################################### # 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 34971 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 NCACX . . . 34971 1 2 NCOCX . . . 34971 1 3 CANCOCX . . . 34971 1 4 'CORD 20 ms' . . . 34971 1 5 'CORD 50 ms' . . . 34971 1 6 'CORD 100 ms' . . . 34971 1 7 'CORD 500 ms' . . . 34971 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 1 1 ILE CA C 13 59.55925575 0.04704364748 . 1 . . . . A 529 ILE CA . 34971 1 2 . 1 . 1 2 2 LYS CA C 13 53.98632079 0.04202495376 . 1 . . . . A 530 LYS CA . 34971 1 3 . 1 . 1 2 2 LYS CB C 13 35.62770711 0.2561001729 . 1 . . . . A 530 LYS CB . 34971 1 4 . 1 . 1 2 2 LYS CG C 13 25.30666697 0.1349976726 . 1 . . . . A 530 LYS CG . 34971 1 5 . 1 . 1 2 2 LYS CD C 13 29.94297586 . . 1 . . . . A 530 LYS CD . 34971 1 6 . 1 . 1 2 2 LYS CE C 13 40.53691147 0.1244157413 . 1 . . . . A 530 LYS CE . 34971 1 7 . 1 . 1 3 3 TYR CA C 13 56.29852881 0.08671135038 . 1 . . . . A 531 TYR CA . 34971 1 8 . 1 . 1 3 3 TYR CZ C 13 155.1798082 0.1820460995 . 1 . . . . A 531 TYR CZ . 34971 1 9 . 1 . 1 4 4 THR C C 13 172.5289623 0.02923400635 . 1 . . . . A 532 THR C . 34971 1 10 . 1 . 1 4 4 THR CA C 13 61.20870206 0.09667001885 . 1 . . . . A 532 THR CA . 34971 1 11 . 1 . 1 4 4 THR CB C 13 70.87970968 0.06544713369 . 1 . . . . A 532 THR CB . 34971 1 12 . 1 . 1 5 5 ILE C C 13 174.8637794 0.1460358281 . 1 . . . . A 533 ILE C . 34971 1 13 . 1 . 1 5 5 ILE CA C 13 59.70160668 0.1416899026 . 1 . . . . A 533 ILE CA . 34971 1 14 . 1 . 1 5 5 ILE CB C 13 40.47099773 . . 1 . . . . A 533 ILE CB . 34971 1 15 . 1 . 1 5 5 ILE CG1 C 13 27.59764502 0.1891966072 . 1 . . . . A 533 ILE CG1 . 34971 1 16 . 1 . 1 5 5 ILE CG2 C 13 17.82630796 0.1620947092 . 1 . . . . A 533 ILE CG2 . 34971 1 17 . 1 . 1 5 5 ILE CD1 C 13 13.65423196 0.180240984 . 1 . . . . A 533 ILE CD1 . 34971 1 18 . 1 . 1 5 5 ILE N N 15 124.7195589 0.6450175723 . 1 . . . . A 533 ILE N . 34971 1 19 . 1 . 1 6 6 TYR C C 13 173.5951066 0.145751603 . 1 . . . . A 534 TYR C . 34971 1 20 . 1 . 1 6 6 TYR CA C 13 54.41796024 0.120452568 . 1 . . . . A 534 TYR CA . 34971 1 21 . 1 . 1 6 6 TYR CB C 13 40.31543824 0.06954335268 . 1 . . . . A 534 TYR CB . 34971 1 22 . 1 . 1 6 6 TYR CG C 13 128.3507118 0.2296136515 . 9 . . . . A 534 TYR CG . 34971 1 23 . 1 . 1 6 6 TYR CD1 C 13 130.6806332 0.3855458178 . 9 . . . . A 534 TYR CD1 . 34971 1 24 . 1 . 1 6 6 TYR CD2 C 13 139.7599743 0.07081125949 . 9 . . . . A 534 TYR CD2 . 34971 1 25 . 1 . 1 6 6 TYR CE1 C 13 117.7249364 0.3726040995 . 9 . . . . A 534 TYR CE1 . 34971 1 26 . 1 . 1 6 6 TYR CE2 C 13 120.183891 0.04290978784 . 9 . . . . A 534 TYR CE2 . 34971 1 27 . 