NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
24974 | 2k5x | cing | 1-original | 1 | STAR | chemical shift |
############################## # assigned chemical shifts # ############################## ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name IM9 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 MET HA H 4.08 . 1 2 1 MET CA C 53.57 . 1 3 1 MET HB2 H 2.19 . 1 4 1 MET HB3 H 2.19 . 1 5 1 MET CB C 32.47 . 1 6 1 MET HG2 H 2.56 . 1 7 1 MET HG3 H 2.56 . 1 8 1 MET CG C 29.09 . 1 9 1 MET HE H 1.47 . 1 10 1 MET CE C 16.64 . 1 11 2 GLU HA H 4.42 . 1 12 2 GLU CA C 54.29 . 1 13 2 GLU HB2 H 2.03 . 1 14 2 GLU HB3 H 1.96 . 1 15 2 GLU CB C 28.67 . 1 16 2 GLU HG2 H 2.34 . 1 17 2 GLU HG3 H 2.22 . 1 18 3 LEU H H 8.45 . 1 19 3 LEU N N 125.11 . 1 20 3 LEU HA H 4.45 . 1 21 3 LEU CA C 52.94 . 1 22 3 LEU HB2 H 1.6 . 1 23 3 LEU HB3 H 0.93 . 1 24 3 LEU CB C 39.7 . 1 25 3 LEU HG H 1.55 . 1 26 3 LEU CG C 24.87 . 1 27 3 LEU HD1 H 0.67 . 1 28 3 LEU HD2 H 0.58 . 1 29 3 LEU CD1 C 23.11 . 1 30 3 LEU CD2 C 20.5 . 1 31 4 LYS H H 7.8 . 1 32 4 LYS N N 122.34 . 1 33 4 LYS HA H 4.36 . 1 34 4 LYS CA C 53.6 . 1 35 4 LYS HB2 H 1.99 . 1 36 4 LYS HB3 H 1.33 . 1 37 4 LYS CB C 31.8 . 1 38 4 LYS HG2 H 1.55 . 1 39 4 LYS HG3 H 1.55 . 1 40 4 LYS CG C 23.29 . 1 41 4 LYS HD2 H 1.24 . 1 42 4 LYS HD3 H 0.67 . 1 43 4 LYS CD C 27.32 . 1 44 4 LYS HE2 H 2.77 . 1 45 4 LYS HE3 H 2.77 . 1 46 4 LYS CE C 40.36 . 1 47 5 HIS H H 8.75 . 1 48 5 HIS N N 116.32 . 1 49 5 HIS HA H 4.71 . 1 50 5 HIS CA C 55.82 . 1 51 5 HIS HB2 H 3.38 . 1 52 5 HIS HB3 H 3.21 . 1 53 5 HIS CB C 29.17 . 1 54 6 SER H H 7.97 . 1 55 6 SER N N 114.01 . 1 56 6 SER HA H 4.76 . 1 57 6 SER CA C 55.98 . 1 58 6 SER HB2 H 3.94 . 1 59 6 SER HB3 H 3.71 . 1 60 6 SER CB C 63.89 . 1 61 7 ILE H H 9.37 . 1 62 7 ILE N N 127.2 . 1 63 7 ILE HA H 4.12 . 1 64 7 ILE CA C 64.05 . 1 65 7 ILE HB H 1.69 . 1 66 7 ILE CB C 35.32 . 1 67 7 ILE HG12 H 0.91 . 1 68 7 ILE HG13 H 0.89 . 1 69 7 ILE CG1 C 29.04 . 1 70 7 ILE HG2 H 0.54 . 1 71 7 ILE CG2 C 13.74 . 1 72 7 ILE HD1 H -0.1 . 1 73 7 ILE CD1 C 11.79 . 1 74 8 SER H H 7.55 . 1 75 8 SER N N 113.32 . 1 76 8 SER HA H 4.82 . 1 77 8 SER CA C 57.08 . 1 78 8 SER HB2 H 4.03 . 1 79 8 SER HB3 H 3.92 . 1 80 8 SER CB C 61.83 . 1 81 9 ASP H H 7.94 . 1 82 9 ASP N N 118.98 . 1 83 9 ASP HA H 4.85 . 1 84 9 ASP CA C 53.27 . 1 85 9 ASP HB2 H 2.9 . 1 86 9 ASP HB3 H 2.78 . 1 87 9 ASP CB C 41.34 . 1 88 10 TYR H H 8.31 . 1 89 10 TYR N N 120.72 . 1 90 10 TYR HA H 4.95 . 1 91 10 TYR CA C 57.14 . 1 92 10 TYR HB2 H 3.57 . 1 93 10 TYR HB3 H 3.57 . 1 94 10 TYR CB C 38.71 . 1 95 10 TYR HD1 H 7.45 . 1 96 10 TYR HD2 H 7.45 . 1 97 10 TYR HE1 H 7.03 . 1 98 10 TYR HE2 H 7.03 . 1 99 11 THR H H 8.95 . 1 100 11 THR N N 112.74 . 1 101 11 THR HA H 5.06 . 1 102 11 THR CA C 59.36 . 1 103 11 THR HB H 4.75 . 1 104 11 THR CB C 69 . 1 105 11 THR HG2 H 1.32 . 1 106 11 THR CG2 C 20.38 . 1 107 12 GLU H H 9.34 . 1 108 12 GLU N N 124.88 . 1 109 12 GLU HA H 2.47 . 1 110 12 GLU CA C 58.78 . 1 111 12 GLU HB2 H 2.16 . 1 112 12 GLU HB3 H 1.98 . 1 113 12 GLU CB C 27.77 . 1 114 12 GLU HG2 H 2.06 . 1 115 12 GLU HG3 H 1.84 . 1 116 12 GLU CG C 34.38 . 1 117 13 ALA H H 8.41 . 1 118 13 ALA N N 119.43 . 1 119 13 ALA HA H 4.11 . 1 120 13 ALA CA C 53.6 . 1 121 13 ALA HB H 1.47 . 1 122 13 ALA CB C 16.71 . 1 123 14 GLU H H 8.04 . 1 124 14 GLU N N 119.91 . 1 125 14 GLU HA H 4.16 . 1 126 14 GLU CA C 57.3 . 1 127 14 GLU HB2 H 2.77 . 1 128 14 GLU HB3 H 2.39 . 1 129 14 GLU CB C 29.98 . 1 130 14 GLU HG2 H 2.58 . 1 131 14 GLU HG3 H 2.43 . 1 132 14 GLU CG C 35.61 . 1 133 15 PHE H H 8.82 . 1 134 15 PHE N N 124.42 . 1 135 15 PHE HA H 3.92 . 1 136 15 PHE CA C 60.84 . 1 137 15 PHE HB2 H 2.91 . 1 138 15 PHE HB3 H 2.7 . 1 139 15 PHE CB C 39.12 . 1 140 15 PHE HD1 H 6.73 . 1 141 15 PHE HD2 H 6.73 . 1 142 15 PHE HE1 H 6.86 . 1 143 15 PHE HE2 H 6.86 . 1 144 16 LEU H H 9.08 . 1 145 16 LEU N N 120.37 . 1 146 16 LEU HA H 3.97 . 1 147 16 LEU CA C 56.73 . 1 148 16 LEU HB2 H 2.97 . 1 149 16 LEU HB3 H 1.68 . 1 150 16 LEU CB C 39.45 . 1 151 16 LEU HG H 1.52 . 1 152 16 LEU CG C 25.7 . 1 153 16 LEU HD1 H 0.98 . 1 154 16 LEU HD2 H 0.86 . 1 155 16 LEU CD1 C 23.76 . 1 156 16 LEU CD2 C 21.98 . 1 157 17 GLN H H 7.97 . 1 158 17 GLN N N 123.05 . 1 159 17 GLN HA H 4.08 . 1 160 17 GLN CA C 57.79 . 1 161 17 GLN HB2 H 2.33 . 1 162 17 GLN HB3 H 2.33 . 1 163 17 GLN CB C 26.12 . 1 164 17 GLN HG2 H 2.5 . 1 165 17 GLN HG3 H 2.5 . 1 166 17 GLN CG C 32.06 . 1 167 18 LEU H H 7.57 . 1 168 18 LEU N N 123.96 . 1 169 18 LEU HA H 4.1 . 1 170 18 LEU CA C 57.38 . 1 171 18 LEU HB2 H 1.87 . 1 172 18 LEU HB3 H 1.61 . 1 173 18 LEU CB C 39.28 . 1 174 18 LEU HG H 1.44 . 1 175 18 LEU CG C 26.17 . 1 176 18 LEU HD1 H 0.74 . 1 177 18 LEU HD2 H 1.09 . 1 178 18 LEU CD1 C 24.31 . 1 179 18 LEU CD2 C 23.18 . 1 180 19 VAL H H 8.31 . 1 181 19 VAL N N 118.41 . 1 182 19 VAL HA H 3.2 . 1 183 19 VAL CA C 65.49 . 1 184 19 VAL HB H 1.95 . 1 185 19 VAL CB C 30.56 . 1 186 19 VAL HG1 H 0.91 . 1 187 19 VAL CG1 C 24.86 . 1 188 19 VAL HG2 H 0.76 . 1 189 19 VAL CG2 C 23.11 . 1 190 20 THR H H 8.74 . 1 191 20 THR N N 119.21 . 1 192 20 THR HA H 3.91 . 1 193 20 THR CA C 66.02 . 1 194 20 THR HB H 4.17 . 1 195 20 THR CB C 67.34 . 1 196 20 THR HG2 H 1.19 . 1 197 20 THR CG2 C 19.81 . 1 198 21 THR H H 8.13 . 1 199 21 THR N N 120.02 . 1 200 21 THR HA H 3.94 . 1 201 21 THR CA C 67.01 . 1 202 21 THR HB H 4.55 . 1 203 21 THR CB C 67.58 . 1 204 22 ILE H H 7.77 . 1 205 22 ILE N N 120.72 . 1 206 22 ILE HA H 3.42 . 1 207 22 ILE CA C 64.29 . 1 208 22 ILE HB H 1.81 . 1 209 22 ILE CB C 36.73 . 1 210 22 ILE HG12 H 1.85 . 1 211 22 ILE CG1 C 27.85 . 1 212 22 ILE HG2 H 0.7 . 1 213 22 ILE CG2 C 17.12 . 1 214 22 ILE HD1 H 0.58 . 1 215 22 ILE CD1 C 12.56 . 1 216 23 CYS H H 8.97 . 1 217 23 CYS N N 120.83 . 1 218 23 CYS HA H 3.78 . 1 219 23 CYS CA C 62.81 . 1 220 23 CYS HB2 H 3.04 . 1 221 23 CYS HB3 H 2.62 . 1 222 23 CYS CB C 25.79 . 1 223 24 ASN H H 7.75 . 1 224 24 ASN N N 113.2 . 1 225 24 ASN HA H 4.72 . 1 226 24 ASN CA C 51.05 . 1 227 24 ASN HB2 H 3 . 