NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
570829 | 2m97 | 19285 | cing | 1-original | 1 | STAR | chemical shift |
# tsChemicalShifts_constraints.STR ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### loop_ _Atom_chem_shift.ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Ambiguity_code 1 1 SER C C 175.068 0.2 1 2 1 SER CA C 58.528 0.2 1 3 1 SER CB C 64.249 0.2 1 4 1 SER H H 8.747 0.010 1 5 1 SER N N 118.618 0.1 1 6 2 GLU C C 178.560 0.2 1 7 2 GLU CA C 59.898 0.2 1 8 2 GLU CB C 29.215 0.2 1 9 2 GLU H H 8.881 0.010 1 10 2 GLU HA H 4.059 0.010 1 11 2 GLU N N 122.304 0.1 1 12 3 GLU C C 179.048 0.2 1 13 3 GLU CA C 59.270 0.2 1 14 3 GLU CB C 29.343 0.2 1 15 3 GLU H H 8.528 0.010 1 16 3 GLU HA H 4.155 0.010 1 17 3 GLU N N 120.033 0.1 1 18 4 GLU C C 179.840 0.2 1 19 4 GLU CA C 58.953 0.2 1 20 4 GLU CB C 29.586 0.2 1 21 4 GLU H H 8.101 0.010 1 22 4 GLU HA H 4.176 0.010 1 23 4 GLU N N 120.958 0.1 1 24 5 LEU C C 179.432 0.2 1 25 5 LEU CA C 57.940 0.2 1 26 5 LEU CB C 41.647 0.2 1 27 5 LEU H H 8.570 0.010 1 28 5 LEU HA H 4.395 0.010 1 29 5 LEU N N 120.900 0.1 1 30 6 SER C C 176.745 0.2 1 31 6 SER CA C 61.992 0.2 1 32 6 SER CB C 62.341 0.2 1 33 6 SER H H 8.604 0.010 1 34 6 SER HA H 4.261 0.010 1 35 6 SER N N 116.354 0.1 1 36 7 GLU C C 178.189 0.2 1 37 7 GLU CA C 58.831 0.2 1 38 7 GLU CB C 28.965 0.2 1 39 7 GLU H H 7.720 0.010 1 40 7 GLU HA H 4.190 0.010 1 41 7 GLU N N 122.072 0.1 1 42 8 CYS C C 175.681 0.2 1 43 8 CYS CA C 62.437 0.2 1 44 8 CYS CB C 26.416 0.2 1 45 8 CYS H H 8.019 0.010 1 46 8 CYS HA H 4.053 0.010 1 47 8 CYS N N 117.904 0.1 1 48 9 PHE C C 175.681 0.2 1 49 9 PHE CA C 62.181 0.2 1 50 9 PHE CB C 39.277 0.2 1 51 9 PHE H H 8.427 0.010 1 52 9 PHE HA H 3.351 0.010 1 53 9 PHE N N 119.590 0.1 1 54 10 ARG C C 178.486 0.2 1 55 10 ARG CA C 58.967 0.2 1 56 10 ARG CB C 29.948 0.2 1 57 10 ARG H H 7.558 0.010 1 58 10 ARG HA H 3.953 0.010 1 59 10 ARG N N 114.910 0.1 1 60 11 ILE C C 178.112 0.2 1 61 11 ILE CA C 63.622 0.2 1 62 11 ILE CB C 37.340 0.2 1 63 11 ILE H H 7.592 0.010 1 64 11 ILE HA H 3.582 0.010 1 65 11 ILE N N 118.349 0.1 1 66 12 PHE C C 176.714 0.2 1 67 12 PHE CA C 58.669 0.2 1 68 12 PHE CB C 39.165 0.2 1 69 12 PHE H H 7.554 0.010 1 70 12 PHE HA H 4.477 0.010 1 71 12 PHE N N 116.960 0.1 1 72 13 ASP C C 176.772 0.2 1 73 13 ASP CA C 52.106 0.2 1 74 13 ASP CB C 37.794 0.2 1 75 13 ASP H H 7.725 0.010 1 76 13 ASP HA H 4.474 0.010 1 77 13 ASP N N 119.667 0.1 1 78 14 LYS C C 178.180 0.2 1 79 14 LYS CA C 59.277 0.2 1 80 14 LYS CB C 32.988 0.2 1 81 14 LYS H H 7.577 0.010 1 82 14 LYS HA H 3.933 0.010 1 83 14 LYS N N 125.111 0.1 1 84 15 ASP C C 177.680 0.2 1 85 15 ASP CA C 52.565 0.2 1 86 15 ASP CB C 39.322 0.2 1 87 15 ASP H H 8.032 0.010 1 88 15 ASP HA H 4.588 