################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17356 _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 $chemical_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 TOCSY' . . . 17356 1 2 '2D 1H-1H NOESY' . . . 17356 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 GLN H H 1 8.365 0.02 . 1 . . . . . 1 GLN H . 17356 1 2 . 1 1 1 1 GLN HA H 1 4.327 0.02 . 1 . . . . . 1 GLN HA . 17356 1 3 . 1 1 1 1 GLN HB2 H 1 1.834 0.02 . 2 . . . . . 1 GLN HB2 . 17356 1 4 . 1 1 1 1 GLN HB3 H 1 1.867 0.02 . 2 . . . . . 1 GLN HB3 . 17356 1 5 . 1 1 1 1 GLN HG2 H 1 2.221 0.02 . 2 . . . . . 1 GLN HG2 . 17356 1 6 . 1 1 1 1 GLN HE21 H 1 7.482 0.02 . 2 . . . . . 1 GLN HE21 . 17356 1 7 . 1 1 1 1 GLN HE22 H 1 6.651 0.02 . 2 . . . . . 1 GLN HE22 . 17356 1 8 . 1 1 2 2 PRO HA H 1 4.176 0.02 . 1 . . . . . 2 PRO HA . 17356 1 9 . 1 1 2 2 PRO HB2 H 1 2.043 0.02 . 2 . . . . . 2 PRO HB2 . 17356 1 10 . 1 1 2 2 PRO HD2 H 1 3.558 0.02 . 2 . . . . . 2 PRO HD2 . 17356 1 11 . 1 1 3 3 PHE H H 1 8.26 0.02 . 1 . . . . . 3 PHE H . 17356 1 12 . 1 1 3 3 PHE HA H 1 4.229 0.02 . 1 . . . . . 3 PHE HA . 17356 1 13 . 1 1 3 3 PHE HB2 H 1 2.989 0.02 . 2 . . . . . 3 PHE HB2 . 17356 1 14 . 1 1 3 3 PHE HB3 H 1 3 0.02 . 2 . . . . . 3 PHE HB3 . 17356 1 15 . 1 1 3 3 PHE HD1 H 1 7.066 0.02 . 3 . . . . . 3 PHE HD1 . 17356 1 16 . 1 1 3 3 PHE HE1 H 1 7.084 0.02 . 3 . . . . . 3 PHE HE1 . 17356 1 17 . 1 1 3 3 PHE HZ H 1 7.05 0.02 . 1 . . . . . 3 PHE HZ . 17356 1 18 . 1 1 4 4 THR H H 1 7.846 0.02 . 1 . . . . . 4 THR H . 17356 1 19 . 1 1 4 4 THR HA H 1 4.035 0.02 . 1 . . . . . 4 THR HA . 17356 1 20 . 1 1 4 4 THR HB H 1 3.714 0.02 . 1 . . . . . 4 THR HB . 17356 1 21 . 1 1 4 4 THR HG21 H 1 1.045 0.02 . 1 . . . . . 4 THR HG1 . 17356 1 22 . 1 1 4 4 THR HG22 H 1 1.045 0.02 . 1 . . . . . 4 THR HG1 . 17356 1 23 . 1 1 4 4 THR HG23 H 1 1.045 0.02 . 1 . . . . . 4 THR HG1 . 17356 1 24 . 1 1 5 5 LYS H H 1 7.811 0.02 . 1 . . . . . 5 LYS H . 17356 1 25 . 1 1 5 5 LYS HA H 1 3.924 0.02 . 1 . . . . . 5 LYS HA . 17356 1 26 . 1 1 5 5 LYS HB2 H 1 1.652 0.02 . 2 . . . . . 