1 . 1 6 6 TYR CZ C 13 156.4800068 0.2078058723 . 9 . . . . A 534 TYR CZ . 34971 1 28 . 1 . 1 6 6 TYR N N 15 124.5127214 0.2836144241 . 1 . . . . A 534 TYR N . 34971 1 29 . 1 . 1 7 7 ASN C C 13 175.1602609 0.1394289237 . 1 . . . . A 535 ASN C . 34971 1 30 . 1 . 1 7 7 ASN CA C 13 52.74860709 0.5847629573 . 1 . . . . A 535 ASN CA . 34971 1 31 . 1 . 1 7 7 ASN CB C 13 39.65140069 0.09140347684 . 1 . . . . A 535 ASN CB . 34971 1 32 . 1 . 1 7 7 ASN N N 15 127.1065762 0.02773493414 . 1 . . . . A 535 ASN N . 34971 1 33 . 1 . 1 8 8 SER C C 13 173.3078608 0.120857353 . 1 . . . . A 536 SER C . 34971 1 34 . 1 . 1 8 8 SER CA C 13 57.00716982 0.1568286357 . 1 . . . . A 536 SER CA . 34971 1 35 . 1 . 1 8 8 SER CB C 13 65.31359124 0.1261233064 . 1 . . . . A 536 SER CB . 34971 1 36 . 1 . 1 8 8 SER N N 15 119.5748415 0.1760934873 . 1 . . . . A 536 SER N . 34971 1 37 . 1 . 1 9 9 THR C C 13 172.6051168 0.06848559568 . 1 . . . . A 537 THR C . 34971 1 38 . 1 . 1 9 9 THR CA C 13 61.78527327 0.1326375024 . 1 . . . . A 537 THR CA . 34971 1 39 . 1 . 1 9 9 THR CB C 13 70.79266818 0.1352966193 . 1 . . . . A 537 THR CB . 34971 1 40 . 1 . 1 9 9 THR CG2 C 13 21.17388786 0.07080892176 . 1 . . . . A 537 THR CG2 . 34971 1 41 . 1 . 1 9 9 THR N N 15 124.5027614 0.117839597 . 1 . . . . A 537 THR N . 34971 1 42 . 1 . 1 10 10 GLY C C 13 170.9874879 0.07744752851 . 1 . . . . A 538 GLY C . 34971 1 43 . 1 . 1 10 10 GLY CA C 13 44.58567195 0.0912605515 . 1 . . . . A 538 GLY CA . 34971 1 44 . 1 . 1 10 10 GLY N N 15 114.0192506 0.1040808595 . 1 . . . . A 538 GLY N . 34971 1 45 . 1 . 1 11 11 ILE C C 13 173.7509995 0.1156415402 . 1 . . . . A 539 ILE C . 34971 1 46 . 1 . 1 11 11 ILE CA C 13 59.72363297 0.07714024396 . 1 . . . . A 539 ILE CA . 34971 1 47 . 1 . 1 11 11 ILE CB C 13 40.94984749 0.1200669668 . 1 . . . . A 539 ILE CB . 34971 1 48 . 1 . 1 11 11 ILE CG1 C 13 27.92270336 0.002889327074 . 1 . . . . A 539 ILE CG1 . 34971 1 49 . 1 . 1 11 11 ILE CG2 C 13 17.15978803 0.03280233156 . 1 . . . . A 539 ILE CG2 . 34971 1 50 . 1 . 1 11 11 ILE CD1 C 13 14.14466567 0.0548956922 . 1 . . . . A 539 ILE CD1 . 34971 1 51 . 1 . 1 11 11 ILE N N 15 125.5642367 0.2309437063 . 1 . . . . A 539 ILE N . 34971 1 52 . 1 . 1 12 12 GLN C C 13 174.0139353 0.1154775315 . 1 . . . . A 540 GLN C . 34971 1 53 . 1 . 1 12 12 GLN CA C 13 54.11572513 0.1649410583 . 1 . . . . A 540 GLN CA . 34971 1 54 . 1 . 1 12 12 GLN CB C 13 32.17940459 0.0826285773 . 1 . . . . A 540 GLN CB . 34971 1 55 . 1 . 1 12 12 GLN CG C 13 33.22195894 0.07933369662 . 1 . . . . A 540 GLN CG . 34971 1 56 . 1 . 1 12 12 GLN CD C 13 178.3778729 0.11606472 . 1 . . . . A 540 GLN CD . 34971 1 57 . 