################################### # 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 21058 _Assigned_chem_shift_list.ID 1 _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 NOESY' 1 $sample_1 isotropic 21058 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21058 1 3 '2D DQF-COSY' 1 $sample_1 isotropic 21058 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 2 2 TRP HA H 1 4.967 0.003 . 1 . . . . . 2 TRP HA . 21058 1 2 . 1 1 2 2 TRP HB2 H 1 3.514 0.004 . . . . . . . 2 TRP HB2 . 21058 1 3 . 1 1 2 2 TRP HB3 H 1 3.456 0.003 . . . . . . . 2 TRP HB3 . 21058 1 4 . 1 1 2 2 TRP HD1 H 1 7.552 0.001 . 1 . . . . . 2 TRP HD1 . 21058 1 5 . 1 1 2 2 TRP HE1 H 1 10.855 0.001 . 1 . . . . . 2 TRP HE1 . 21058 1 6 . 1 1 2 2 TRP HE3 H 1 7.652 0.000 . 1 . . . . . 2 TRP HE3 . 21058 1 7 . 1 1 2 2 TRP HH2 H 1 7.239 0.004 . 1 . . . . . 2 TRP HH2 . 21058 1 8 . 1 1 2 2 TRP HZ2 H 1 7.609 0.002 . 1 . . . . . 2 TRP HZ2 . 21058 1 9 . 1 1 2 2 TRP HZ3 H 1 7.106 0.002 . 1 . . . . . 2 TRP HZ3 . 21058 1 10 . 1 1 3 3 LYS H H 1 9.094 0.002 . 1 . . . . . 3 LYS H . 21058 1 11 . 1 1 3 3 LYS HA H 1 4.369 0.002 . 1 . . . . . 3 LYS HA . 21058 1 12 . 1 1 3 3 LYS HB2 H 1 2.046 0.003 . . . . . . . 3 LYS HB2 . 21058 1 13 . 1 1 3 3 LYS HB3 H 1 2.046 0.003 . . . . . . . 3 LYS HB3 . 21058 1 14 . 1 1 3 3 LYS HD2 H 1 1.911 0.009 . . . . . . . 3 LYS HD2 . 21058 1 15 . 1 1 3 3 LYS HD3 H 1 1.911 0.009 . . . . . . . 3 LYS HD3 . 21058 1 16 . 1 1 3 3 LYS HE2 H 1 3.205 0.000 . . . . . . . 3 LYS HE2 . 21058 1 17 . 1 1 3 3 LYS HE3 H 1 3.205 0.000 . . . . . . . 3 LYS HE3 . 21058 1 18 . 1 1 3 3 LYS HG2 H 1 1.616 0.005 . . . . . . . 3 LYS HG2 . 21058 1 19 . 1 1 3 3 LYS HG3 H 1 1.616 0.005 . . . . . . . 3 LYS HG3 . 21058 1 20 . 1 1 4 4 ILE H H 1 8.283 0.002 . 1 . . . . . 4 ILE H . 21058 1 21 . 1 1 4 4 ILE HA H 1 4.118 0.003 . 1 . . . . . 4 ILE HA . 21058 1 22 . 1 1 4 4 ILE HB H 1 1.924 0.002 . 1 . . . . . 4 ILE HB . 21058 1 23 . 1 1 4 4 ILE HD11 H 1 0.793 0.002 . 1 . . . . . 4 ILE MD . 21058 1 24 . 1 1 4 4 ILE HD12 H 1 0.793 0.002 . 1 . . . . . 4 ILE MD . 21058 1 25 . 1 1 4 4 ILE HD13 H 1 0.793 0.002 . 1 . . . . . 4 ILE MD . 21058 1 26 . 1 1 4 4 ILE HG12 H 1 1.45 0.003 . . . . . . . 4 ILE HG12 . 21058 1 27 . 1 1 4 4 ILE HG13 H 1 1.253 0.003 . . . . . . . 4 ILE HG13 . 