5 LYS HB2 . 17356 1 27 . 1 1 5 5 LYS HD2 H 1 1.508 0.02 . 3 . . . . . 5 LYS HD2 . 17356 1 28 . 1 1 5 5 LYS HD3 H 1 1.453 0.02 . 3 . . . . . 5 LYS HD3 . 17356 1 29 . 1 1 6 6 GLY H H 1 8.162 0.02 . 1 . . . . . 6 GLY H . 17356 1 30 . 1 1 6 6 GLY HA2 H 1 3.643 0.02 . 2 . . . . . 6 GLY HA2 . 17356 1 31 . 1 1 6 6 GLY HA3 H 1 3.75 0.02 . 2 . . . . . 6 GLY HA3 . 17356 1 32 . 1 1 7 7 ALA H H 1 8.254 0.02 . 1 . . . . . 7 ALA H . 17356 1 33 . 1 1 7 7 ALA HA H 1 3.805 0.02 . 1 . . . . . 7 ALA HA . 17356 1 34 . 1 1 7 7 ALA HB1 H 1 1.22 0.02 . 1 . . . . . 7 ALA MB . 17356 1 35 . 1 1 7 7 ALA HB2 H 1 1.22 0.02 . 1 . . . . . 7 ALA MB . 17356 1 36 . 1 1 7 7 ALA HB3 H 1 1.22 0.02 . 1 . . . . . 7 ALA MB . 17356 1 37 . 1 1 8 8 TYR H H 1 8.073 0.02 . 1 . . . . . 8 TYR H . 17356 1 38 . 1 1 8 8 TYR HA H 1 3.922 0.02 . 1 . . . . . 8 TYR HA . 17356 1 39 . 1 1 8 8 TYR HB2 H 1 2.909 0.02 . 2 . . . . . 8 TYR HB2 . 17356 1 40 . 1 1 8 8 TYR HB3 H 1 3.008 0.02 . 2 . . . . . 8 TYR HB3 . 17356 1 41 . 1 1 8 8 TYR HD1 H 1 6.932 0.02 . 3 . . . . . 8 TYR HD1 . 17356 1 42 . 1 1 8 8 TYR HE1 H 1 6.733 0.02 . 3 . . . . . 8 TYR HE1 . 17356 1 43 . 1 1 9 9 TYR H H 1 7.787 0.02 . 1 . . . . . 9 TYR H . 17356 1 44 . 1 1 9 9 TYR HA H 1 3.864 0.02 . 1 . . . . . 9 TYR HA . 17356 1 45 . 1 1 9 9 TYR HB2 H 1 3.008 0.02 . 2 . . . . . 9 TYR HB2 . 17356 1 46 . 1 1 9 9 TYR HB3 H 1 2.908 0.02 . 2 . . . . . 9 TYR HB3 . 17356 1 47 . 1 1 9 9 TYR HD1 H 1 6.94 0.02 . 3 . . . . . 9 TYR HD1 . 17356 1 48 . 1 1 9 9 TYR HE1 H 1 6.731 0.02 . 3 . . . . . 9 TYR HE1 . 17356 1 49 . 1 1 10 10 ILE H H 1 7.978 0.02 . 1 . . . . . 10 ILE H . 17356 1 50 . 1 1 10 10 ILE HA H 1 3.495 0.02 . 1 . . . . . 10 ILE HA . 17356 1 51 . 1 1 10 10 ILE HB H 1 1.827 0.02 . 1 . . . . . 10 ILE HB . 17356 1 52 . 1 1 10 10 ILE HG12 H 1 1.495 0.02 . 2 . . . . . 10 ILE HG12 . 17356 1 53 . 1 1 10 10 ILE HG13 H 1 1.267 0.02 . 2 . . . . . 10 ILE HG13 . 17356 1 54 . 1 1 10 10 ILE HG21 H 1 0.841 0.02 . 1 . . . . . 10 ILE MG . 17356 1 55 . 1 1 10 10 ILE HG22 H 1 0.841 0.02 . 1 . . . . . 10 ILE MG . 17356 1 56 . 