1 228 24 ASN HB3 H 2.72 . 1 229 24 ASN CB C 37.23 . 1 230 25 ALA H H 8.59 . 1 231 25 ALA N N 125.58 . 1 232 25 ALA HA H 4.02 . 1 233 25 ALA CA C 51.08 . 1 234 25 ALA HB H 1.54 . 1 235 25 ALA CB C 14.39 . 1 236 26 ASP H H 8.59 . 1 237 26 ASP N N 120.68 . 1 238 26 ASP HA H 4.94 . 1 239 26 ASP CA C 51.8 . 1 240 26 ASP HB2 H 3.07 . 1 241 26 ASP HB3 H 2.4 . 1 242 26 ASP CB C 38.38 . 1 243 27 THR H H 9.22 . 1 244 27 THR N N 108.81 . 1 245 27 THR HA H 4.78 . 1 246 27 THR CA C 57.9 . 1 247 27 THR HB H 4.59 . 1 248 27 THR CB C 70.23 . 1 249 27 THR HG2 H 0.99 . 1 250 27 THR CG2 C 20.92 . 1 251 28 SER H H 9.22 . 1 252 28 SER N N 117.02 . 1 253 28 SER HA H 4.59 . 1 254 28 SER CA C 58.08 . 1 255 28 SER HB2 H 4.16 . 1 256 28 SER HB3 H 4.07 . 1 257 28 SER CB C 62.17 . 1 258 29 SER H H 7.37 . 1 259 29 SER N N 112.85 . 1 260 29 SER HA H 4.66 . 1 261 29 SER CA C 55.66 . 1 262 29 SER HB2 H 4.27 . 1 263 29 SER HB3 H 4.11 . 1 264 29 SER CB C 65.03 . 1 265 30 GLU H H 8.86 . 1 266 30 GLU N N 127.31 . 1 267 30 GLU CA C 57.48 . 1 268 30 GLU CB C 29.59 . 1 269 31 GLU H H 8.84 . 1 270 31 GLU N N 119.21 . 1 271 31 GLU HA H 3.93 . 1 272 31 GLU CA C 58.37 . 1 273 31 GLU HB2 H 2.11 . 1 274 31 GLU HB3 H 2.13 . 1 275 31 GLU CB C 27.52 . 1 276 31 GLU HG2 H 2.05 . 1 277 31 GLU HG3 H 1.82 . 1 278 31 GLU CG C 34.55 . 1 279 32 GLU H H 7.95 . 1 280 32 GLU N N 119.79 . 1 281 32 GLU HA H 4.04 . 1 282 32 GLU CA C 57.61 . 1 283 32 GLU HB2 H 2.21 . 1 284 32 GLU HB3 H 2.13 . 1 285 32 GLU CB C 29.03 . 1 286 32 GLU HG2 H 2.26 . 1 287 32 GLU HG3 H 2.26 . 1 288 32 GLU CG C 34.96 . 1 289 33 LEU H H 7.37 . 1 290 33 LEU N N 121.76 . 1 291 33 LEU HA H 4.26 . 1 292 33 LEU CA C 56.91 . 1 293 33 LEU HB2 H 1.87 . 1 294 33 LEU HB3 H 1.61 . 1 295 33 LEU CB C 39.05 . 1 296 33 LEU HG H 1.44 . 1 297 33 LEU CG C 26.31 . 1 298 33 LEU HD1 H 0.74 . 1 299 33 LEU HD2 H 1.22 . 1 300 33 LEU CD1 C 24.22 . 1 301 33 LEU CD2 C 23.25 . 1 302 34 VAL H H 8.8 . 1 303 34 VAL N N 120.02 . 1 304 34 VAL HA H 3.74 . 1 305 34 VAL CA C 66.46 . 1 306 34 VAL HB H 2.28 . 1 307 34 VAL CB C 30.16 . 1 308 34 VAL HG1 H 1.07 . 1 309 34 VAL CG1 C 23.82 . 1 310 34 VAL HG2 H 1.1 . 1 311 34 VAL CG2 C 20.38 . 1 312 35 LYS H H 8.34 . 1 313 35 LYS N N 122.8 . 1 314 35 LYS HA H 4.16 . 1 315 35 LYS CA C 58.67 . 1 316 35 LYS HB2 H 2.1 . 1 317 35 LYS HB3 H 2.1 . 1 318 35 LYS CB C 30.56 . 1 319 35 LYS HG2 H 1.43 . 1 320 35 LYS HG3 H 1.71 . 1 321 35 LYS CG C 23.7 . 1 322 35 LYS HD2 H 1.78 . 1 323 35 LYS HD3 H 1.78 . 1 324 35 LYS CD C 27.79 . 1 325 35 LYS HE2 H 2.98 . 1 326 35 LYS HE3 H 2.98 . 1 327 35 LYS CE C 40.24 . 1 328 36 LEU H H 8.37 . 1 329 36 LEU N N 118.87 . 1 330 36 LEU HA H 4.25 . 1 331 36 LEU CA C 56.81 . 1 332 36 LEU HB2 H 2.19 . 1 333 36 LEU HB3 H 1.51 . 1 334 36 LEU CB C 40.44 . 1 335 36 LEU HG H 2.11 . 1 336 36 LEU CG C 25 . 1 337 36 LEU HD1 H 0.9 . 1 338 36 LEU HD2 H 0.91 . 1 339 36 LEU CD1 C 24.45 . 1 340 36 LEU CD2 C 21.14 . 1 341 37 VAL H H 8.89 . 1 342 37 VAL N N 122.5 . 1 343 37 VAL HA H 3.48 . 1 344 37 VAL CA C 66.2 . 1 345 37 VAL HB H 2.22 . 1 346 37 VAL CB C 30.32 . 1 347 37 VAL HG1 H 0.94 . 1 348 37 VAL CG1 C 21.39 . 1 349 37 VAL HG2 H 0.87 . 1 350 37 VAL CG2 C 20.26 . 1 351 38 THR H H 8.82 . 1 352 38 THR N N 118.87 . 1 353 38 THR HA H 4.11 . 1 354 38 THR CA C 66.68 . 1 355 38 THR HB H 4.27 . 1 356 38 THR CB C 67.26 . 1 357 39 HIS H H 8.42 . 1 358 39 HIS N N 122.34 . 1 359 39 HIS HA H 4.58 . 1 360 39 HIS CA C 58.62 . 1 361 39 HIS HB2 H 3.73 . 1 362 39 HIS HB3 H 3.33 . 1 363 39 HIS CB C 27.14 . 1 364 40 PHE H H 9.07 . 1 365 40 PHE N N 120.83 . 1 366 40 PHE HA H 3.85 . 1 367 40 PHE CA C 61.34 . 1 368 40 PHE HB2 H 3.82 . 1 369 40 PHE HB3 H 2.8 . 1 370 40 PHE CB C 37.08 . 1 371 40 PHE HD1 H 6.88 . 1 372 40 PHE HD2 H 6.88 . 1 373 40 PHE HE1 H 7.12 . 1 374 40 PHE HE2 H 7.12 . 1 375 41 GLU H H 8.85 . 1 376 41 GLU N N 122.57 . 1 377 41 GLU HA H 3.65 . 1 378 41 GLU CA C 59.36 . 1 379 41 GLU HB2 H 2.72 . 1 380 41 GLU HB3 H 2.21 . 1 381 41 GLU CB C 28.67 . 1 382 41 GLU HG2 H 3.03 . 1 383 41 GLU HG3 H 1.94 . 1 384 41 GLU CG C 35.85 . 1 385 42 GLU H H 8.45 . 1 386 42 GLU N N 121.18 . 1 387 42 GLU HA H 4.02 . 1 388 42 GLU CA C 57.22 . 1 389 42 GLU HB2 H 2.28 . 1 390 42 GLU HB3 H 2.1 . 1 391 42 GLU CB C 28.34 . 1 392 42 GLU HG2 H 2.86 . 1 393 42 GLU HG3 H 2.63 . 1 394 42 GLU CG C 34.84 . 1 395 43 MET H H 8.77 . 1 396 43 MET N N 115.17 . 1 397 43 MET HA H 4.52 . 1 398 43 MET CA C 54.18 . 1 399 43 MET CB C 34.68 . 1 400 43 MET CG C 31.64 . 1 401 44 THR H H 7.96 . 1 402 44 THR N N 106.38 . 1 403 44 THR HA H 3.55 . 1 404 44 THR CA C 64.05 . 1 405 44 THR HB H 3.72 . 1 406 44 THR CB C 68.33 . 1 407 44 THR HG2 H 0.75 . 1 408 44 THR CG2 C 17.82 . 1 409 45 GLU H H 7.45 . 1 410 45 GLU N N 111.93 . 1 411 45 GLU HA H 3.89 . 1 412 45 GLU CA C 56.07 . 1 413 45 GLU HB2 H 2.53 . 1 414 45 GLU HB3 H 2.42 . 1 415 45 GLU CB C 27.52 . 1 416 45 GLU HG2 H 2.22 . 1 417 45 GLU HG3 H 2.14 . 1 418 45 GLU CG C 36.27 . 1 419 46 HIS H H 7.4 . 1 420 46 HIS N N 120.49 . 1 421 46 HIS HA H 3.05 . 1 422 46 HIS CA C 53.99 . 1 423 46 HIS HB2 H 2.7 . 1 424 46 HIS HB3 H 2.07 . 1 425 46 HIS CB C 30.11 . 1 426 47 PRO HA H 4.28 . 1 427 47 PRO CA C 63.47 . 1 428 47 PRO HB2 H 2.34 . 1 429 47 PRO HB3 H 1.96 . 1 430 47 PRO CB C 30.56 . 1 431 47 PRO HG2 H 1.93 . 1 432 47 PRO HG3 H 1.75 . 1 433 47 PRO CG C 25.3 . 1 434 47 PRO HD2 H 3.06 . 1 435 47 PRO HD3 H 1.47 . 1 436 47 PRO CD C 48.97 . 1 437 48 SER H H 11.17 . 1 438 48 SER N N 119.21 . 1 439 48 SER HA H 4.54 . 1 440 48 SER CA C 58.97 . 1 441 48 SER HB2 H 3.96 . 1 442 48 SER HB3 H 3.87 . 1 443 48 SER CB C 61.83 . 1 444 49 GLY H H 8.07 . 1 445 49 GLY N N 106.84 . 1 446 49 GLY HA2 H 4.05 . 1 447 49 GLY HA3 H 3.86 . 1 448 49 GLY CA C 45.69 . 1 449 50 SER H H 10.07 . 1 450 50 SER N N 122.8 . 1 451 50 SER HA H 4.25 . 1 452 50 SER CA C 61.25 . 1 453 50 SER HB2 H 4.06 . 1 454 50 SER HB3 H 4.43 . 1 455 50 SER CB C 61.66 . 1 456 51 ASP H H 8.83 . 1 457 51 ASP N N 126.39 . 1 458 51 ASP HA H 4.63 . 1 459 51 ASP CA C 56.07 . 