1 GLY 2 N 0.0014 0.0049 -0.0019 2 GLY 2 HN 0.0028 0.0051 -0.0021 3 GLY 2 CA 0.0008 0.0064 -0.0025 4 GLY 2 HA1 0.0023 0.0072 -0.0029 5 GLY 2 HA2 0.0000 0.0057 -0.0021 6 GLY 2 C -0.0008 0.0081 -0.0030 7 GLY 2 O -0.0025 0.0087 -0.0031 8 GLY 2 C1 0.0002 0.0031 -0.0011 9 GLY 2 O1 -0.0015 0.0028 -0.0009 10 GLY 2 C2 0.0008 0.0016 -0.0005 11 GLY 2 H2A 0.0019 0.0003 -0.0001 12 GLY 2 H2B 0.0019 0.0024 -0.0009 13 GLY 2 C3 -0.0013 0.0007 -0.0001 14 GLY 2 H3A -0.0024 -0.0000 0.0003 15 GLY 2 H3B -0.0023 0.0021 -0.0005 16 GLY 2 C4 -0.0008 -0.0009 0.0006 17 GLY 2 H4A 0.0002 -0.0001 0.0002 18 GLY 2 H4B 0.0002 -0.0022 0.0010 19 GLY 2 C5 -0.0030 -0.0017 0.0010 20 GLY 2 H5A -0.0035 -0.0032 0.0017 21 GLY 2 H5B -0.0044 -0.0005 0.0007 22 GLY 2 C6 -0.0029 -0.0020 0.0011 23 GLY 2 H6A -0.0019 -0.0034 0.0017 24 GLY 2 H6B -0.0020 -0.0006 0.0005 25 GLY 2 C7 -0.0053 -0.0020 0.0013 26 GLY 2 H7A -0.0062 -0.0034 0.0019 27 GLY 2 H7B -0.0063 -0.0006 0.0008 28 GLY 2 C8 -0.0054 -0.0020 0.0013 29 GLY 2 H8A -0.0072 -0.0021 0.0015 30 GLY 2 H8B -0.0045 -0.0035 0.0019 31 GLY 2 C9 -0.0043 -0.0001 0.0005 32 GLY 2 H9A -0.0025 0.0000 0.0003 33 GLY 2 H9B -0.0053 0.0014 -0.0000 34 GLY 2 C10 -0.0043 -0.0001 0.0005 35 GLY 2 H10A -0.0035 0.0013 -0.0001 36 GLY 2 H10B -0.0032 -0.0015 0.0010 37 GLY 2 C11 -0.0067 -0.0003 0.0007 38 GLY 2 H11A -0.0074 -0.0019 0.0014 39 GLY 2 H11B -0.0078 0.0010 0.0003 40 GLY 2 C12 -0.0066 0.0001 0.0006 41 GLY 2 H12A -0.0058 0.0016 -0.0001 42 GLY 2 H12B -0.0054 -0.0011 0.0010 43 GLY 2 C13 -0.0089 0.0000 0.0007 44 GLY 2 H13A -0.0096 -0.0016 0.0014 45 GLY 2 H13B -0.0101 0.0011 0.0004 46 GLY 2 C14 -0.0088 0.0007 0.0005 47 GLY 2 H14A -0.0075 -0.0003 0.0008 48 GLY 2 H14B -0.0105 0.0004 0.0007 49 GLY 2 H14C -0.0084 0.0023 -0.0002 50 ASN 3 N -0.0085 -0.0005 -0.0008 51 ASN 3 HN -0.0066 -0.0013 0.0013 52 ASN 3 CA -0.0077 -0.0019 -0.0007 53 ASN 3 HA -0.0097 0.0004 -0.0016 54 ASN 3 CB -0.0045 -0.0019 0.0036 55 ASN 3 HB1 -0.0038 -0.0030 0.0036 56 ASN 3 HB2 -0.0023 -0.0041 0.0047 57 ASN 3 CG -0.0051 0.0027 0.0066 58 ASN 3 OD1 -0.0064 0.0053 0.0069 59 ASN 3 ND2 -0.0040 0.0038 0.0090 60 ASN 3 HD21 -0.0044 0.0068 0.0109 61 ASN 3 HD22 -0.0034 0.0019 0.0082 62 ASN 3 C -0.0073 -0.0064 -0.0039 63 ASN 3 O -0.0073 -0.0087 -0.0059 64 ARG 4 N -0.0134 -0.0086 -0.0071 65 ARG 4 HN -0.0133 -0.0106 -0.0069 66 ARG 4 CA -0.0115 -0.0086 -0.0083 67 ARG 4 HA -0.0114 -0.0062 -0.0087 68 ARG 4 CB -0.0085 -0.0099 -0.0102 69 ARG 4 HB1 -0.0070 -0.0096 -0.0112 70 ARG 4 HB2 -0.0084 -0.0127 -0.0099 71 ARG 4 CG -0.0072 -0.0082 -0.0112 72 ARG 4 HG1 -0.0050 -0.0094 -0.0126 73 ARG 4 HG2 -0.0085 -0.0089 -0.0103 74 ARG 4 CD -0.0072 -0.0044 -0.0117 75 ARG 4 HD1 -0.0094 -0.0032 -0.0104 76 ARG 4 HD2 -0.0059 -0.0037 -0.0127 77 ARG 4 NE -0.0058 -0.0033 -0.0128 78 ARG 4 HE -0.0046 -0.0050 -0.0134 79 ARG 4 CZ -0.0063 -0.0003 -0.0129 80 ARG 4 NH1 -0.0079 0.0022 -0.0121 81 ARG 4 HH11 -0.0092 0.0015 -0.0112 82 ARG 4 HH12 -0.0085 0.0042 -0.0120 83 ARG 4 NH2 -0.0049 0.0004 -0.0139 84 ARG 4 HH21 -0.0053 0.0026 -0.0139 85 ARG 4 HH22 -0.0037 -0.0015 -0.0144 86 ARG 4 C -0.0124 -0.0110 -0.0074 87 ARG 4 O -0.0115 -0.0107 -0.0081 88 ALA 5 N -0.0092 -0.0070 -0.0046 89 ALA 5 HN -0.0088 -0.0058 -0.0044 90 ALA 5 CA -0.0087 -0.0078 -0.0041 91 ALA 5 HA -0.0093 -0.0089 -0.0045 92 ALA 5 CB -0.0087 -0.0066 -0.0043 93 ALA 5 HB1 -0.0083 -0.0072 -0.0039 94 ALA 5 HB2 -0.0097 -0.0063 -0.0052 95 ALA 5 HB3 -0.0081 -0.0054 -0.0039 96 ALA 5 C -0.0073 -0.0083 -0.0029 97 ALA 5 O -0.0066 -0.0074 -0.0024 98 PHE 6 N -0.0051 -0.0021 -0.0035 99 PHE 6 HN -0.0063 -0.0024 -0.0038 100 PHE 6 CA -0.0031 -0.0034 -0.0025 101 PHE 6 HA -0.0018 -0.0028 -0.0023 102 PHE 6 CB -0.0037 -0.0060 -0.0020 103 PHE 6 HB1 -0.0023 -0.0071 -0.0013 104 PHE 6 HB2 -0.0053 -0.0067 -0.0023 105 PHE 6 CG -0.0038 -0.0063 -0.0019 106 PHE 6 CD1 -0.0058 -0.0059 -0.0026 107 PHE 6 HD1 -0.0073 -0.0054 -0.0032 108 PHE 6 CE1 -0.0058 -0.0059 -0.0026 109 PHE 6 HE1 -0.0073 -0.0055 -0.0032 110 PHE 6 CZ -0.0039 -0.0065 -0.0019 111 PHE 6 HZ -0.0039 -0.0065 -0.0019 112 PHE 6 CD2 -0.0019 -0.0070 -0.0012 113 PHE 6 HD2 -0.0004 -0.0074 -0.0006 114 PHE 6 CE2 -0.0019 -0.0071 -0.0011 115 PHE 6 HE2 -0.0004 -0.0075 -0.0006 116 PHE 6 C -0.0019 -0.0032 -0.0022 117 PHE 6 O -0.0030 -0.0029 -0.0026 118 LYS 7 N 0.0021 -0.0026 0.0020 119 LYS 7 HN 0.0036 -0.0034 0.0025 120 LYS 7 CA 0.0041 -0.0019 0.0020 121 LYS 7 HA 0.0022 -0.0014 0.0015 122 LYS 7 CB 0.0069 0.0012 0.0012 123 LYS 7 HB1 0.0054 0.0036 -0.0000 124 LYS 7 HB2 0.0083 0.0016 0.0012 125 LYS 7 CG 0.0098 0.0010 0.0017 126 LYS 7 HG1 0.0108 -0.0017 0.0029 127 LYS 7 HG2 0.0085 0.0014 0.0013 128 LYS 7 CD 0.0132 0.0036 0.0012 129 LYS 7 HD1 0.0124 0.0063 -0.0000 130 LYS 7 HD2 0.0140 0.0034 0.0014 131 LYS 7 CE 0.0166 0.0028 0.0021 132 LYS 7 HE1 0.0190 0.0044 0.0018 133 LYS 7 HE2 0.0172 0.0000 0.0033 134 LYS 7 NZ 0.0162 0.0036 0.0017 135 LYS 7 HZ1 0.0166 0.0062 0.0007 136 LYS 7 HZ2 0.0136 0.0028 0.0016 137 LYS 7 HZ3 0.0182 0.0023 0.0025 138 LYS 7 C 0.0061 -0.0050 0.0036 139 LYS 7 O 0.0069 -0.0074 0.0046 140 SER 8 N 0.0022 0.0028 -0.0018 141 SER 8 HN 0.0026 0.0030 -0.0011 142 SER 8 CA 0.0026 0.0030 -0.0027 143 SER 8 HA 0.0021 0.0028 -0.0033 144 SER 8 CB 0.0035 0.0032 -0.0031 145 SER 8 HB1 0.0032 0.0032 -0.0032 146 SER 8 HB2 0.0038 0.0033 -0.0038 147 SER 8 OG 0.0043 0.0035 -0.0023 148 SER 8 HG1 0.0040 0.0034 -0.0017 149 SER 8 C 0.0030 0.0031 -0.0025 150 SER 8 O 0.0031 0.0031 -0.0017 151 HIS 9 N -0.0040 0.0027 -0.0076 152 HIS 9 HN -0.0041 0.0034 -0.0095 153 HIS 9 CA -0.0039 0.0024 -0.0069 154 HIS 9 HA -0.0046 0.0030 -0.0086 155 HIS 9 CB -0.0009 0.0024 -0.0063 156 HIS 9 HB1 -0.0009 0.0022 -0.0057 157 HIS 9 HB2 0.0001 0.0018 -0.0046 158 HIS 9 CD2 0.0030 0.0037 -0.0092 159 HIS 9 HD2 0.0040 0.0033 -0.0080 160 HIS 9 CG 0.0008 0.0034 -0.0086 161 HIS 9 NE2 0.0036 0.0047 -0.0118 162 HIS 9 HE2 0.0050 0.0052 -0.0129 163 HIS 9 ND1 0.0002 0.0041 -0.0108 164 HIS 9 HD1 -0.0013 0.0041 -0.0109 165 HIS 9 CE1 0.0019 0.0049 -0.0126 166 HIS 9 HE1 0.0019 0.0057 -0.0147 167 HIS 9 C -0.0061 0.0016 -0.0048 168 HIS 9 O -0.0086 0.0016 -0.0052 169 HIS 10 N -0.0304 -0.0154 0.0221 170 HIS 10 HN -0.0421 -0.0103 0.0228 171 HIS 10 CA -0.0172 -0.0022 0.0110 172 HIS 10 HA -0.0026 -0.0096 0.0106 173 HIS 10 CB -0.0136 0.0121 0.0021 174 HIS 10 HB1 -0.0027 0.0216 -0.0062 175 HIS 10 HB2 -0.0283 0.0210 0.0017 176 HIS 10 CD2 -0.0129 0.0041 0.0063 177 HIS 10 HD2 -0.0281 0.0101 0.0075 178 HIS 10 CG -0.0048 0.0033 0.0043 179 HIS 10 NE2 0.0027 -0.0038 0.0059 180 HIS 10 HE2 0.0021 -0.0048 0.0067 181 HIS 10 ND1 0.0153 -0.0048 0.0027 182 HIS 10 HD1 0.0251 -0.0069 0.0010 183 HIS 10 CE1 0.0194 -0.0089 0.0037 184 HIS 10 HE1 0.0343 -0.0153 0.0027 185 HIS 10 C -0.0271 0.0097 0.0075 186 HIS 10 O -0.0194 0.0235 -0.0023 187 GLY 11 N 0.0003 0.0051 -0.0039 188 GLY 11 HN 0.0002 0.0062 -0.0019 189 GLY 11 CA 0.0026 0.0038 -0.0053 190 GLY 11 HA1 0.0025 0.0027 -0.0074 191 GLY 11 HA2 0.0048 0.0040 -0.0042 192 GLY 11 C 0.0022 0.0038 -0.0055 193 GLY 11 O 0.0041 0.0029 -0.0065 194 HIS 12 N 0.0034 0.0006 -0.0010 195 HIS 12 HN 0.0023 0.0008 0.0001 196 HIS 12 CA 0.0048 -0.0006 -0.0026 197 HIS 12 HA 0.0052 -0.0021 -0.0032 198 HIS 12 CB 0.0040 -0.0016 -0.0020 199 HIS 12 HB1 0.0052 -0.0022 -0.0032 200 HIS 12 HB2 0.0034 -0.0001 -0.0012 201 HIS 12 CD2 0.0025 -0.0059 -0.0013 202 HIS 12 HD2 0.0033 -0.0064 -0.0022 203 HIS 12 CG 0.0026 -0.0039 -0.0011 204 HIS 12 NE2 0.0010 -0.0075 -0.0002 205 HIS 12 HE2 0.0006 -0.0092 -0.0001 206 HIS 12 ND1 0.0013 -0.0041 0.0001 207 HIS 12 HD1 0.0010 -0.0029 0.0006 208 HIS 12 CE1 0.0004 -0.0063 0.0006 209 HIS 12 HE1 -0.0008 -0.0072 0.0015 210 HIS 12 C 0.0065 0.0012 -0.0039 211 HIS 12 O 0.0065 0.0035 -0.0034 212 PHE 13 N 0.0005 0.0019 -0.0014 213 PHE 13 HN 0.0000 0.0010 -0.0021 214 PHE 13 CA 0.0014 0.0028 -0.0023 215 PHE 13 HA 0.0021 0.0040 -0.0016 216 PHE 13 CB 0.0019 0.0027 -0.0043 217 PHE 13 HB1 0.0027 0.0035 -0.0049 218 PHE 13 HB2 0.0012 0.0016 -0.0050 219 PHE 13 CG 0.0022 0.0031 -0.0044 220 PHE 13 CD1 0.0030 0.0045 -0.0037 221 PHE 13 HD1 0.0035 0.0053 -0.0030 222 PHE 13 CE1 0.0033 0.0048 -0.0038 223 PHE 13 HE1 0.0039 0.0059 -0.0031 224 PHE 13 CZ 0.0027 0.0037 -0.0046 225 PHE 13 HZ 0.0029 0.0040 -0.0047 226 PHE 13 CD2 0.0016 0.0020 -0.0053 227 PHE 13 HD2 0.0010 0.0009 -0.0059 228 PHE 13 CE2 0.0019 0.0023 -0.0054 229 PHE 13 HE2 0.0014 0.0015 -0.0060 230 PHE 13 C 0.0010 0.0023 -0.0021 231 PHE 13 O 0.0000 0.0010 -0.0021 232 LEU 14 N -0.0030 0.0064 0.0000 233 LEU 14 HN -0.0030 0.0061 -0.0000 234 LEU 14 CA -0.0041 0.0054 0.0003 235 LEU 14 HA -0.0036 0.0055 0.0001 236 LEU 14 CB -0.0041 0.0035 0.0002 237 LEU 14 HB1 -0.0049 0.0028 0.0003 238 LEU 14 HB2 -0.0047 0.0034 0.0003 239 LEU 14 CG -0.0024 0.0027 -0.0004 240 LEU 14 HG -0.0017 0.0033 -0.0005 241 LEU 14 CD1 -0.0026 0.0008 -0.0004 242 LEU 14 HD11 -0.0033 0.0001 -0.0003 243 LEU 14 HD12 -0.0013 0.0002 -0.0008 244 LEU 