################################### # 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 35032 _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 '2D 1H-1H NOESY' . . . 35032 1 2 '2D 1H-1H TOCSY' . . . 35032 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 7C9 H H 1 8.432 0.00 . . . . . . . 1 7C9 H . 35032 1 2 . 1 . 1 2 2 7C9 HA H 1 4.507 0.00 . . . . . . . 1 7C9 HA . 35032 1 3 . 1 . 1 3 3 GLY H H 1 8.517 0.00 . . . . . . . 2 GLY H . 35032 1 4 . 1 . 1 3 3 GLY HA2 H 1 3.950 0.00 . . . . . . . 2 GLY QA . 35032 1 5 . 1 . 1 3 3 GLY HA3 H 1 3.950 0.00 . . . . . . . 2 GLY QA . 35032 1 6 . 1 . 1 4 4 NVA H H 1 7.940 0.00 . . . . . . . 3 NVA H . 35032 1 7 . 1 . 1 4 4 NVA HA H 1 4.293 0.00 . . . . . . . 3 NVA HA . 35032 1 8 . 1 . 1 4 4 NVA HB2 H 1 1.745 0.00 . . . . . . . 3 NVA HB2 . 35032 1 9 . 1 . 1 4 4 NVA HB3 H 1 1.672 0.00 . . . . . . . 3 NVA HB3 . 35032 1 10 . 1 . 1 5 5 WEH H H 1 8.328 0.00 . . . . . . . 4 WEH H . 35032 1 11 . 1 . 1 5 5 WEH HA H 1 4.283 0.00 . . . . . . . 4 WEH HA . 35032 1 12 . 1 . 1 5 5 WEH HB2 H 1 1.813 0.00 . . . . . . . 4 WEH HB2 . 35032 1 13 . 1 . 1 5 5 WEH HB3 H 1 1.746 0.00 . . . . . . . 4 WEH HB3 . 35032 1 14 . 1 . 1 5 5 WEH HG2 H 1 1.671 0.00 . . . . . . . 4 WEH HG2 . 35032 1 15 . 1 . 1 5 5 WEH HG3 H 1 1.594 0.00 . . . . . . . 4 WEH HG3 . 35032 1 16 . 1 . 1 6 6 CGU H H 1 8.294 0.00 . . . . . . . 5 CGU H . 35032 1 17 . 1 . 1 6 6 CGU HA H 1 4.387 0.00 . . . . . . . 5 CGU HA . 35032 1 18 . 1 . 1 6 6 CGU HB2 H 1 2.376 0.00 . . . . . . . 5 CGU HB2 . 35032 1 19 . 1 . 1 6 6 CGU HB3 H 1 2.221 0.00 . . . . . . . 5 CGU HB3 . 35032 1 20 . 1 . 1 6 6 CGU HG H 1 3.386 0.00 . . . . . . . 5 CGU HG . 35032 1 21 . 1 . 1 7 7 CGU H H 1 8.409 0.00 . . . . . . . 6 CGU H . 35032 1 22 . 1 . 1 7 7 CGU HA H 1 4.406 0.00 . . . . . . . 6 CGU HA . 35032 1 23 . 1 . 1 7 7 CGU HB2 H 1 2.397 0.00 . . . . . . . 6 CGU HB2 . 35032 1 24 . 1 . 1 7 7 CGU HB3 H 1 2.260 0.00 . . . . . . . 6 CGU HB3 . 35032 1 25 . 1 . 1 7 7 CGU HG H 1 3.440 0.00 . . . . . . . 6 CGU HG . 35032 1 26 . 1 . 1 8 8 7C9 H H 1 8.338 0.00 . . . . . . . 7 7C9 H . 35032 1 27 . 1 . 1 8 8 7C9 HA H 1 4.470 0.00 . . . . . . . 7 7C9 HA . 35032 1 28 . 1 . 1 8 8 7C9 HB2 H 1 3.770 0.00 . . . . . . . 7 7C9 HB2 . 35032 1 29 . 1 . 1 8 8 7C9 HB3 H 1 3.711 0.00 . . . . . . . 7 7C9 HB3 . 35032 1 30 . 1 . 1 9 9 CGU H H 1 8.161 0.00 . . . . . . . 8 CGU H . 35032 1 31 . 1 . 1 9 9 CGU HA H 1 4.385 0.00 . . . . . . . 8 CGU HA . 35032 1 32 . 1 . 