0.010 1 89 15 ASP N N 114.010 0.1 1 96 17 ASN C C 176.026 0.2 1 97 17 ASN CA C 52.265 0.2 1 98 17 ASN CB C 37.340 0.2 1 99 17 ASN H H 8.118 0.010 1 100 17 ASN HA H 4.600 0.010 1 101 17 ASN N N 118.569 0.1 1 102 18 GLY C C 172.479 0.2 1 103 18 GLY CA C 45.110 0.2 1 104 18 GLY H H 10.596 0.010 1 105 18 GLY HA2 H 4.103 0.010 2 106 18 GLY HA3 H 3.453 0.010 2 107 18 GLY N N 112.477 0.1 1 108 19 PHE C C 173.646 0.2 1 109 19 PHE CA C 55.516 0.2 1 110 19 PHE CB C 43.196 0.2 1 111 19 PHE H H 7.500 0.010 1 112 19 PHE HA H 5.291 0.010 1 113 19 PHE N N 113.792 0.1 1 114 20 ILE C C 175.764 0.2 1 115 20 ILE CA C 58.933 0.2 1 116 20 ILE CB C 37.846 0.2 1 117 20 ILE H H 9.988 0.010 1 118 20 ILE HA H 5.051 0.010 1 119 20 ILE N N 126.629 0.1 1 120 21 ASP C C 175.686 0.2 1 121 21 ASP CA C 52.214 0.2 1 122 21 ASP CB C 41.907 0.2 1 123 21 ASP H H 9.322 0.010 1 124 21 ASP HA H 5.124 0.010 1 125 21 ASP N N 129.797 0.1 1 126 22 ARG C C 178.803 0.2 1 127 22 ARG CA C 58.193 0.2 1 128 22 ARG CB C 28.264 0.2 1 129 22 ARG H H 8.564 0.010 1 130 22 ARG HA H 3.359 0.010 1 131 22 ARG N N 118.041 0.1 1 132 23 GLU C C 180.100 0.2 1 133 23 GLU CA C 59.392 0.2 1 134 23 GLU CB C 28.950 0.2 1 135 23 GLU H H 8.309 0.010 1 136 23 GLU HA H 4.108 0.010 1 137 23 GLU N N 122.771 0.1 1 138 24 GLU C C 179.466 0.2 1 139 24 GLU CA C 58.237 0.2 1 140 24 GLU CB C 30.455 0.2 1 141 24 GLU H H 9.062 0.010 1 142 24 GLU HA H 4.179 0.010 1 143 24 GLU N N 122.272 0.1 1 144 25 PHE C C 176.876 0.2 1 145 25 PHE CA C 60.766 0.2 1 146 25 PHE CB C 40.514 0.2 1 147 25 PHE H H 8.931 0.010 1 148 25 PHE HA H 4.050 0.010 1 149 25 PHE N N 118.985 0.1 1 150 26 GLY C C 175.475 0.2 1 151 26 GLY CA C 47.163 0.2 1 152 26 GLY H H 7.891 0.010 1 153 26 GLY HA2 H 4.126 0.010 2 154 26 GLY HA3 H 3.652 0.010 2 155 26 GLY N N 103.509 0.1 1 156 27 ASP C C 177.555 0.2 1 157 27 ASP CA C 56.657 0.2 1 158 27 ASP CB C 40.521 0.2 1 159 27 ASP H H 7.492 0.010 1 160 27 ASP HA H 4.545 0.010 1 161 27 ASP N N 119.470 0.1 1 162 28 ILE C C 178.112 0.2 1 163 28 ILE CA C 63.693 0.2 1 164 28 ILE CB C 36.967 0.2 1 165 28 ILE H H 7.290 0.010 1 166 28 ILE HA H 3.222 0.010 1 167 28 ILE N N 119.005 0.1 1 168 29 ILE C C 178.396 0.2 1 169 29 ILE CA C 61.114 0.2 1 170 29 ILE CB C 36.103 0.2 1 171 29 ILE H H 7.217 0.010 1 172 29 ILE HA H 3.792 0.010 1 173 29 ILE N N 118.036 0.1 1 174 30 ARG C C 178.243 0.2 1 175 30 ARG CA C 58.528 0.2 1 176 30 ARG CB C 29.873 0.2 1 177 30 ARG H H 7.748 0.010 1 178 30 ARG HA H 4.165 0.010 1 179 30 ARG N N 120.280 0.1 1 180 31 LEU C C 178.573 0.2 1 181 31 LEU CA C 56.866 0.2 1 182 31 LEU CB C 41.900 0.2 1 183 31 LEU H H 7.614 0.010 1 184 31 LEU HA H 4.211 0.010 1 185 31 LEU N N 119.077 0.1 1 186 32 THR C C 175.796 0.2 1 187 32 THR CA C 62.532 0.2 