1 460 51 ASP HB2 H 3.28 . 1 461 51 ASP HB3 H 2.96 . 1 462 51 ASP CB C 37.23 . 1 463 52 LEU H H 7.59 . 1 464 52 LEU N N 115.98 . 1 465 52 LEU HA H 3.86 . 1 466 52 LEU CA C 55.89 . 1 467 52 LEU HB2 H 1.67 . 1 468 52 LEU HB3 H 1.33 . 1 469 52 LEU CB C 42 . 1 470 52 LEU HG H 1.49 . 1 471 52 LEU CG C 24.92 . 1 472 52 LEU HD1 H 0.4 . 1 473 52 LEU HD2 H 0.44 . 1 474 52 LEU CD1 C 23.41 . 1 475 52 LEU CD2 C 20.92 . 1 476 53 ILE H H 6.71 . 1 477 53 ILE N N 111 . 1 478 53 ILE HA H 3.48 . 1 479 53 ILE CA C 60.35 . 1 480 53 ILE HB H 1.1 . 1 481 53 ILE CB C 37.97 . 1 482 53 ILE HG12 H 0.83 . 1 483 53 ILE HG13 H 0.19 . 1 484 53 ILE CG1 C 26.49 . 1 485 53 ILE HG2 H -0.28 . 1 486 53 ILE CG2 C 14.57 . 1 487 53 ILE HD1 H -0.25 . 1 488 53 ILE CD1 C 11.49 . 1 489 54 TYR H H 7.36 . 1 490 54 TYR N N 115.98 . 1 491 54 TYR HA H 4.36 . 1 492 54 TYR CA C 59.44 . 1 493 54 TYR HB2 H 2.7 . 1 494 54 TYR HB3 H 2.73 . 1 495 54 TYR CB C 40.6 . 1 496 54 TYR HD1 H 6.64 . 1 497 54 TYR HD2 H 6.8 . 1 498 54 TYR HE1 H 5.32 . 1 499 54 TYR HE2 H 6.2 . 1 500 54 TYR CD1 C 130.46 . 1 501 54 TYR CD2 C 131.93 . 1 502 54 TYR CE1 C 115.36 . 1 503 54 TYR CE2 C 116.2 . 1 504 55 TYR H H 8.7 . 1 505 55 TYR N N 116.32 . 1 506 55 TYR HA H 4.84 . 1 507 55 TYR CA C 54.91 . 1 508 55 TYR HB2 H 3.21 . 1 509 55 TYR HB3 H 2.49 . 1 510 55 TYR CB C 38.01 . 1 511 55 TYR HD1 H 6.58 . 1 512 55 TYR HD2 H 7.23 . 1 513 56 PRO HA H 4.41 . 1 514 56 PRO CA C 61.04 . 1 515 56 PRO HB2 H 2.25 . 1 516 56 PRO HB3 H 2.04 . 1 517 56 PRO CB C 30.98 . 1 518 56 PRO HG2 H 2.14 . 1 519 56 PRO HG3 H 1.88 . 1 520 56 PRO CG C 25.24 . 1 521 56 PRO HD2 H 3.51 . 1 522 56 PRO HD3 H 3.02 . 1 523 56 PRO CD C 48.83 . 1 524 57 LYS H H 8.68 . 1 525 57 LYS N N 122.57 . 1 526 57 LYS HA H 4.37 . 1 527 57 LYS CA C 53.69 . 1 528 57 LYS HB2 H 1.88 . 1 529 57 LYS HB3 H 1.88 . 1 530 57 LYS CB C 31.14 . 1 531 57 LYS HG2 H 1.62 . 1 532 57 LYS HG3 H 1.62 . 1 533 57 LYS CG C 23.11 . 1 534 57 LYS HD2 H 1.82 . 1 535 57 LYS HD3 H 1.82 . 1 536 57 LYS CD C 27.2 . 1 537 57 LYS HE2 H 3.14 . 1 538 57 LYS HE3 H 3.14 . 1 539 57 LYS CE C 40.29 . 1 540 58 GLU H H 8.65 . 1 541 58 GLU N N 123.49 . 1 542 58 GLU HA H 4.09 . 1 543 58 GLU CA C 57.3 . 1 544 58 GLU HB2 H 2.12 . 1 545 58 GLU HB3 H 2.02 . 1 546 58 GLU CB C 27.6 . 1 547 58 GLU HG2 H 2.36 . 1 548 58 GLU HG3 H 2.36 . 1 549 58 GLU CG C 34.49 . 1 550 59 GLY H H 8.93 . 1 551 59 GLY N N 115.4 . 1 552 59 GLY HA2 H 4.32 . 1 553 59 GLY HA3 H 3.75 . 1 554 59 GLY CA C 43.64 . 1 555 60 ASP H H 8.14 . 1 556 60 ASP N N 122.57 . 1 557 60 ASP HA H 4.77 . 1 558 60 ASP CA C 52.69 . 1 559 60 ASP HB2 H 2.95 . 1 560 60 ASP HB3 H 2.69 . 1 561 60 ASP CB C 38.96 . 1 562 61 ASP H H 8.56 . 1 563 61 ASP N N 121.76 . 1 564 61 ASP HA H 4.61 . 1 565 61 ASP CA C 51.79 . 1 566 61 ASP HB2 H 2.96 . 1 567 61 ASP HB3 H 2.74 . 1 568 61 ASP CB C 39.53 . 1 569 62 ASP H H 8.35 . 1 570 62 ASP N N 125.81 . 1 571 62 ASP HA H 4.45 . 1 572 62 ASP CA C 51.3 . 1 573 62 ASP HB2 H 2.87 . 1 574 62 ASP HB3 H 2.3 . 1 575 62 ASP CB C 138.16 . 1 576 63 SER H H 8.21 . 1 577 63 SER N N 116.32 . 1 578 63 SER HA H 4.67 . 1 579 63 SER CA C 55.94 . 1 580 63 SER HB2 H 4.2 . 1 581 63 SER HB3 H 4.15 . 1 582 63 SER CB C 61.2 . 1 583 64 PRO HA H 4.08 . 1 584 64 PRO CA C 65.12 . 1 585 64 PRO HB2 H 2.1 . 1 586 64 PRO HB3 H 1.95 . 1 587 64 PRO CB C 30.73 . 1 588 64 PRO CG C 25.09 . 1 589 64 PRO HD2 H 3.86 . 1 590 64 PRO CD C 48.93 . 1 591 65 SER H H 8.3 . 1 592 65 SER N N 110.07 . 1 593 65 SER HA H 4.05 . 1 594 65 SER CA C 60.15 . 1 595 65 SER HB2 H 3.93 . 1 596 65 SER HB3 H 3.86 . 1 597 65 SER CB C 60.74 . 1 598 66 GLY H H 8.02 . 1 599 66 GLY N N 115.17 . 1 600 66 GLY HA2 H 3.77 . 1 601 66 GLY HA3 H 3.87 . 1 602 66 GLY CA C 45.37 . 1 603 67 ILE H H 8.81 . 1 604 67 ILE N N 125.58 . 1 605 67 ILE HA H 3.88 . 1 606 67 ILE CA C 63.97 . 1 607 67 ILE HB H 1.85 . 1 608 67 ILE CB C 36.98 . 1 609 67 ILE HG12 H 1.77 . 1 610 67 ILE HG13 H 0.86 . 1 611 67 ILE CG1 C 27.2 . 1 612 67 ILE HG2 H 0.86 . 1 613 67 ILE CG2 C 16.49 . 1 614 67 ILE HD1 H 0.43 . 1 615 67 ILE CD1 C 14.34 . 1 616 68 VAL H H 8.32 . 1 617 68 VAL N N 119.68 . 1 618 68 VAL HA H 3.64 . 1 619 68 VAL CA C 67.09 . 1 620 68 VAL HB H 2.39 . 1 621 68 VAL CB C 29.74 . 1 622 68 VAL HG1 H 1.3 . 1 623 68 VAL CG1 C 23.64 . 1 624 68 VAL HG2 H 1.25 . 1 625 68 VAL CG2 C 20.8 . 1 626 69 ASN H H 8.42 . 1 627 69 ASN N N 119.1 . 1 628 69 ASN HA H 4.62 . 1 629 69 ASN CA C 55.57 . 1 630 69 ASN HB2 H 3.09 . 1 631 69 ASN HB3 H 3.05 . 1 632 69 ASN CB C 36.82 . 1 633 70 THR H H 8.8 . 1 634 70 THR N N 120.6 . 1 635 70 THR HA H 4.18 . 1 636 70 THR CA C 65.75 . 1 637 70 THR HB H 4.39 . 1 638 70 THR CB C 67.09 . 1 639 70 THR HG2 H 1.4 . 1 640 70 THR CG2 C 16.11 . 1 641 71 VAL H H 8.67 . 1 642 71 VAL N N 122.45 . 1 643 71 VAL HA H 3.59 . 1 644 71 VAL CA C 66.97 . 1 645 71 VAL HB H 2.54 . 1 646 71 VAL CB C 30.4 . 1 647 71 VAL HG1 H 1.16 . 1 648 71 VAL CG1 C 21.98 . 1 649 71 VAL HG2 H 0.81 . 1 650 71 VAL CG2 C 19.2 . 1 651 72 LYS H H 9.2 . 1 652 72 LYS N N 121.18 . 1 653 72 LYS HA H 3.95 . 1 654 72 LYS CA C 58.37 . 1 655 72 LYS HB2 H 2.21 . 1 656 72 LYS CB C 32.04 . 1 657 72 LYS HG2 H 1.82 . 1 658 72 LYS HG3 H 1.66 . 1 659 72 LYS CG C 23.6 . 1 660 72 LYS HD2 H 1.95 . 1 661 72 LYS HD3 H 1.95 . 1 662 72 LYS CD C 28.57 . 1 663 72 LYS HE2 H 3.17 . 1 664 72 LYS HE3 H 3.17 . 1 665 72 LYS CE C 40.16 . 1 666 73 GLN H H 8.7 . 1 667 73 GLN N N 118.52 . 1 668 73 GLN HA H 4.23 . 1 669 73 GLN CA C 57.3 . 1 670 73 GLN HB2 H 2.35 . 1 671 73 GLN HB3 H 2.35 . 1 672 73 GLN CB C 26.67 . 1 673 73 GLN HG2 H 2.75 . 1 674 73 GLN HG3 H 2.59 . 1 675 73 GLN CG C 32.36 . 1 676 74 TRP H H 8.64 . 1 677 74 TRP N N 122.45 . 1 678 74 TRP HA H 4.32 . 1 679 74 TRP CA C 61.12 . 1 680 74 TRP HB2 H 3.66 . 1 681 74 TRP HB3 H 3.49 . 1 682 74 TRP CB C 27.44 . 1 683 75 ARG H H 9.1 . 1 684 75 ARG N N 119.45 . 1 685 75 ARG HA H 3.33 . 1 686 75 ARG CA C 59.38 . 1 687 75 ARG HB2 H 2.36 . 1 688 75 ARG HB3 H 2.82 . 1 689 75 ARG CB C 27.44 . 1 690 75 ARG CG C 34.35 . 