################################### # Assigned chemical shift lists # ################################### ################################################################### # 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 # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51330 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name pm-V2R-cter _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACB' . . . 51330 1 2 '3D CBCA(CO)NH' . . . 51330 1 3 '3D HNCO' . . . 51330 1 4 '3D HN(CA)CO' . . . 51330 1 5 '3D HN(CO)CA' . . . 51330 1 6 '3D HNCA' . . . 51330 1 7 '2D HSQC' . . . 51330 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51330 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 PRO C C 13 177.039 . . . . . . . . 340 P CO . 51330 1 2 . 1 . 1 2 2 PRO CA C 13 63.128 . . . . . . . . 340 P CA . 51330 1 3 . 1 . 1 2 2 PRO CB C 13 32.366 . . . . . . . . 340 P CB . 51330 1 4 . 1 . 1 3 3 MET H H 1 8.613 . . . . . . . . 341 M HN . 51330 1 5 . 1 . 1 3 3 MET C C 13 176.091 . . . . . . . . 341 M CO . 51330 1 6 . 1 . 1 3 3 MET CA C 13 55.590 . . . . . . . . 341 M CA . 51330 1 7 . 1 . 1 3 3 MET CB C 13 32.957 . . . . . . . . 341 M CB . 51330 1 8 . 1 . 1 3 3 MET N N 15 121.078 . . . . . . . . 341 M N . 51330 1 9 . 1 . 1 4 4 ALA H H 1 8.359 . . . . . . . . 342 A HN . 51330 1 10 . 1 . 1 4 4 ALA C C 13 177.423 . . . . . . . . 342 A CO . 51330 1 11 . 1 . 1 4 4 ALA CA C 13 52.519 . . . . . . . . 342 A CA . 51330 1 12 . 1 . 1 4 4 ALA CB C 13 19.203 . . . . . . . . 342 A CB . 51330 1 13 . 1 . 1 4 4 ALA N N 15 125.754 . . . . . . . . 342 A N . 51330 1 14 . 1 . 1 5 5 ALA H H 1 8.319 . . . . . . . . 343 A HN . 51330 1 15 . 1 . 1 5 5 ALA C C 13 177.754 . . . . . . . . 343 A CO . 51330 1 16 . 1 . 1 5 5 ALA CA C 13 52.523 . . . . . . . . 343 A CA . 51330 1 17 . 1 . 1 5 5 ALA CB C 13 19.168 . . . . . . . . 343 A CB . 51330 1 18 . 1 . 1 5 5 ALA N N 15 123.684 . . . . . . . . 343 A N . 51330 1 19 . 1 . 1 6 6 ARG H H 1 8.348 . . . . . . . . 344 R HN . 51330 1 20 . 1 . 1 6 6 ARG C C 13 176.964 . . . . . . . . 344 R CO . 51330 1 21 . 1 . 1 6 6 ARG CA C 13 56.309 . . . . . . . . 344 R CA . 51330 1 22 . 1 . 1 6 6 ARG CB C 13 30.805 . . . . . . . . 344 R CB . 51330 1 23 . 1 . 1 6 6 ARG N N 15 120.480 . . . . . . . . 344 R N . 51330 1 24 . 1 . 1 7 7 GLY H H 1 8.496 . . . . . . . . 345 G HN . 51330 1 25 . 1 . 1 7 7 GLY C C 13 173.893 . . . . . . . . 345 G CO . 51330 1 26 . 1 . 1 7 7 GLY CA C 13 45.257 . . . . . . . . 345 G CA . 51330 1 27 . 1 . 1 7 7 GLY N N 15 110.410 . . . . . . . . 345 G N . 51330 1 28 . 1 . 1 8 8 ARG H H 1 8.240 . . . . . . . . 346 R HN . 51330 1 29 . 1 . 1 8 8 ARG C C 13 176.228 . . . . . . . . 346 R CO . 51330 1 30 . 1 . 1 8 8 ARG CA C 13 55.809 . . . . . . . . 346 R CA . 51330 1 31 . 1 . 