1 188 32 THR CB C 70.251 0.2 1 189 32 THR H H 7.652 0.010 1 190 32 THR HA H 4.346 0.010 1 191 32 THR N N 108.038 0.1 1 210 36 LEU C C 177.647 0.2 1 211 36 LEU CA C 53.868 0.2 1 212 36 LEU CB C 44.448 0.2 1 213 36 LEU H H 7.790 0.010 1 214 36 LEU HA H 4.764 0.010 1 215 36 LEU N N 124.703 0.1 1 216 37 THR C C 175.339 0.2 1 217 37 THR CA C 60.591 0.2 1 218 37 THR CB C 71.227 0.2 1 219 37 THR H H 9.146 0.010 1 220 37 THR HA H 4.485 0.010 1 221 37 THR N N 114.475 0.1 1 222 38 ASP C C 177.870 0.2 1 223 38 ASP CA C 57.889 0.2 1 224 38 ASP CB C 39.895 0.2 1 225 38 ASP H H 8.857 0.010 1 226 38 ASP HA H 4.255 0.010 1 227 38 ASP N N 120.839 0.1 1 228 39 GLU C C 179.052 0.2 1 229 39 GLU CA C 59.662 0.2 1 230 39 GLU CB C 28.823 0.2 1 231 39 GLU H H 8.389 0.010 1 232 39 GLU HA H 4.120 0.010 1 233 39 GLU N N 118.596 0.1 1 234 40 ASP C C 179.307 0.2 1 235 40 ASP CA C 57.164 0.2 1 236 40 ASP CB C 41.229 0.2 1 237 40 ASP H H 7.768 0.010 1 238 40 ASP HA H 4.460 0.010 1 239 40 ASP N N 121.412 0.1 1 240 41 VAL C C 177.685 0.2 1 241 41 VAL CA C 67.286 0.2 1 242 41 VAL CB C 31.498 0.2 1 243 41 VAL H H 8.215 0.010 1 244 41 VAL HA H 3.605 0.010 1 245 41 VAL N N 121.053 0.1 1 246 42 ASP C C 179.444 0.2 1 247 42 ASP CA C 57.744 0.2 1 248 42 ASP CB C 40.082 0.2 1 249 42 ASP H H 8.527 0.010 1 250 42 ASP HA H 4.213 0.010 1 251 42 ASP N N 120.507 0.1 1 252 43 GLU C C 178.328 0.2 1 253 43 GLU CA C 59.264 0.2 1 254 43 GLU CB C 29.277 0.2 1 255 43 GLU H H 7.758 0.010 1 256 43 GLU HA H 4.119 0.010 1 257 43 GLU N N 121.091 0.1 1 258 44 ILE C C 179.412 0.2 1 259 44 ILE CA C 64.747 0.2 1 260 44 ILE CB C 38.919 0.2 1 261 44 ILE H H 7.934 0.010 1 262 44 ILE HA H 3.957 0.010 1 263 44 ILE N N 120.248 0.1 1 264 45 PHE C C 176.732 0.2 1 265 45 PHE CA C 62.039 0.2 1 266 45 PHE CB C 38.562 0.2 1 267 45 PHE H H 9.019 0.010 1 268 45 PHE HA H 3.126 0.010 1 269 45 PHE N N 124.028 0.1 1 270 46 GLY C C 176.365 0.2 1 271 46 GLY CA C 47.055 0.2 1 272 46 GLY H H 8.219 0.010 1 273 46 GLY HA2 H 3.945 0.010 1 274 46 GLY HA3 H 3.945 0.010 1 275 46 GLY N N 104.229 0.1 1 276 47 ASP C C 178.101 0.2 1 277 47 ASP CA C 56.235 0.2 1 278 47 ASP CB C 40.558 0.2 1 279 47 ASP H H 8.106 0.010 1 280 47 ASP HA H 4.343 0.010 1 281 47 ASP N N 119.686 0.1 1 282 48 SER C C 173.432 0.2 1 283 48 SER CA C 59.878 0.2 1 284 48 SER CB C 63.709 0.2 1 285 48 SER H H 7.567 0.010 1 286 48 SER HA H 4.281 0.010 1 287 48 SER N N 113.923 0.1 1 294 50 THR C C 176.041 0.2 1 295 50 THR CA C 65.351 0.2 1 296 50 THR CB C 68.597 0.2 1 297 50 THR H H 7.841 0.010 1 298 50 THR HA H 3.863 0.010 1 299 50 THR N N 119.204 0.1 1 300 51 ASP C C 175.994 0.2 1 301 51 ASP CA C 52.795 0.2 1 302 51 ASP CB C 39.098 0.2 1 303 51 ASP H H 7.972 0.010 1 304 51 ASP HA H 4.607 0.010 