1 691 76 ALA H H 7.72 . 1 692 76 ALA N N 120.72 . 1 693 76 ALA HA H 4.21 . 1 694 76 ALA CA C 53.43 . 1 695 76 ALA HB H 1.54 . 1 696 76 ALA CB C 16.35 . 1 697 77 ALA H H 8.09 . 1 698 77 ALA N N 120.83 . 1 699 77 ALA HA H 4.18 . 1 700 77 ALA CA C 52.39 . 1 701 77 ALA HB H 1.46 . 1 702 77 ALA CB C 16.71 . 1 703 78 ASN H H 7.12 . 1 704 78 ASN N N 114.01 . 1 705 78 ASN HA H 4.56 . 1 706 78 ASN CA C 51.6 . 1 707 78 ASN HB2 H 2.38 . 1 708 78 ASN HB3 H 1.39 . 1 709 78 ASN CB C 37.39 . 1 710 79 GLY H H 7.65 . 1 711 79 GLY N N 108.69 . 1 712 79 GLY HA2 H 3.9 . 1 713 79 GLY HA3 H 3.9 . 1 714 79 GLY CA C 45.37 . 1 715 80 LYS H H 8.11 . 1 716 80 LYS N N 118.52 . 1 717 80 LYS HA H 4.59 . 1 718 80 LYS CA C 52.76 . 1 719 80 LYS HB2 H 2.18 . 1 720 80 LYS HB3 H 2.03 . 1 721 80 LYS CB C 32.29 . 1 722 80 LYS HG2 H 1.34 . 1 723 80 LYS HG3 H 1.17 . 1 724 80 LYS CG C 23.58 . 1 725 80 LYS HD2 H 1.7 . 1 726 80 LYS HD3 H 1.46 . 1 727 80 LYS CD C 27.55 . 1 728 80 LYS HE2 H 3.22 . 1 729 80 LYS HE3 H 3.22 . 1 730 80 LYS CE C 40.59 . 1 731 81 SER H H 8.7 . 1 732 81 SER N N 118.29 . 1 733 81 SER HA H 4.15 . 1 734 81 SER CA C 57.45 . 1 735 81 SER HB2 H 3.99 . 1 736 81 SER HB3 H 4.01 . 1 737 81 SER CB C 62.41 . 1 738 82 GLY H H 8.37 . 1 739 82 GLY N N 109.62 . 1 740 82 GLY HA2 H 4.26 . 1 741 82 GLY HA3 H 3.61 . 1 742 82 GLY CA C 41.13 . 1 743 83 PHE H H 7.83 . 1 744 83 PHE N N 116.44 . 1 745 83 PHE HA H 4.73 . 1 746 83 PHE CA C 57.07 . 1 747 83 PHE HB2 H 3.72 . 1 748 83 PHE HB3 H 12.72 . 1 749 83 PHE CB C 38.29 . 1 750 83 PHE HD1 H 7.47 . 1 751 83 PHE HD2 H 7.47 . 1 752 83 PHE HE1 H 6.66 . 1 753 83 PHE HE2 H 6.66 . 1 754 84 LYS H H 8.65 . 1 755 84 LYS N N 124.19 . 1 756 84 LYS HA H 4.25 . 1 757 84 LYS CA C 55.53 . 1 758 84 LYS HB2 H 1.99 . 1 759 84 LYS HB3 H 1.53 . 1 760 84 LYS CB C 31.13 . 1 761 84 LYS HG2 H 1.53 . 1 762 84 LYS HG3 H 1.5 . 1 763 84 LYS CG C 22.87 . 1 764 84 LYS HD2 H 1.76 . 1 765 84 LYS HD3 H 1.76 . 1 766 84 LYS CD C 28.15 . 1 767 84 LYS HE2 H 3.04 . 1 768 84 LYS HE3 H 3.04 . 1 769 84 LYS CE C 40.42 . 1 770 85 GLN H H 8.78 . 1 771 85 GLN N N 126.04 . 1 772 85 GLN HA H 4.37 . 1 773 85 GLN CA C 54.83 . 1 774 85 GLN HB2 H 2.25 . 1 775 85 GLN HB3 H 2.14 . 1 776 85 GLN CB C 28.38 . 1 777 85 GLN HG2 H 2.56 . 1 778 85 GLN HG3 H 2.56 . 1 779 85 GLN CG C 32.36 . 1 780 86 GLY H H 8.14 . 1 781 86 GLY N N 117.25 . 1 782 86 GLY HA2 H 3.89 . 1 783 86 GLY HA3 H 3.89 . 1 784 86 GLY CA C 44.45 . 1 stop_ save_ ############################## # assigned chemical shifts # ############################## ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_for_major_conformer_of_E9_DNase _Saveframe_category assigned_chemical_shifts _Details ; Assignments refer to the major conformational species of E9 DNase when bound to its inhibitor, Im9. ; loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_set_one _Mol_system_component_name 'E9 DNase' loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 GLU HA H 4.37 . 1 2 2 GLU HB2 H 1.97 . 1 3 2 GLU C C 175.96 . 1 4 2 GLU CA C 55.06 . 1 5 2 GLU CB C 29.36 . 1 6 3 SER H H 8.65 . 1 7 3 SER HA H 4.41 . 1 8 3 SER HB2 H 3.86 . 1 9 3 SER C C 175.50 . 1 10 3 SER CA C 56.95 . 1 11 3 SER CB C 62.24 . 1 12 3 SER N N 118.5 . 1 13 4 LYS H H 8.66 . 1 14 4 LYS HA H 4.13 . 1 15 4 LYS HB2 H 1.81 . 1 16 4 LYS HB3 H 1.68 . 1 17 4 LYS C C 177.17 . 1 18 4 LYS CA C 56.70 . 1 19 4 LYS CB C 31.73 . 1 20 4 LYS N N 124.1 . 1 21 5 ARG H H 8.20 . 1 22 5 ARG HA H 4.06 . 1 23 5 ARG HB2 H 1.72 . 1 24 5 ARG C C 175.31 . 1 25 5 ARG CA C 56.05 . 1 26 5 ARG CB C 29.74 . 1 27 5 ARG N N 118.8 . 1 28 6 ASN H H 8.03 . 1 29 6 ASN HA H 4.93 . 1 30 6 ASN HB2 H 3.06 . 1 31 6 ASN HB3 H 2.77 . 1 32 6 ASN HD21 H 7.01 . 1 33 6 ASN HD22 H 7.69 . 1 34 6 ASN C C 173.65 . 1 35 6 ASN CA C 51.24 . 1 36 6 ASN CB C 37.90 . 1 37 6 ASN CG C 176.98 . 1 38 6 ASN N N 117.8 . 1 39 6 ASN ND2 N 113.4 . 1 40 7 LYS H H 7.71 . 1 41 7 LYS CA C 52.16 . 1 42 7 LYS N N 121.4 . 1 43 8 PRO HA H 4.93 . 1 44 8 PRO HB2 H 2.35 . 1 45 8 PRO HB3 H 1.87 . 1 46 8 PRO C C 176.77 . 1 47 8 PRO CA C 61.48 . 1 48 8 PRO CB C 32.46 . 1 49 9 GLY H H 8.30 . 1 50 9 GLY HA2 H 4.13 . 1 51 9 GLY HA3 H 3.79 . 1 52 9 GLY C C 170.52 . 1 53 9 GLY CA C 44.28 . 1 54 9 GLY N N 109.0 . 1 55 10 LYS H H 8.11 . 1 56 10 LYS HA H 5.07 . 1 57 10 LYS HB2 H 1.49 . 1 58 10 LYS C C 175.62 . 1 59 10 LYS CA C 52.75 . 1 60 10 LYS CB C 34.07 . 1 61 10 LYS N N 119.4 . 1 62 11 ALA H H 8.31 . 1 63 11 ALA HA H 5.09 . 1 64 11 ALA HB H 1.75 . 1 65 11 ALA C C 177.73 . 1 66 11 ALA CA C 50.92 . 1 67 11 ALA CB C 17.81 . 1 68 11 ALA N N 125.6 . 1 69 12 THR H H 8.41 . 1 70 12 THR HA H 4.69 . 1 71 12 THR HB H 4.30 . 1 72 12 THR C C 172.54 . 1 73 12 THR CA C 58.61 . 1 74 12 THR CB C 70.86 . 1 75 12 THR N N 114.9 . 1 76 13 GLY H H 8.62 . 1 77 13 GLY HA2 H 4.47 . 1 78 13 GLY HA3 H 3.84 . 1 79 13 GLY C C 173.30 . 1 80 13 GLY CA C 43.11 . 1 81 13 GLY N N 108.6 . 1 82 14 LYS H H 9.32 . 1 83 14 LYS HA H 4.10 . 1 84 14 LYS HB2 H 1.89 . 1 85 14 LYS C C 178.63 . 1 86 14 LYS CA C 56.40 . 1 87 14 LYS CB C 33.95 . 1 88 14 LYS N N 119.6 . 1 89 15 GLY H H 9.05 . 1 90 15 GLY HA2 H 3.84 . 1 91 15 GLY HA3 H 3.61 . 1 92 15 GLY C C 173.54 . 1 93 15 GLY CA C 43.54 . 1 94 15 GLY N N 106.7 . 1 95 16 LYS H H 8.14 . 1 96 16 LYS CA C 51.37 . 1 97 16 LYS N N 117.3 . 1 98 17 PRO HA H 4.66 . 1 99 17 PRO HB2 H 2.25 . 2 100 17 PRO C C 176.92 . 1 101 17 PRO CA C 61.47 . 1 102 17 PRO CB C 30.06 . 1 103 18 VAL H H 8.59 . 1 104 18 VAL HA H 4.70 . 1 105 18 VAL HB H 2.46 . 1 106 18 VAL C C 175.71 . 1 107 18 VAL CA C 57.94 . 1 108 18 VAL N N 118.2 . 1 109 19 GLY H H 8.40 . 1 110 19 GLY HA2 H 4.52 . 1 111 19 GLY HA3 H 3.85 . 1 112 19 GLY C C 174.21 . 1 113 19 GLY CA C 42.32 . 1 114 19 GLY N N 108.9 . 1 115 20 ASP H H 8.32 . 1 116 20 ASP HA H 4.46 . 1 117 20 ASP HB2 H 2.89 . 1 118 20 ASP HB3 H 2.77 . 1 119 20 ASP C C 178.03 . 1 120 20 ASP CA C 54.98 . 1 121 20 ASP CB C 40.19 . 1 122 20 ASP N N 116.0 . 1 123 21 LYS H H 8.43 . 1 124 21 LYS HA H 4.64 . 1 125 21 LYS HB2 H 1.66 . 