14 HD13 -0.0032 0.0006 -0.0003 245 LEU 14 CD2 -0.0015 0.0030 -0.0006 246 LEU 14 HD21 -0.0012 0.0043 -0.0006 247 LEU 14 HD22 -0.0003 0.0023 -0.0010 248 LEU 14 HD23 -0.0022 0.0025 -0.0005 249 LEU 14 C -0.0058 0.0062 0.0008 250 LEU 14 O -0.0065 0.0066 0.0010 251 SER 15 N -0.0072 0.0106 -0.0002 252 SER 15 HN -0.0086 0.0107 0.0004 253 SER 15 CA -0.0080 0.0109 -0.0011 254 SER 15 HA -0.0065 0.0107 -0.0010 255 SER 15 CB -0.0087 0.0115 -0.0038 256 SER 15 HB1 -0.0096 0.0117 -0.0044 257 SER 15 HB2 -0.0100 0.0117 -0.0040 258 SER 15 OG -0.0067 0.0114 -0.0052 259 SER 15 HG1 -0.0056 0.0111 -0.0043 260 SER 15 C -0.0100 0.0110 0.0003 261 SER 15 O -0.0115 0.0110 0.0014 262 ALA 16 N -0.0137 0.0185 -0.0075 263 ALA 16 HN -0.0120 0.0199 -0.0096 264 ALA 16 CA -0.0172 0.0170 -0.0063 265 ALA 16 HA -0.0186 0.0156 -0.0038 266 ALA 16 CB -0.0154 0.0170 -0.0048 267 ALA 16 HB1 -0.0128 0.0168 -0.0022 268 ALA 16 HB2 -0.0140 0.0184 -0.0074 269 ALA 16 HB3 -0.0179 0.0158 -0.0037 270 ALA 16 C -0.0207 0.0173 -0.0099 271 ALA 16 O -0.0199 0.0188 -0.0135 272 GLU 17 N -0.0164 0.0125 -0.0152 273 GLU 17 HN -0.0187 0.0046 -0.0004 274 GLU 17 CA -0.0326 0.0059 -0.0323 275 GLU 17 HA -0.0301 0.0145 -0.0481 276 GLU 17 CB -0.0402 -0.0004 -0.0323 277 GLU 17 HB1 -0.0548 -0.0090 -0.0412 278 GLU 17 HB2 -0.0395 -0.0068 -0.0151 279 GLU 17 CG -0.0310 0.0119 -0.0434 280 GLU 17 HG1 -0.0163 0.0207 -0.0350 281 GLU 17 HG2 -0.0322 0.0180 -0.0608 282 GLU 17 CD -0.0403 0.0037 -0.0424 283 GLU 17 OE1 -0.0309 0.0100 -0.0386 284 GLU 17 OE2 -0.0570 -0.0103 -0.0423 285 GLU 17 C -0.0481 -0.0081 -0.0295 286 GLU 17 O -0.0526 -0.0190 -0.0121 287 GLY 18 N -0.0216 -0.0174 -0.0448 288 GLY 18 HN -0.0084 -0.0125 -0.0702 289 GLY 18 CA -0.0349 -0.0314 -0.0474 290 GLY 18 HA1 -0.0594 -0.0541 -0.0425 291 GLY 18 HA2 -0.0250 -0.0313 -0.0776 292 GLY 18 C -0.0280 -0.0147 -0.0168 293 GLY 18 O -0.0026 0.0091 -0.0211 294 GLU 19 N 0.0007 -0.0529 0.0118 295 GLU 19 HN 0.0002 -0.0641 0.0186 296 GLU 19 CA -0.0015 -0.0134 -0.0123 297 GLU 19 HA 0.0064 -0.0030 -0.0186 298 GLU 19 CB 0.0305 0.0032 -0.0224 299 GLU 19 HB1 0.0275 0.0336 -0.0410 300 GLU 19 HB2 0.0223 -0.0067 -0.0164 301 GLU 19 CG 0.0782 -0.0056 -0.0169 302 GLU 19 HG1 0.0844 -0.0355 0.0014 303 GLU 19 HG2 0.0873 0.0056 -0.0237 304 GLU 19 CD 0.1083 0.0121 -0.0276 305 GLU 19 OE1 0.0997 0.0442 -0.0472 306 GLU 19 OE2 0.1402 -0.0063 -0.0163 307 GLU 19 C -0.0462 0.0011 -0.0213 308 GLU 19 O -0.0517 0.0341 -0.0414 309 ALA 20 N -0.0245 -0.0049 -0.0062 310 ALA 20 HN -0.0248 -0.0037 -0.0056 311 ALA 20 CA -0.0236 -0.0046 -0.0028 312 ALA 20 HA -0.0239 -0.0046 -0.0040 313 ALA 20 CB -0.0214 -0.0081 -0.0003 314 ALA 20 HB1 -0.0207 -0.0081 0.0022 315 ALA 20 HB2 -0.0209 -0.0109 -0.0023 316 ALA 20 HB3 -0.0210 -0.0081 0.0012 317 ALA 20 C -0.0244 -0.0007 -0.0001 318 ALA 20 O -0.0254 0.0016 -0.0004 319 VAL 21 N -0.0147 0.0068 0.0028 320 VAL 21 HN -0.0138 0.0049 0.0028 321 VAL 21 CA -0.0136 0.0089 0.0039 322 VAL 21 HA -0.0145 0.0109 0.0038 323 VAL 21 CB -0.0136 0.0083 0.0037 324 VAL 21 HB -0.0125 0.0063 0.0039 325 VAL 21 CG1 -0.0127 0.0107 0.0048 326 VAL 21 HG11 -0.0108 0.0110 0.0059 327 VAL 21 HG12 -0.0139 0.0126 0.0045 328 VAL 21 HG13 -0.0128 0.0102 0.0046 329 VAL 21 CG2 -0.0163 0.0080 0.0021 330 VAL 21 HG21 -0.0164 0.0077 0.0020 331 VAL 21 HG22 -0.0176 0.0098 0.0018 332 VAL 21 HG23 -0.0170 0.0061 0.0013 333 VAL 21 C -0.0109 0.0088 0.0053 334 VAL 21 O -0.0097 0.0066 0.0055 335 LYS 22 N -0.0012 0.0088 0.0053 336 LYS 22 HN -0.0055 0.0104 0.0082 337 LYS 22 CA 0.0031 0.0077 0.0105 338 LYS 22 HA 0.0059 0.0065 0.0065 339 LYS 22 CB 0.0095 0.0059 0.0163 340 LYS 22 HB1 0.0135 0.0042 0.0119 341 LYS 22 HB2 0.0134 0.0048 0.0196 342 LYS 22 CG 0.0060 0.0075 0.0228 343 LYS 22 HG1 0.0047 0.0083 0.0288 344 LYS 22 HG2 -0.0000 0.0094 0.0204 345 LYS 22 CD 0.0112 0.0059 0.0248 346 LYS 22 HD1 0.0072 0.0075 0.0288 347 LYS 22 HD2 0.0123 0.0051 0.0188 348 LYS 22 CE 0.0192 0.0035 0.0296 349 LYS 22 HE1 0.0236 0.0018 0.0254 350 LYS 22 HE2 0.0180 0.0043 0.0354 351 LYS 22 NZ 0.0228 0.0025 0.0327 352 LYS 22 HZ1 0.0277 0.0011 0.0369 353 LYS 22 HZ2 0.0241 0.0017 0.0278 354 LYS 22 HZ3 0.0182 0.0043 0.0358 355 LYS 22 C -0.0031 0.0101 0.0158 356 LYS 22 O -0.0097 0.0124 0.0174 357 THR 23 N 0.0082 0.0060 0.0091 358 THR 23 HN 0.0078 0.0075 0.0087 359 THR 23 CA 0.0072 0.0043 0.0079 360 THR 23 HA 0.0075 0.0030 0.0083 361 THR 23 CB 0.0059 0.0050 0.0061 362 THR 23 HB 0.0056 0.0063 0.0057 363 THR 23 OG1 0.0058 0.0057 0.0060 364 THR 23 HG1 0.0049 0.0062 0.0049 365 THR 23 CG2 0.0049 0.0031 0.0048 366 THR 23 HG21 0.0040 0.0036 0.0036 367 THR 23 HG22 0.0048 0.0026 0.0047 368 THR 23 HG23 0.0052 0.0017 0.0053 369 THR 23 C 0.0072 0.0035 0.0079 370 THR 23 O 0.0073 0.0047 0.0081 371 HIS 24 N 0.0053 -0.0021 0.0027 372 HIS 24 HN 0.0065 -0.0019 0.0030 373 HIS 24 CA 0.0049 -0.0024 0.0009 374 HIS 24 HA 0.0035 -0.0025 0.0008 375 HIS 24 CB 0.0054 -0.0025 0.0002 376 HIS 24 HB1 0.0068 -0.0023 0.0004 377 HIS 24 HB2 0.0048 -0.0024 0.0009 378 HIS 24 CD2 0.0060 -0.0029 -0.0027 379 HIS 24 HD2 0.0072 -0.0028 -0.0026 380 HIS 24 CG 0.0051 -0.0028 -0.0016 381 HIS 24 NE2 0.0051 -0.0032 -0.0041 382 HIS 24 HE2 0.0053 -0.0034 -0.0052 383 HIS 24 ND1 0.0036 -0.0030 -0.0022 384 HIS 24 HD1 0.0027 -0.0030 -0.0017 385 HIS 24 CE1 0.0037 -0.0033 -0.0038 386 HIS 24 HE1 0.0027 -0.0035 -0.0047 387 HIS 24 C 0.0057 -0.0025 -0.0000 388 HIS 24 O 0.0071 -0.0023 0.0002 389 HIS 25 N 0.0014 -0.0167 -0.0114 390 HIS 25 HN -0.0038 -0.0169 -0.0124 391 HIS 25 CA 0.0086 -0.0114 -0.0145 392 HIS 25 HA 0.0147 -0.0134 -0.0114 393 HIS 25 CB 0.0080 -0.0089 -0.0168 394 HIS 25 HB1 0.0091 -0.0131 -0.0129 395 HIS 25 HB2 0.0132 -0.0046 -0.0195 396 HIS 25 CD2 -0.0034 -0.0006 -0.0265 397 HIS 25 HD2 0.0002 0.0043 -0.0301 398 HIS 25 CG -0.0007 -0.0068 -0.0205 399 HIS 25 NE2 -0.0120 -0.0017 -0.0274 400 HIS 25 HE2 -0.0159 0.0019 -0.0314 401 HIS 25 ND1 -0.0075 -0.0118 -0.0176 402 HIS 25 HD1 -0.0074 -0.0167 -0.0132 403 HIS 25 CE1 -0.0142 -0.0084 -0.0220 404 HIS 25 HE1 -0.0206 -0.0109 -0.0212 405 HIS 25 C 0.0090 -0.0054 -0.0197 406 HIS 25 O 0.0160 -0.0017 -0.0215 407 GLY 26 N 0.0045 -0.0086 -0.0116 408 GLY 26 HN 0.0042 -0.0083 -0.0113 409 GLY 26 CA 0.0034 -0.0084 -0.0106 410 GLY 26 HA1 0.0032 -0.0098 -0.0107 411 GLY 26 HA2 0.0024 -0.0080 -0.0096 412 GLY 26 C 0.0039 -0.0067 -0.0106 413 GLY 26 O 0.0048 -0.0052 -0.0111 414 HIS 27 N -0.0021 0.0033 0.0014 415 HIS 27 HN -0.0042 0.0021 0.0007 416 HIS 27 CA -0.0017 0.0093 0.0020 417 HIS 27 HA -0.0017 0.0110 0.0022 418 HIS 27 CB 0.0033 0.0116 0.0035 419 HIS 27 HB1 0.0031 0.0162 0.0038 420 HIS 27 HB2 0.0034 0.0101 0.0034 421 HIS 27 CD2 0.0126 0.0065 0.0054 422 HIS 27 HD2 0.0132 0.0044 0.0054 423 HIS 27 CG 0.0084 0.0098 0.0046 424 HIS 27 NE2 0.0161 0.0061 0.0063 425 HIS 27 HE2 0.0195 0.0038 0.0070 426 HIS 27 ND1 0.0092 0.0115 0.0050 427 HIS 27 HD1 0.0068 0.0140 0.0046 428 HIS 27 CE1 0.0139 0.0092 0.0060 429 HIS 27 HE1 0.0157 0.0096 0.0065 430 HIS 27 C -0.0070 0.0111 0.0008 431 HIS 27 O -0.0087 0.0084 0.0001 432 HIS 28 N 0.0073 0.0084 0.0151 433 HIS 28 HN 0.0104 0.0115 0.0159 434 HIS 28 CA 0.0088 0.0068 0.0069 435 HIS 28 HA 0.0132 0.0097 0.0035 436 HIS 28 CB 0.0038 0.0001 0.0013 437 HIS 28 HB1 0.0039 -0.0002 0.0000 438 HIS 28 HB2 0.0055 -0.0005 -0.0049 439 HIS 28 CD2 -0.0085 -0.0098 0.0060 440 HIS 28 HD2 -0.0088 -0.0103 0.0053 441 HIS 28 CG -0.0032 -0.0053 0.0047 442 HIS 28 NE2 -0.0142 -0.0142 0.0086 443 HIS 28 HE2 -0.0188 -0.0180 0.0100 444 HIS 28 ND1 -0.0057 -0.0070 0.0064 445 HIS 28 HD1 -0.0032 -0.0048 0.0059 446 HIS 28 CE1 -0.0122 -0.0123 0.0088 447 HIS 28 HE1 -0.0154 -0.0145 0.0109 448 HIS 28 C 0.0107 0.0084 0.0065 449 HIS 28 O 0.0144 0.0097 0.0001 450 ASP 29 N 0.0009 -0.0085 0.0206 451 ASP 29 HN -0.0006 -0.0076 0.0196 452 ASP 29 CA 0.0017 -0.0075 0.0236 453 ASP 29 HA 0.0019 -0.0073 0.0242 454 ASP 29 CB -0.0001 -0.0050 0.0246 455 ASP 29 HB1 0.0005 -0.0042 0.0269 456 ASP 29 HB2 -0.0005 -0.0051 0.0239 457 ASP 29 CG -0.0024 -0.0034 0.0234 458 ASP 29 OD1 -0.0041 -0.0016 0.0235 459 ASP 29 OD2 -0.0024 -0.0039 0.0226 460 ASP 29 C 0.0041 -0.0090 0.0250 461 ASP 29 O 0.0046 -0.0101 0.0241 462 HIS 30 N -0.0052 0.0199 -0.0099 463 HIS 30 HN -0.0045 0.0229 -0.0072 464 HIS 30 CA 0.0014 0.0162 -0.0050 465 HIS 30 HA 0.0011 0.0106 -0.0092 466 HIS 30 CB 0.0091 0.0122 0.0011 467 HIS 30 HB1 0.0140 0.0090 0.0046 468 HIS 30 HB2 0.0097 0.0180 0.0058 469 HIS 30 CD2 0.0102 0.0043 -0.0030 470 HIS 30 HD2 0.0102 0.0097 0.0007 471 HIS 30 CG 0.0097 0.0044 -0.0035 472 HIS 30 NE2 0.0109 -0.0046 -0.0084 473 HIS 30 HE2 0.0111 -0.0069 -0.0098 474 HIS 30 ND1 0.0101 -0.0041 -0.0089 475 HIS 30 HD1 0.0100 -0.0060 -0.0104 476 HIS 30 CE1 0.0108 -0.0093 -0.0118 477 HIS 30 HE1 0.0111 -0.0166 -0.0165 478 HIS 30 C 0.0012 0.0242 0.0003 479 HIS 30 O -0.0008 0.0324 0.0037 480 HIS 31 N -0.0105 -0.0001 -0.0129 481 HIS 31 HN -0.0117 0.0022 -0.0118 482 HIS 31 CA -0.0098 -0.0017 -0.0141 483 HIS 31 HA -0.0078 -0.0039 -0.0132 484 HIS 31 CB -0.0106 0.0004 -0.0124 485 HIS 31 HB1 -0.0103 -0.0007 -0.0135 486 HIS 31 HB2 -0.0126 0.0027 -0.0128 487 HIS 31 CD2 -0.0093 0.0030 -0.0056 488 HIS 31 HD2 -0.0107 0.0048 -0.0057 489 HIS 31 CG -0.0089 0.0008 -0.0084 490 HIS 31 NE2 -0.0073 0.0024 -0.0026 491 HIS 31 HE2 -0.0070 0.0035 -0.0001 492 HIS 31 ND1 -0.0069 -0.0011 -0.0071 493 HIS 31 HD1 -0.0062 -0.0029 -0.0085 494 HIS 31 CE1 -0.0060 -0.0001 -0.0036 495 HIS 31 HE1 -0.0043 -0.0010 -0.0017 496 HIS 31 C -0.0111 -0.0027 -0.0181 497 HIS 31 O -0.0131 -0.0013 -0.0201 498 THR 32 N -0.0153 -0.0022 -0.0150 499 THR 32 HN -0.0179 -0.0004 -0.0177 500 THR 32 CA -0.0133 -0.0004 -0.0109 501 THR 32 HA -0.0112 -0.0006 -0.0078 502 THR 32 CB -0.0155 0.0052 -0.0104 503 THR 32 HB -0.0178 0.0055 -0.0136 504 THR 32 OG1 -0.0168 0.0085 -0.0101 505 THR 32 HG1 -0.0170 0.0064 -0.0118 506 THR 32 CG2 -0.0134 0.0071 -0.0059 507 THR 32 HG21 -0.0151 0.0113 -0.0055 508 THR 32 HG22 -0.0124 0.0049 -0.0059 509 THR 32 HG23 -0.0112 0.0069 -0.0027 510 THR 32 C -0.0119 -0.0039 -0.0111 511 THR 32 O -0.0138 -0.0047 -0.0145 512 HIS 33 N -0.0121 -0.0090 -0.0094 513 HIS 33 HN -0.0077 -0.0085 -0.0056 514 HIS 33 CA -0.0116 -0.0115 -0.0093 515 HIS 33 HA -0.0166 -0.0132 -0.0138 516 HIS 33 CB -0.0061 -0.0197 -0.0062 517 HIS 33 HB1 -0.0054 -0.0213 -0.0060 518 HIS 33 HB2 -0.0008 -0.0184 -0.0016 519 HIS 33 CD2 -0.0136 -0.0298 -0.0143 520 HIS 33 HD2 -0.0183 -0.0254 -0.0174 521 HIS 33 CG -0.0079 -0.0281 -0.0092 522 HIS 33 NE2 -0.0123 -0.0386 -0.0147 523 HIS 33 HE2 -0.0153 -0.0418 -0.0178 524 HIS 33 ND1 -0.0031 -0.0358 -0.0066 525 HIS 33 HD1 0.0016 -0.0365 -0.0028 526 HIS 33 CE1 -0.0059 -0.0418 -0.0100 527 HIS 33 HE1 -0.0034 -0.0486 -0.0091 528 HIS 33 C -0.0097 -0.0035 -0.0063 529 HIS 33 O -0.0045 0.0004 -0.0014 530 PHE 34 N -0.0071 0.0011 -0.0021 531 PHE 34 HN -0.0085 0.0003 -0.0030 532 PHE 34 CA -0.0068 0.0037 -0.0011 533 PHE 34 HA -0.0058 0.0047 -0.0004 534 PHE 34 CB -0.0093 0.0055 -0.0018 535 PHE 34 HB1 -0.0089 0.0075 -0.0011 536 PHE 34 HB2 -0.0104 0.0045 -0.0026 537 PHE 34 CG -0.0108 0.0061 -0.0023 538 PHE 34 CD1 -0.0101 0.0079 -0.0015 539 PHE 34 HD1 -0.0084 0.0088 -0.0004 540 PHE 34 CE1 -0.0116 0.0086 -0.0020 541 PHE 34 HE1 -0.0110 0.0100 -0.0013 542 PHE 34 CZ -0.0138 0.0074 -0.0033 543 PHE 34 HZ -0.0150 0.0079 -0.0037 544 PHE 34 CD2 -0.0130 0.0049 -0.0037 545 PHE 34 HD2 -0.0136 0.0036 -0.0044 546 PHE 34 CE2 -0.0145 0.0056 -0.0042 547 PHE 34 HE2 -0.0162 0.0047 -0.0053 548 PHE 34 C -0.0050 0.0036 -0.0004 549 PHE 34 O -0.0054 0.0024 -0.0009 550 HIS 35 N -0.0018 0.0144 0.0027 551 HIS 35 HN -0.0013 0.0156 0.0031 552 HIS 35 CA 0.0034 0.0162 0.0040 553 HIS 35 HA 0.0027 0.0141 0.0032 554 HIS 35 CB 0.0102 0.0137 0.0042 555 HIS 35 HB1 0.0144 0.0157 0.0054 556 HIS 35 HB2 0.0107 0.0151 0.0047 557 HIS 35 CD2 0.0090 0.0021 0.0002 558 HIS 35 HD2 0.0066 0.0028 0.0001 559 HIS 35 CG 0.0108 0.0066 0.0019 560 HIS 35 NE2 0.0107 -0.0039 -0.0015 561 HIS 35 HE2 0.0099 -0.0080 -0.0030 562 HIS 35 ND1 0.0138 0.0032 0.0012 563 HIS 35 HD1 0.0159 0.0051 0.0022 564 HIS 35 CE1 0.0136 -0.0030 -0.0008 565 HIS 35 HE1 0.0157 -0.0068 -0.0018 566 HIS 35 C 0.0033 0.0233 0.0063 567 HIS 35 O 0.0035 0.0268 0.0075 568 VAL 36 N 0.0046 0.0070 -0.0006 569 VAL 36 HN 0.0061 0.0073 -0.0015 570 VAL 36 CA 0.0049 0.0055 0.0015 571 VAL 36 HA 0.0036 0.0053 0.0022 572 VAL 36 CB 0.0074 0.0049 0.0019 573 VAL 36 HB 0.0088 0.0051 0.0012 574 VAL 36 CG1 0.0077 0.0033 0.0042 575 VAL 36 HG11 0.0076 0.0028 0.0050 576 VAL 36 HG12 0.0062 0.0031 0.0050 577 VAL 36 HG13 0.0095 0.0029 0.0045 578 VAL 36 CG2 0.0078 0.0055 0.0009 579 VAL 36 HG21 0.0065 0.0053 0.0016 580 VAL 36 HG22 0.0077 0.0066 -0.0008 581 VAL 36 HG23 0.0097 0.0051 0.0011 582 VAL 36 C 0.0044 0.0049 0.0026 583 VAL 36 O 0.0055 0.0051 0.0020 584 GLU 37 N 0.0101 0.0146 0.0064 585 GLU 37 HN 0.0135 0.0107 0.0065 586 GLU 37 CA -0.0004 0.0109 0.0044 587 GLU 37 HA -0.0037 0.0157 0.0044 588 GLU 37 CB -0.0079 0.0118 0.0034 589 GLU 37 HB1 -0.0051 0.0063 0.0033 590 GLU 37 HB2 -0.0071 0.0201 0.0043 591 GLU 37 CG -0.0197 0.0097 0.0014 592 GLU 37 HG1 -0.0223 0.0149 0.0015 593 GLU 37 HG2 -0.0211 0.0013 0.0004 594 GLU 37 CD -0.0266 0.0127 0.0006 595 GLU 37 OE1 -0.0268 0.0065 -0.0000 596 GLU 37 OE2 -0.0314 0.0216 0.0007 597 GLU 37 C 0.0003 -0.0006 0.0034 598 GLU 37 O 0.0058 -0.0073 0.0036 599 ASN 38 N 0.0097 0.0127 0.0062 600 ASN 38 HN -0.0051 0.0290 0.0055 601 ASN 38 CA 0.0108 -0.0280 0.0085 602 ASN 38 HA 0.0374 -0.0388 0.0087 603 ASN 38 CB 0.0133 -0.0366 0.0089 604 ASN 38 HB1 0.0428 -0.0291 0.0081 605 ASN 38 HB2 0.0090 -0.0673 0.0107 606 ASN 38 CG -0.0161 -0.0141 0.0080 607 ASN 38 OD1 -0.0504 -0.0197 0.0088 608 ASN 38 ND2 -0.0024 0.0122 0.0064 609 ASN 38 HD21 -0.0219 0.0260 0.0059 610 ASN 38 HD22 0.0256 0.0155 0.0058 611 ASN 38 C -0.0202 -0.0515 0.0102 612 ASN 38 O -0.0518 -0.0385 0.0099 613 HIS 39 N 0.0018 -0.0120 -0.0023 614 HIS 39 HN 0.0070 -0.0129 0.0003 615 HIS 39 CA -0.0022 -0.0198 -0.0040 616 HIS 39 HA -0.0082 -0.0191 -0.0070 617 HIS 39 CB -0.0012 -0.0218 -0.0035 618 HIS 39 HB1 -0.0030 -0.0284 -0.0042 619 HIS 39 HB2 0.0048 -0.0210 -0.0006 620 HIS 39 CD2 -0.0041 -0.0090 -0.0053 621 HIS 39 HD2 0.0012 -0.0053 -0.0028 622 HIS 39 CG -0.0060 -0.0162 -0.0060 623 HIS 39 NE2 -0.0105 -0.0068 -0.0085 624 HIS 39 HE2 -0.0114 -0.0012 -0.0091 625 HIS 39 ND1 -0.0134 -0.0186 -0.0095 626 HIS 39 HD1 -0.0162 -0.0238 -0.0108 627 HIS 39 CE1 -0.0159 -0.0127 -0.0109 628 HIS 39 HE1 -0.0217 -0.0126 -0.0138 629 HIS 39 C 0.0008 -0.0271 -0.0023 630 HIS 39 O 0.0016 -0.0342 -0.0017 631 GLY 40 N 0.0074 0.0029 -0.0224 632 GLY 40 HN 0.0103 0.0205 -0.0284 633 GLY 40 CA 0.0139 -0.0024 -0.0063 634 GLY 40 HA1 0.0073 -0.0208 -0.0068 635 GLY 40 HA2 0.0161 0.0115 -0.0113 636 GLY 40 C 0.0273 -0.0004 0.0182 637 GLY 40 O 0.0352 0.0161 0.0224 638 GLY 41 N 0.0308 0.0296 -0.0289 639 GLY 41 HN 0.0092 0.0194 -0.0012 640 GLY 41 CA 0.0379 0.0306 0.0088 641 GLY 41 HA1 0.0223 0.0215 0.0645 642 GLY 41 HA2 0.0904 0.0523 0.0059 643 GLY 41 C -0.0030 0.0153 -0.0212 644 GLY 41 O 0.0136 0.0214 -0.0063 645 LYS 42 N -0.0024 0.0176 -0.0180 646 LYS 42 HN 0.0096 0.0184 -0.0218 647 LYS 42 CA -0.0054 0.0037 -0.0108 648 LYS 42 HA -0.0187 0.0019 -0.0062 649 LYS 42 CB -0.0013 0.0055 -0.0128 650 LYS 42 HB1 0.0001 -0.0066 -0.0077 651 LYS 42 HB2 0.0110 0.0105 -0.0186 652 LYS 42 CG -0.0153 0.0158 -0.0134 653 LYS 42 HG1 -0.0171 0.0280 -0.0185 654 LYS 42 HG2 -0.0272 0.0104 -0.0076 655 LYS 42 CD -0.0128 0.0162 -0.0144 656 LYS 42 HD1 -0.0247 0.0214 -0.0133 657 LYS 42 HD2 -0.0105 0.0035 -0.0093 658 LYS 42 CE 0.0018 0.0250 -0.0226 659 LYS 42 HE1 0.0028 0.0241 -0.0224 660 LYS 42 HE2 0.0139 0.0201 -0.0238 661 LYS 42 NZ -0.0014 0.0422 -0.0294 662 LYS 42 HZ1 0.0077 0.0484 -0.0349 663 LYS 42 HZ2 -0.0133 0.0467 -0.0281 664 LYS 42 HZ3 -0.0012 0.0434 -0.0300 665 LYS 42 C 0.0039 -0.0110 -0.0068 666 LYS 42 O 0.0179 -0.0105 -0.0111 667 VAL 43 N 0.0069 -0.0081 -0.0018 668 VAL 43 HN 0.0070 -0.0081 -0.0012 669 VAL 43 CA 0.0069 -0.0079 -0.0024 670 VAL 43 HA 0.0068 -0.0076 -0.0029 671 VAL 43 CB 0.0071 -0.0074 -0.0022 672 VAL 43 HB 0.0070 -0.0072 -0.0027 673 VAL 43 CG1 0.0074 -0.0066 -0.0019 674 VAL 43 HG11 0.0076 -0.0062 -0.0018 675 VAL 43 HG12 0.0074 -0.0064 -0.0024 676 VAL 43 HG13 0.0075 -0.0067 -0.0014 677 VAL 43 CG2 0.0071 -0.0077 -0.0015 678 VAL 43 HG21 0.0073 -0.0073 -0.0014 679 VAL 43 HG22 0.0072 -0.0079 -0.0010 680 VAL 43 HG23 0.0069 -0.0082 -0.0017 681 VAL 43 C 0.0066 -0.0086 -0.0027 682 VAL 43 O 0.0064 -0.0093 -0.0023 683 ALA 44 N 0.0062 -0.0076 0.0004 684 ALA 44 HN 0.0040 -0.0061 0.0006 685 ALA 44 CA 0.0065 -0.0063 0.0008 686 ALA 44 HA 0.0090 -0.0081 0.0007 687 ALA 44 CB 0.0021 -0.0068 0.0001 688 ALA 44 HB1 0.0012 -0.0102 -0.0010 689 ALA 44 HB2 -0.0005 -0.0049 0.0004 690 ALA 44 HB3 0.0024 -0.0060 0.0004 691 ALA 44 C 0.0076 -0.0017 0.0023 692 ALA 44 O 0.0062 0.0006 0.0028 693 LEU 45 N 0.0026 0.0030 0.0053 694 LEU 45 HN 0.0024 0.0035 0.0054 695 LEU 45 CA 0.0026 0.0028 0.0047 696 LEU 45 HA 0.0028 0.0023 0.0046 697 LEU 45 CB 0.0022 0.0030 0.0041 698 LEU 45 HB1 0.0021 0.0029 0.0037 699 LEU 45 HB2 0.0019 0.0035 0.0042 700 LEU 45 CG 0.0022 0.0029 0.0039 701 LEU 45 HG 0.0023 0.0030 0.0043 702 LEU 45 CD1 0.0018 0.0032 0.0034 703 LEU 45 HD11 0.0018 0.0031 0.0033 704 LEU 45 HD12 0.0015 0.0037 0.0036 705 LEU 45 HD13 0.0017 0.0031 0.0030 706 LEU 45 CD2 0.0025 0.0022 0.0037 707 LEU 45 HD21 0.0026 0.0020 0.0035 708 LEU 45 HD22 0.0028 0.0020 0.0041 709 LEU 45 HD23 0.0025 0.0021 0.0034 710 LEU 45 C 0.0025 0.0030 0.0048 711 LEU 45 O 0.0022 0.0035 0.0050 712 LYS 46 N 0.0068 0.0204 0.0083 713 LYS 46 HN 0.0060 0.0205 0.0085 714 LYS 46 CA 0.0068 0.0213 0.0092 715 LYS 46 HA 0.0079 0.0212 0.0090 716 LYS 46 CB 0.0051 0.0211 0.0092 717 LYS 46 HB1 0.0049 0.0201 0.0081 718 LYS 46 HB2 0.0053 0.0217 0.0097 719 LYS 46 CG 0.0033 0.0215 0.0097 