################################### # 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 19597 _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 TOCSY' 1 $sample_1 isotropic 19597 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 19597 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.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 LEU H H 1 8.083 0.001 . . . . . . 2 LEU H . 19597 1 2 . 1 1 2 2 LEU HA H 1 4.227 0.000 . . . . . . 2 LEU HA . 19597 1 3 . 1 1 2 2 LEU HB2 H 1 1.878 0.001 . . . . . . 2 LEU HB2 . 19597 1 4 . 1 1 2 2 LEU HB3 H 1 1.782 0.002 . . . . . . 2 LEU HB3 . 19597 1 5 . 1 1 2 2 LEU HD11 H 1 0.927 0.000 . . . . . . 2 LEU QD1 . 19597 1 6 . 1 1 2 2 LEU HD12 H 1 0.927 0.000 . . . . . . 2 LEU QD1 . 19597 1 7 . 1 1 2 2 LEU HD13 H 1 0.927 0.000 . . . . . . 2 LEU QD1 . 19597 1 8 . 1 1 2 2 LEU HD21 H 1 0.855 0.000 . . . . . . 2 LEU QD2 . 19597 1 9 . 1 1 2 2 LEU HD22 H 1 0.855 0.000 . . . . . . 2 LEU QD2 . 19597 1 10 . 1 1 2 2 LEU HD23 H 1 0.855 0.000 . . . . . . 2 LEU QD2 . 19597 1 11 . 1 1 2 2 LEU HG H 1 1.535 0.002 . . . . . . 2 LEU HG . 19597 1 12 . 1 1 3 3 TRP H H 1 7.658 0.004 . . . . . . 3 TRP H . 19597 1 13 . 1 1 3 3 TRP HA H 1 4.49 0.004 . . . . . . 3 TRP HA . 19597 1 14 . 1 1 3 3 TRP HB2 H 1 3.383 0.002 . . . . . . 3 TRP HB2 . 19597 1 15 . 1 1 3 3 TRP HB3 H 1 3.224 0.006 . . . . . . 3 TRP HB3 . 19597 1 16 . 1 1 3 3 TRP HD1 H 1 7.373 0.000 . . . . . . 3 TRP HD1 . 19597 1 17 . 1 1 3 3 TRP HE1 H 1 9.97 0.001 . . . . . . 3 TRP HE1 . 19597 1 18 . 1 1 3 3 TRP HE3 H 1 7.29 0.004 . . . . . . 3 TRP HE3 . 19597 1 19 . 1 1 3 3 TRP HH2 H 1 7.118 0.000 . . . . . . 3 TRP HH2 . 19597 1 20 . 1 1 3 3 TRP HZ2 H 1 7.164 0.003 . . . . . . 3 TRP HZ2 . 19597 1 21 . 1 1 3 3 TRP HZ3 H 1 6.994 0.001 . . . . . . 3 TRP HZ3 . 19597 1 22 . 1 1 4 4 GLY H H 1 8.025 0.001 . . . . . . 4 GLY H . 19597 1 23 . 1 1 4 4 GLY HA2 H 1 3.977 0.000 . . . . . . 4 GLY HA2 . 19597 1 24 . 1 1 4 4 GLY HA3 H 1 3.854 0.007 . . . . . . 4 GLY HA3 . 19597 1 25 . 1 1 5 5 LEU H H 1 8.047 0.001 . . . . . . 5 LEU H . 19597 1 26 . 1 1 5 5 LEU HA H 1 4.238 0.000 . . . . . . 5 LEU HA . 19597 1 27 . 1 1 5 5 LEU HB2 H 1 1.869 0.006 . . . . . . 5 LEU HB2 . 19597 1 28 . 1 1 5 5 LEU HB3 H 1 1.774 0.002 . . . . . . 5 LEU HB3 . 19597 1 29 . 1 1 5 5 LEU HD11 H 1 0.854 0.000 . . . . . . 5 LEU QD1 . 19597 1 30 . 1 1 5 5 LEU HD12 H 1 0.854 0.000 . . . . . . 5 LEU QD1 . 19597 1 31 . 