1 . 1 12 12 GLN N N 15 124.9104898 0.249441443 . 1 . . . . A 540 GLN N . 34971 1 58 . 1 . 1 13 13 ILE C C 13 175.4212929 0.1091518757 . 1 . . . . A 541 ILE C . 34971 1 59 . 1 . 1 13 13 ILE CA C 13 59.33759759 0.09449531555 . 1 . . . . A 541 ILE CA . 34971 1 60 . 1 . 1 13 13 ILE CB C 13 40.23884121 0.06366126349 . 1 . . . . A 541 ILE CB . 34971 1 61 . 1 . 1 13 13 ILE CG1 C 13 27.33940556 0.03586589817 . 1 . . . . A 541 ILE CG1 . 34971 1 62 . 1 . 1 13 13 ILE CG2 C 13 17.70186719 0.05721911756 . 1 . . . . A 541 ILE CG2 . 34971 1 63 . 1 . 1 13 13 ILE CD1 C 13 13.69136051 0.06449223511 . 1 . . . . A 541 ILE CD1 . 34971 1 64 . 1 . 1 13 13 ILE N N 15 122.6031191 0.2332612738 . 1 . . . . A 541 ILE N . 34971 1 65 . 1 . 1 14 14 GLY C C 13 171.6479214 0.1750756828 . 1 . . . . A 542 GLY C . 34971 1 66 . 1 . 1 14 14 GLY CA C 13 47.12835554 0.05132932762 . 1 . . . . A 542 GLY CA . 34971 1 67 . 1 . 1 14 14 GLY N N 15 112.5392289 0.1608339334 . 1 . . . . A 542 GLY N . 34971 1 68 . 1 . 1 15 15 ALA C C 13 175.5826319 0.0634035517 . 1 . . . . A 543 ALA C . 34971 1 69 . 1 . 1 15 15 ALA CA C 13 55.39998246 0.06008073337 . 1 . . . . A 543 ALA CA . 34971 1 70 . 1 . 1 15 15 ALA CB C 13 19.65091072 0.08195743657 . 1 . . . . A 543 ALA CB . 34971 1 71 . 1 . 1 15 15 ALA N N 15 118.3080427 0.2365897831 . 1 . . . . A 543 ALA N . 34971 1 72 . 1 . 1 16 16 TYR C C 13 175.2374178 0.1017026523 . 1 . . . . A 544 TYR C . 34971 1 73 . 1 . 1 16 16 TYR CA C 13 56.36730313 0.1262612026 . 1 . . . . A 544 TYR CA . 34971 1 74 . 1 . 1 16 16 TYR CB C 13 40.86918853 0.1248177934 . 1 . . . . A 544 TYR CB . 34971 1 75 . 1 . 1 16 16 TYR CG C 13 127.444464 0.1247646911 . 5 1 . . . A 544 TYR CG . 34971 1 76 . 1 . 1 16 16 TYR CD1 C 13 131.2759801 . . 5 1 . . . A 544 TYR CD1 . 34971 1 77 . 1 . 1 16 16 TYR CD2 C 13 132.5332097 . . 5 1 . . . A 544 TYR CD2 . 34971 1 78 . 1 . 1 16 16 TYR CE1 C 13 118.2344708 . . 5 1 . . . A 544 TYR CE1 . 34971 1 79 . 1 . 1 16 16 TYR CE2 C 13 119.8310243 0.1035497157 . 5 1 . . . A 544 TYR CE2 . 34971 1 80 . 1 . 1 16 16 TYR CZ C 13 156.4427667 0.2030347544 . 5 1 . . . A 544 TYR CZ . 34971 1 81 . 1 . 1 16 16 TYR N N 15 115.5666577 0.1430465818 . 1 . . . . A 544 TYR N . 34971 1 82 . 1 . 1 17 17 ASN C C 13 171.45868 0.1647106064 . 1 . . . . A 545 ASN C . 34971 1 83 . 1 . 1 17 17 ASN CA C 13 51.77766005 0.09207398824 . 1 . . . . A 545 ASN CA . 34971 1 84 . 1 . 1 17 17 ASN CB C 13 41.31521993 0.1144607297 . 1 . . . . A 545 ASN CB . 34971 1 85 . 1 . 1 17 17 ASN CG C 13 173.9857039 . . 1 . . . . A 545 ASN CG . 34971 1 86 . 1 . 1 17 17 ASN N N 15 127.0724551 0.08510844476 . 1 . . . . A 545 ASN N . 34971 1 87 . 