720 LYS 46 HG1 0.0034 0.0225 0.0108 721 LYS 46 HG2 0.0031 0.0210 0.0092 722 LYS 46 CD 0.0017 0.0211 0.0094 723 LYS 46 HD1 0.0016 0.0201 0.0083 724 LYS 46 HD2 0.0021 0.0215 0.0098 725 LYS 46 CE -0.0001 0.0216 0.0101 726 LYS 46 HE1 -0.0001 0.0226 0.0112 727 LYS 46 HE2 -0.0005 0.0213 0.0098 728 LYS 46 NZ -0.0015 0.0211 0.0096 729 LYS 46 HZ1 -0.0019 0.0202 0.0087 730 LYS 46 HZ2 -0.0027 0.0216 0.0103 731 LYS 46 HZ3 -0.0010 0.0210 0.0095 732 LYS 46 C 0.0070 0.0226 0.0106 733 LYS 46 O 0.0066 0.0228 0.0109 734 THR 47 N 0.0037 0.0210 0.0074 735 THR 47 HN 0.0047 0.0228 0.0081 736 THR 47 CA 0.0029 0.0158 0.0061 737 THR 47 HA -0.0002 0.0150 0.0052 738 THR 47 CB 0.0016 0.0145 0.0055 739 THR 47 HB 0.0003 0.0108 0.0043 740 THR 47 OG1 0.0056 0.0149 0.0064 741 THR 47 HG1 0.0042 0.0145 0.0061 742 THR 47 CG2 -0.0025 0.0181 0.0054 743 THR 47 HG21 -0.0013 0.0219 0.0066 744 THR 47 HG22 -0.0037 0.0170 0.0049 745 THR 47 HG23 -0.0057 0.0180 0.0047 746 THR 47 C 0.0071 0.0125 0.0062 747 THR 47 O 0.0111 0.0140 0.0074 748 HIS 48 N 0.0115 0.0071 0.0100 749 HIS 48 HN 0.0041 0.0058 0.0046 750 HIS 48 CA 0.0191 -0.0046 0.0139 751 HIS 48 HA 0.0220 -0.0079 0.0155 752 HIS 48 CB 0.0130 -0.0157 0.0083 753 HIS 48 HB1 0.0062 -0.0184 0.0031 754 HIS 48 HB2 0.0187 -0.0248 0.0111 755 HIS 48 CD2 0.0108 -0.0170 0.0065 756 HIS 48 HD2 0.0170 -0.0245 0.0099 757 HIS 48 CG 0.0082 -0.0119 0.0053 758 HIS 48 NE2 0.0036 -0.0103 0.0023 759 HIS 48 HE2 0.0030 -0.0120 0.0017 760 HIS 48 ND1 -0.0006 -0.0024 0.0003 761 HIS 48 HD1 -0.0042 0.0027 -0.0015 762 HIS 48 CE1 -0.0030 -0.0017 -0.0013 763 HIS 48 HE1 -0.0095 0.0047 -0.0050 764 HIS 48 C 0.0290 -0.0017 0.0212 765 HIS 48 O 0.0379 -0.0081 0.0266 766 CYS 49 N 0.0182 0.0057 0.0181 767 CYS 49 HN 0.0153 0.0068 0.0180 768 CYS 49 CA 0.0293 0.0041 0.0166 769 CYS 49 HA 0.0315 0.0007 0.0187 770 CYS 49 CB 0.0338 -0.0011 0.0195 771 CYS 49 HB1 0.0320 0.0026 0.0170 772 CYS 49 HB2 0.0295 -0.0065 0.0248 773 CYS 49 SG 0.0475 -0.0050 0.0191 774 CYS 49 HG1 0.0499 0.0021 0.0130 775 CYS 49 C 0.0336 0.0123 0.0090 776 CYS 49 O 0.0429 0.0125 0.0065 777 GLY 50 N 0.0205 0.0193 0.0131 778 GLY 50 HN 0.0200 0.0214 0.0168 779 GLY 50 CA 0.0209 0.0210 0.0104 780 GLY 50 HA1 0.0215 0.0215 0.0057 781 GLY 50 HA2 0.0205 0.0251 0.0125 782 GLY 50 C 0.0208 0.0167 0.0113 783 GLY 50 O 0.0213 0.0168 0.0081 784 LYS 51 N 0.0171 0.0128 0.0049 785 LYS 51 HN 0.0154 0.0110 0.0067 786 LYS 51 CA 0.0156 0.0114 0.0065 787 LYS 51 HA 0.0181 0.0120 0.0036 788 LYS 51 CB 0.0133 0.0045 0.0078 789 LYS 51 HB1 0.0124 0.0034 0.0088 790 LYS 51 HB2 0.0105 0.0041 0.0112 791 LYS 51 CG 0.0159 -0.0006 0.0038 792 LYS 51 HG1 0.0138 -0.0052 0.0054 793 LYS 51 HG2 0.0171 0.0006 0.0025 794 LYS 51 CD 0.0195 -0.0015 -0.0006 795 LYS 51 HD1 0.0215 0.0032 -0.0022 796 LYS 51 HD2 0.0181 -0.0029 0.0007 797 LYS 51 CE 0.0220 -0.0064 -0.0047 798 LYS 51 HE1 0.0200 -0.0108 -0.0031 799 LYS 51 HE2 0.0239 -0.0044 -0.0066 800 LYS 51 NZ 0.0249 -0.0082 -0.0084 801 LYS 51 HZ1 0.0268 -0.0111 -0.0114 802 LYS 51 HZ2 0.0231 -0.0105 -0.0068 803 LYS 51 HZ3 0.0267 -0.0041 -0.0099 804 LYS 51 C 0.0126 0.0160 0.0110 805 LYS 51 O 0.0101 0.0174 0.0143 806 TYR 52 N 0.0031 0.0039 0.0100 807 TYR 52 HN 0.0034 0.0036 0.0095 808 TYR 52 CA 0.0030 0.0032 0.0087 809 TYR 52 HA 0.0021 0.0037 0.0092 810 TYR 52 CB 0.0019 0.0023 0.0069 811 TYR 52 HB1 0.0021 0.0016 0.0058 812 TYR 52 HB2 0.0026 0.0019 0.0064 813 TYR 52 CG -0.0004 0.0028 0.0069 814 TYR 52 CD1 -0.0012 0.0034 0.0077 815 TYR 52 HD1 -0.0002 0.0036 0.0084 816 TYR 52 CE1 -0.0033 0.0038 0.0078 817 TYR 52 HE1 -0.0039 0.0044 0.0084 818 TYR 52 CZ -0.0046 0.0036 0.0069 819 TYR 52 OH -0.0067 0.0041 0.0070 820 TYR 52 HH -0.0074 0.0038 0.0063 821 TYR 52 CD2 -0.0017 0.0025 0.0061 822 TYR 52 HD2 -0.0011 0.0020 0.0054 823 TYR 52 CE2 -0.0038 0.0030 0.0061 824 TYR 52 HE2 -0.0048 0.0028 0.0055 825 TYR 52 C 0.0050 0.0026 0.0084 826 TYR 52 O 0.0065 0.0022 0.0082 827 LEU 53 N -0.0067 0.0076 0.0025 828 LEU 53 HN -0.0069 0.0080 0.0026 829 LEU 53 CA -0.0060 0.0072 0.0027 830 LEU 53 HA -0.0058 0.0071 0.0029 831 LEU 53 CB -0.0057 0.0075 0.0032 832 LEU 53 HB1 -0.0052 0.0071 0.0033 833 LEU 53 HB2 -0.0060 0.0077 0.0031 834 LEU 53 CG -0.0055 0.0081 0.0038 835 LEU 53 HG -0.0052 0.0080 0.0038 836 LEU 53 CD1 -0.0061 0.0088 0.0038 837 LEU 53 HD11 -0.0059 0.0092 0.0042 838 LEU 53 HD12 -0.0064 0.0087 0.0034 839 LEU 53 HD13 -0.0063 0.0090 0.0037 840 LEU 53 CD2 -0.0050 0.0083 0.0042 841 LEU 53 HD21 -0.0045 0.0078 0.0043 842 LEU 53 HD22 -0.0048 0.0087 0.0046 843 LEU 53 HD23 -0.0052 0.0085 0.0042 844 LEU 53 C -0.0060 0.0065 0.0023 845 LEU 53 O -0.0064 0.0064 0.0019 846 SER 54 N -0.0075 0.0003 0.0002 847 SER 54 HN -0.0072 0.0005 0.0004 848 SER 54 CA -0.0076 -0.0011 -0.0000 849 SER 54 HA -0.0076 -0.0013 -0.0001 850 SER 54 CB -0.0086 -0.0018 -0.0007 851 SER 54 HB1 -0.0085 -0.0016 -0.0006 852 SER 54 HB2 -0.0094 -0.0012 -0.0012 853 SER 54 OG -0.0086 -0.0032 -0.0009 854 SER 54 HG1 -0.0090 -0.0032 -0.0011 855 SER 54 C -0.0065 -0.0018 0.0007 856 SER 54 O -0.0059 -0.0013 0.0010 857 ILE 55 N -0.0110 -0.0104 0.0095 858 ILE 55 HN -0.0117 -0.0115 0.0095 859 ILE 55 CA -0.0095 -0.0106 0.0091 860 ILE 55 HA -0.0089 -0.0094 0.0091 861 ILE 55 CB -0.0083 -0.0118 0.0086 862 ILE 55 HB -0.0088 -0.0131 0.0085 863 ILE 55 CG2 -0.0082 -0.0117 0.0086 864 ILE 55 HG21 -0.0078 -0.0104 0.0087 865 ILE 55 HG22 -0.0094 -0.0120 0.0089 866 ILE 55 HG23 -0.0073 -0.0125 0.0082 867 ILE 55 CG1 -0.0066 -0.0117 0.0081 868 ILE 55 HG11 -0.0067 -0.0122 0.0081 869 ILE 55 HG12 -0.0058 -0.0125 0.0078 870 ILE 55 CD -0.0059 -0.0099 0.0082 871 ILE 55 HD1 -0.0066 -0.0091 0.0085 872 ILE 55 HD2 -0.0059 -0.0092 0.0083 873 ILE 55 HD3 -0.0046 -0.0099 0.0079 874 ILE 55 C -0.0099 -0.0108 0.0092 875 ILE 55 O -0.0089 -0.0109 0.0089 876 GLY 56 N -0.0051 -0.0040 0.0180 877 GLY 56 HN -0.0051 -0.0028 0.0172 878 GLY 56 CA -0.0067 -0.0056 0.0173 879 GLY 56 HA1 -0.0072 -0.0053 0.0166 880 GLY 56 HA2 -0.0075 -0.0056 0.0165 881 GLY 56 C -0.0069 -0.0077 0.0186 882 GLY 56 O -0.0062 -0.0083 0.0199 883 ASP 57 N 0.0162 -0.0005 0.0343 884 ASP 57 HN 0.0139 0.0016 0.0318 885 ASP 57 CA 0.0142 -0.0037 0.0372 886 ASP 57 HA 0.0152 -0.0064 0.0401 887 ASP 57 CB 0.0080 -0.0039 0.0362 888 ASP 57 HB1 0.0064 -0.0063 0.0382 889 ASP 57 HB2 0.0070 -0.0012 0.0332 890 ASP 57 CG 0.0050 -0.0046 0.0363 891 ASP 57 OD1 0.0074 -0.0056 0.0377 892 ASP 57 OD2 0.0001 -0.0042 0.0349 893 ASP 57 C 0.0167 -0.0032 0.0372 894 ASP 57 O 0.0148 -0.0052 0.0388 895 HIS 58 N 0.0305 0.0140 0.0236 896 HIS 58 HN 0.0348 0.0088 0.0236 897 HIS 58 CA 0.0163 0.0092 0.0197 898 HIS 58 HA 0.0098 0.0189 0.0201 899 HIS 58 CB 0.0188 -0.0010 0.0183 900 HIS 58 HB1 0.0272 -0.0099 0.0185 901 HIS 58 HB2 0.0235 0.0059 0.0206 902 HIS 58 CD2 0.0037 -0.0231 0.0109 903 HIS 58 HD2 0.0114 -0.0326 0.0108 904 HIS 58 CG 0.0055 -0.0084 0.0141 905 HIS 58 NE2 -0.0104 -0.0239 0.0078 906 HIS 58 HE2 -0.0150 -0.0330 0.0051 907 HIS 58 ND1 -0.0072 -0.0001 0.0129 908 HIS 58 HD1 -0.0090 0.0109 0.0146 909 HIS 58 CE1 -0.0165 -0.0097 0.0091 910 HIS 58 HE1 -0.0274 -0.0069 0.0073 911 HIS 58 C 0.0069 0.0015 0.0162 912 HIS 58 O 0.0116 -0.0019 0.0166 913 LYS 59 N -0.0007 0.0032 0.0222 914 LYS 59 HN -0.0076 0.0119 0.0212 915 LYS 59 CA 0.0012 -0.0046 0.0095 916 LYS 59 HA 0.0060 -0.0092 0.0136 917 LYS 59 CB -0.0083 0.0029 -0.0019 918 LYS 59 HB1 -0.0067 -0.0035 -0.0119 919 LYS 59 HB2 -0.0133 0.0079 -0.0056 920 LYS 59 CG -0.0136 0.0122 0.0036 921 LYS 59 HG1 -0.0199 0.0164 -0.0057 922 LYS 59 HG2 -0.0168 0.0198 0.0118 923 LYS 59 CD -0.0073 0.0070 0.0110 924 LYS 59 HD1 -0.0120 0.0143 0.0135 925 LYS 59 HD2 -0.0023 0.0051 0.0218 926 LYS 59 CE -0.0009 -0.0049 0.0025 927 LYS 59 HE1 0.0030 -0.0074 0.0087 928 LYS 59 HE2 0.0046 -0.0126 0.0012 929 LYS 59 NZ -0.0067 -0.0036 -0.0123 930 LYS 59 HZ1 -0.0123 0.0039 -0.0116 931 LYS 59 HZ2 -0.0098 -0.0024 -0.0186 932 LYS 59 HZ3 -0.0023 -0.0115 -0.0174 933 LYS 59 C 0.0066 -0.0151 0.0014 934 LYS 59 O 0.0122 -0.0249 -0.0043 935 GLN 60 N 0.0099 -0.0065 -0.0016 936 GLN 60 HN 0.0088 -0.0042 -0.0001 937 GLN 60 CA 0.0090 -0.0042 -0.0003 938 GLN 60 HA 0.0113 -0.0058 -0.0029 939 GLN 60 CB 0.0094 0.0029 0.0007 940 GLN 60 HB1 0.0089 0.0043 0.0014 941 GLN 60 HB2 0.0066 0.0046 0.0037 942 GLN 60 CG 0.0139 0.0064 -0.0031 943 GLN 60 HG1 0.0142 0.0114 -0.0025 944 GLN 60 HG2 0.0139 0.0062 -0.0032 945 GLN 60 CD 0.0180 0.0036 -0.0078 946 GLN 60 OE1 0.0199 0.0004 -0.0103 947 GLN 60 NE2 0.0196 0.0050 -0.0091 948 GLN 60 HE21 0.0179 0.0073 -0.0069 949 GLN 60 HE22 0.0225 0.0037 -0.0122 950 GLN 60 C 0.0043 -0.0069 0.0039 951 GLN 60 O 0.0012 -0.0075 0.0069 952 VAL 61 N -0.0038 -0.0006 0.0012 953 VAL 61 HN -0.0022 0.0004 0.0017 954 VAL 61 CA -0.0075 -0.0008 0.0012 955 VAL 61 HA -0.0083 -0.0032 -0.0001 956 VAL 61 CB -0.0081 0.0004 0.0020 957 VAL 61 HB -0.0070 0.0028 0.0033 958 VAL 61 CG1 -0.0121 0.0005 0.0022 959 VAL 61 HG11 -0.0133 -0.0018 0.0009 960 VAL 