1 1 5 5 LEU HD13 H 1 0.854 0.000 . . . . . . 5 LEU QD1 . 19597 1 32 . 1 1 5 5 LEU HD21 H 1 0.931 0.000 . . . . . . 5 LEU QD2 . 19597 1 33 . 1 1 5 5 LEU HD22 H 1 0.931 0.000 . . . . . . 5 LEU QD2 . 19597 1 34 . 1 1 5 5 LEU HD23 H 1 0.931 0.000 . . . . . . 5 LEU QD2 . 19597 1 35 . 1 1 5 5 LEU HG H 1 1.545 0.016 . . . . . . 5 LEU HG . 19597 1 36 . 1 1 6 6 ILE H H 1 8.101 0.001 . . . . . . 6 ILE H . 19597 1 37 . 1 1 6 6 ILE HA H 1 3.975 0.000 . . . . . . 6 ILE HA . 19597 1 38 . 1 1 6 6 ILE HB H 1 2.087 0.001 . . . . . . 6 ILE HB . 19597 1 39 . 1 1 6 6 ILE HD11 H 1 0.861 0.001 . . . . . . 6 ILE HD1 . 19597 1 40 . 1 1 6 6 ILE HD12 H 1 0.861 0.001 . . . . . . 6 ILE HD1 . 19597 1 41 . 1 1 6 6 ILE HD13 H 1 0.861 0.001 . . . . . . 6 ILE HD1 . 19597 1 42 . 1 1 6 6 ILE HG12 H 1 1.298 0.000 . . . . . . 6 ILE HG12 . 19597 1 43 . 1 1 6 6 ILE HG13 H 1 1.19 0.003 . . . . . . 6 ILE HG13 . 19597 1 44 . 1 1 6 6 ILE HG21 H 1 0.94 0.000 . . . . . . 6 ILE HG2 . 19597 1 45 . 1 1 6 6 ILE HG22 H 1 0.94 0.000 . . . . . . 6 ILE HG2 . 19597 1 46 . 1 1 6 6 ILE HG23 H 1 0.94 0.000 . . . . . . 6 ILE HG2 . 19597 1 47 . 1 1 7 7 PRO HD2 H 1 3.52 0.003 . . . . . . 7 PRO HD2 . 19597 1 48 . 1 1 7 7 PRO HD3 H 1 3.306 0.003 . . . . . . 7 PRO HD3 . 19597 1 49 . 1 1 8 8 GLY H H 1 7.674 0.001 . . . . . . 8 GLY H . 19597 1 50 . 1 1 8 8 GLY HA2 H 1 4.51 0.003 . . . . . . 8 GLY HA2 . 19597 1 51 . 1 1 9 9 ALA H H 1 7.999 0.002 . . . . . . 9 ALA H . 19597 1 52 . 1 1 9 9 ALA HA H 1 3.875 0.006 . . . . . . 9 ALA HA . 19597 1 53 . 1 1 9 9 ALA HB1 H 1 1.401 0.008 . . . . . . 9 ALA HB . 19597 1 54 . 1 1 9 9 ALA HB2 H 1 1.401 0.008 . . . . . . 9 ALA HB . 19597 1 55 . 1 1 9 9 ALA HB3 H 1 1.401 0.008 . . . . . . 9 ALA HB . 19597 1 56 . 1 1 10 10 ILE H H 1 8.252 0.001 . . . . . . 10 ILE H . 19597 1 57 . 1 1 10 10 ILE HA H 1 3.643 0.001 . . . . . . 10 ILE HA . 19597 1 58 . 1 1 10 10 ILE HB H 1 1.94 0.001 . . . . . . 10 ILE HB . 19597 1 59 . 1 1 10 10 ILE HD11 H 1 0.819 0.000 . . . . . . 10 ILE HD1 . 19597 1 60 . 1 1 10 10 ILE HD12 H 1 0.819 0.000 . . . . . . 10 ILE HD1 . 19597 1 61 . 1 1 10 10 ILE HD13 H 1 0.819 0.000 . . . . . . 10 ILE HD1 . 19597 1 62 . 1 1 10 10 ILE HG12 H 1 1.491 0.007 . . . . . . 10 ILE HG12 . 19597 1 63 . 1 1 10 10 ILE HG21 H 1 0.887 0.003 . . . . . . 10 ILE HG2 . 19597 1 64 . 1 1 10 10 ILE HG22 H 1 0.887 0.003 . . . . . . 10 ILE HG2 . 19597 1 65 . 1 1 10 10 ILE HG23 H 1 0.887 0.003 . . . . . . 10 ILE HG2 . 19597 1 66 . 