1 126 21 LYS HB3 H 1.66 . 1 127 21 LYS C C 178.38 . 1 128 21 LYS CA C 54.61 . 1 129 21 LYS CB C 29.69 . 1 130 21 LYS N N 121.6 . 1 131 22 TRP H H 7.71 . 1 132 22 TRP HA H 4.35 . 1 133 22 TRP C C 176.87 . 1 134 22 TRP CA C 59.14 . 1 135 22 TRP N N 121.8 . 1 136 23 LEU H H 7.55 . 1 137 23 LEU HA H 3.34 . 1 138 23 LEU C C 180.50 . 1 139 23 LEU CA C 55.25 . 1 140 23 LEU CB C 37.88 . 1 141 23 LEU N N 119.1 . 1 142 24 ASP H H 8.29 . 1 143 24 ASP HA H 4.29 . 1 144 24 ASP HB2 H 2.91 . 1 145 24 ASP HB3 H 2.63 . 1 146 24 ASP CA C 56.16 . 1 147 24 ASP CB C 38.75 . 1 148 24 ASP N N 123.4 . 1 149 25 ASP H H 7.56 . 1 150 25 ASP HA H 4.37 . 1 151 25 ASP C C 177.22 . 1 152 25 ASP CA C 55.01 . 1 153 25 ASP CB C 38.64 . 1 154 25 ASP N N 119.8 . 1 155 26 ALA H H 7.53 . 1 156 26 ALA HA H 4.60 . 1 157 26 ALA HB H 1.48 . 1 158 26 ALA C C 176.97 . 1 159 26 ALA CA C 52.73 . 1 160 26 ALA N N 120.0 . 1 161 27 GLY H H 7.38 . 1 162 27 GLY HA2 H 4.51 . 1 163 27 GLY HA3 H 3.62 . 1 164 27 GLY C C 173.14 . 1 165 27 GLY CA C 43.14 . 1 166 27 GLY N N 101.9 . 1 167 28 LYS H H 7.60 . 1 168 28 LYS HA H 4.62 . 1 169 28 LYS HB2 H 1.76 . 1 170 28 LYS HB3 H 1.76 . 1 171 28 LYS C C 173.66 . 1 172 28 LYS CA C 53.15 . 1 173 28 LYS CB C 35.24 . 1 174 28 LYS N N 119.8 . 1 175 29 ASP H H 8.91 . 1 176 29 ASP HA H 4.16 . 1 177 29 ASP HB2 H 2.85 . 1 178 29 ASP HB3 H 2.85 . 1 179 29 ASP C C 176.12 . 1 180 29 ASP CA C 55.13 . 1 181 29 ASP CB C 38.98 . 1 182 29 ASP N N 119.3 . 1 183 30 SER H H 8.30 . 1 184 30 SER HA H 4.53 . 1 185 30 SER HB2 H 3.91 . 1 186 30 SER C C 174.06 . 1 187 30 SER CA C 56.80 . 1 188 30 SER CB C 62.33 . 1 189 30 SER N N 117.6 . 1 190 31 GLY H H 8.39 . 1 191 31 GLY HA2 H 4.33 . 1 192 31 GLY HA3 H 4.33 . 1 193 31 GLY C C 173.85 . 1 194 31 GLY CA C 43.00 . 1 195 31 GLY N N 108.3 . 1 196 32 ALA H H 9.36 . 1 197 32 ALA CA C 47.63 . 1 198 32 ALA N N 123.9 . 1 199 33 PRO HA H 4.63 . 1 200 33 PRO HB2 H 2.26 . 1 201 33 PRO HB3 H 1.90 . 1 202 34 ILE H H 8.61 . 1 203 34 ILE N N 118.6 . 1 204 35 PRO HA H 4.64 . 1 205 35 PRO C C 177.47 . 1 206 35 PRO CA C 60.48 . 1 207 35 PRO CB C 31.8 . 1 208 36 ASP H H 8.58 . 1 209 36 ASP HA H 4.39 . 1 210 36 ASP HB2 H 2.73 . 1 211 36 ASP HB3 H 2.11 . 1 212 36 ASP C C 178.14 . 1 213 36 ASP CA C 55.06 . 1 214 36 ASP CB C 37.07 . 1 215 36 ASP N N 130.0 . 1 216 37 ARG H H 8.24 . 1 217 37 ARG HA H 4.01 . 1 218 37 ARG C C 178.63 . 1 219 37 ARG CA C 57.62 . 1 220 37 ARG CB C 30.43 . 1 221 37 ARG N N 118.6 . 1 222 38 ILE H H 6.94 . 1 223 38 ILE HA H 3.64 . 1 224 38 ILE HB H 1.93 . 1 225 38 ILE C C 177.32 . 1 226 38 ILE CA C 60.60 . 1 227 38 ILE CB C 34.17 . 1 228 38 ILE N N 116.3 . 1 229 39 ALA H H 8.08 . 1 230 39 ALA HA H 3.92 . 1 231 39 ALA HB H 1.09 . 1 232 39 ALA C C 179.24 . 1 233 39 ALA CA C 53.82 . 1 234 39 ALA CB C 15.12 . 1 235 39 ALA N N 124.8 . 1 236 40 ASP H H 8.30 . 1 237 40 ASP HA H 4.25 . 1 238 40 ASP HB2 H 2.59 . 1 239 40 ASP HB3 H 2.59 . 1 240 40 ASP C C 178.23 . 1 241 40 ASP CA C 55.63 . 1 242 40 ASP CB C 39.35 . 1 243 40 ASP N N 115.0 . 1 244 41 LYS H H 7.11 . 1 245 41 LYS HA H 4.14 . 1 246 41 LYS HB2 H 1.91 . 9 247 41 LYS C C 177.72 . 1 248 41 LYS CA C 55.67 . 1 249 41 LYS CB C 31.95 . 1 250 41 LYS N N 117.2 . 1 251 42 LEU H H 7.50 . 1 252 42 LEU HA H 4.40 . 1 253 42 LEU HB2 H 1.61 . 1 254 42 LEU HB3 H 1.61 . 1 255 42 LEU C C 176.02 . 1 256 42 LEU CA C 53.70 . 1 257 42 LEU CB C 41.72 . 1 258 42 LEU N N 117.2 . 1 259 43 ARG H H 7.93 . 1 260 43 ARG HA H 3.48 . 1 261 43 ARG C C 176.37 . 1 262 43 ARG CA C 57.95 . 1 263 43 ARG CB C 27.91 . 1 264 43 ARG N N 119.7 . 1 265 44 ASP H H 9.08 . 1 266 44 ASP HA H 4.18 . 1 267 44 ASP HB2 H 3.12 . 1 268 44 ASP HB3 H 2.83 . 1 269 44 ASP C C 174.75 . 1 270 44 ASP CA C 55.90 . 1 271 44 ASP CB C 38.36 . 1 272 44 ASP N N 118.7 . 1 273 45 LYS H H 8.08 . 1 274 45 LYS HA H 4.17 . 1 275 45 LYS HB2 H 1.99 . 1 276 45 LYS HB3 H 1.36 . 1 277 45 LYS C C 174.41 . 1 278 45 LYS CA C 55.13 . 1 279 45 LYS CB C 31.73 . 1 280 45 LYS N N 121.0 . 1 281 46 GLU H H 7.95 . 1 282 46 GLU HA H 4.51 . 1 283 46 GLU HB2 H 1.75 . 1 284 46 GLU HB3 H 1.61 . 1 285 46 GLU C C 175.21 . 1 286 46 GLU CA C 53.66 . 1 287 46 GLU CB C 30.43 . 1 288 46 GLU N N 120.2 . 1 289 47 PHE H H 8.59 . 1 290 47 PHE HA H 4.68 . 1 291 47 PHE HB2 H 3.22 . 1 292 47 PHE HB3 H 2.26 . 1 293 47 PHE C C 175.17 . 1 294 47 PHE CA C 56.08 . 1 295 47 PHE CB C 42.41 . 1 296 47 PHE N N 122.5 . 1 297 48 LYS H H 9.52 . 1 298 48 LYS HA H 4.06 . 1 299 48 LYS HB2 H 1.91 . 1 300 48 LYS HB3 H 1.91 . 1 301 48 LYS C C 174.96 . 1 302 48 LYS CA C 56.44 . 1 303 48 LYS CB C 32.02 . 1 304 48 LYS N N 120.1 . 1 305 49 SER H H 7.69 . 1 306 49 SER HA H 4.55 . 1 307 49 SER HB2 H 4.05 . 1 308 49 SER C C 175.56 . 1 309 49 SER CA C 56.41 . 1 310 49 SER CB C 64.45 . 1 311 49 SER N N 108.9 . 1 312 50 PHE H H 9.30 . 1 313 50 PHE HA H 4.43 . 1 314 50 PHE HB2 H 3.06 . 1 315 50 PHE C C 176.93 . 1 316 50 PHE CA C 60.97 . 1 317 50 PHE CB C 37.98 . 1 318 50 PHE N N 122.5 . 1 319 51 ASP H H 8.36 . 1 320 51 ASP HA H 4.43 . 1 321 51 ASP HB2 H 2.69 . 1 322 51 ASP C C 178.18 . 1 323 51 ASP CA C 56.43 . 1 324 51 ASP CB C 39.58 . 1 325 51 ASP N N 118.3 . 1 326 52 ASP H H 7.85 . 1 327 52 ASP HA H 4.53 . 1 328 52 ASP HB2 H 3.11 . 1 329 52 ASP C C 178.28 . 1 330 52 ASP CA C 56.16 . 1 331 52 ASP CB C 40.88 . 1 332 52 ASP N N 121.0 . 1 333 53 PHE H H 7.52 . 1 334 53 PHE HA H 3.28 . 1 335 53 PHE C C 174.36 . 1 336 53 PHE CA C 59.58 . 1 337 53 PHE CB C 37.52 . 1 338 53 PHE N N 122.9 . 1 339 54 ARG H H 8.27 . 1 340 54 ARG HA H 3.03 . 1 341 54 ARG HB2 H 1.97 . 1 342 54 ARG HB3 H 1.53 . 1 343 54 ARG C C 175.97 . 1 344 54 ARG CA C 58.15 . 1 345 54 ARG CB C 29.07 . 1 346 54 ARG N N 120.2 . 1 347 55 LYS H H 7.35 . 1 348 55 LYS HA H 4.61 . 1 349 55 LYS HB2 H 1.99 . 1 350 55 LYS C C 177.83 . 1 351 55 LYS CA C 57.34 . 1 352 55 LYS CB C 32.57 . 1 353 55 LYS N N 116.4 . 1 354 56 ALA H H 7.16 . 1 355 56 ALA HA H 4.14 . 1 356 56 ALA HB H 1.48 . 1 357 56 ALA C C 179.79 . 1 358 56 ALA CA C 53.39 . 1 359 56 ALA CB C 17.62 . 