61 HG12 -0.0123 0.0012 0.0026 961 VAL 61 HG13 -0.0135 0.0022 0.0032 962 VAL 61 CG2 -0.0062 -0.0017 0.0007 963 VAL 61 HG21 -0.0067 -0.0009 0.0012 964 VAL 61 HG22 -0.0072 -0.0041 -0.0006 965 VAL 61 HG23 -0.0033 -0.0016 0.0006 966 VAL 61 C -0.0100 0.0006 0.0022 967 VAL 61 O -0.0094 0.0032 0.0036 968 TYR 62 N -0.0118 0.0141 -0.0046 969 TYR 62 HN -0.0143 0.0176 -0.0083 970 TYR 62 CA -0.0051 0.0122 -0.0036 971 TYR 62 HA -0.0021 0.0088 -0.0001 972 TYR 62 CB 0.0005 0.0162 -0.0095 973 TYR 62 HB1 -0.0017 0.0193 -0.0128 974 TYR 62 HB2 0.0009 0.0179 -0.0116 975 TYR 62 CG 0.0085 0.0138 -0.0081 976 TYR 62 CD1 0.0113 0.0142 -0.0092 977 TYR 62 HD1 0.0077 0.0163 -0.0110 978 TYR 62 CE1 0.0187 0.0118 -0.0077 979 TYR 62 HE1 0.0209 0.0120 -0.0084 980 TYR 62 CZ 0.0234 0.0090 -0.0052 981 TYR 62 OH 0.0307 0.0065 -0.0037 982 TYR 62 HH 0.0321 0.0035 -0.0003 983 TYR 62 CD2 0.0133 0.0110 -0.0057 984 TYR 62 HD2 0.0111 0.0107 -0.0049 985 TYR 62 CE2 0.0207 0.0086 -0.0042 986 TYR 62 HE2 0.0243 0.0064 -0.0023 987 TYR 62 C -0.0077 0.0107 -0.0013 988 TYR 62 O -0.0136 0.0129 -0.0027 989 LEU 63 N -0.0103 0.0119 0.0002 990 LEU 63 HN -0.0103 0.0101 -0.0000 991 LEU 63 CA -0.0091 0.0124 -0.0010 992 LEU 63 HA -0.0091 0.0144 -0.0007 993 LEU 63 CB -0.0095 0.0104 -0.0008 994 LEU 63 HB1 -0.0089 0.0085 -0.0016 995 LEU 63 HB2 -0.0111 0.0099 0.0008 996 LEU 63 CG -0.0089 0.0114 -0.0013 997 LEU 63 HG -0.0074 0.0122 -0.0027 998 LEU 63 CD1 -0.0101 0.0135 0.0002 999 LEU 63 HD11 -0.0115 0.0128 0.0016 1000 LEU 63 HD12 -0.0096 0.0142 -0.0003 1001 LEU 63 HD13 -0.0100 0.0153 0.0003 1002 LEU 63 CD2 -0.0089 0.0090 -0.0015 1003 LEU 63 HD21 -0.0086 0.0097 -0.0018 1004 LEU 63 HD22 -0.0103 0.0080 -0.0002 1005 LEU 63 HD23 -0.0079 0.0076 -0.0027 1006 LEU 63 C -0.0071 0.0122 -0.0030 1007 LEU 63 O -0.0067 0.0102 -0.0037 1008 SER 64 N 0.0013 0.0016 0.0006 1009 SER 64 HN 0.0014 -0.0001 -0.0002 1010 SER 64 CA 0.0004 0.0017 0.0027 1011 SER 64 HA 0.0004 0.0035 0.0031 1012 SER 64 CB 0.0003 -0.0002 0.0026 1013 SER 64 HB1 0.0003 -0.0021 0.0020 1014 SER 64 HB2 0.0009 0.0004 0.0012 1015 SER 64 OG -0.0006 -0.0004 0.0047 1016 SER 64 HG1 -0.0011 -0.0016 0.0056 1017 SER 64 C -0.0005 0.0011 0.0048 1018 SER 64 O -0.0005 -0.0003 0.0046 1019 HIS 65 N -0.0028 -0.0148 0.0076 1020 HIS 65 HN -0.0126 -0.0137 0.0143 1021 HIS 65 CA 0.0016 -0.0154 0.0050 1022 HIS 65 HA 0.0105 -0.0156 -0.0048 1023 HIS 65 CB -0.0125 -0.0109 0.0006 1024 HIS 65 HB1 -0.0216 -0.0107 0.0106 1025 HIS 65 HB2 -0.0180 -0.0074 -0.0100 1026 HIS 65 CD2 -0.0111 -0.0123 0.0058 1027 HIS 65 HD2 -0.0181 -0.0128 0.0170 1028 HIS 65 CG -0.0078 -0.0115 -0.0027 1029 HIS 65 NE2 -0.0035 -0.0126 -0.0022 1030 HIS 65 HE2 -0.0031 -0.0134 0.0013 1031 HIS 65 ND1 0.0018 -0.0112 -0.0162 1032 HIS 65 HD1 0.0058 -0.0105 -0.0246 1033 HIS 65 CE1 0.0042 -0.0119 -0.0153 1034 HIS 65 HE1 0.0116 -0.0121 -0.0236 1035 HIS 65 C 0.0089 -0.0202 0.0198 1036 HIS 65 O 0.0013 -0.0208 0.0326 1037 HIS 66 N -0.0115 -0.0110 -0.0032 1038 HIS 66 HN -0.0037 -0.0078 -0.0184 1039 HIS 66 CA 0.0027 -0.0199 0.0149 1040 HIS 66 HA 0.0193 -0.0208 0.0066 1041 HIS 66 CB -0.0060 -0.0223 0.0281 1042 HIS 66 HB1 0.0063 -0.0290 0.0410 1043 HIS 66 HB2 -0.0230 -0.0214 0.0369 1044 HIS 66 CD2 -0.0228 -0.0146 0.0154 1045 HIS 66 HD2 -0.0367 -0.0156 0.0280 1046 HIS 66 CG -0.0079 -0.0172 0.0136 1047 HIS 66 NE2 -0.0165 -0.0103 -0.0021 1048 HIS 66 HE2 -0.0231 -0.0081 -0.0046 1049 HIS 66 ND1 0.0075 -0.0146 -0.0047 1050 HIS 66 HD1 0.0205 -0.0157 -0.0101 1051 HIS 66 CE1 0.0017 -0.0105 -0.0135 1052 HIS 66 HE1 0.0105 -0.0076 -0.0285 1053 HIS 66 C 0.0083 -0.0259 0.0299 1054 HIS 66 O 0.0001 -0.0233 0.0272 1055 LEU 67 N -0.0147 -0.0096 0.0008 1056 LEU 67 HN -0.0181 -0.0097 0.0010 1057 LEU 67 CA -0.0122 -0.0128 -0.0016 1058 LEU 67 HA -0.0090 -0.0116 -0.0010 1059 LEU 67 CB -0.0148 -0.0148 -0.0027 1060 LEU 67 HB1 -0.0182 -0.0162 -0.0033 1061 LEU 67 HB2 -0.0156 -0.0125 -0.0011 1062 LEU 67 CG -0.0122 -0.0179 -0.0050 1063 LEU 67 HG -0.0122 -0.0207 -0.0068 1064 LEU 67 CD1 -0.0070 -0.0167 -0.0046 1065 LEU 67 HD11 -0.0049 -0.0167 -0.0047 1066 LEU 67 HD12 -0.0067 -0.0138 -0.0027 1067 LEU 67 HD13 -0.0055 -0.0189 -0.0062 1068 LEU 67 CD2 -0.0146 -0.0188 -0.0054 1069 LEU 67 HD21 -0.0129 -0.0212 -0.0071 1070 LEU 67 HD22 -0.0146 -0.0162 -0.0036 1071 LEU 67 HD23 -0.0184 -0.0198 -0.0057 1072 LEU 67 C -0.0107 -0.0157 -0.0036 1073 LEU 67 O -0.0135 -0.0179 -0.0049 1074 HIS 68 N -0.0101 -0.0100 0.0021 1075 HIS 68 HN -0.0117 -0.0116 0.0029 1076 HIS 68 CA -0.0080 -0.0063 -0.0007 1077 HIS 68 HA -0.0046 -0.0055 0.0002 1078 HIS 68 CB -0.0075 -0.0058 -0.0010 1079 HIS 68 HB1 -0.0108 -0.0066 -0.0019 1080 HIS 68 HB2 -0.0056 -0.0075 0.0018 1081 HIS 68 CD2 -0.0056 -0.0002 -0.0061 1082 HIS 68 HD2 -0.0084 -0.0007 -0.0070 1083 HIS 68 CG -0.0048 -0.0022 -0.0035 1084 HIS 68 NE2 -0.0021 0.0029 -0.0075 1085 HIS 68 HE2 -0.0018 0.0052 -0.0098 1086 HIS 68 ND1 -0.0009 -0.0004 -0.0033 1087 HIS 68 HD1 0.0005 -0.0013 -0.0016 1088 HIS 68 CE1 0.0007 0.0027 -0.0058 1089 HIS 68 HE1 0.0037 0.0048 -0.0065 1090 HIS 68 C -0.0104 -0.0040 -0.0045 1091 HIS 68 O -0.0145 -0.0050 -0.0056 1092 GLY 69 N -0.0160 -0.0060 -0.0083 1093 GLY 69 HN -0.0120 -0.0082 -0.0090 1094 GLY 69 CA -0.0183 -0.0040 -0.0137 1095 GLY 69 HA1 -0.0156 -0.0048 -0.0181 1096 GLY 69 HA2 -0.0228 -0.0013 -0.0140 1097 GLY 69 C -0.0181 -0.0042 -0.0128 1098 GLY 69 O -0.0223 -0.0016 -0.0139 1099 ASP 70 N -0.0083 0.0117 -0.0081 1100 ASP 70 HN -0.0056 0.0083 -0.0088 1101 ASP 70 CA -0.0184 0.0148 -0.0070 1102 ASP 70 HA -0.0189 0.0220 -0.0057 1103 ASP 70 CB -0.0217 0.0153 -0.0068 1104 ASP 70 HB1 -0.0290 0.0189 -0.0058 1105 ASP 70 HB2 -0.0223 0.0081 -0.0081 1106 ASP 70 CG -0.0142 0.0213 -0.0060 1107 ASP 70 OD1 -0.0135 0.0301 -0.0044 1108 ASP 70 OD2 -0.0087 0.0169 -0.0071 1109 ASP 70 C -0.0254 0.0082 -0.0080 1110 ASP 70 O -0.0236 -0.0003 -0.0096 1111 HIS 71 N -0.0028 0.0068 -0.0002 1112 HIS 71 HN -0.0035 0.0126 0.0004 1113 HIS 71 CA -0.0094 0.0025 -0.0025 1114 HIS 71 HA -0.0112 0.0054 -0.0025 1115 HIS 71 CB -0.0163 0.0037 -0.0040 1116 HIS 71 HB1 -0.0215 0.0011 -0.0057 1117 HIS 71 HB2 -0.0148 0.0011 -0.0041 1118 HIS 71 CD2 -0.0178 0.0168 -0.0025 1119 HIS 71 HD2 -0.0162 0.0151 -0.0024 1120 HIS 71 CG -0.0181 0.0124 -0.0032 1121 HIS 71 NE2 -0.0200 0.0244 -0.0020 1122 HIS 71 HE2 -0.0202 0.0291 -0.0013 1123 HIS 71 ND1 -0.0205 0.0169 -0.0032 1124 HIS 71 HD1 -0.0213 0.0152 -0.0036 1125 HIS 71 CE1 -0.0216 0.0241 -0.0024 1126 HIS 71 HE1 -0.0235 0.0293 -0.0021 1127 HIS 71 C -0.0083 -0.0061 -0.0035 1128 HIS 71 O -0.0117 -0.0113 -0.0051 1129 SER 72 N -0.0053 -0.0088 -0.0071 1130 SER 72 HN -0.0052 -0.0094 -0.0057 1131 SER 72 CA -0.0046 -0.0088 -0.0084 1132 SER 72 HA -0.0046 -0.0082 -0.0099 1133 SER 72 CB -0.0056 -0.0082 -0.0079 1134 SER 72 HB1 -0.0051 -0.0082 -0.0090 1135 SER 72 HB2 -0.0055 -0.0089 -0.0064 1136 SER 72 OG -0.0074 -0.0069 -0.0079 1137 SER 72 HG1 -0.0079 -0.0070 -0.0067 1138 SER 72 C -0.0028 -0.0102 -0.0083 1139 SER 72 O -0.0021 -0.0104 -0.0091 1140 LEU 73 N 0.0096 -0.0134 -0.0082 1141 LEU 73 HN 0.0103 -0.0131 -0.0094 1142 LEU 73 CA 0.0060 -0.0110 -0.0080 1143 LEU 73 HA 0.0055 -0.0115 -0.0068 1144 LEU 73 CB 0.0056 -0.0080 -0.0117 1145 LEU 73 HB1 0.0031 -0.0064 -0.0114 1146 LEU 73 HB2 0.0054 -0.0072 -0.0126 1147 LEU 73 CG 0.0086 -0.0080 -0.0147 1148 LEU 73 HG 0.0112 -0.0095 -0.0150 1149 LEU 73 CD1 0.0079 -0.0049 -0.0181 1150 LEU 73 HD11 0.0101 -0.0048 -0.0203 1151 LEU 73 HD12 0.0076 -0.0042 -0.0188 1152 LEU 73 HD13 0.0054 -0.0032 -0.0179 1153 LEU 73 CD2 0.0090 -0.0089 -0.0138 1154 LEU 73 HD21 0.0097 -0.0112 -0.0113 1155 LEU 73 HD22 0.0113 -0.0089 -0.0160 1156 LEU 73 HD23 0.0066 -0.0074 -0.0135 1157 LEU 73 C 0.0031 -0.0107 -0.0056 1158 LEU 73 O 0.0035 -0.0108 -0.0060 1159 PHE 74 N 0.0017 -0.0051 0.0019 1160 PHE 74 HN 0.0026 -0.0051 0.0012 1161 PHE 74 CA 0.0006 -0.0052 0.0027 1162 PHE 74 HA -0.0002 -0.0052 0.0033 1163 PHE 74 CB 0.0003 -0.0066 0.0021 1164 PHE 74 HB1 -0.0005 -0.0067 0.0026 1165 PHE 74 HB2 0.0012 -0.0067 0.0013 1166 PHE 74 CG -0.0003 -0.0079 0.0017 1167 PHE 74 CD1 0.0005 -0.0085 0.0007 1168 PHE 74 HD1 0.0015 -0.0081 0.0001 1169 PHE 74 CE1 -0.0000 -0.0097 0.0004 1170 PHE 74 HE1 0.0006 -0.0102 -0.0004 1171 PHE 74 CZ -0.0014 -0.0103 0.0011 1172 PHE 74 HZ -0.0018 -0.0112 0.0008 1173 PHE 74 CD2 -0.0017 -0.0085 0.0025 1174 PHE 74 HD2 -0.0023 -0.0080 0.0033 1175 PHE 74 CE2 -0.0022 -0.0097 0.0021 1176 PHE 74 HE2 -0.0033 -0.0101 0.0027 1177 PHE 74 C 0.0009 -0.0041 0.0032 1178 PHE 74 O 0.0020 -0.0033 0.0028 1179 HIS 75 N -0.0015 0.0005 0.0030 1180 HIS 75 HN -0.0026 -0.0031 0.0054 1181 HIS 75 CA -0.0059 0.0063 0.0054 1182 HIS 75 HA -0.0046 0.0093 0.0028 1183 HIS 75 CB -0.0082 0.0115 0.0057 1184 HIS 75 HB1 -0.0095 0.0085 0.0082 1185 HIS 75 HB2 -0.0048 0.0136 0.0015 1186 HIS 75 CD2 -0.0154 0.0206 0.0098 1187 HIS 75 HD2 -0.0150 0.0186 0.0101 1188 HIS 75 CG -0.0127 0.0180 0.0080 1189 HIS 75 NE2 -0.0192 0.0267 0.0114 1190 HIS 75 HE2 -0.0220 0.0297 0.0131 1191 HIS 75 ND1 -0.0147 0.0226 0.0083 1192 HIS 75 HD1 -0.0134 0.0221 0.0072 1193 HIS 75 CE1 -0.0186 0.0277 0.0104 1194 HIS 75 HE1 -0.0211 0.0322 0.0112 1195 HIS 75 C -0.0104 0.0033 0.0110 1196 HIS 75 O -0.0124 -0.0009 0.0146 1197 LEU 76 N -0.0011 0.0017 0.0143 1198 LEU 76 HN 0.0008 0.0022 0.0143 1199 LEU 76 CA -0.0017 0.0005 0.0131 1200 LEU 76 HA -0.0036 -0.0004 0.0125 1201 LEU 76 CB 0.0006 -0.0005 0.0112 1202 LEU 76 HB1 0.0001 -0.0015 0.0101 1203 LEU 76 HB2 0.0024 0.0004 0.0117 1204 LEU 76 CG 0.0013 -0.0015 0.0098 1205 LEU 76 HG 0.0018 -0.0006 0.0108 1206 LEU 76 CD1 0.0038 -0.0023 0.0082 1207 LEU 76 HD11 0.0034 -0.0032 0.0072 1208 LEU 76 HD12 0.0042 -0.0030 0.0071 1209 LEU 76 HD13 0.0055 -0.0012 0.0090 1210 LEU 76 CD2 -0.0010 -0.0030 0.0087 1211 LEU 76 HD21 -0.0028 -0.0025 0.0099 1212 LEU 76 HD22 -0.0005 -0.0037 0.0077 1213 LEU 76 HD23 -0.0015 -0.0040 0.0077 1214 LEU 76 C -0.0018 0.0016 0.0144 1215 LEU 76 O 0.0002 0.0027 0.0152 1216 GLU 77 N 0.0025 0.0101 0.0136 1217 GLU 77 HN 0.0015 0.0090 0.0133 1218 GLU 77 CA -0.0009 0.0116 0.0133 1219 GLU 77 HA 0.0005 0.0133 0.0137 1220 GLU 77 CB -0.0042 0.0146 0.0133 1221 GLU 77 HB1 -0.0068 0.0155 0.0131 1222 GLU 77 HB2 -0.0059 0.0130 0.0129 1223 GLU 77 CG -0.0021 0.0188 0.0141 1224 GLU 77 HG1 -0.0005 0.0183 0.0142 1225 GLU 77 HG2 0.0005 0.0198 0.0145 1226 GLU 77 CD -0.0052 0.0227 0.0141 1227 GLU 77 OE1 -0.0080 0.0227 0.0138 1228 GLU 77 OE2 -0.0045 0.0260 0.0146 1229 GLU 77 C -0.0030 0.0075 0.0126 1230 GLU 77 O -0.0050 0.0050 0.0121 1231 HIS 78 N 0.0051 -0.0098 0.0177 1232 HIS 78 HN 0.0071 -0.0112 0.0214 1233 HIS 78 CA 0.0080 -0.0107 0.0120 1234 HIS 78 HA 0.0053 -0.0090 0.0085 1235 HIS 78 CB 0.0120 -0.0127 0.0123 1236 HIS 78 HB1 0.0151 -0.0139 0.0086 1237 HIS 78 HB2 0.0141 -0.0142 0.0166 1238 HIS 78 CD2 0.0077 -0.0109 0.0163 1239 HIS 78 HD2 0.0080 -0.0116 0.0211 1240 HIS 78 CG 0.0092 -0.0112 0.0120 1241 HIS 78 NE2 0.0056 -0.0096 0.0137 1242 HIS 78 HE2 0.0041 -0.0091 0.0158 1243 HIS 78 ND1 0.0080 -0.0101 0.0066 1244 HIS 78 HD1 0.0087 -0.0101 0.0025 1245 HIS 78 CE1 0.0059 -0.0092 0.0079 1246 HIS 78 HE1 0.0045 -0.0081 0.0045 1247 HIS 78 C 0.0112 -0.0121 0.0103 1248 HIS 78 O 0.0141 -0.0139 0.0138 1249 HIS 79 N 0.0034 -0.0218 0.0296 1250 HIS 79 HN -0.0002 -0.0126 0.0272 1251 HIS 79 CA 0.0013 -0.0422 -0.0009 1252 HIS 79 HA 0.0093 -0.0603 0.0071 1253 HIS 79 CB -0.0137 -0.0193 -0.0287 1254 HIS 79 HB1 -0.0155 -0.0354 -0.0533 1255 HIS 79 HB2 -0.0218 0.0009 -0.0348 1256 HIS 79 CD2 -0.0264 0.0335 -0.0141 1257 HIS 79 HD2 -0.0338 0.0557 -0.0156 1258 HIS 79 CG -0.0165 -0.0010 -0.0178 1259 HIS 79 NE2 -0.0258 0.0358 -0.0093 1260 HIS 79 HE2 -0.0316 0.0576 -0.0057 1261 HIS 79 ND1 -0.0098 -0.0206 -0.0163 1262 HIS 79 HD1 -0.0023 -0.0465 -0.0188 1263 HIS 79 CE1 -0.0157 0.0027 -0.0107 1264 HIS 79 HE1 -0.0126 -0.0040 -0.0075 1265 HIS 79 C 0.0023 -0.0624 -0.0204 1266 HIS 79 O -0.0062 -0.0474 -0.0335 1267 GLY 80 N 0.0301 0.0045 0.0237 1268 GLY 80 HN 0.0386 0.0125 0.0308 1269 GLY 80 CA 0.0338 -0.0046 0.0099 1270 GLY 80 HA1 0.0226 -0.0084 0.0096 1271 GLY 80 HA2 0.0461 -0.0007 0.0097 1272 GLY 80 C 0.0365 -0.0141 -0.0042 1273 GLY 80 O 0.0472 -0.0118 -0.0058 1274 GLY 81 N 0.0166 0.0416 0.0289 1275 GLY 81 HN 0.0241 0.0426 0.0468 1276 GLY 81 CA 0.0107 0.0368 0.0139 1277 GLY 81 HA1 0.0144 0.0438 0.0241 1278 GLY 81 HA2 0.0026 0.0464 -0.0033 1279 GLY 81 C 0.0107 0.0078 0.0077 1280 GLY 81 O 0.0048 0.0009 -0.0075 1281 LYS 82 N -0.0021 0.0072 0.0110 1282 LYS 82 HN -0.0080 0.0122 0.0109 1283 LYS 82 CA 0.0042 0.0052 0.0087 1284 LYS 82 HA 0.0082 -0.0019 0.0113 1285 LYS 82 CB -0.0014 0.0070 0.0107 1286 LYS 82 HB1 0.0035 0.0056 0.0088 1287 LYS 82 HB2 -0.0055 0.0142 0.0080 1288 LYS 82 CG -0.0082 0.0013 0.0187 1289 LYS 82 HG1 -0.0128 0.0021 0.0207 1290 LYS 82 HG2 -0.0041 -0.0059 0.0212 1291 LYS 82 CD -0.0148 0.0038 0.0206 1292 LYS 82 HD1 -0.0104 0.0024 0.0191 1293 LYS 82 HD2 -0.0182 0.0112 0.0175 1294 LYS 82 CE -0.0226 -0.0008 0.0285 1295 LYS 82 HE1 -0.0272 0.0015 0.0295 1296 LYS 82 HE2 -0.0271 0.0008 0.0299 1297 LYS 82 NZ -0.0187 -0.0107 0.0331 1298 LYS 82 HZ1 -0.0142 -0.0125 0.0318 1299 LYS 82 HZ2 -0.0147 -0.0135 0.0327 1300 LYS 82 HZ3 -0.0241 -0.0137 0.0384 1301 LYS 82 C 0.0114 0.0105 0.0008 1302 LYS 82 O 0.0093 0.0184 -0.0035 1303 VAL 83 N 0.0024 -0.0044 -0.0001 1304 VAL 83 HN 0.0019 -0.0036 -0.0009 1305 VAL 83 CA 0.0017 -0.0045 0.0015 1306 VAL 83 HA 0.0024 -0.0052 0.0022 1307 VAL 83 CB 0.0015 -0.0045 0.0021 1308 VAL 83 HB 0.0025 -0.0052 0.0019 1309 VAL 83 CG1 0.0006 -0.0035 0.0013 1310 VAL 83 HG11 0.0005 -0.0036 0.0017 1311 VAL 83 HG12 0.0010 -0.0033 -0.0000 1312 VAL 83 HG13 -0.0004 -0.0028 0.0015 1313 VAL 83 CG2 0.0010 -0.0048 0.0040 1314 VAL 83 HG21 0.0009 -0.0049 0.0044 1315 VAL 83 HG22 -0.0000 -0.0041 0.0043 1316 VAL 83 HG23 0.0016 -0.0055 0.0046 1317 VAL 83 C 0.0005 -0.0036 0.0018 1318 VAL 83 O -0.0003 -0.0026 0.0009 1319 SER 84 N 0.0018 0.0013 0.0014 1320 SER 84 HN 0.0016 -0.0010 0.0018 1321 SER 84 CA 0.0019 0.0035 0.0013 1322 SER 84 HA 0.0020 0.0058 0.0010 1323 SER 84 CB 0.0029 0.0027 -0.0013 1324 SER 84 HB1 0.0028 0.0004 -0.0011 1325 SER 84 HB2 0.0038 0.0026 -0.0033 1326 SER 84 OG 0.0031 0.0051 -0.0017 1327 SER 84 HG1 0.0039 0.0046 -0.0035 1328 SER 84 C 0.0007 0.0034 0.0041 1329 SER 84 O 0.0001 0.0010 0.0056 1330 ILE 85 N -0.0017 -0.0039 0.0022 1331 ILE 85 HN -0.0016 -0.0035 0.0020 1332 ILE 85 CA -0.0024 -0.0039 0.0026 1333 ILE 85 HA -0.0024 -0.0042 0.0028 1334 ILE 85 CB -0.0028 -0.0032 0.0024 1335 ILE 85 HB -0.0029 -0.0030 0.0023 1336 ILE 85 CG2 -0.0035 -0.0033 0.0028 1337 ILE 85 HG21 -0.0039 -0.0028 0.0027 1338 ILE 85 HG22 -0.0038 -0.0035 0.0031 1339 ILE 85 HG23 -0.0035 -0.0036 0.0030 1340 ILE 85 CG1 -0.0026 -0.0028 0.0021 1341 ILE 85 HG11 -0.0029 -0.0024 0.0019 1342 ILE 85 HG12 -0.0021 -0.0028 0.0018 1343 ILE 85 CD -0.0025 -0.0031 0.0022 1344 ILE 85 HD1 -0.0022 -0.0029 0.0019 1345 ILE 85 HD2 -0.0029 -0.0031 0.0024 1346 ILE 85 HD3 -0.0022 -0.0036 0.0023 1347 ILE 85 C -0.0026 -0.0042 0.0029 1348 ILE 85 O -0.0026 -0.0039 0.0027 1349 LYS 86 N -0.0038 -0.0039 0.0100 1350 LYS 86 HN -0.0035 -0.0013 0.0086 1351 LYS 86 CA -0.0035 -0.0051 0.0096 1352 LYS 86 HA -0.0036 -0.0083 0.0106 1353 LYS 86 CB -0.0047 -0.0025 0.0119 1354 LYS 86 HB1 -0.0060 -0.0026 0.0149 1355 LYS 86 HB2 -0.0047 -0.0039 0.0121 1356 LYS 86 CG -0.0047 0.0019 0.0105 1357 LYS 86 HG1 -0.0035 0.0021 0.0077 1358 LYS 86 HG2 -0.0047 0.0034 0.0103 1359 LYS 86 CD -0.0061 0.0042 0.0134 1360 LYS 86 HD1 -0.0072 0.0041 0.0161 1361 LYS 86 HD2 -0.0061 0.0025 0.0139 1362 LYS 86 CE -0.0061 0.0086 0.0122 1363 LYS 86 HE1 -0.0050 0.0088 0.0097 1364 LYS 86 HE2 -0.0060 0.0102 0.0115 1365 LYS 86 NZ -0.0076 0.0107 0.0153 1366 LYS 86 HZ1 -0.0082 0.0086 0.0173 1367 LYS 86 HZ2 -0.0083 0.0122 0.0167 1368 LYS 86 HZ3 -0.0074 0.0129 0.0143 1369 LYS 86 C -0.0018 -0.0051 0.0055 1370 LYS 86 O -0.0010 -0.0032 0.0031 1371 GLY 87 N -0.0046 -0.0076 0.0087 1372 GLY 87 HN -0.0067 -0.0081 0.0101 1373 GLY 87 CA -0.0041 -0.0074 0.0084 1374 GLY 87 HA1 -0.0059 -0.0091 0.0072 1375 GLY 87 HA2 -0.0017 -0.0067 0.0069 1376 GLY 87 C -0.0044 -0.0060 0.0117 1377 GLY 87 O -0.0044 -0.0048 0.0143 1378 HIS 88 N -0.0109 -0.0107 0.0203 1379 HIS 88 HN -0.0007 -0.0181 0.0194 1380 HIS 88 CA -0.0090 0.0019 0.0077 1381 HIS 88 HA -0.0194 0.0125 0.0058 1382 HIS 88 CB 0.0078 0.0041 -0.0063 1383 HIS 88 HB1 0.0189 -0.0060 -0.0055 1384 HIS 88 HB2 0.0091 0.0043 -0.0074 1385 HIS 88 CD2 0.0201 0.0223 -0.0314 1386 HIS 88 HD2 0.0328 0.0145 -0.0337 1387 HIS 88 CG 0.0080 0.0193 -0.0200 1388 HIS 88 NE2 0.0131 0.0381 -0.0403 1389 HIS 88 HE2 0.0185 0.0441 -0.0496 1390 HIS 88 ND1 -0.0066 0.0329 -0.0214 1391 HIS 88 HD1 -0.0174 0.0340 -0.0146 1392 HIS 88 CE1 -0.0029 0.0438 -0.0338 1393 HIS 88 HE1 -0.0117 0.0560 -0.0382 1394 HIS 88 C -0.0115 0.0005 0.0108 1395 HIS 88 O -0.0084 -0.0122 0.0198 1396 HIS 89 N -0.0148 0.0111 0.0316 1397 HIS 89 HN -0.0226 0.0093 0.0267 1398 HIS 89 CA -0.0055 0.0089 0.0250 1399 HIS 89 HA -0.0086 0.0056 0.0156 1400 HIS 89 CB 0.0085 0.0090 0.0249 1401 HIS 89 HB1 0.0146 0.0070 0.0190 1402 HIS 89 HB2 0.0126 0.0123 0.0343 1403 HIS 89 CD2 0.0135 0.0092 0.0254 1404 HIS 89 HD2 0.0171 0.0124 0.0346 1405 HIS 89 CG 0.0091 0.0074 0.0201 1406 HIS 89 NE2 0.0127 0.0062 0.0165 1407 HIS 89 HE2 0.0158 0.0064 0.0172 1408 HIS 89 ND1 0.0056 0.0032 0.0082 1409 HIS 89 HD1 0.0020 0.0011 0.0021 1410 HIS 89 CE1 0.0079 0.0026 0.0063 1411 HIS 89 HE1 0.0065 -0.0004 -0.0023 1412 HIS 89 C -0.0062 0.0104 0.0294 1413 HIS 89 O 0.0016 0.0092 0.0256 1414 HIS 90 N 0.0021 0.0060 0.0152 1415 HIS 90 HN -0.0036 0.0039 0.0271 1416 HIS 90 CA 0.0009 -0.0000 0.0070 1417 HIS 90 HA -0.0071 -0.0074 0.0151 1418 HIS 90 CB 0.0003 -0.0104 -0.0111 1419 HIS 90 HB1 0.0008 -0.0131 -0.0175 1420 HIS 90 HB2 0.0074 -0.0045 -0.0198 1421 HIS 90 CD2 -0.0141 -0.0278 -0.0041 