1 1 11 11 SER H H 1 8.134 0.003 . . . . . . 11 SER H . 19597 1 67 . 1 1 11 11 SER HA H 1 4.166 0.009 . . . . . . 11 SER HA . 19597 1 68 . 1 1 11 11 SER HB2 H 1 3.955 0.003 . . . . . . 11 SER HB2 . 19597 1 69 . 1 1 12 12 ALA H H 1 7.972 0.002 . . . . . . 12 ALA H . 19597 1 70 . 1 1 12 12 ALA HA H 1 4.176 0.000 . . . . . . 12 ALA HA . 19597 1 71 . 1 1 12 12 ALA HB1 H 1 1.519 0.000 . . . . . . 12 ALA HB . 19597 1 72 . 1 1 12 12 ALA HB2 H 1 1.519 0.000 . . . . . . 12 ALA HB . 19597 1 73 . 1 1 12 12 ALA HB3 H 1 1.519 0.000 . . . . . . 12 ALA HB . 19597 1 74 . 1 1 13 13 VAL H H 1 8.263 0.001 . . . . . . 13 VAL H . 19597 1 75 . 1 1 13 13 VAL HA H 1 3.723 0.002 . . . . . . 13 VAL HA . 19597 1 76 . 1 1 13 13 VAL HB H 1 2.188 0.001 . . . . . . 13 VAL HB . 19597 1 77 . 1 1 13 13 VAL HG11 H 1 0.95 0.001 . . . . . . 13 VAL HG1 . 19597 1 78 . 1 1 13 13 VAL HG12 H 1 0.95 0.001 . . . . . . 13 VAL HG1 . 19597 1 79 . 1 1 13 13 VAL HG13 H 1 0.95 0.001 . . . . . . 13 VAL HG1 . 19597 1 80 . 1 1 13 13 VAL HG21 H 1 1.073 0.008 . . . . . . 13 VAL HG2 . 19597 1 81 . 1 1 13 13 VAL HG22 H 1 1.073 0.008 . . . . . . 13 VAL HG2 . 19597 1 82 . 1 1 13 13 VAL HG23 H 1 1.073 0.008 . . . . . . 13 VAL HG2 . 19597 1 83 . 1 1 14 14 THR H H 1 8.299 0.004 . . . . . . 14 THR H . 19597 1 84 . 1 1 14 14 THR HA H 1 4.295 0.002 . . . . . . 14 THR HA . 19597 1 85 . 1 1 14 14 THR HB H 1 3.886 0.002 . . . . . . 14 THR HB . 19597 1 86 . 1 1 14 14 THR HG1 H 1 4.694 0.008 . . . . . . 14 THR HG1 . 19597 1 87 . 1 1 14 14 THR HG21 H 1 1.278 0.004 . . . . . . 14 THR HG2 . 19597 1 88 . 1 1 14 14 THR HG22 H 1 1.278 0.004 . . . . . . 14 THR HG2 . 19597 1 89 . 1 1 14 14 THR HG23 H 1 1.278 0.004 . . . . . . 14 THR HG2 . 19597 1 90 . 1 1 15 15 SER H H 1 7.715 0.002 . . . . . . 15 SER H . 19597 1 91 . 1 1 15 15 SER HA H 1 4.269 0.003 . . . . . . 15 SER HA . 19597 1 92 . 1 1 15 15 SER HB2 H 1 3.978 0.000 . . . . . . 15 SER HB2 . 19597 1 93 . 1 1 15 15 SER HB3 H 1 3.947 0.002 . . . . . . 15 SER HB3 . 19597 1 94 . 1 1 16 16 LEU H H 1 7.599 0.001 . . . . . . 16 LEU H . 19597 1 95 . 1 1 16 16 LEU HA H 1 4.206 0.000 . . . . . . 16 LEU HA . 19597 1 96 . 1 1 16 16 LEU HB2 H 1 1.887 0.004 . . . . . . 16 LEU HB2 . 19597 1 97 . 1 1 16 16 LEU HB3 H 1 1.789 0.001 . . . . . . 16 LEU HB3 . 19597 1 98 . 1 1 16 16 LEU HD11 H 1 0.921 0.000 . . . . . . 16 LEU HD1 . 19597 1 99 . 1 1 16 16 LEU HD12 H 1 0.921 0.000 . . . . . . 16 LEU HD1 . 19597 1 100 . 