1 1 10 10 ILE HG23 H 1 0.841 0.02 . 1 . . . . . 10 ILE MG . 17356 1 57 . 1 1 10 10 ILE HD11 H 1 0.696 0.02 . 1 . . . . . 10 ILE MD . 17356 1 58 . 1 1 10 10 ILE HD12 H 1 0.696 0.02 . 1 . . . . . 10 ILE MD . 17356 1 59 . 1 1 10 10 ILE HD13 H 1 0.696 0.02 . 1 . . . . . 10 ILE MD . 17356 1 60 . 1 1 11 11 GLY H H 1 8.491 0.02 . 1 . . . . . 11 GLY H . 17356 1 61 . 1 1 11 11 GLY HA2 H 1 3.444 0.02 . 2 . . . . . 11 GLY HA2 . 17356 1 62 . 1 1 12 12 LYS H H 1 8.204 0.02 . 1 . . . . . 12 LYS H . 17356 1 63 . 1 1 12 12 LYS HA H 1 3.742 0.02 . 1 . . . . . 12 LYS HA . 17356 1 64 . 1 1 12 12 LYS HB2 H 1 1.584 0.02 . 2 . . . . . 12 LYS HB2 . 17356 1 65 . 1 1 12 12 LYS HG2 H 1 1.137 0.02 . 2 . . . . . 12 LYS HG2 . 17356 1 66 . 1 1 12 12 LYS HE2 H 1 2.677 0.02 . 2 . . . . . 12 LYS HE2 . 17356 1 67 . 1 1 13 13 MET H H 1 7.614 0.02 . 1 . . . . . 13 MET H . 17356 1 68 . 1 1 13 13 MET HA H 1 3.996 0.02 . 1 . . . . . 13 MET HA . 17356 1 69 . 1 1 13 13 MET HB2 H 1 1.87 0.02 . 2 . . . . . 13 MET HB2 . 17356 1 70 . 1 1 13 13 MET HB3 H 1 2 0.02 . 2 . . . . . 13 MET HB3 . 17356 1 71 . 1 1 13 13 MET HG2 H 1 2.306 0.02 . 2 . . . . . 13 MET HG2 . 17356 1 72 . 1 1 14 14 VAL H H 1 8.093 0.02 . 1 . . . . . 14 VAL H . 17356 1 73 . 1 1 14 14 VAL HA H 1 3.468 0.02 . 1 . . . . . 14 VAL HA . 17356 1 74 . 1 1 14 14 VAL HB H 1 2.022 0.02 . 1 . . . . . 14 VAL HB . 17356 1 75 . 1 1 14 14 VAL HG11 H 1 0.8 0.02 . 2 . . . . . 14 VAL MG1 . 17356 1 76 . 1 1 14 14 VAL HG12 H 1 0.8 0.02 . 2 . . . . . 14 VAL MG1 . 17356 1 77 . 1 1 14 14 VAL HG13 H 1 0.8 0.02 . 2 . . . . . 14 VAL MG1 . 17356 1 78 . 1 1 14 14 VAL HG21 H 1 0.755 0.02 . 2 . . . . . 14 VAL MG2 . 17356 1 79 . 1 1 14 14 VAL HG22 H 1 0.755 0.02 . 2 . . . . . 14 VAL MG2 . 17356 1 80 . 1 1 14 14 VAL HG23 H 1 0.755 0.02 . 2 . . . . . 14 VAL MG2 . 17356 1 81 . 1 1 15 15 TRP H H 1 8.355 0.02 . 1 . . . . . 15 TRP H . 17356 1 82 . 1 1 15 15 TRP HA H 1 4.13 0.02 . 1 . . . . . 15 TRP HA . 17356 1 83 . 1 1 15 15 TRP HB2 H 1 3.161 0.02 . 2 . . . . . 15 TRP HB2 . 17356 1 84 . 1 1 15 15 TRP HB3 H 1 3.135 0.02 . 2 . . . . . 15 TRP HB3 . 