21058 1 28 . 1 1 4 4 ILE HG21 H 1 0.98 0.002 . 1 . . . . . 4 ILE MG . 21058 1 29 . 1 1 4 4 ILE HG22 H 1 0.98 0.002 . 1 . . . . . 4 ILE MG . 21058 1 30 . 1 1 4 4 ILE HG23 H 1 0.98 0.002 . 1 . . . . . 4 ILE MG . 21058 1 31 . 1 1 5 5 PHE H H 1 7.859 0.002 . 1 . . . . . 5 PHE H . 21058 1 32 . 1 1 5 5 PHE HA H 1 4.617 0.003 . 1 . . . . . 5 PHE HA . 21058 1 33 . 1 1 5 5 PHE HB2 H 1 3.467 0.003 . . . . . . . 5 PHE HB2 . 21058 1 34 . 1 1 5 5 PHE HB3 H 1 3.327 0.003 . . . . . . . 5 PHE HB3 . 21058 1 35 . 1 1 5 5 PHE HD1 H 1 7.519 0.004 . . . . . . . 5 PHE HD1 . 21058 1 36 . 1 1 5 5 PHE HD2 H 1 7.519 0.004 . . . . . . . 5 PHE HD2 . 21058 1 37 . 1 1 5 5 PHE HE1 H 1 7.433 0.003 . . . . . . . 5 PHE HE1 . 21058 1 38 . 1 1 5 5 PHE HE2 H 1 7.433 0.003 . . . . . . . 5 PHE HE2 . 21058 1 39 . 1 1 5 5 PHE HZ H 1 7.302 0.001 . 1 . . . . . 5 PHE HZ . 21058 1 40 . 1 1 6 6 LYS H H 1 8.174 0.003 . 1 . . . . . 6 LYS H . 21058 1 41 . 1 1 6 6 LYS HA H 1 4.358 0.002 . 1 . . . . . 6 LYS HA . 21058 1 42 . 1 1 6 6 LYS HB2 H 1 2.108 0.000 . . . . . . . 6 LYS HB2 . 21058 1 43 . 1 1 6 6 LYS HB3 H 1 2.108 0.000 . . . . . . . 6 LYS HB3 . 21058 1 44 . 1 1 6 6 LYS HD2 H 1 1.936 0.001 . . . . . . . 6 LYS HD2 . 21058 1 45 . 1 1 6 6 LYS HD3 H 1 1.936 0.001 . . . . . . . 6 LYS HD3 . 21058 1 46 . 1 1 6 6 LYS HE2 H 1 3.192 0.000 . . . . . . . 6 LYS HE2 . 21058 1 47 . 1 1 6 6 LYS HE3 H 1 3.192 0.000 . . . . . . . 6 LYS HE3 . 21058 1 48 . 1 1 6 6 LYS HG2 H 1 1.77 0.005 . . . . . . . 6 LYS HG2 . 21058 1 49 . 1 1 6 6 LYS HG3 H 1 1.696 0.007 . . . . . . . 6 LYS HG3 . 21058 1 50 . 1 1 7 7 LYS H H 1 7.956 0.003 . 1 . . . . . 7 LYS H . 21058 1 51 . 1 1 7 7 LYS HA H 1 4.521 0.002 . 1 . . . . . 7 LYS HA . 21058 1 52 . 1 1 7 7 LYS HB2 H 1 2.05 0.001 . . . . . . . 7 LYS HB2 . 21058 1 53 . 1 1 7 7 LYS HB3 H 1 2.05 0.001 . . . . . . . 7 LYS HB3 . 21058 1 54 . 1 1 7 7 LYS HD2 H 1 1.859 0.001 . . . . . . . 7 LYS HD2 . 21058 1 55 . 1 1 7 7 LYS HD3 H 1 1.859 0.001 . . . . . . . 7 LYS HD3 . 21058 1 56 . 1 1 7 7 LYS HE2 H 1 3.139 0.000 . . . . . . . 7 LYS HE2 . 21058 1 57 . 1 1 7 7 LYS HE3 H 1 3.139 0.000 . . . . . . . 7 LYS HE3 . 21058 1 58 . 1 1 7 7 LYS HG2 H 1 1.635 0.003 . . . . . . . 7 LYS HG2 . 21058 1 59 . 1 1 7 7 LYS HG3 H 1 1.635 0.003 . . . . . . . 7 LYS HG3 . 