1 1 16 16 LEU HD13 H 1 0.921 0.000 . . . . . . 16 LEU HD1 . 19597 1 101 . 1 1 16 16 LEU HD21 H 1 0.954 0.000 . . . . . . 16 LEU HD2 . 19597 1 102 . 1 1 16 16 LEU HD22 H 1 0.954 0.000 . . . . . . 16 LEU HD2 . 19597 1 103 . 1 1 16 16 LEU HD23 H 1 0.954 0.000 . . . . . . 16 LEU HD2 . 19597 1 104 . 1 1 16 16 LEU HG H 1 1.633 0.004 . . . . . . 16 LEU HG . 19597 1 105 . 1 1 17 17 ILE H H 1 7.516 0.002 . . . . . . 17 ILE H . 19597 1 106 . 1 1 17 17 ILE HA H 1 4.031 0.001 . . . . . . 17 ILE HA . 19597 1 107 . 1 1 17 17 ILE HB H 1 1.952 0.004 . . . . . . 17 ILE HB . 19597 1 108 . 1 1 17 17 ILE HD11 H 1 0.817 0.001 . . . . . . 17 ILE HD1 . 19597 1 109 . 1 1 17 17 ILE HD12 H 1 0.817 0.001 . . . . . . 17 ILE HD1 . 19597 1 110 . 1 1 17 17 ILE HD13 H 1 0.817 0.001 . . . . . . 17 ILE HD1 . 19597 1 111 . 1 1 17 17 ILE HG12 H 1 1.252 0.003 . . . . . . 17 ILE HG12 . 19597 1 112 . 1 1 17 17 ILE HG13 H 1 1.199 0.000 . . . . . . 17 ILE HG13 . 19597 1 113 . 1 1 17 17 ILE HG21 H 1 0.916 0.002 . . . . . . 17 ILE HG2 . 19597 1 114 . 1 1 17 17 ILE HG22 H 1 0.916 0.002 . . . . . . 17 ILE HG2 . 19597 1 115 . 1 1 17 17 ILE HG23 H 1 0.916 0.002 . . . . . . 17 ILE HG2 . 19597 1 116 . 1 1 18 18 LYS H H 1 7.92 0.012 . . . . . . 18 LYS H . 19597 1 117 . 1 1 18 18 LYS HA H 1 4.27 0.002 . . . . . . 18 LYS HA . 19597 1 118 . 1 1 18 18 LYS HB2 H 1 1.945 0.002 . . . . . . 18 LYS HB2 . 19597 1 119 . 1 1 18 18 LYS HB3 H 1 1.853 0.000 . . . . . . 18 LYS HB3 . 19597 1 120 . 1 1 18 18 LYS HD2 H 1 1.642 0.000 . . . . . . 18 LYS HD2 . 19597 1 121 . 1 1 18 18 LYS HE2 H 1 2.771 0.000 . . . . . . 18 LYS HE2 . 19597 1 122 . 1 1 18 18 LYS HE3 H 1 2.963 0.004 . . . . . . 18 LYS HE3 . 19597 1 123 . 1 1 18 18 LYS HG2 H 1 1.512 0.004 . . . . . . 18 LYS HG2 . 19597 1 124 . 1 1 18 18 LYS HG3 H 1 1.418 0.004 . . . . . . 18 LYS HG3 . 19597 1 125 . 1 1 19 19 LYS H H 1 7.78 0.002 . . . . . . 19 LYS H . 19597 1 126 . 1 1 19 19 LYS HA H 1 4.251 0.000 . . . . . . 19 LYS HA . 19597 1 127 . 1 1 19 19 LYS HB2 H 1 1.879 0.000 . . . . . . 19 LYS HB2 . 19597 1 128 . 1 1 19 19 LYS HB3 H 1 1.802 0.001 . . . . . . 19 LYS HB3 . 19597 1 129 . 1 1 19 19 LYS HD2 H 1 1.658 0.000 . . . . . . 19 LYS HD2 . 19597 1 130 . 1 1 19 19 LYS HD3 H 1 1.581 0.003 . . . . . . 19 LYS HD3 . 19597 1 131 . 1 1 19 19 LYS HE3 H 1 3.011 0.000 . . . . . . 19 LYS HE3 . 19597 1 132 . 1 1 19 19 LYS HG3 H 1 1.435 0.000 . . . . . . 19 LYS HG3 . 19597 1 stop_ save_