1 8 8 ARG CB C 13 30.903 . . . . . . . . 346 R CB . 51330 1 32 . 1 . 1 8 8 ARG N N 15 120.477 . . . . . . . . 346 R N . 51330 1 33 . 1 . 1 9 9 GLU H H 1 8.555 . . . . . . . . 347 E HN . 51330 1 34 . 1 . 1 9 9 GLU C C 13 174.074 . . . . . . . . 347 E CO . 51330 1 35 . 1 . 1 9 9 GLU CA C 13 54.628 . . . . . . . . 347 E CA . 51330 1 36 . 1 . 1 9 9 GLU CB C 13 29.253 . . . . . . . . 347 E CB . 51330 1 37 . 1 . 1 9 9 GLU N N 15 123.570 . . . . . . . . 347 E N . 51330 1 38 . 1 . 1 11 11 PRO C C 13 176.959 . . . . . . . . 349 P CO . 51330 1 39 . 1 . 1 11 11 PRO CA C 13 63.044 . . . . . . . . 349 P CA . 51330 1 40 . 1 . 1 11 11 PRO CB C 13 32.103 . . . . . . . . 349 P CB . 51330 1 41 . 1 . 1 12 12 GLU H H 1 8.550 . . . . . . . . 350 E HN . 51330 1 42 . 1 . 1 12 12 GLU C C 13 176.473 . . . . . . . . 350 E CO . 51330 1 43 . 1 . 1 12 12 GLU CA C 13 56.726 . . . . . . . . 350 E CA . 51330 1 44 . 1 . 1 12 12 GLU CB C 13 30.069 . . . . . . . . 350 E CB . 51330 1 45 . 1 . 1 12 12 GLU N N 15 120.741 . . . . . . . . 350 E N . 51330 1 46 . 1 . 1 13 13 LEU H H 1 8.292 . . . . . . . . 351 L HN . 51330 1 47 . 1 . 1 13 13 LEU C C 13 177.546 . . . . . . . . 351 L CO . 51330 1 48 . 1 . 1 13 13 LEU CA C 13 55.035 . . . . . . . . 351 L CA . 51330 1 49 . 1 . 1 13 13 LEU CB C 13 42.640 . . . . . . . . 351 L CB . 51330 1 50 . 1 . 1 13 13 LEU N N 15 123.246 . . . . . . . . 351 L N . 51330 1 51 . 1 . 1 14 14 GLY H H 1 8.344 . . . . . . . . 352 G HN . 51330 1 52 . 1 . 1 14 14 GLY C C 13 178.827 . . . . . . . . 352 G CO . 51330 1 53 . 1 . 1 14 14 GLY CA C 13 44.560 . . . . . . . . 352 G CA . 51330 1 54 . 1 . 1 14 14 GLY N N 15 109.928 . . . . . . . . 352 G N . 51330 1 55 . 1 . 1 15 15 PRO C C 13 177.445 . . . . . . . . 353 P CO . 51330 1 56 . 1 . 1 15 15 PRO CA C 13 63.401 . . . . . . . . 353 P CA . 51330 1 57 . 1 . 1 15 15 PRO CB C 13 32.112 . . . . . . . . 353 P CB . 51330 1 58 . 1 . 1 16 16 GLN H H 1 8.651 . . . . . . . . 354 Q HN . 51330 1 59 . 1 . 1 16 16 GLN C C 13 175.794 . . . . . . . . 354 Q CO . 51330 1 60 . 1 . 1 16 16 GLN CA C 13 55.562 . . . . . . . . 354 Q CA . 51330 1 61 . 1 . 1 16 16 GLN CB C 13 29.680 . . . . . . . . 354 Q CB . 51330 1 62 . 1 . 1 16 16 GLN N N 15 120.620 . . . . . . . . 354 Q N . 51330 1 63 . 1 . 1 17 17 ASP H H 1 8.355 . . . . . . . . 355 D HN . 51330 1 64 . 1 . 1 17 17 ASP C C 13 176.201 . . . . . . . . 355 D CO . 51330 1 65 . 1 . 1 17 17 ASP CA C 13 54.610 . . . . . . . . 355 D CA . 51330 1 66 . 1 . 1 17 17 ASP CB C 13 41.377 . . . . . . . . 355 D CB . 51330 1 67 . 1 . 1 17 17 ASP N N 15 121.489 . . . . . . . . 355 D N . 51330 1 68 . 1 . 1 18 18 GLU H H 1 8.394 . . . . . . . . 356 E HN . 51330 1 69 . 1 . 1 18 18 GLU C C 13 176.478 . . . . . . . . 356 E CO . 51330 1 70 . 1 . 1 18 18 GLU CA C 13 56.610 . . . . . . . . 