21058 1 60 . 1 1 8 8 ILE H H 1 7.949 0.003 . 1 . . . . . 8 ILE H . 21058 1 61 . 1 1 8 8 ILE HA H 1 4.207 0.002 . 1 . . . . . 8 ILE HA . 21058 1 62 . 1 1 8 8 ILE HB H 1 2.289 0.001 . 1 . . . . . 8 ILE HB . 21058 1 63 . 1 1 8 8 ILE HD11 H 1 1.121 0.006 . 1 . . . . . 8 ILE MD . 21058 1 64 . 1 1 8 8 ILE HD12 H 1 1.121 0.006 . 1 . . . . . 8 ILE MD . 21058 1 65 . 1 1 8 8 ILE HD13 H 1 1.121 0.006 . 1 . . . . . 8 ILE MD . 21058 1 66 . 1 1 8 8 ILE HG12 H 1 2.027 0.006 . . . . . . . 8 ILE HG12 . 21058 1 67 . 1 1 8 8 ILE HG13 H 1 1.848 0.003 . . . . . . . 8 ILE HG13 . 21058 1 68 . 1 1 8 8 ILE HG21 H 1 1.396 0.004 . 1 . . . . . 8 ILE MG . 21058 1 69 . 1 1 8 8 ILE HG22 H 1 1.396 0.004 . 1 . . . . . 8 ILE MG . 21058 1 70 . 1 1 8 8 ILE HG23 H 1 1.396 0.004 . 1 . . . . . 8 ILE MG . 21058 1 71 . 1 1 9 9 PRO HA H 1 4.435 0.003 . 1 . . . . . 9 PRO HA . 21058 1 72 . 1 1 9 9 PRO HB2 H 1 2.562 0.002 . . . . . . . 9 PRO HB2 . 21058 1 73 . 1 1 9 9 PRO HB3 H 1 2.285 0.002 . . . . . . . 9 PRO HB3 . 21058 1 74 . 1 1 9 9 PRO HD2 H 1 3.971 0.002 . . . . . . . 9 PRO HD2 . 21058 1 75 . 1 1 9 9 PRO HD3 H 1 3.819 0.003 . . . . . . . 9 PRO HD3 . 21058 1 76 . 1 1 9 9 PRO HG2 H 1 2.054 0.002 . . . . . . . 9 PRO HG2 . 21058 1 77 . 1 1 9 9 PRO HG3 H 1 2.054 0.002 . . . . . . . 9 PRO HG3 . 21058 1 78 . 1 1 10 10 LYS H H 1 8.008 0.001 . 1 . . . . . 10 LYS H . 21058 1 79 . 1 1 10 10 LYS HA H 1 4.22 0.003 . 1 . . . . . 10 LYS HA . 21058 1 80 . 1 1 10 10 LYS HB2 H 1 2.056 0.002 . . . . . . . 10 LYS HB2 . 21058 1 81 . 1 1 10 10 LYS HB3 H 1 2.056 0.002 . . . . . . . 10 LYS HB3 . 21058 1 82 . 1 1 10 10 LYS HD2 H 1 1.686 0.000 . . . . . . . 10 LYS HD2 . 21058 1 83 . 1 1 10 10 LYS HD3 H 1 1.686 0.000 . . . . . . . 10 LYS HD3 . 21058 1 84 . 1 1 10 10 LYS HE2 H 1 3.153 0.000 . . . . . . . 10 LYS HE2 . 21058 1 85 . 1 1 10 10 LYS HE3 H 1 3.153 0.000 . . . . . . . 10 LYS HE3 . 21058 1 86 . 1 1 10 10 LYS HG2 H 1 1.608 0.002 . . . . . . . 10 LYS HG2 . 21058 1 87 . 1 1 10 10 LYS HG3 H 1 1.608 0.002 . . . . . . . 10 LYS HG3 . 21058 1 88 . 1 1 11 11 PHE H H 1 8.279 0.002 . 1 . . . . . 11 PHE H . 21058 1 89 . 1 1 11 11 PHE HA H 1 4.669 0.002 . 1 . . . . . 11 PHE HA . 21058 1 90 . 1 1 11 11 PHE HB2 H 1 3.405 0.002 . . . . . . . 11 PHE HB2 . 21058 1 91 . 