1 9 9 CGU HG H 1 3.555 0.00 . . . . . . . 8 CGU HG . 35032 1 33 . 1 . 1 10 10 CGU H H 1 8.339 0.00 . . . . . . . 9 CGU H . 35032 1 34 . 1 . 1 10 10 CGU HA H 1 4.385 0.00 . . . . . . . 9 CGU HA . 35032 1 35 . 1 . 1 10 10 CGU HB2 H 1 2.387 0.00 . . . . . . . 9 CGU HB2 . 35032 1 36 . 1 . 1 10 10 CGU HB3 H 1 2.272 0.01 . . . . . . . 9 CGU HB3 . 35032 1 37 . 1 . 1 10 10 CGU HG H 1 3.451 0.00 . . . . . . . 9 CGU HG . 35032 1 38 . 1 . 1 11 11 NVA H H 1 8.111 0.00 . . . . . . . 10 NVA H . 35032 1 39 . 1 . 1 11 11 NVA HA H 1 4.467 0.00 . . . . . . . 10 NVA HA . 35032 1 40 . 1 . 1 11 11 NVA HG2 H 1 1.388 0.00 . . . . . . . 10 NVA HG2 . 35032 1 41 . 1 . 1 11 11 NVA HG3 H 1 1.324 0.00 . . . . . . . 10 NVA HG3 . 35032 1 42 . 1 . 1 12 12 GLY H H 1 8.332 0.00 . . . . . . . 11 GLY H . 35032 1 43 . 1 . 1 13 13 MSE H H 1 8.166 0.00 . . . . . . . 12 MSE H . 35032 1 44 . 1 . 1 13 13 MSE HB2 H 1 2.541 0.00 . . . . . . . 12 MSE QB . 35032 1 45 . 1 . 1 13 13 MSE HB3 H 1 2.541 0.00 . . . . . . . 12 MSE QB . 35032 1 46 . 1 . 1 13 13 MSE HG2 H 1 2.352 0.00 . . . . . . . 12 MSE QG . 35032 1 47 . 1 . 1 13 13 MSE HG3 H 1 2.352 0.00 . . . . . . . 12 MSE QG . 35032 1 48 . 1 . 1 13 13 MSE HE1 H 1 1.122 0.00 . . . . . . . 12 MSE QE . 35032 1 49 . 1 . 1 13 13 MSE HE2 H 1 1.122 0.00 . . . . . . . 12 MSE QE . 35032 1 50 . 1 . 1 13 13 MSE HE3 H 1 1.122 0.00 . . . . . . . 12 MSE QE . 35032 1 51 . 1 . 1 14 14 CGU H H 1 8.145 0.00 . . . . . . . 13 CGU H . 35032 1 52 . 1 . 1 14 14 CGU HA H 1 4.328 0.00 . . . . . . . 13 CGU HA . 35032 1 53 . 1 . 1 14 14 CGU HB2 H 1 2.405 0.00 . . . . . . . 13 CGU HB2 . 35032 1 54 . 1 . 1 14 14 CGU HB3 H 1 2.350 0.00 . . . . . . . 13 CGU HB3 . 35032 1 55 . 1 . 1 14 14 CGU HG H 1 3.551 0.00 . . . . . . . 13 CGU HG . 35032 1 56 . 1 . 1 15 15 GLY H H 1 8.438 0.00 . . . . . . . 14 GLY H . 35032 1 57 . 1 . 1 15 15 GLY HA2 H 1 3.951 0.00 . . . . . . . 14 GLY QA . 35032 1 58 . 1 . 1 15 15 GLY HA3 H 1 3.951 0.00 . . . . . . . 14 GLY QA . 35032 1 59 . 1 . 1 16 16 WEH H H 1 8.158 0.00 . . . . . . . 15 WEH H . 35032 1 60 . 1 . 1 16 16 WEH HA H 1 4.323 0.00 . . . . . . . 15 WEH HA . 35032 1 61 . 1 . 1 16 16 WEH HB2 H 1 1.851 0.00 . . . . . . . 15 WEH HB2 . 35032 1 62 . 1 . 1 16 16 WEH HB3 H 1 1.758 0.00 . . . . . . . 15 WEH HB3 . 35032 1 63 . 1 . 1 16 16 WEH HG2 H 1 1.680 0.00 . . . . . . . 15 WEH HG2 . 35032 1 64 . 1 . 1 16 16 WEH HG3 H 1 1.617 0.00 . . . . . . . 15 WEH HG3 . 35032 1 65 . 1 . 1 16 16 WEH HD2 H 1 2.284 0.00 . . . . . . . 15 WEH QD . 