17356 1 85 . 1 1 15 15 TRP HD1 H 1 6.972 0.02 . 1 . . . . . 15 TRP HD1 . 17356 1 86 . 1 1 15 15 TRP HE1 H 1 10.279 0.02 . 1 . . . . . 15 TRP HE1 . 17356 1 87 . 1 1 15 15 TRP HE3 H 1 7.391 0.02 . 1 . . . . . 15 TRP HE3 . 17356 1 88 . 1 1 15 15 TRP HZ2 H 1 7.4 0.02 . 1 . . . . . 15 TRP HZ2 . 17356 1 89 . 1 1 15 15 TRP HZ3 H 1 6.917 0.02 . 1 . . . . . 15 TRP HZ3 . 17356 1 90 . 1 1 15 15 TRP HH2 H 1 7.003 0.02 . 1 . . . . . 15 TRP HH2 . 17356 1 91 . 1 1 16 16 SER H H 1 7.979 0.02 . 1 . . . . . 16 SER H . 17356 1 92 . 1 1 16 16 SER HA H 1 3.937 0.02 . 1 . . . . . 16 SER HA . 17356 1 93 . 1 1 16 16 SER HB2 H 1 3.793 0.02 . 2 . . . . . 16 SER HB2 . 17356 1 94 . 1 1 16 16 SER HB3 H 1 3.818 0.02 . 2 . . . . . 16 SER HB3 . 17356 1 95 . 1 1 17 17 LYS H H 1 7.63 0.02 . 1 . . . . . 17 LYS H . 17356 1 96 . 1 1 17 17 LYS HA H 1 4.014 0.02 . 1 . . . . . 17 LYS HA . 17356 1 97 . 1 1 17 17 LYS HB2 H 1 1.666 0.02 . 2 . . . . . 17 LYS HB2 . 17356 1 98 . 1 1 17 17 LYS HB3 H 1 1.597 0.02 . 2 . . . . . 17 LYS HB3 . 17356 1 99 . 1 1 17 17 LYS HG2 H 1 1.29 0.02 . 3 . . . . . 17 LYS HG2 . 17356 1 100 . 1 1 17 17 LYS HD2 H 1 1.465 0.02 . 3 . . . . . 17 LYS HD2 . 17356 1 101 . 1 1 17 17 LYS HD3 H 1 1.415 0.02 . 3 . . . . . 17 LYS HD3 . 17356 1 102 . 1 1 17 17 LYS HZ1 H 1 7.102 0.02 . 1 . . . . . 17 LYS QZ . 17356 1 103 . 1 1 17 17 LYS HZ2 H 1 7.102 0.02 . 1 . . . . . 17 LYS QZ . 17356 1 104 . 1 1 17 17 LYS HZ3 H 1 7.102 0.02 . 1 . . . . . 17 LYS QZ . 17356 1 105 . 1 1 18 18 GLY H H 1 7.833 0.02 . 1 . . . . . 18 GLY H . 17356 1 106 . 1 1 18 18 GLY HA2 H 1 3.515 0.02 . 2 . . . . . 18 GLY HA2 . 17356 1 107 . 1 1 19 19 TYR H H 1 7.635 0.02 . 1 . . . . . 19 TYR H . 17356 1 108 . 1 1 19 19 TYR HA H 1 4.122 0.02 . 1 . . . . . 19 TYR HA . 17356 1 109 . 1 1 19 19 TYR HB2 H 1 2.577 0.02 . 2 . . . . . 19 TYR HB2 . 17356 1 110 . 1 1 19 19 TYR HB3 H 1 2.329 0.02 . 2 . . . . . 19 TYR HB3 . 17356 1 111 . 1 1 19 19 TYR HD1 H 1 7.106 0.02 . 3 . . . . . 19 TYR HD1 . 17356 1 112 . 1 1 19 19 TYR HE1 H 1 6.711 0.02 . 3 . . . . . 19 TYR HE1 . 17356 1 stop_ save_