1 360 56 ALA N N 120.5 . 1 361 57 VAL H H 7.64 . 1 362 57 VAL HA H 2.80 . 1 363 57 VAL HB H 1.37 . 1 364 57 VAL C C 177.48 . 1 365 57 VAL CA C 65.32 . 1 366 57 VAL CB C 29.44 . 1 367 57 VAL N N 118.5 . 1 368 58 TRP H H 7.40 . 1 369 58 TRP HA H 4.73 . 1 370 58 TRP C C 178.44 . 1 371 58 TRP CA C 58.30 . 1 372 58 TRP CB C 27.84 . 1 373 58 TRP N N 118.3 . 1 374 59 GLU H H 8.70 . 1 375 59 GLU HA H 4.13 . 1 376 59 GLU C C 181.10 . 1 377 59 GLU CA C 58.38 . 1 378 59 GLU CB C 28.46 . 1 379 59 GLU N N 119.4 . 1 380 60 GLU H H 8.32 . 1 381 60 GLU HA H 4.05 . 1 382 60 GLU HB2 H 2.03 . 1 383 60 GLU C C 180.49 . 1 384 60 GLU CA C 57.48 . 1 385 60 GLU N N 119.2 . 1 386 61 VAL H H 8.63 . 1 387 61 VAL HA H 3.42 . 1 388 61 VAL C C 177.98 . 1 389 61 VAL CA C 66.15 . 1 390 61 VAL CB C 30.70 . 1 391 61 VAL N N 124.1 . 1 392 62 SER H H 8.18 . 1 393 62 SER HB2 H 3.94 . 1 394 62 SER HB3 H 3.94 . 1 395 62 SER C C 174.56 . 1 396 62 SER CA C 60.01 . 1 397 62 SER CB C 62.46 . 1 398 62 SER N N 113.8 . 1 399 63 LYS H H 6.99 . 1 400 63 LYS HA H 4.20 . 1 401 63 LYS HB2 H 2.06 . 1 402 63 LYS HB3 H 1.66 . 1 403 63 LYS C C 175.01 . 1 404 63 LYS CA C 55.09 . 1 405 63 LYS CB C 32.91 . 1 406 63 LYS N N 119.4 . 1 407 64 ASP H H 7.68 . 1 408 64 ASP CA C 49.57 . 1 409 64 ASP N N 123.6 . 1 410 65 PRO HA H 4.22 . 1 411 65 PRO HB2 H 2.33 . 1 412 65 PRO HB3 H 2.01 . 1 413 65 PRO C C 178.18 . 1 414 65 PRO CA C 63.59 . 1 415 65 PRO CB C 31.31 . 1 416 66 GLU H H 7.82 . 1 417 66 GLU HA H 4.29 . 1 418 66 GLU HB2 H 1.94 . 1 419 66 GLU HB3 H 1.94 . 1 420 66 GLU C C 178.39 . 1 421 66 GLU CA C 57.17 . 1 422 66 GLU CB C 28.86 . 1 423 66 GLU N N 115.9 . 1 424 67 LEU H H 8.38 . 1 425 67 LEU HA H 4.35 . 1 426 67 LEU HB2 H 1.44 . 1 427 67 LEU HB3 H 1.44 . 1 428 67 LEU C C 179.29 . 1 429 67 LEU CA C 55.12 . 1 430 67 LEU CB C 41.31 . 1 431 67 LEU N N 116.8 . 1 432 68 SER H H 8.00 . 1 433 68 SER HA H 4.50 . 1 434 68 SER HB2 H 4.05 . 1 435 68 SER HB3 H 4.05 . 1 436 68 SER C C 175.20 . 1 437 68 SER CA C 56.87 . 1 438 68 SER CB C 63.13 . 1 439 68 SER N N 110.4 . 1 440 69 LYS H H 7.20 . 1 441 69 LYS HA H 4.03 . 1 442 69 LYS HB2 H 2.33 . 1 443 69 LYS HB3 H 1.93 . 1 444 69 LYS C C 176.93 . 1 445 69 LYS CA C 58.50 . 1 446 69 LYS CB C 32.23 . 1 447 69 LYS N N 123.7 . 1 448 70 ASN H H 8.75 . 1 449 70 ASN HA H 4.90 . 1 450 70 ASN HB2 H 3.04 . 1 451 70 ASN HB3 H 2.59 . 1 452 70 ASN C C 175.32 . 1 453 70 ASN CA C 52.19 . 1 454 70 ASN CB C 38.03 . 1 455 70 ASN N N 113.8 . 1 456 71 LEU H H 7.49 . 1 457 71 LEU HA H 4.44 . 1 458 71 LEU C C 175.06 . 1 459 71 LEU CA C 52.31 . 1 460 71 LEU CB C 41.83 . 1 461 71 LEU N N 120.8 . 1 462 72 ASN H H 9.02 . 1 463 72 ASN CA C 50.17 . 1 464 72 ASN N N 125.9 . 1 465 73 PRO HA H 4.07 . 1 466 73 PRO HB2 H 2.32 . 9 467 73 PRO C C 178.78 . 1 468 73 PRO CA C 65.35 . 1 469 73 PRO CB C 30.14 . 1 470 74 SER H H 6.97 . 1 471 74 SER HA H 4.90 . 1 472 74 SER HB2 H 3.49 . 1 473 74 SER C C 177.33 . 1 474 74 SER CA C 59.85 . 1 475 74 SER CB C 61.90 . 1 476 74 SER N N 113.0 . 1 477 75 ASN H H 8.33 . 1 478 75 ASN HA H 5.35 . 1 479 75 ASN HB2 H 3.31 . 1 480 75 ASN HB3 H 2.63 . 1 481 75 ASN C C 178.94 . 1 482 75 ASN CA C 51.99 . 1 483 75 ASN CB C 37.78 . 1 484 75 ASN N N 126.7 . 1 485 76 LYS H H 9.14 . 1 486 76 LYS HA H 4.00 . 1 487 76 LYS HB2 H 1.91 . 1 488 76 LYS HB3 H 1.91 . 1 489 76 LYS C C 179.74 . 1 490 76 LYS CA C 58.90 . 1 491 76 LYS CB C 31.05 . 1 492 76 LYS N N 120.8 . 1 493 77 SER H H 8.39 . 1 494 77 SER C C 175.92 . 1 495 77 SER CA C 61.14 . 1 496 77 SER N N 118.1 . 1 497 78 SER H H 7.21 . 1 498 78 SER HA H 4.23 . 1 499 78 SER HB2 H 3.92 . 1 500 78 SER C C 177.38 . 1 501 78 SER CA C 61.31 . 1 502 78 SER N N 115.9 . 1 503 79 VAL H H 7.86 . 1 504 79 VAL HA H 4.87 . 1 505 79 VAL C C 179.74 . 1 506 79 VAL CA C 62.94 . 1 507 79 VAL CB C 28.98 . 1 508 79 VAL N N 112.6 . 1 509 80 SER H H 8.08 . 1 510 80 SER HA H 4.43 . 1 511 80 SER HB2 H 3.97 . 1 512 80 SER HB3 H 3.97 . 1 513 80 SER C C 175.72 . 1 514 80 SER CA C 60.09 . 1 515 80 SER CB C 61.85 . 1 516 80 SER N N 117.3 . 1 517 81 LYS H H 7.15 . 1 518 81 LYS HA H 4.26 . 1 519 81 LYS HB2 H 1.91 . 1 520 81 LYS HB3 H 1.66 . 1 521 81 LYS C C 176.11 . 1 522 81 LYS CA C 53.98 . 1 523 81 LYS CB C 29.99 . 1 524 81 LYS N N 119.7 . 1 525 82 GLY H H 8.25 . 1 526 82 GLY HA2 H 4.24 . 1 527 82 GLY HA3 H 3.74 . 1 528 82 GLY C C 173.09 . 1 529 82 GLY CA C 44.54 . 1 530 82 GLY N N 107.8 . 1 531 83 TYR H H 7.35 . 1 532 83 TYR HA H 4.86 . 1 533 83 TYR C C 172.85 . 1 534 83 TYR CA C 50.84 . 1 535 83 TYR CB C 34.44 . 1 536 83 TYR N N 120.5 . 1 537 84 SER H H 7.81 . 1 538 84 SER CA C 54.14 . 1 539 84 SER N N 114.4 . 1 540 85 PRO HA H 4.34 . 1 541 85 PRO C C 176.37 . 1 542 85 PRO CA C 60.05 . 1 543 86 PHE H H 9.18 . 1 544 86 PHE HA H 4.15 . 1 545 86 PHE C C 178.28 . 1 546 86 PHE CA C 57.35 . 1 547 86 PHE CB C 39.20 . 1 548 86 PHE N N 120.0 . 1 549 87 THR H H 8.48 . 1 550 87 THR CA C 58.61 . 1 551 87 THR N N 114.7 . 1 552 88 PRO HA H 4.00 . 1 553 88 PRO C C 178.28 . 1 554 88 PRO CA C 61.71 . 1 555 89 LYS H H 10.99 . 1 556 89 LYS HA H 3.62 . 1 557 89 LYS HB2 H 1.80 . 1 558 89 LYS C C 178.18 . 1 559 89 LYS CA C 58.58 . 1 560 89 LYS CB C 30.44 . 1 561 89 LYS N N 133.1 . 1 562 90 ASN H H 8.83 . 1 563 90 ASN HA H 4.35 . 1 564 90 ASN HB2 H 3.05 . 1 565 90 ASN HB3 H 2.74 . 1 566 90 ASN C C 175.97 . 1 567 90 ASN CA C 53.07 . 1 568 90 ASN CB C 35.71 . 1 569 90 ASN N N 115.3 . 1 570 91 GLN H H 7.84 . 1 571 91 GLN HA H 4.24 . 1 572 91 GLN C C 173.96 . 1 573 91 GLN CA C 53.05 . 1 574 91 GLN CB C 28.06 . 1 575 91 GLN N N 117.5 . 1 576 92 GLN H H 7.32 . 1 577 92 GLN HA H 4.12 . 1 578 92 GLN HB2 H 1.97 . 1 579 92 GLN C C 176.32 . 1 580 92 GLN CA C 53.87 . 1 581 92 GLN N N 119.1 . 1 582 93 VAL H H 8.17 . 1 583 93 VAL HA H 4.18 . 1 584 93 VAL HB H 1.74 . 1 585 93 VAL C C 176.07 . 1 586 93 VAL CA C 60.49 . 1 587 93 VAL CB C 33.71 . 1 588 93 VAL N N 119.3 . 1 589 94 GLY H H 9.10 . 1 590 94 GLY HA2 H 3.79 . 1 591 94 GLY HA3 H 3.67 . 1 592 94 GLY C C 174.66 . 1 593 94 GLY CA C 45.89 . 