35032 1 66 . 1 . 1 16 16 WEH HD3 H 1 2.284 0.00 . . . . . . . 15 WEH QD . 35032 1 67 . 1 . 1 17 17 GLY H H 1 8.438 0.00 . . . . . . . 16 GLY H . 35032 1 68 . 1 . 1 17 17 GLY HA2 H 1 3.974 0.00 . . . . . . . 16 GLY QA . 35032 1 69 . 1 . 1 17 17 GLY HA3 H 1 3.974 0.00 . . . . . . . 16 GLY QA . 35032 1 70 . 1 . 1 18 18 NLE H H 1 8.058 0.00 . . . . . . . 17 NLE H . 35032 1 71 . 1 . 1 18 18 NLE HA H 1 4.168 0.00 . . . . . . . 17 NLE HA . 35032 1 72 . 1 . 1 18 18 NLE HB2 H 1 1.779 0.00 . . . . . . . 17 NLE HB2 . 35032 1 73 . 1 . 1 18 18 NLE HB3 H 1 1.732 0.00 . . . . . . . 17 NLE HB3 . 35032 1 74 . 1 . 1 18 18 NLE HG2 H 1 1.301 0.00 . . . . . . . 17 NLE QG . 35032 1 75 . 1 . 1 18 18 NLE HG3 H 1 1.301 0.00 . . . . . . . 17 NLE QG . 35032 1 76 . 1 . 1 18 18 NLE HD2 H 1 1.257 0.00 . . . . . . . 17 NLE QD . 35032 1 77 . 1 . 1 18 18 NLE HD3 H 1 1.257 0.00 . . . . . . . 17 NLE QD . 35032 1 78 . 1 . 1 19 19 CGU H H 1 8.422 0.00 . . . . . . . 18 CGU H . 35032 1 79 . 1 . 1 19 19 CGU HA H 1 4.265 0.00 . . . . . . . 18 CGU HA . 35032 1 80 . 1 . 1 19 19 CGU HB2 H 1 2.357 0.00 . . . . . . . 18 CGU HB2 . 35032 1 81 . 1 . 1 19 19 CGU HB3 H 1 2.275 0.00 . . . . . . . 18 CGU HB3 . 35032 1 82 . 1 . 1 20 20 CGU H H 1 8.242 0.00 . . . . . . . 19 CGU H . 35032 1 83 . 1 . 1 20 20 CGU HA H 1 4.272 0.00 . . . . . . . 19 CGU HA . 35032 1 84 . 1 . 1 20 20 CGU HB2 H 1 2.348 0.00 . . . . . . . 19 CGU HB2 . 35032 1 85 . 1 . 1 20 20 CGU HB3 H 1 2.307 0.00 . . . . . . . 19 CGU HB3 . 35032 1 86 . 1 . 1 20 20 CGU HG H 1 3.454 0.00 . . . . . . . 19 CGU HG . 35032 1 87 . 1 . 1 21 21 WEH H H 1 8.120 0.00 . . . . . . . 20 WEH H . 35032 1 88 . 1 . 1 21 21 WEH HA H 1 4.200 0.00 . . . . . . . 20 WEH HA . 35032 1 89 . 1 . 1 21 21 WEH HB2 H 1 1.844 0.00 . . . . . . . 20 WEH HB2 . 35032 1 90 . 1 . 1 21 21 WEH HB3 H 1 1.792 0.00 . . . . . . . 20 WEH HB3 . 35032 1 91 . 1 . 1 21 21 WEH HG2 H 1 1.682 0.00 . . . . . . . 20 WEH HG2 . 35032 1 92 . 1 . 1 21 21 WEH HG3 H 1 1.615 0.00 . . . . . . . 20 WEH HG3 . 35032 1 93 . 1 . 1 21 21 WEH HD2 H 1 2.275 0.00 . . . . . . . 20 WEH QD . 35032 1 94 . 1 . 1 21 21 WEH HD3 H 1 2.275 0.00 . . . . . . . 20 WEH QD . 35032 1 95 . 1 . 1 22 22 NLE H H 1 8.012 0.00 . . . . . . . 21 NLE H . 35032 1 96 . 1 . 1 22 22 NLE HA H 1 4.145 0.00 . . . . . . . 21 NLE HA . 35032 1 97 . 1 . 1 22 22 NLE HB2 H 1 1.803 0.00 . . . . . . . 21 NLE HB2 . 35032 1 98 . 1 . 1 22 22 NLE HB3 H 1 1.774 0.00 . . . . . . . 21 NLE HB3 . 35032 1 99 . 1 . 