1 1 11 11 PHE HB3 H 1 3.405 0.002 . . . . . . . 11 PHE HB3 . 21058 1 92 . 1 1 11 11 PHE HD1 H 1 7.433 0.002 . . . . . . . 11 PHE HD1 . 21058 1 93 . 1 1 11 11 PHE HD2 H 1 7.433 0.002 . . . . . . . 11 PHE HD2 . 21058 1 94 . 1 1 11 11 PHE HE1 H 1 7.392 0.001 . . . . . . . 11 PHE HE1 . 21058 1 95 . 1 1 11 11 PHE HE2 H 1 7.392 0.001 . . . . . . . 11 PHE HE2 . 21058 1 96 . 1 1 11 11 PHE HZ H 1 7.303 0.000 . 1 . . . . . 11 PHE HZ . 21058 1 97 . 1 1 12 12 LEU H H 1 8.129 0.003 . 1 . . . . . 12 LEU H . 21058 1 98 . 1 1 12 12 LEU HA H 1 4.217 0.002 . 1 . . . . . 12 LEU HA . 21058 1 99 . 1 1 12 12 LEU HB2 H 1 1.863 0.005 . . . . . . . 12 LEU HB2 . 21058 1 100 . 1 1 12 12 LEU HB3 H 1 1.863 0.005 . . . . . . . 12 LEU HB3 . 21058 1 101 . 1 1 12 12 LEU HD11 H 1 1.049 0.004 . . . . . . . 12 LEU MD1 . 21058 1 102 . 1 1 12 12 LEU HD12 H 1 1.049 0.004 . . . . . . . 12 LEU MD1 . 21058 1 103 . 1 1 12 12 LEU HD13 H 1 1.049 0.004 . . . . . . . 12 LEU MD1 . 21058 1 104 . 1 1 12 12 LEU HD21 H 1 1.049 0.004 . . . . . . . 12 LEU MD2 . 21058 1 105 . 1 1 12 12 LEU HD22 H 1 1.049 0.004 . . . . . . . 12 LEU MD2 . 21058 1 106 . 1 1 12 12 LEU HD23 H 1 1.049 0.004 . . . . . . . 12 LEU MD2 . 21058 1 107 . 1 1 12 12 LEU HG H 1 1.677 0.005 . 1 . . . . . 12 LEU HG . 21058 1 108 . 1 1 13 13 HIS H H 1 8.204 0.002 . 1 . . . . . 13 HIS H . 21058 1 109 . 1 1 13 13 HIS HA H 1 4.611 0.002 . 1 . . . . . 13 HIS HA . 21058 1 110 . 1 1 13 13 HIS HB2 H 1 3.476 0.003 . . . . . . . 13 HIS HB2 . 21058 1 111 . 1 1 13 13 HIS HB3 H 1 3.476 0.003 . . . . . . . 13 HIS HB3 . 21058 1 112 . 1 1 13 13 HIS HD2 H 1 7.364 0.001 . 1 . . . . . 13 HIS HD2 . 21058 1 113 . 1 1 13 13 HIS HE1 H 1 8.476 0.001 . 1 . . . . . 13 HIS HE1 . 21058 1 114 . 1 1 14 14 SER H H 1 8.169 0.002 . 1 . . . . . 14 SER H . 21058 1 115 . 1 1 14 14 SER HA H 1 4.502 0.002 . 1 . . . . . 14 SER HA . 21058 1 116 . 1 1 14 14 SER HB2 H 1 4.147 0.004 . . . . . . . 14 SER HB2 . 21058 1 117 . 1 1 14 14 SER HB3 H 1 4.096 0.003 . . . . . . . 14 SER HB3 . 21058 1 118 . 1 1 15 15 ALA H H 1 8.257 0.004 . 1 . . . . . 15 ALA H . 21058 1 119 . 1 1 15 15 ALA HA H 1 4.305 0.001 . 1 . . . . . 15 ALA HA . 21058 1 120 . 1 1 15 15 ALA HB1 H 1 1.548 0.002 . 1 . . . . . 15 ALA MB . 21058 1 121 . 1 1 15 15 ALA HB2 H 1 1.548 0.002 . 1 . . . . . 