1 594 94 GLY N N 119.3 . 1 595 95 GLY H H 8.65 . 1 596 95 GLY HA2 H 4.05 . 1 597 95 GLY HA3 H 3.68 . 1 598 95 GLY C C 174.26 . 1 599 95 GLY CA C 44.55 . 1 600 95 GLY N N 114.1 . 1 601 96 ARG H H 8.16 . 1 602 96 ARG HA H 4.43 . 1 603 96 ARG HB2 H 2.08 . 1 604 96 ARG C C 174.70 . 1 605 96 ARG CA C 54.50 . 1 606 96 ARG CB C 31.36 . 9 607 96 ARG N N 123.3 . 1 608 97 LYS H H 8.57 . 1 609 97 LYS HA H 4.28 . 1 610 97 LYS HB2 H 1.37 . 1 611 97 LYS C C 173.60 . 1 612 97 LYS CA C 54.54 . 1 613 97 LYS CB C 34.94 . 1 614 97 LYS N N 121.2 . 1 615 98 VAL H H 6.78 . 1 616 98 VAL HA H 4.63 . 1 617 98 VAL HB H 1.55 . 1 618 98 VAL C C 176.20 . 1 619 98 VAL CA C 56.56 . 1 620 98 VAL N N 107.3 . 1 621 99 TYR H H 7.64 . 1 622 99 TYR C C 175.00 . 1 623 99 TYR CA C 60.17 . 1 624 99 TYR N N 117.8 . 1 625 100 GLU H H 8.85 . 1 626 100 GLU HA H 4.49 . 1 627 100 GLU C C 174.51 . 1 628 100 GLU CA C 52.99 . 1 629 100 GLU CB C 32.20 . 1 630 100 GLU N N 119.9 . 1 631 101 LEU H H 8.40 . 1 632 101 LEU HA H 5.22 . 1 633 101 LEU HB2 H 1.70 . 1 634 101 LEU C C 175.46 . 1 635 101 LEU CA C 52.49 . 1 636 101 LEU CB C 42.02 . 1 637 101 LEU N N 120.7 . 1 638 102 HIS H H 9.02 . 1 639 102 HIS HA H 5.01 . 1 640 102 HIS C C 173.05 . 1 641 102 HIS CA C 52.51 . 1 642 102 HIS N N 119.3 . 1 643 103 HIS H H 10.00 . 1 644 103 HIS HA H 5.16 . 1 645 103 HIS HB2 H 2.93 . 1 646 103 HIS HB3 H 2.93 . 1 647 103 HIS C C 175.06 . 1 648 103 HIS CA C 55.53 . 1 649 103 HIS CB C 28.22 . 1 650 103 HIS N N 120.3 . 1 651 104 ASP H H 8.21 . 1 652 104 ASP HA H 4.37 . 1 653 104 ASP HB2 H 2.81 . 1 654 104 ASP HB3 H 2.39 . 1 655 104 ASP C C 175.67 . 1 656 104 ASP CA C 55.45 . 1 657 104 ASP CB C 40.74 . 1 658 104 ASP N N 125.5 . 1 659 105 LYS H H 9.49 . 1 660 105 LYS CA C 51.64 . 1 661 105 LYS N N 122.1 . 1 662 106 PRO HA H 4.31 . 1 663 106 PRO HB2 H 2.38 . 1 664 106 PRO HB3 H 1.72 . 1 665 106 PRO C C 178.54 . 1 666 106 PRO CA C 61.40 . 1 667 106 PRO CB C 31.42 . 1 668 107 ILE H H 8.72 . 1 669 107 ILE HA H 3.97 . 1 670 107 ILE HB H 1.62 . 1 671 107 ILE C C 179.29 . 1 672 107 ILE CA C 61.32 . 1 673 107 ILE CB C 36.15 . 1 674 107 ILE N N 125.6 . 1 675 108 SER H H 8.53 . 1 676 108 SER HA H 4.19 . 1 677 108 SER HB2 H 3.91 . 1 678 108 SER HB3 H 3.91 . 1 679 108 SER C C 174.97 . 1 680 108 SER CA C 58.61 . 1 681 108 SER CB C 61.63 . 1 682 108 SER N N 115.7 . 1 683 109 GLN H H 7.47 . 1 684 109 GLN HA H 4.53 . 1 685 109 GLN HB2 H 2.41 . 1 686 109 GLN HB3 H 1.62 . 1 687 109 GLN C C 175.32 . 1 688 109 GLN CA C 53.35 . 1 689 109 GLN CB C 28.22 . 1 690 109 GLN N N 119.8 . 1 691 110 GLY H H 7.84 . 1 692 110 GLY HA2 H 4.26 . 1 693 110 GLY HA3 H 3.65 . 1 694 110 GLY C C 175.22 . 1 695 110 GLY CA C 43.69 . 1 696 110 GLY N N 107.3 . 1 697 111 GLY H H 8.09 . 1 698 111 GLY HA2 H 3.75 . 1 699 111 GLY HA3 H 3.41 . 1 700 111 GLY C C 172.50 . 1 701 111 GLY CA C 43.21 . 1 702 111 GLY N N 109.7 . 1 703 112 GLU H H 8.70 . 1 704 112 GLU HA H 4.38 . 1 705 112 GLU HB2 H 2.03 . 1 706 112 GLU C C 178.03 . 1 707 112 GLU CA C 54.46 . 1 708 112 GLU CB C 29.97 . 1 709 112 GLU N N 122.2 . 1 710 113 VAL H H 8.40 . 1 711 113 VAL HA H 2.89 . 1 712 113 VAL HB H 1.46 . 1 713 113 VAL C C 177.27 . 1 714 113 VAL CA C 63.68 . 1 715 113 VAL CB C 31.42 . 1 716 113 VAL N N 121.6 . 1 717 114 TYR H H 8.55 . 1 718 114 TYR HA H 4.11 . 1 719 114 TYR HB2 H 2.86 . 1 720 114 TYR C C 173.34 . 1 721 114 TYR CA C 54.98 . 1 722 114 TYR CB C 36.30 . 1 723 114 TYR N N 116.1 . 1 724 115 ASP H H 6.12 . 1 725 115 ASP HA H 4.77 . 1 726 115 ASP HB2 H 2.59 . 1 727 115 ASP C C 177.57 . 1 728 115 ASP CA C 50.72 . 1 729 115 ASP N N 116.4 . 1 730 116 MET H H 9.92 . 1 731 116 MET HA H 3.83 . 1 732 116 MET C C 176.78 . 1 733 116 MET CA C 57.75 . 1 734 116 MET CB C 32.38 . 1 735 116 MET N N 126.4 . 1 736 117 ASP H H 8.70 . 1 737 117 ASP HA H 4.92 . 1 738 117 ASP HB2 H 2.89 . 1 739 117 ASP C C 175.51 . 1 740 117 ASP CA C 55.13 . 1 741 117 ASP CB C 38.75 . 1 742 117 ASP N N 118.0 . 1 743 118 ASN H H 8.29 . 1 744 118 ASN HA H 5.19 . 1 745 118 ASN HB2 H 3.07 . 1 746 118 ASN HB3 H 2.65 . 1 747 118 ASN C C 173.75 . 1 748 118 ASN CA C 50.53 . 1 749 118 ASN CB C 40.41 . 1 750 118 ASN N N 119.1 . 1 751 119 ILE H H 6.70 . 1 752 119 ILE HA H 4.76 . 1 753 119 ILE HB H 1.50 . 1 754 119 ILE C C 173.85 . 1 755 119 ILE CA C 58.11 . 1 756 119 ILE CB C 39.48 . 1 757 119 ILE N N 119.6 . 1 758 120 ARG H H 8.92 . 1 759 120 ARG HA H 5.09 . 1 760 120 ARG C C 174.80 . 1 761 120 ARG CA C 50.97 . 1 762 120 ARG N N 125.3 . 1 763 121 VAL H H 9.97 . 1 764 121 VAL HA H 5.16 . 1 765 121 VAL HB H 2.07 . 1 766 121 VAL C C 176.82 . 1 767 121 VAL CA C 59.41 . 1 768 121 VAL CB C 31.36 . 1 769 121 VAL N N 123.7 . 1 770 122 THR H H 9.68 . 1 771 122 THR HA H 6.05 . 1 772 122 THR HB H 4.46 . 1 773 122 THR C C 175.67 . 1 774 122 THR CA C 58.38 . 1 775 122 THR CB C 66.04 . 1 776 122 THR N N 116.5 . 1 777 123 THR H H 7.52 . 1 778 123 THR CA C 58.39 . 1 779 123 THR N N 111.2 . 1 780 124 PRO HA H 4.17 . 1 781 124 PRO C C 177.13 . 1 782 124 PRO CA C 64.55 . 1 783 124 PRO CB C 31.76 . 1 784 125 LYS H H 7.59 . 1 785 125 LYS HA H 3.61 . 1 786 125 LYS C C 177.13 . 1 787 125 LYS CA C 57.73 . 1 788 125 LYS CB C 31.91 . 1 789 125 LYS N N 114.0 . 1 790 126 ARG H H 7.69 . 1 791 126 ARG HA H 4.23 . 1 792 126 ARG C C 177.18 . 1 793 126 ARG CA C 55.49 . 1 794 126 ARG CB C 28.93 . 1 795 126 ARG N N 116.7 . 1 796 127 HIS H H 8.02 . 1 797 127 HIS HA H 3.91 . 1 798 127 HIS HB2 H 3.03 . 9 799 127 HIS C C 177.62 . 1 800 127 HIS CA C 60.64 . 1 801 127 HIS CB C 29.29 . 1 802 127 HIS N N 118.5 . 1 803 128 ILE H H 8.03 . 1 804 128 ILE HA H 3.72 . 1 805 128 ILE HB H 1.94 . 1 806 128 ILE C C 178.38 . 1 807 128 ILE CA C 62.81 . 1 808 128 ILE CB C 36.88 . 1 809 128 ILE N N 118.8 . 1 810 129 ASP H H 8.15 . 1 811 129 ASP HA H 4.44 . 1 812 129 ASP HB2 H 2.75 . 1 813 129 ASP C C 179.08 . 1 814 129 ASP CA C 55.87 . 1 815 129 ASP CB C 39.44 . 1 816 129 ASP N N 121.8 . 1 817 130 ILE H H 8.35 . 1 818 130 ILE HA H 3.67 . 1 819 130 ILE HB H 1.57 . 