1422 HIS 90 HD2 -0.0101 -0.0200 -0.0003 1423 HIS 90 CG -0.0103 -0.0251 -0.0094 1424 HIS 90 NE2 -0.0245 -0.0432 -0.0043 1425 HIS 90 HE2 -0.0293 -0.0483 -0.0009 1426 HIS 90 ND1 -0.0185 -0.0391 -0.0133 1427 HIS 90 HD1 -0.0178 -0.0413 -0.0193 1428 HIS 90 CE1 -0.0268 -0.0496 -0.0100 1429 HIS 90 HE1 -0.0344 -0.0617 -0.0120 1430 HIS 90 C 0.0086 0.0115 0.0075 1431 HIS 90 O 0.0096 0.0083 -0.0014 1432 HIS 91 N 0.0031 -0.0050 0.0048 1433 HIS 91 HN 0.0057 -0.0033 0.0071 1434 HIS 91 CA 0.0025 -0.0054 0.0042 1435 HIS 91 HA -0.0002 -0.0049 0.0007 1436 HIS 91 CB 0.0054 -0.0010 0.0057 1437 HIS 91 HB1 0.0048 -0.0011 0.0050 1438 HIS 91 HB2 0.0082 -0.0013 0.0092 1439 HIS 91 CD2 0.0084 0.0085 0.0047 1440 HIS 91 HD2 0.0113 0.0089 0.0080 1441 HIS 91 CG 0.0056 0.0043 0.0032 1442 HIS 91 NE2 0.0068 0.0121 0.0009 1443 HIS 91 HE2 0.0080 0.0155 0.0007 1444 HIS 91 ND1 0.0024 0.0054 -0.0013 1445 HIS 91 HD1 -0.0001 0.0030 -0.0032 1446 HIS 91 CE1 0.0032 0.0101 -0.0025 1447 HIS 91 HE1 0.0012 0.0121 -0.0060 1448 HIS 91 C 0.0023 -0.0106 0.0065 1449 HIS 91 O 0.0040 -0.0132 0.0100 1450 TYR 92 N 0.0015 -0.0082 -0.0051 1451 TYR 92 HN 0.0003 -0.0099 -0.0027 1452 TYR 92 CA 0.0021 -0.0071 -0.0059 1453 TYR 92 HA 0.0034 -0.0046 -0.0080 1454 TYR 92 CB 0.0015 -0.0055 -0.0018 1455 TYR 92 HB1 0.0018 -0.0052 -0.0023 1456 TYR 92 HB2 0.0002 -0.0077 0.0006 1457 TYR 92 CG 0.0025 -0.0014 -0.0002 1458 TYR 92 CD1 0.0020 -0.0010 0.0022 1459 TYR 92 HD1 0.0010 -0.0037 0.0028 1460 TYR 92 CE1 0.0029 0.0028 0.0036 1461 TYR 92 HE1 0.0026 0.0031 0.0053 1462 TYR 92 CZ 0.0042 0.0063 0.0028 1463 TYR 92 OH 0.0052 0.0102 0.0040 1464 TYR 92 HH 0.0061 0.0122 0.0029 1465 TYR 92 CD2 0.0038 0.0021 -0.0009 1466 TYR 92 HD2 0.0041 0.0018 -0.0026 1467 TYR 92 CE2 0.0046 0.0059 0.0006 1468 TYR 92 HE2 0.0057 0.0086 -0.0000 1469 TYR 92 C 0.0015 -0.0105 -0.0081 1470 TYR 92 O 0.0001 -0.0140 -0.0069 1471 ILE 93 N -0.0006 -0.0121 -0.0056 1472 ILE 93 HN -0.0006 -0.0135 -0.0053 1473 ILE 93 CA -0.0016 -0.0094 -0.0053 1474 ILE 93 HA -0.0023 -0.0085 -0.0048 1475 ILE 93 CB -0.0031 -0.0096 -0.0037 1476 ILE 93 HB -0.0024 -0.0105 -0.0042 1477 ILE 93 CG2 -0.0045 -0.0114 -0.0019 1478 ILE 93 HG21 -0.0057 -0.0116 -0.0007 1479 ILE 93 HG22 -0.0052 -0.0107 -0.0014 1480 ILE 93 HG23 -0.0037 -0.0135 -0.0022 1481 ILE 93 CG1 -0.0042 -0.0068 -0.0032 1482 ILE 93 HG11 -0.0052 -0.0060 -0.0025 1483 ILE 93 HG12 -0.0032 -0.0054 -0.0045 1484 ILE 93 CD -0.0055 -0.0069 -0.0020 1485 ILE 93 HD1 -0.0045 -0.0076 -0.0027 1486 ILE 93 HD2 -0.0062 -0.0049 -0.0017 1487 ILE 93 HD3 -0.0066 -0.0082 -0.0006 1488 ILE 93 C -0.0001 -0.0077 -0.0071 1489 ILE 93 O 0.0010 -0.0084 -0.0080 1490 SER 94 N -0.0013 -0.0129 -0.0149 1491 SER 94 HN -0.0018 -0.0112 -0.0135 1492 SER 94 CA 0.0009 -0.0109 -0.0178 1493 SER 94 HA 0.0013 -0.0131 -0.0192 1494 SER 94 CB 0.0028 -0.0096 -0.0205 1495 SER 94 HB1 0.0026 -0.0070 -0.0192 1496 SER 94 HB2 0.0026 -0.0123 -0.0211 1497 SER 94 OG 0.0051 -0.0086 -0.0238 1498 SER 94 HG1 0.0054 -0.0059 -0.0234 1499 SER 94 C 0.0009 -0.0071 -0.0164 1500 SER 94 O 0.0001 -0.0044 -0.0142 1501 ALA 95 N 0.0025 0.0014 -0.0114 1502 ALA 95 HN 0.0018 -0.0001 -0.0129 1503 ALA 95 CA 0.0034 0.0037 -0.0088 1504 ALA 95 HA 0.0037 0.0051 -0.0070 1505 ALA 95 CB 0.0011 0.0025 -0.0066 1506 ALA 95 HB1 0.0008 0.0012 -0.0083 1507 ALA 95 HB2 0.0017 0.0043 -0.0045 1508 ALA 95 HB3 -0.0009 0.0012 -0.0053 1509 ALA 95 C 0.0060 0.0056 -0.0105 1510 ALA 95 O 0.0063 0.0045 -0.0129 1511 ASP 96 N 0.0037 0.0071 -0.0119 1512 ASP 96 HN 0.0067 0.0086 -0.0089 1513 ASP 96 CA 0.0076 0.0094 -0.0122 1514 ASP 96 HA 0.0062 0.0092 -0.0184 1515 ASP 96 CB 0.0162 0.0144 -0.0112 1516 ASP 96 HB1 0.0194 0.0163 -0.0112 1517 ASP 96 HB2 0.0177 0.0147 -0.0049 1518 ASP 96 CG 0.0192 0.0169 -0.0186 1519 ASP 96 OD1 0.0259 0.0207 -0.0177 1520 ASP 96 OD2 0.0149 0.0150 -0.0252 1521 ASP 96 C 0.0047 0.0070 -0.0049 1522 ASP 96 O 0.0007 0.0041 0.0007 1523 HIS 97 N 0.0016 0.0005 -0.0034 1524 HIS 97 HN 0.0003 0.0029 -0.0056 1525 HIS 97 CA 0.0001 -0.0053 0.0001 1526 HIS 97 HA -0.0024 -0.0071 0.0006 1527 HIS 97 CB -0.0039 -0.0067 -0.0002 1528 HIS 97 HB1 -0.0051 -0.0112 0.0026 1529 HIS 97 HB2 -0.0014 -0.0050 -0.0006 1530 HIS 97 CD2 -0.0155 -0.0068 -0.0038 1531 HIS 97 HD2 -0.0166 -0.0104 -0.0017 1532 HIS 97 CG -0.0100 -0.0047 -0.0036 1533 HIS 97 NE2 -0.0196 -0.0033 -0.0076 1534 HIS 97 HE2 -0.0236 -0.0032 -0.0089 1535 HIS 97 ND1 -0.0106 0.0000 -0.0070 1536 HIS 97 HD1 -0.0073 0.0023 -0.0076 1537 HIS 97 CE1 -0.0164 0.0007 -0.0094 1538 HIS 97 HE1 -0.0184 0.0041 -0.0124 1539 HIS 97 C 0.0059 -0.0080 0.0038 1540 HIS 97 O 0.0056 -0.0128 0.0071 1541 HIS 98 N -0.0047 0.0013 0.0244 1542 HIS 98 HN -0.0094 0.0057 0.0349 1543 HIS 98 CA -0.0070 -0.0048 0.0135 1544 HIS 98 HA 0.0041 -0.0062 0.0060 1545 HIS 98 CB -0.0217 -0.0126 0.0044 1546 HIS 98 HB1 -0.0331 -0.0112 0.0120 1547 HIS 98 HB2 -0.0195 -0.0152 -0.0017 1548 HIS 98 CD2 -0.0379 -0.0233 -0.0095 1549 HIS 98 HD2 -0.0500 -0.0229 -0.0036 1550 HIS 98 CG -0.0244 -0.0191 -0.0072 1551 HIS 98 NE2 -0.0331 -0.0285 -0.0217 1552 HIS 98 HE2 -0.0402 -0.0324 -0.0264 1553 HIS 98 ND1 -0.0114 -0.0216 -0.0175 1554 HIS 98 HD1 0.0000 -0.0195 -0.0182 1555 HIS 98 CE1 -0.0172 -0.0272 -0.0260 1556 HIS 98 HE1 -0.0101 -0.0305 -0.0354 1557 HIS 98 C -0.0096 -0.0014 0.0211 1558 HIS 98 O -0.0148 0.0042 0.0344 1559 GLY 99 N 0.0236 0.0111 0.0217 1560 GLY 99 HN 0.0224 0.0033 0.0325 1561 GLY 99 CA 0.0361 0.0206 0.0221 1562 GLY 99 HA1 0.0417 0.0304 0.0134 1563 GLY 99 HA2 0.0440 0.0187 0.0348 1564 GLY 99 C 0.0311 0.0196 0.0173 1565 GLY 99 O 0.0180 0.0100 0.0164 1566 HIS 100 N 0.0217 0.0054 0.0282 1567 HIS 100 HN 0.0307 -0.0012 0.0274 1568 HIS 100 CA 0.0142 0.0084 0.0134 1569 HIS 100 HA 0.0072 0.0134 0.0133 1570 HIS 100 CB 0.0224 0.0005 0.0001 1571 HIS 100 HB1 0.0168 0.0028 -0.0110 1572 HIS 100 HB2 0.0299 -0.0048 0.0004 1573 HIS 100 CD2 0.0236 -0.0001 0.0020 1574 HIS 100 HD2 0.0140 0.0070 0.0034 1575 HIS 100 CG 0.0285 -0.0038 0.0009 1576 HIS 100 NE2 0.0334 -0.0073 0.0007 1577 HIS 100 HE2 0.0328 -0.0069 0.0004 1578 HIS 100 ND1 0.0412 -0.0131 -0.0011 1579 HIS 100 HD1 0.0472 -0.0176 -0.0023 1580 HIS 100 CE1 0.0436 -0.0149 -0.0012 1581 HIS 100 HE1 0.0528 -0.0217 -0.0030 1582 HIS 100 C 0.0075 0.0126 0.0094 1583 HIS 100 O 0.0128 0.0089 0.0104 1584 VAL 101 N 0.0044 0.0086 0.0025 1585 VAL 101 HN 0.0018 0.0094 0.0046 1586 VAL 101 CA 0.0031 0.0052 -0.0005 1587 VAL 101 HA 0.0052 0.0053 -0.0015 1588 VAL 101 CB -0.0019 0.0044 0.0008 1589 VAL 101 HB -0.0039 0.0047 0.0022 1590 VAL 101 CG1 -0.0040 0.0007 -0.0022 1591 VAL 101 HG11 -0.0039 -0.0011 -0.0042 1592 VAL 101 HG12 -0.0021 0.0003 -0.0035 1593 VAL 101 HG13 -0.0075 0.0003 -0.0010 1594 VAL 101 CG2 -0.0021 0.0068 0.0036 1595 VAL 101 HG21 -0.0001 0.0065 0.0023 1596 VAL 101 HG22 -0.0009 0.0094 0.0059 1597 VAL 101 HG23 -0.0056 0.0063 0.0047 1598 VAL 101 C 0.0038 0.0026 -0.0038 1599 VAL 101 O 0.0035 0.0029 -0.0033 1600 SER 102 N 0.0025 -0.0047 -0.0097 1601 SER 102 HN 0.0037 -0.0055 -0.0110 1602 SER 102 CA 0.0028 -0.0074 -0.0112 1603 SER 102 HA 0.0007 -0.0070 -0.0094 1604 SER 102 CB 0.0068 -0.0058 -0.0135 1605 SER 102 HB1 0.0073 -0.0022 -0.0123 1606 SER 102 HB2 0.0068 -0.0073 -0.0142 1607 SER 102 OG 0.0099 -0.0066 -0.0162 1608 SER 102 HG1 0.0108 -0.0041 -0.0158 1609 SER 102 C 0.0020 -0.0123 -0.0128 1610 SER 102 O -0.0004 -0.0141 -0.0117 1611 THR 103 N 0.0030 -0.0183 -0.0108 1612 THR 103 HN 0.0024 -0.0163 -0.0117 1613 THR 103 CA 0.0039 -0.0207 -0.0101 1614 THR 103 HA 0.0050 -0.0227 -0.0110 1615 THR 103 CB 0.0036 -0.0211 -0.0064 1616 THR 103 HB 0.0036 -0.0216 -0.0052 1617 THR 103 OG1 0.0045 -0.0236 -0.0057 1618 THR 103 HG1 0.0044 -0.0241 -0.0034 1619 THR 103 CG2 0.0022 -0.0183 -0.0050 1620 THR 103 HG21 0.0019 -0.0187 -0.0023 1621 THR 103 HG22 0.0014 -0.0163 -0.0055 1622 THR 103 HG23 0.0022 -0.0179 -0.0061 1623 THR 103 C 0.0039 -0.0198 -0.0119 1624 THR 103 O 0.0028 -0.0171 -0.0124 1625 LYS 104 N -0.0050 -0.0200 -0.0153 1626 LYS 104 HN -0.0016 -0.0193 -0.0157 1627 LYS 104 CA -0.0060 -0.0205 -0.0114 1628 LYS 104 HA -0.0092 -0.0212 -0.0098 1629 LYS 104 CB -0.0069 -0.0205 -0.0132 1630 LYS 104 HB1 -0.0097 -0.0209 -0.0160 1631 LYS 104 HB2 -0.0082 -0.0210 -0.0103 1632 LYS 104 CG -0.0027 -0.0195 -0.0155 1633 LYS 104 HG1 -0.0001 -0.0192 -0.0127 1634 LYS 104 HG2 -0.0009 -0.0189 -0.0181 1635 LYS 104 CD -0.0041 -0.0196 -0.0183 1636 LYS 104 HD1 -0.0063 -0.0198 -0.0214 1637 LYS 104 HD2 -0.0062 -0.0202 -0.0158 1638 LYS 104 CE 0.0002 -0.0186 -0.0200 1639 LYS 104 HE1 0.0025 -0.0184 -0.0168 1640 LYS 104 HE2 0.0023 -0.0180 -0.0226 1641 LYS 104 NZ -0.0011 -0.0187 -0.0222 1642 LYS 104 HZ1 0.0017 -0.0181 -0.0217 1643 LYS 104 HZ2 -0.0041 -0.0194 -0.0208 1644 LYS 104 HZ3 -0.0015 -0.0185 -0.0260 1645 LYS 104 C -0.0023 -0.0200 -0.0074 1646 LYS 104 O 0.0015 -0.0192 -0.0081 1647 GLU 105 N 0.0004 -0.0218 -0.0047 1648 GLU 105 HN -0.0020 -0.0257 -0.0030 1649 GLU 105 CA -0.0023 -0.0093 -0.0030 1650 GLU 105 HA 0.0034 -0.0045 -0.0070 1651 GLU 105 CB -0.0040 -0.0034 -0.0020 1652 GLU 105 HB1 -0.0100 -0.0081 0.0022 1653 GLU 105 HB2 0.0029 -0.0045 -0.0067 1654 GLU 105 CG -0.0066 0.0100 -0.0004 1655 GLU 105 HG1 -0.0009 0.0148 -0.0044 1656 GLU 105 HG2 -0.0138 0.0116 0.0046 1657 GLU 105 CD -0.0071 0.0157 -0.0001 1658 GLU 105 OE1 0.0005 0.0207 -0.0054 1659 GLU 105 OE2 -0.0152 0.0152 0.0055 1660 GLU 105 C -0.0116 -0.0084 0.0033 1661 GLU 105 O -0.0185 -0.0153 0.0082 1662 HIS 106 N 0.0136 -0.0134 -0.0223 1663 HIS 106 HN 0.0116 -0.0021 -0.0475 1664 HIS 106 CA -0.0068 0.0061 0.0071 1665 HIS 106 HA -0.0190 0.0284 -0.0074 1666 HIS 106 CB -0.0072 -0.0026 0.0349 1667 HIS 106 HB1 -0.0241 0.0152 0.0542 1668 HIS 106 HB2 0.0047 -0.0253 0.0516 1669 HIS 106 CD2 0.0152 -0.0275 0.0128 1670 HIS 106 HD2 0.0293 -0.0517 0.0249 1671 HIS 106 CG -0.0021 -0.0034 0.0153 1672 HIS 106 NE2 0.0127 -0.0160 -0.0107 1673 HIS 106 HE2 0.0247 -0.0289 -0.0235 1674 HIS 106 ND1 -0.0160 0.0235 -0.0053 1675 HIS 106 HD1 -0.0301 0.0446 -0.0083 1676 HIS 106 CE1 -0.0064 0.0148 -0.0208 1677 HIS 106 HE1 -0.0124 0.0300 -0.0401 1678 HIS 106 C -0.0162 0.0126 0.0282 1679 HIS 106 O -0.0045 -0.0075 0.0377 1680 HIS 107 N 0.0059 0.0044 -0.0024 1681 HIS 107 HN 0.0069 0.0052 -0.0005 1682 HIS 107 CA 0.0072 0.0071 -0.0045 1683 HIS 107 HA 0.0063 0.0068 -0.0077 1684 HIS 107 CB 0.0097 0.0108 -0.0039 1685 HIS 107 HB1 0.0106 0.0110 -0.0005 1686 HIS 107 HB2 0.0097 0.0113 -0.0054 1687 HIS 107 CD2 0.0129 0.0155 -0.0033 1688 HIS 107 HD2 0.0134 0.0152 -0.0001 1689 HIS 107 CG 0.0113 0.0138 -0.0055 1690 HIS 107 NE2 0.0137 0.0178 -0.0062 1691 HIS 107 HE2 0.0147 0.0192 -0.0058 1692 HIS 107 ND1 0.0111 0.0149 -0.0096 1693 HIS 107 HD1 0.0101 0.0142 -0.0118 1694 HIS 107 CE1 0.0126 0.0173 -0.0099 1695 HIS 107 HE1 0.0128 0.0188 -0.0128 1696 HIS 107 C 0.0072 0.0067 -0.0033 1697 HIS 107 O 0.0074 0.0058 0.0003 1698 ASP 108 N 0.0108 0.0012 -0.0174 1699 ASP 108 HN 0.0103 0.0021 -0.0201 1700 ASP 108 CA 0.0109 0.0015 -0.0178 1701 ASP 108 HA 0.0128 0.0018 -0.0149 1702 ASP 108 CB 0.0071 -0.0018 -0.0181 1703 ASP 108 HB1 0.0052 -0.0020 -0.0212 1704 ASP 108 HB2 0.0062 -0.0038 -0.0155 1705 ASP 108 CG 0.0068 -0.0024 -0.0173 1706 ASP 108 OD1 0.0094 -0.0002 -0.0171 1707 ASP 108 OD2 0.0038 -0.0052 -0.0171 1708 ASP 108 C 0.0121 0.0044 -0.0217 1709 ASP 108 O 0.0122 0.0059 -0.0245 1710 HIS 109 N 0.0086 0.0085 -0.0151 1711 HIS 109 HN 0.0070 0.0052 -0.0100 1712 HIS 109 CA 0.0084 0.0055 -0.0126 1713 HIS 109 HA 0.0080 0.0121 -0.0168 1714 HIS 109 CB 0.0019 0.0044 -0.0010 1715 HIS 109 HB1 0.0026 -0.0001 0.0010 1716 HIS 109 HB2 0.0011 -0.0001 0.0036 1717 HIS 109 CD2 -0.0107 0.0210 0.0077 1718 HIS 109 HD2 -0.0125 0.0183 0.0126 1719 HIS 109 CG -0.0046 0.0158 0.0013 1720 HIS 109 NE2 -0.0150 0.0314 0.0072 1721 HIS 109 HE2 -0.0199 0.0370 0.0111 1722 HIS 109 ND1 -0.0050 0.0229 -0.0031 1723 HIS 109 HD1 -0.0012 0.0215 -0.0084 1724 HIS 109 CE1 -0.0114 0.0322 0.0006 1725 HIS 109 HE1 -0.0132 0.0394 -0.0017 1726 HIS 109 C 0.0153 -0.0046 -0.0166 1727 HIS 109 O 0.0169 -0.0058 -0.0185 1728 ASP 110 N 0.0037 -0.0054 -0.0266 1729 ASP 110 HN 0.0040 -0.0050 -0.0278 1730 ASP 110 CA 0.0034 -0.0036 -0.0247 1731 ASP 110 HA 0.0035 -0.0030 -0.0247 1732 ASP 110 CB 0.0037 -0.0015 -0.0251 1733 ASP 110 HB1 0.0034 -0.0003 -0.0236 1734 ASP 110 HB2 0.0037 -0.0022 -0.0254 1735 ASP 110 CG 0.0042 0.0001 -0.0271 1736 ASP 110 OD1 0.0044 -0.0002 -0.0282 1737 ASP 110 OD2 0.0044 0.0017 -0.0275 1738 ASP 110 C 0.0028 -0.0045 -0.0223 1739 ASP 110 O 0.0025 -0.0035 -0.0206 1740 THR 111 N 0.0061 -0.0020 -0.0159 1741 THR 111 HN 0.0073 -0.0023 -0.0151 1742 THR 111 CA 0.0051 -0.0023 -0.0162 1743 THR 111 HA 0.0038 -0.0021 -0.0170 1744 THR 111 CB 0.0049 -0.0041 -0.0150 1745 THR 111 HB 0.0038 -0.0043 -0.0153 1746 THR 111 OG1 0.0065 -0.0044 -0.0139 1747 THR 111 HG1 0.0068 -0.0037 -0.0143 1748 THR 111 CG2 0.0042 -0.0053 -0.0144 1749 THR 111 HG21 0.0052 -0.0051 -0.0140 1750 THR 111 HG22 0.0040 -0.0066 -0.0135 1751 THR 111 HG23 0.0029 -0.0052 -0.0152 1752 THR 111 C 0.0061 -0.0011 -0.0166 1753 THR 111 O 0.0056 -0.0013 -0.0167 1754 THR 112 N 0.0104 0.0018 -0.0098 1755 THR 112 HN 0.0104 0.0012 -0.0091 1756 THR 112 CA 0.0095 0.0027 -0.0096 1757 THR 112 HA 0.0096 0.0033 -0.0104 1758 THR 112 CB 0.0085 0.0034 -0.0088 1759 THR 112 HB 0.0083 0.0028 -0.0079 1760 THR 112 OG1 0.0084 0.0040 -0.0095 1761 THR 112 HG1 0.0089 0.0034 -0.0095 1762 THR 112 CG2 0.0076 0.0043 -0.0087 1763 THR 112 HG21 0.0078 0.0049 -0.0096 1764 THR 112 HG22 0.0069 0.0049 -0.0082 1765 THR 112 HG23 0.0075 0.0039 -0.0081 1766 THR 112 C 0.0095 0.0020 -0.0088 1767 THR 112 O 0.0096 0.0012 -0.0078 1768 PHE 113 N 0.0045 -0.0050 -0.0046 1769 PHE 113 HN 0.0040 -0.0061 -0.0042 1770 PHE 113 CA 0.0040 -0.0035 -0.0043 1771 PHE 113 HA 0.0047 -0.0024 -0.0049 1772 PHE 113 CB 0.0024 -0.0029 -0.0033 1773 PHE 113 HB1 0.0021 -0.0017 -0.0032 1774 PHE 113 HB2 0.0017 -0.0039 -0.0027 1775 PHE 113 CG 0.0022 -0.0028 -0.0032 1776 PHE 113 CD1 0.0011 -0.0037 -0.0024 1777 PHE 113 HD1 0.0004 -0.0045 -0.0019 1778 PHE 113 CE1 0.0009 -0.0035 -0.0022 1779 PHE 113 HE1 0.0000 -0.0042 -0.0016 1780 PHE 113 CZ 0.0018 -0.0025 -0.0029 1781 PHE 113 HZ 0.0017 -0.0024 -0.0028 1782 PHE 113 CD2 0.0031 -0.0017 -0.0038 1783 PHE 113 HD2 0.0039 -0.0010 -0.0044 1784 PHE 113 CE2 0.0029 -0.0016 -0.0037 1785 PHE 113 HE2 0.0036 -0.0008 -0.0042 1786 PHE 113 C 0.0041 -0.0040 -0.0044 1787 PHE 113 O 0.0043 -0.0055 -0.0044 1788 GLU 114 N 0.0070 -0.0125 0.0028 1789 GLU 114 HN 0.0076 -0.0150 0.0030 1790 GLU 114 CA 0.0060 -0.0085 0.0030 1791 GLU 114 HA 0.0054 -0.0061 0.0015 1792 GLU 114 CB 0.0057 -0.0073 0.0077 1793 GLU 114 HB1 0.0049 -0.0041 0.0077 1794 GLU 114 HB2 0.0062 -0.0096 0.0091 1795 GLU 114 CG 0.0056 -0.0072 0.0106 1796 GLU 114 HG1 0.0064 -0.0103 0.0110 1797 GLU 114 HG2 0.0051 -0.0052 0.0091 1798 GLU 114 CD 0.0052 -0.0055 0.0150 1799 GLU 114 OE1 0.0050 -0.0046 0.0173 1800 GLU 114 OE2 0.0051 -0.0050 0.0161 1801 GLU 114 C 0.0060 -0.0085 0.0005 1802 GLU 114 O 0.0068 -0.0118 -0.0004 1803 GLU 115 N 0.0069 -0.0067 0.0049 1804 GLU 115 HN 0.0071 -0.0057 0.0054 1805 GLU 115 CA 0.0055 -0.0047 0.0032 1806 GLU 115 HA 0.0044 -0.0062 0.0012 1807 GLU 115 CB 0.0047 -0.0015 0.0025 1808 GLU 115 HB1 0.0039 0.0003 0.0015 1809 GLU 115 HB2 0.0059 -0.0002 0.0045 1810 GLU 115 CG 0.0034 -0.0022 0.0004 1811 GLU 115 HG1 0.0042 -0.0041 0.0013 1812 GLU 115 HG2 0.0022 -0.0033 -0.0016 1813 GLU 115 CD 0.0027 0.0010 -0.0001 1814 GLU 115 OE1 0.0020 0.0035 -0.0008 1815 GLU 115 OE2 0.0028 0.0010 0.0000 1816 GLU 115 C 0.0062 -0.0037 0.0044 1817 GLU 115 O 0.0079 -0.0035 0.0070 1818 ILE 116 N 0.0030 -0.0020 0.0041 1819 ILE 116 HN 0.0005 -0.0028 0.0039 1820 ILE 116 CA 0.0033 0.0017 0.0043 1821 ILE 116 HA 0.0061 0.0023 0.0046 1822 ILE 116 CB 0.0015 0.0023 0.0042 1823 ILE 116 HB -0.0012 0.0013 0.0039 1824 ILE 116 CG2 0.0035 -0.0000 0.0043 1825 ILE 116 HG21 0.0037 -0.0028 0.0042 1826 ILE 116 HG22 0.0021 -0.0000 0.0041 1827 ILE 116 HG23 0.0062 0.0011 0.0046 1828 ILE 116 CG1 0.0014 0.0062 0.0043 1829 ILE 116 HG11 0.0041 0.0072 0.0046 1830 ILE 116 HG12 0.0000 0.0078 0.0043 1831 ILE 116 CD -0.0006 0.0068 0.0042 1832 ILE 116 HD1 -0.0033 0.0058 0.0039 1833 ILE 116 HD2 -0.0007 0.0096 0.0043 1834 ILE 116 HD3 0.0007 0.0054 0.0042 1835 ILE 116 C 0.0018 0.0041 0.0043 1836 ILE 116 O -0.0011 0.0035 0.0040 1837 ILE 117 N -0.0059 0.0133 0.0191 1838 ILE 117 HN -0.0081 0.0155 0.0138 1839 ILE 117 CA 0.0039 0.0102 0.0142 1840 ILE 117 HA 0.0080 0.0067 0.0215 1841 ILE 117 CB 0.0127 0.0083 0.0069 1842 ILE 117 HB 0.0084 0.0118 0.0002 1843 ILE 117 CG2 0.0220 0.0060 -0.0002 1844 ILE 117 HG21 0.0285 0.0044 -0.0049 1845 ILE 117 HG22 0.0184 0.0093 -0.0071 1846 ILE 117 HG23 0.0262 0.0027 0.0059 1847 ILE 117 CG1 0.0183 0.0037 0.0153 1848 ILE 117 HG11 0.0187 0.0013 0.0243 1849 ILE 117 HG12 0.0272 0.0008 0.0114 1850 ILE 117 CD 0.0125 0.0059 0.0166 1851 ILE 117 HD1 0.0038 0.0086 0.0210 1852 ILE 117 HD2 0.0124 0.0082 0.0077 1853 ILE 117 HD3 0.0175 0.0024 0.0222 1854 ILE 117 C 0.0000 0.0137 0.0070 1855 ILE 117 O -0.0072 0.0186 -0.0001 1856 ILE 118 N -0.0095 -0.0059 0.0119 1857 ILE 118 HN -0.0042 -0.0044 0.0156 1858 ILE 118 CA 0.0012 -0.0373 -0.0096 1859 ILE 118 HA -0.0106 -0.0110 0.0072 1860 ILE 118 CB 0.0044 -0.0069 0.0173 1861 ILE 118 HB 0.0113 -0.0078 0.0196 1862 ILE 118 CG2 0.0094 -0.0121 0.0152 1863 ILE 118 HG21 0.0156 -0.0089 0.0206 1864 ILE 118 HG22 0.0137 -0.0195 0.0109 1865 ILE 118 HG23 0.0029 -0.0119 0.0124 1866 ILE 118 CG1 0.0003 0.0036 0.0242 1867 ILE 118 HG11 0.0071 0.0061 0.0294 1868 ILE 118 HG12 -0.0019 0.0073 0.0264 1869 ILE 118 CD -0.0098 0.0066 0.0223 1870 ILE 118 HD1 -0.0123 0.0142 0.0275 1871 ILE 118 HD2 -0.0079 0.0035 0.0205 1872 ILE 118 HD3 -0.0169 0.0044 0.0172 1873 ILE 118 C 0.0004 -0.0210 0.0037 1874 ILE 118 OT1 0.0065 -0.0229 0.0048 1875 ILE 118 OT2 -0.0036 -0.0174 0.0049