1 305 51 ASP N N 117.233 0.1 1 306 52 LYS C C 176.126 0.2 1 307 52 LYS CA C 56.238 0.2 1 308 52 LYS CB C 28.711 0.2 1 309 52 LYS H H 7.729 0.010 1 310 52 LYS HA H 3.961 0.010 1 311 52 LYS N N 113.938 0.1 1 318 54 GLY C C 172.983 0.2 1 319 54 GLY CA C 45.671 0.2 1 320 54 GLY H H 10.782 0.010 1 321 54 GLY HA2 H 4.161 0.010 2 322 54 GLY HA3 H 3.605 0.010 2 323 54 GLY N N 113.327 0.1 1 324 55 ARG C C 173.745 0.2 1 325 55 ARG CA C 54.044 0.2 1 326 55 ARG CB C 33.457 0.2 1 327 55 ARG H H 7.501 0.010 1 328 55 ARG HA H 4.826 0.010 1 329 55 ARG N N 115.634 0.1 1 330 56 ILE C C 175.886 0.2 1 331 56 ILE CA C 58.892 0.2 1 332 56 ILE CB C 36.907 0.2 1 333 56 ILE H H 9.592 0.010 1 334 56 ILE HA H 5.127 0.010 1 335 56 ILE N N 127.446 0.1 1 336 57 ASP C C 175.630 0.2 1 337 57 ASP CA C 52.329 0.2 1 338 57 ASP CB C 42.175 0.2 1 339 57 ASP H H 9.267 0.010 1 340 57 ASP HA H 5.185 0.010 1 341 57 ASP N N 129.499 0.1 1 342 58 PHE C C 176.306 0.2 1 343 58 PHE CA C 61.806 0.2 1 344 58 PHE CB C 38.539 0.2 1 345 58 PHE H H 8.799 0.010 1 346 58 PHE HA H 3.761 0.010 1 347 58 PHE N N 118.391 0.1 1 348 59 ASP C C 179.808 0.2 1 349 59 ASP CA C 57.781 0.2 1 350 59 ASP CB C 41.399 0.2 1 351 59 ASP H H 7.930 0.010 1 352 59 ASP HA H 4.167 0.010 1 353 59 ASP N N 118.077 0.1 1 354 60 GLU C C 180.287 0.2 1 355 60 GLU CA C 58.326 0.2 1 356 60 GLU CB C 29.925 0.2 1 357 60 GLU H H 7.331 0.010 1 358 60 GLU HA H 3.967 0.010 1 359 60 GLU N N 117.047 0.1 1 360 61 PHE C C 176.012 0.2 1 361 61 PHE CA C 61.100 0.2 1 362 61 PHE CB C 39.493 0.2 1 363 61 PHE H H 9.079 0.010 1 364 61 PHE HA H 4.155 0.010 1 365 61 PHE N N 124.075 0.1 1 366 62 LEU C C 179.855 0.2 1 367 62 LEU CA C 58.109 0.2 1 368 62 LEU CB C 40.495 0.2 1 369 62 LEU H H 8.416 0.010 1 370 62 LEU HA H 3.501 0.010 1 371 62 LEU N N 119.964 0.1 1 372 63 LYS C C 178.875 0.2 1 373 63 LYS CA C 58.288 0.2 1 374 63 LYS CB C 31.683 0.2 1 375 63 LYS H H 8.804 0.010 1 376 63 LYS HA H 4.060 0.010 1 377 63 LYS N N 121.221 0.1 1 378 64 MET C C 178.427 0.2 1 379 64 MET CA C 58.374 0.2 1 380 64 MET CB C 32.200 0.2 1 381 64 MET H H 7.895 0.010 1 382 64 MET HA H 4.108 0.010 1 383 64 MET N N 119.896 0.1 1 384 65 MET C C 178.184 0.2 1 385 65 MET CA C 55.118 0.2 1 386 65 MET CB C 30.790 0.2 1 387 65 MET H H 7.859 0.010 1 388 65 MET HA H 4.337 0.010 1 389 65 MET N N 116.299 0.1 1 390 66 GLU C C 177.017 0.2 1 391 66 GLU CA C 58.092 0.2 1 392 66 GLU CB C 29.619 0.2 1 393 66 GLU H H 7.568 0.010 1 394 66 GLU HA H 4.091 0.010 1 395 66 GLU N N 119.624 0.1 1 396 67 ASN C C 175.231 0.2 1 397 67 ASN CA C 53.440 0.2 1 398 67 ASN CB C 39.284 0.2 1 399 67 ASN H H 7.819 0.010 1 400 67 ASN HA H 4.776 0.010 1 401 67 ASN N N 116.153 0.1 1 stop_
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