1 820 130 ILE C C 177.64 . 1 821 130 ILE CA C 63.07 . 1 822 130 ILE CB C 37.34 . 1 823 130 ILE N N 119.9 . 1 824 131 HIS H H 7.45 . 1 825 131 HIS HA H 4.33 . 1 826 131 HIS HB2 H 3.23 . 1 827 131 HIS HB3 H 2.70 . 1 828 131 HIS C C 174.50 . 1 829 131 HIS CA C 55.83 . 1 830 131 HIS CB C 27.85 . 1 831 131 HIS N N 117.2 . 1 832 132 ARG H H 7.74 . 1 833 132 ARG HA H 4.27 . 1 834 132 ARG HB2 H 1.84 . 1 835 132 ARG C C 176.57 . 1 836 132 ARG CA C 55.65 . 1 837 132 ARG CB C 29.41 . 1 838 132 ARG N N 120.9 . 1 839 133 GLY H H 8.24 . 1 840 133 GLY HA2 H 3.91 . 1 841 133 GLY C C 173.15 . 1 842 133 GLY CA C 44.17 . 1 843 133 GLY N N 110.2 . 1 844 134 LYS H H 7.76 . 1 845 134 LYS CA C 55.73 . 1 846 134 LYS N N 126.0 . 1 stop_ save_ save_assigned_chemical_shifts_for_minor_conformer_of_E9_DNase _Saveframe_category assigned_chemical_shifts _Details ; Assignments refer to the minor conformational species of E9 DNase when bound to its inhibitor, Im9. ; loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_set_one _Mol_system_component_name 'E9 DNase' loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 14 LYS C C 178.68 . 1 2 14 LYS CA C 56.40 . 1 3 14 LYS CB C 34.06 . 1 4 15 GLY H H 9.17 . 1 5 15 GLY HA2 H 3.84 . 1 6 15 GLY HA3 H 3.61 . 1 7 15 GLY CA C 43.42 . 1 8 15 GLY N N 106.7 . 1 9 17 PRO HA H 4.67 . 1 10 17 PRO HB2 H 2.31 . 1 11 17 PRO C C 177.27 . 1 12 17 PRO CA C 61.47 . 1 13 17 PRO CB C 29.83 . 1 14 18 VAL H H 8.68 . 1 15 18 VAL HA H 4.68 . 1 16 18 VAL HB H 2.26 . 1 17 18 VAL C C 175.56 . 1 18 18 VAL CA C 58.06 . 1 19 18 VAL CB C 34.09 . 1 20 18 VAL N N 118.2 . 1 21 19 GLY H H 8.39 . 1 22 19 GLY HA2 H 4.48 . 1 23 19 GLY HA3 H 3.81 . 1 24 19 GLY C C 174.30 . 1 25 19 GLY CA C 42.90 . 1 26 19 GLY N N 110.5 . 1 27 20 ASP H H 8.38 . 1 28 20 ASP HA H 4.41 . 1 29 20 ASP HB2 H 2.73 . 1 30 20 ASP C C 177.03 . 1 31 20 ASP CA C 54.33 . 1 32 20 ASP CB C 39.84 . 1 33 20 ASP N N 119.1 . 1 34 21 LYS H H 8.33 . 1 35 21 LYS HA H 4.62 . 1 36 21 LYS HB2 H 1.70 . 1 37 21 LYS C C 175.67 . 1 38 21 LYS CA C 53.78 . 1 39 21 LYS CB C 30.12 . 1 40 21 LYS N N 119.9 . 1 41 22 TRP H H 7.55 . 1 42 22 TRP HA H 4.41 . 1 43 22 TRP C C 176.32 . 1 44 22 TRP CA C 59.34 . 1 45 22 TRP N N 122.1 . 1 46 23 LEU H H 8.41 . 1 47 23 LEU HA H 3.23 . 1 48 23 LEU C C 180.34 . 1 49 23 LEU CA C 55.26 . 1 50 23 LEU CB C 38.34 . 1 51 23 LEU N N 113.2 . 1 52 24 ASP H H 8.05 . 1 53 24 ASP HA H 4.35 . 1 54 24 ASP HB2 H 2.90 . 1 55 24 ASP HB3 H 2.63 . 1 56 24 ASP CA C 56.32 . 1 57 24 ASP CB C 39.18 . 1 58 24 ASP N N 123.6 . 1 59 25 ASP H H 7.92 . 1 60 25 ASP HA H 4.37 . 1 61 25 ASP C C 177.37 . 1 62 25 ASP CA C 55.17 . 1 63 25 ASP CB C 38.34 . 1 64 25 ASP N N 120.1 . 1 65 26 ALA H H 7.43 . 1 66 26 ALA HA H 4.47 . 1 67 26 ALA HB H 1.37 . 1 68 26 ALA C C 176.93 . 1 69 26 ALA CA C 52.55 . 1 70 26 ALA N N 120.2 . 1 71 27 GLY H H 7.44 . 1 72 27 GLY HA2 H 4.47 . 1 73 27 GLY HA3 H 3.62 . 1 74 27 GLY C C 173.17 . 1 75 27 GLY CA C 43.14 . 1 76 27 GLY N N 102.1 . 1 77 28 LYS H H 7.54 . 1 78 28 LYS HA H 4.62 . 1 79 28 LYS HB2 H 1.76 . 1 80 28 LYS C C 173.66 . 1 81 28 LYS CA C 53.15 . 1 82 28 LYS CB C 35.24 . 1 83 28 LYS N N 119.8 . 1 84 29 ASP H H 8.91 . 1 85 29 ASP HA H 4.08 . 1 86 29 ASP HB2 H 2.82 . 1 87 29 ASP HB3 H 2.82 . 1 88 29 ASP C C 176.06 . 1 89 29 ASP CA C 55.13 . 1 90 29 ASP CB C 38.98 . 1 91 29 ASP N N 119.3 . 1 92 30 SER H H 8.22 . 1 93 30 SER CA C 56.80 . 1 94 30 SER N N 117.4 . 1 95 31 GLY H H 8.39 . 1 96 31 GLY HA2 H 4.33 . 1 97 31 GLY HA3 H 4.33 . 1 98 31 GLY C C 173.29 . 1 99 31 GLY CA C 43.00 . 1 100 31 GLY N N 108.3 . 1 101 32 ALA H H 9.37 . 1 102 32 ALA CA C 47.59 . 1 103 32 ALA N N 124.1 . 1 104 36 ASP H H 8.74 . 1 105 36 ASP HA H 4.39 . 1 106 36 ASP HB2 H 2.73 . 1 107 36 ASP HB3 H 2.11 . 1 108 36 ASP C C 178.28 . 1 109 36 ASP CA C 55.06 . 1 110 36 ASP CB C 36.91 . 1 111 36 ASP N N 131.3 . 1 112 37 ARG H H 8.57 . 1 113 37 ARG HA H 4.04 . 1 114 37 ARG C C 178.44 . 1 115 37 ARG CA C 57.18 . 1 116 37 ARG CB C 30.35 . 1 117 37 ARG N N 118.6 . 1 118 38 ILE H H 6.91 . 1 119 38 ILE HA H 3.68 . 1 120 38 ILE C C 177.23 . 1 121 38 ILE CA C 60.75 . 1 122 38 ILE N N 116.9 . 1 123 39 ALA H H 8.24 . 1 124 39 ALA HA H 3.92 . 1 125 39 ALA HB H 1.09 . 1 126 39 ALA C C 179.30 . 1 127 39 ALA CA C 53.82 . 1 128 39 ALA N N 124.8 . 1 129 40 ASP H H 8.33 . 1 130 40 ASP CA C 55.71 . 1 131 40 ASP N N 115.4 . 1 132 42 LEU H H 7.41 . 1 133 42 LEU CA C 53.82 . 1 134 42 LEU N N 117.2 . 1 135 59 GLU H H 8.70 . 1 136 59 GLU HA H 4.13 . 1 137 59 GLU HB2 H 2.15 . 1 138 59 GLU HB3 H 1.92 . 1 139 59 GLU C C 181.10 . 1 140 59 GLU CA C 58.71 . 1 141 59 GLU CB C 28.46 . 1 142 59 GLU N N 119.4 . 1 143 60 GLU H H 8.24 . 1 144 60 GLU C C 180.49 . 1 145 60 GLU CA C 57.53 . 1 146 60 GLU N N 119.4 . 1 147 61 VAL H H 8.61 . 1 148 61 VAL N N 124.1 . 1 149 64 ASP H H 7.70 . 1 150 64 ASP CA C 49.57 . 1 151 64 ASP N N 123.6 . 1 152 68 SER HA H 4.23 . 1 153 68 SER C C 175.80 . 1 154 68 SER CB C 63.13 . 1 155 69 LYS H H 7.12 . 1 156 69 LYS HA H 4.09 . 1 157 69 LYS HB2 H 2.12 . 1 158 69 LYS HB3 H 1.92 . 1 159 69 LYS C C 176.78 . 1 160 69 LYS CA C 58.03 . 1 161 69 LYS CB C 31.07 . 1 162 69 LYS N N 122.1 . 1 163 70 ASN H H 8.27 . 1 164 70 ASN HA H 4.86 . 1 165 70 ASN HB2 H 3.13 . 1 166 70 ASN HB3 H 2.75 . 1 167 70 ASN C C 175.06 . 1 168 70 ASN CA C 52.28 . 1 169 70 ASN CB C 38.01 . 1 170 70 ASN N N 114.6 . 1 171 71 LEU H H 7.65 . 1 172 71 LEU CA C 52.27 . 1 173 71 LEU N N 120.9 . 1 174 121 VAL H H 9.86 . 1 175 121 VAL HA H 5.16 . 1 176 121 VAL HB H 2.07 . 1 177 121 VAL CA C 59.06 . 1 178 121 VAL N N 123.4 . 1 179 122 THR H H 9.63 . 1 180 122 THR HA H 6.05 . 1 181 122 THR HB H 4.46 . 1 182 122 THR N N 116.5 . 1 183 133 GLY H H 7.99 . 1 184 133 GLY HA2 H 4.00 . 1 185 133 GLY C C 173.15 . 1 186 133 GLY CA C 44.43 . 1 187 133 GLY N N 109.1 . 1 188 134 LYS H H 7.85 . 1 189 134 LYS CA C 55.17 . 1 190 134 LYS N N 126.0 . 1 stop_ save_
Contact the webmaster for help, if required. Saturday, May 4, 2024 1:30:07 PM GMT (wattos1)