1 . 1 18 18 TYR C C 13 175.2435413 0.1935709859 . 1 . . . . A 546 TYR C . 34971 1 88 . 1 . 1 18 18 TYR CA C 13 56.43326379 0.1549148436 . 1 . . . . A 546 TYR CA . 34971 1 89 . 1 . 1 18 18 TYR CB C 13 40.8931032 . . 1 . . . . A 546 TYR CB . 34971 1 90 . 1 . 1 18 18 TYR CG C 13 127.444464 0.1247646911 . 5 1 . . . A 546 TYR CG . 34971 1 91 . 1 . 1 18 18 TYR CD1 C 13 131.2759801 . . 5 1 . . . A 546 TYR CD1 . 34971 1 92 . 1 . 1 18 18 TYR CD2 C 13 132.5332097 . . 5 1 . . . A 546 TYR CD2 . 34971 1 93 . 1 . 1 18 18 TYR CE1 C 13 118.2344708 . . 5 1 . . . A 546 TYR CE1 . 34971 1 94 . 1 . 1 18 18 TYR CE2 C 13 119.8310243 0.1035497157 . 5 1 . . . A 546 TYR CE2 . 34971 1 95 . 1 . 1 18 18 TYR CZ C 13 156.4427667 0.2030347544 . 5 1 . . . A 546 TYR CZ . 34971 1 96 . 1 . 1 18 18 TYR N N 15 124.5760111 0.1701356048 . 1 . . . . A 546 TYR N . 34971 1 97 . 1 . 1 19 19 MET C C 13 173.7906728 0.130925273 . 1 . . . . A 547 MET C . 34971 1 98 . 1 . 1 19 19 MET CA C 13 53.83787911 0.04660597211 . 1 . . . . A 547 MET CA . 34971 1 99 . 1 . 1 19 19 MET CB C 13 38.89981718 0.005708697545 . 1 . . . . A 547 MET CB . 34971 1 100 . 1 . 1 19 19 MET CG C 13 31.07464413 0.07919663141 . 1 . . . . A 547 MET CG . 34971 1 101 . 1 . 1 19 19 MET CE C 13 14.75067275 0.1003908619 . 1 . . . . A 547 MET CE . 34971 1 102 . 1 . 1 19 19 MET N N 15 132.0989543 0.1086216474 . 1 . . . . A 547 MET N . 34971 1 103 . 1 . 1 20 20 GLU C C 13 174.3460363 0.02582182168 . 1 . . . . A 548 GLU C . 34971 1 104 . 1 . 1 20 20 GLU CA C 13 53.71642558 0.01943385916 . 1 . . . . A 548 GLU CA . 34971 1 105 . 1 . 1 20 20 GLU CB C 13 32.2606926 . . 1 . . . . A 548 GLU CB . 34971 1 106 . 1 . 1 20 20 GLU CD C 13 177.9155111 0.01710488443 . 1 . . . . A 548 GLU CD . 34971 1 107 . 1 . 1 20 20 GLU N N 15 124.7462739 0.1121916753 . 1 . . . . A 548 GLU N . 34971 1 108 . 1 . 1 21 21 ILE C C 13 177.7227513 0.1175958934 . 1 . . . . A 549 ILE C . 34971 1 109 . 1 . 1 21 21 ILE CA C 13 59.84048907 0.03419796376 . 1 . . . . A 549 ILE CA . 34971 1 110 . 1 . 1 21 21 ILE CB C 13 41.85648035 0.196285961 . 1 . . . . A 549 ILE CB . 34971 1 111 . 1 . 1 21 21 ILE CG2 C 13 17.26648124 0.1138175436 . 1 . . . . A 549 ILE CG2 . 34971 1 112 . 1 . 1 21 21 ILE CD1 C 13 13.17563051 . . 1 . . . . A 549 ILE CD1 . 34971 1 113 . 1 . 1 21 21 ILE N N 15 123.5994164 0.2165629007 . 1 . . . . A 549 ILE N . 34971 1 114 . 1 . 1 22 22 GLY C C 13 173.1665961 0.1007091136 . 1 . . . . A 550 GLY C . 34971 1 115 . 1 . 1 22 22 GLY CA C 13 47.68282097 0.08444527777 . 1 . . . . A 550 GLY CA . 34971 1 116 . 1 . 1 22 22 GLY N N 15 116.6194792 0.1636782197 . 1 . . . . A 550 GLY N . 34971 1 stop_ save_