356 E CA . 51330 1 71 . 1 . 1 18 18 GLU CB C 13 30.571 . . . . . . . . 356 E CB . 51330 1 72 . 1 . 1 18 18 GLU N N 15 120.981 . . . . . . . . 356 E N . 51330 1 73 . 1 . 1 19 19 GLU H H 1 8.510 . . . . . . . . 357 E HN . 51330 1 74 . 1 . 1 19 19 GLU C C 13 176.344 . . . . . . . . 357 E CO . 51330 1 75 . 1 . 1 19 19 GLU CA C 13 56.532 . . . . . . . . 357 E CA . 51330 1 76 . 1 . 1 19 19 GLU CB C 13 30.251 . . . . . . . . 357 E CB . 51330 1 77 . 1 . 1 19 19 GLU N N 15 122.135 . . . . . . . . 357 E N . 51330 1 78 . 1 . 1 20 20 CYS H H 1 8.448 . . . . . . . . 358 C HN . 51330 1 79 . 1 . 1 20 20 CYS C C 13 174.484 . . . . . . . . 358 C CO . 51330 1 80 . 1 . 1 20 20 CYS CA C 13 58.366 . . . . . . . . 358 C CA . 51330 1 81 . 1 . 1 20 20 CYS CB C 13 28.337 . . . . . . . . 358 C CB . 51330 1 82 . 1 . 1 20 20 CYS N N 15 120.943 . . . . . . . . 358 C N . 51330 1 83 . 1 . 1 21 21 GLU H H 1 8.626 . . . . . . . . 359 E HN . 51330 1 84 . 1 . 1 21 21 GLU C C 13 176.405 . . . . . . . . 359 E CO . 51330 1 85 . 1 . 1 21 21 GLU CA C 13 56.653 . . . . . . . . 359 E CA . 51330 1 86 . 1 . 1 21 21 GLU CB C 13 30.483 . . . . . . . . 359 E CB . 51330 1 87 . 1 . 1 21 21 GLU N N 15 124.260 . . . . . . . . 359 E N . 51330 1 88 . 1 . 1 22 22 GLU H H 1 8.518 . . . . . . . . 360 E HN . 51330 1 89 . 1 . 1 22 22 GLU C C 13 176.087 . . . . . . . . 360 E CO . 51330 1 90 . 1 . 1 22 22 GLU CA C 13 56.501 . . . . . . . . 360 E CA . 51330 1 91 . 1 . 1 22 22 GLU CB C 13 30.429 . . . . . . . . 360 E CB . 51330 1 92 . 1 . 1 22 22 GLU N N 15 122.790 . . . . . . . . 360 E N . 51330 1 93 . 1 . 1 23 23 ALA H H 1 8.427 . . . . . . . . 361 A HN . 51330 1 94 . 1 . 1 23 23 ALA C C 13 177.776 . . . . . . . . 361 A CO . 51330 1 95 . 1 . 1 23 23 ALA CA C 13 52.373 . . . . . . . . 361 A CA . 51330 1 96 . 1 . 1 23 23 ALA CB C 13 19.509 . . . . . . . . 361 A CB . 51330 1 97 . 1 . 1 23 23 ALA N N 15 125.988 . . . . . . . . 361 A N . 51330 1 98 . 1 . 1 24 24 GLU H H 1 8.472 . . . . . . . . 362 E HN . 51330 1 99 . 1 . 1 24 24 GLU C C 13 176.763 . . . . . . . . 362 E CO . 51330 1 100 . 1 . 1 24 24 GLU CA C 13 56.746 . . . . . . . . 362 E CA . 51330 1 101 . 1 . 1 24 24 GLU CB C 13 30.442 . . . . . . . . 362 E CB . 51330 1 102 . 1 . 1 24 24 GLU N N 15 121.100 . . . . . . . . 362 E N . 51330 1 103 . 1 . 1 25 25 GLU H H 1 8.504 . . . . . . . . 363 E HN . 51330 1 104 . 1 . 1 25 25 GLU C C 13 176.564 . . . . . . . . 363 E CO . 51330 1 105 . 1 . 1 25 25 GLU CA C 13 56.792 . . . . . . . . 363 E CA . 51330 1 106 . 1 . 1 25 25 GLU CB C 13 30.477 . . . . . . . . 363 E CB . 51330 1 107 . 1 . 1 25 25 GLU N N 15 122.411 . . . . . . . . 363 E N . 51330 1 108 . 1 . 1 26 26 GLU H H 1 8.479 . . . . . . . . 364 E HN . 51330 1 109 . 1 . 1 26 26 GLU C C 13 176.548 . . . . . . . . 