1 22 22 NLE HG2 H 1 1.276 0.00 . . . . . . . 21 NLE QG . 35032 1 100 . 1 . 1 22 22 NLE HG3 H 1 1.276 0.00 . . . . . . . 21 NLE QG . 35032 1 101 . 1 . 1 22 22 NLE HD2 H 1 1.351 0.00 . . . . . . . 21 NLE QD . 35032 1 102 . 1 . 1 22 22 NLE HD3 H 1 1.351 0.00 . . . . . . . 21 NLE QD . 35032 1 103 . 1 . 1 23 23 CGU H H 1 8.221 0.00 . . . . . . . 22 CGU H . 35032 1 104 . 1 . 1 23 23 CGU HA H 1 4.288 0.00 . . . . . . . 22 CGU HA . 35032 1 105 . 1 . 1 23 23 CGU HB2 H 1 2.374 0.00 . . . . . . . 22 CGU HB2 . 35032 1 106 . 1 . 1 23 23 CGU HB3 H 1 2.319 0.00 . . . . . . . 22 CGU HB3 . 35032 1 107 . 1 . 1 23 23 CGU HG H 1 3.534 0.00 . . . . . . . 22 CGU HG . 35032 1 108 . 1 . 1 24 24 CGU H H 1 8.221 0.00 . . . . . . . 23 CGU H . 35032 1 109 . 1 . 1 24 24 CGU HA H 1 4.389 0.00 . . . . . . . 23 CGU HA . 35032 1 110 . 1 . 1 24 24 CGU HB2 H 1 2.399 0.00 . . . . . . . 23 CGU HB2 . 35032 1 111 . 1 . 1 24 24 CGU HB3 H 1 2.251 0.00 . . . . . . . 23 CGU HB3 . 35032 1 112 . 1 . 1 24 24 CGU HG H 1 3.453 0.00 . . . . . . . 23 CGU HG . 35032 1 113 . 1 . 1 25 25 CGU H H 1 8.433 0.00 . . . . . . . 24 CGU H . 35032 1 114 . 1 . 1 25 25 CGU HA H 1 4.389 0.00 . . . . . . . 24 CGU HA . 35032 1 115 . 1 . 1 25 25 CGU HB2 H 1 2.404 0.00 . . . . . . . 24 CGU HB2 . 35032 1 116 . 1 . 1 25 25 CGU HB3 H 1 2.278 0.00 . . . . . . . 24 CGU HB3 . 35032 1 117 . 1 . 1 25 25 CGU HG H 1 3.453 0.00 . . . . . . . 24 CGU HG . 35032 1 118 . 1 . 1 26 26 A1J0G H H 1 8.113 0.00 . . . . . . . 25 A1J0G H . 35032 1 119 . 1 . 1 26 26 A1J0G HA H 1 4.284 0.10 . . . . . . . 25 A1J0G HA . 35032 1 120 . 1 . 1 26 26 A1J0G HG12 H 1 2.627 0.00 . . . . . . . 25 A1J0G HG12 . 35032 1 121 . 1 . 1 26 26 A1J0G HG13 H 1 2.492 0.00 . . . . . . . 25 A1J0G HG13 . 35032 1 122 . 1 . 1 26 26 A1J0G HG21 H 1 2.147 0.00 . . . . . . . 25 A1J0G QG2 . 35032 1 123 . 1 . 1 26 26 A1J0G HG22 H 1 2.147 0.00 . . . . . . . 25 A1J0G QG2 . 35032 1 124 . 1 . 1 26 26 A1J0G HG23 H 1 2.147 0.00 . . . . . . . 25 A1J0G QG2 . 35032 1 125 . 1 . 1 26 26 A1J0G HG31 H 1 2.091 0.00 . . . . . . . 25 A1J0G QG3 . 35032 1 126 . 1 . 1 26 26 A1J0G HG32 H 1 2.091 0.00 . . . . . . . 25 A1J0G QG3 . 35032 1 127 . 1 . 1 26 26 A1J0G HG33 H 1 2.091 0.00 . . . . . . . 25 A1J0G QG3 . 35032 1 128 . 1 . 1 27 27 A1J16 H H 1 8.355 0.00 . . . . . . . 26 A1J16 H . 35032 1 129 . 1 . 1 27 27 A1J16 HA2 H 1 3.956 0.00 . . . . . . . 26 A1J16 QA . 35032 1 130 . 1 . 1 27 27 A1J16 HA3 H 1 3.956 0.00 . . . . . . . 26 A1J16 QA . 35032 1 stop_ save_