15 ALA MB . 21058 1 122 . 1 1 15 15 ALA HB3 H 1 1.548 0.002 . 1 . . . . . 15 ALA MB . 21058 1 123 . 1 1 16 16 LYS H H 1 8.055 0.002 . 1 . . . . . 16 LYS H . 21058 1 124 . 1 1 16 16 LYS HA H 1 4.244 0.003 . 1 . . . . . 16 LYS HA . 21058 1 125 . 1 1 16 16 LYS HB2 H 1 1.997 0.005 . . . . . . . 16 LYS HB2 . 21058 1 126 . 1 1 16 16 LYS HB3 H 1 1.997 0.005 . . . . . . . 16 LYS HB3 . 21058 1 127 . 1 1 16 16 LYS HD2 H 1 1.853 0.001 . . . . . . . 16 LYS HD2 . 21058 1 128 . 1 1 16 16 LYS HD3 H 1 1.853 0.001 . . . . . . . 16 LYS HD3 . 21058 1 129 . 1 1 16 16 LYS HE2 H 1 3.119 0.000 . . . . . . . 16 LYS HE2 . 21058 1 130 . 1 1 16 16 LYS HE3 H 1 3.119 0.000 . . . . . . . 16 LYS HE3 . 21058 1 131 . 1 1 16 16 LYS HG2 H 1 1.658 0.004 . . . . . . . 16 LYS HG2 . 21058 1 132 . 1 1 16 16 LYS HG3 H 1 1.658 0.004 . . . . . . . 16 LYS HG3 . 21058 1 133 . 1 1 17 17 LYS H H 1 7.938 0.002 . 1 . . . . . 17 LYS H . 21058 1 134 . 1 1 17 17 LYS HA H 1 4.302 0.003 . 1 . . . . . 17 LYS HA . 21058 1 135 . 1 1 17 17 LYS HB2 H 1 1.852 0.002 . . . . . . . 17 LYS HB2 . 21058 1 136 . 1 1 17 17 LYS HB3 H 1 1.852 0.002 . . . . . . . 17 LYS HB3 . 21058 1 137 . 1 1 17 17 LYS HD2 H 1 1.756 0.005 . . . . . . . 17 LYS HD2 . 21058 1 138 . 1 1 17 17 LYS HD3 H 1 1.756 0.005 . . . . . . . 17 LYS HD3 . 21058 1 139 . 1 1 17 17 LYS HE2 H 1 3.057 0.000 . . . . . . . 17 LYS HE2 . 21058 1 140 . 1 1 17 17 LYS HE3 H 1 3.057 0.000 . . . . . . . 17 LYS HE3 . 21058 1 141 . 1 1 17 17 LYS HG2 H 1 1.402 0.001 . . . . . . . 17 LYS HG2 . 21058 1 142 . 1 1 17 17 LYS HG3 H 1 1.402 0.001 . . . . . . . 17 LYS HG3 . 21058 1 143 . 1 1 18 18 PHE H H 1 8.031 0.001 . 1 . . . . . 18 PHE H . 21058 1 144 . 1 1 18 18 PHE HA H 1 4.658 0.002 . 1 . . . . . 18 PHE HA . 21058 1 145 . 1 1 18 18 PHE HB2 H 1 3.415 0.002 . . . . . . . 18 PHE HB2 . 21058 1 146 . 1 1 18 18 PHE HB3 H 1 3.212 0.003 . . . . . . . 18 PHE HB3 . 21058 1 147 . 1 1 18 18 PHE HD1 H 1 7.475 0.000 . . . . . . . 18 PHE HD1 . 21058 1 148 . 1 1 18 18 PHE HD2 H 1 7.5 0.004 . . . . . . . 18 PHE HD2 . 21058 1 149 . 1 1 18 18 PHE HE1 H 1 7.254 0.003 . . . . . . . 18 PHE HE1 . 21058 1 150 . 1 1 18 18 PHE HE2 H 1 7.254 0.003 . . . . . . . 18 PHE HE2 . 21058 1 151 . 1 1 18 18 PHE HZ H 1 7.418 0.000 . 1 . . . . . 18 PHE HZ . 21058 1 stop_ save_