364 E CO . 51330 1 110 . 1 . 1 26 26 GLU CA C 13 56.694 . . . . . . . . 364 E CA . 51330 1 111 . 1 . 1 26 26 GLU CB C 13 30.263 . . . . . . . . 364 E CB . 51330 1 112 . 1 . 1 26 26 GLU N N 15 122.686 . . . . . . . . 364 E N . 51330 1 113 . 1 . 1 27 27 LEU H H 1 8.258 . . . . . . . . 365 L HN . 51330 1 114 . 1 . 1 27 27 LEU C C 13 177.282 . . . . . . . . 365 L CO . 51330 1 115 . 1 . 1 27 27 LEU CA C 13 55.207 . . . . . . . . 365 L CA . 51330 1 116 . 1 . 1 27 27 LEU CB C 13 42.411 . . . . . . . . 365 L CB . 51330 1 117 . 1 . 1 27 27 LEU N N 15 123.748 . . . . . . . . 365 L N . 51330 1 118 . 1 . 1 28 28 ALA H H 1 8.300 . . . . . . . . 366 A HN . 51330 1 119 . 1 . 1 28 28 ALA C C 13 177.725 . . . . . . . . 366 A CO . 51330 1 120 . 1 . 1 28 28 ALA CA C 13 52.511 . . . . . . . . 366 A CA . 51330 1 121 . 1 . 1 28 28 ALA CB C 13 18.953 . . . . . . . . 366 A CB . 51330 1 122 . 1 . 1 28 28 ALA N N 15 124.990 . . . . . . . . 366 A N . 51330 1 123 . 1 . 1 29 29 LYS H H 1 8.243 . . . . . . . . 367 K HN . 51330 1 124 . 1 . 1 29 29 LYS C C 13 176.432 . . . . . . . . 367 K CO . 51330 1 125 . 1 . 1 29 29 LYS CA C 13 56.272 . . . . . . . . 367 K CA . 51330 1 126 . 1 . 1 29 29 LYS CB C 13 33.309 . . . . . . . . 367 K CB . 51330 1 127 . 1 . 1 29 29 LYS N N 15 120.903 . . . . . . . . 367 K N . 51330 1 128 . 1 . 1 30 30 ASP H H 1 8.446 . . . . . . . . 368 D HN . 51330 1 129 . 1 . 1 30 30 ASP C C 13 176.647 . . . . . . . . 368 D CO . 51330 1 130 . 1 . 1 30 30 ASP CA C 13 54.352 . . . . . . . . 368 D CA . 51330 1 131 . 1 . 1 30 30 ASP CB C 13 41.166 . . . . . . . . 368 D CB . 51330 1 132 . 1 . 1 30 30 ASP N N 15 121.627 . . . . . . . . 368 D N . 51330 1 133 . 1 . 1 31 31 THR H H 1 8.195 . . . . . . . . 369 T HN . 51330 1 134 . 1 . 1 31 31 THR C C 13 174.820 . . . . . . . . 369 T CO . 51330 1 135 . 1 . 1 31 31 THR CA C 13 61.729 . . . . . . . . 369 T CA . 51330 1 136 . 1 . 1 31 31 THR CB C 13 69.652 . . . . . . . . 369 T CB . 51330 1 137 . 1 . 1 31 31 THR N N 15 114.389 . . . . . . . . 369 T N . 51330 1 138 . 1 . 1 32 32 SER H H 1 8.435 . . . . . . . . 370 S HN . 51330 1 139 . 1 . 1 32 32 SER C C 13 173.793 . . . . . . . . 370 S CO . 51330 1 140 . 1 . 1 32 32 SER CA C 13 58.723 . . . . . . . . 370 S CA . 51330 1 141 . 1 . 1 32 32 SER CB C 13 64.066 . . . . . . . . 370 S CB . 51330 1 142 . 1 . 1 32 32 SER N N 15 118.702 . . . . . . . . 370 S N . 51330 1 143 . 1 . 1 33 33 SER H H 1 8.012 . . . . . . . . 371 S HN . 51330 1 144 . 1 . 1 33 33 SER C C 13 178.689 . . . . . . . . 371 S CO . 51330 1 145 . 1 . 1 33 33 SER CA C 13 60.117 . . . . . . . . 371 S CA . 51330 1 146 . 1 . 1 33 33 SER CB C 13 64.868 . . . . . . . . 371 S CB . 51330 1 147 . 1 . 1 33 33 SER N N 15 123.223 . . . . . . . . 371 S N . 51330 1 stop_ save_