################################### # 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 15115 _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' . . . 15115 1 2 '2D DQF-COSY' . . . 15115 1 3 '2D 1H-1H NOESY' . . . 15115 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 1 1 ARG HA H 1 4.183 0.004 . . . . . . 1 ARG HA . 15115 1 2 . 1 1 1 1 ARG HB2 H 1 1.546 0.004 . . . . . . 1 ARG HB2 . 15115 1 3 . 1 1 1 1 ARG HG2 H 1 1.768 0.004 . . . . . . 1 ARG HG2 . 15115 1 4 . 1 1 1 1 ARG HD2 H 1 3.074 0.005 . . . . . . 1 ARG HD2 . 15115 1 5 . 1 1 1 1 ARG HE H 1 7.173 0.004 . . . . . . 1 ARG HE . 15115 1 6 . 1 1 2 2 TRP H H 1 8.877 0.003 . . . . . . 2 TRP H . 15115 1 7 . 1 1 2 2 TRP HA H 1 4.747 0.005 . . . . . . 2 TRP HA . 15115 1 8 . 1 1 2 2 TRP HB2 H 1 2.729 0.000 . . . . . . 2 TRP HB2 . 15115 1 9 . 1 1 2 2 TRP HB3 H 1 2.502 0.005 . . . . . . 2 TRP HB3 . 15115 1 10 . 1 1 2 2 TRP HD1 H 1 6.885 0.003 . . . . . . 2 TRP HD1 . 15115 1 11 . 1 1 2 2 TRP HE1 H 1 10.015 0.004 . . . . . . 2 TRP HE1 . 15115 1 12 . 1 1 2 2 TRP HE3 H 1 7.525 0.002 . . . . . . 2 TRP HE3 . 15115 1 13 . 1 1 2 2 TRP HZ2 H 1 7.384 0.004 . . . . . . 2 TRP HZ2 . 15115 1 14 . 1 1 2 2 TRP HZ3 H 1 7.116 0.002 . . . . . . 2 TRP HZ3 . 15115 1 15 . 1 1 2 2 TRP HH2 H 1 7.145 0.004 . . . . . . 2 TRP HH2 . 15115 1 16 . 1 1 3 3 CYS H H 1 7.992 0.000 . . . . . . 3 CYS H . 15115 1 17 . 1 1 3 3 CYS HA H 1 5.571 0.002 . . . . . . 3 CYS HA . 15115 1 18 . 1 1 3 3 CYS HB2 H 1 2.725 0.000 . . . . . . 3 CYS HB2 . 15115 1 19 . 1 1 3 3 CYS HB3 H 1 2.351 0.001 . . . . . . 3 CYS HB3 . 15115 1 20 . 1 1 4 4 VAL H H 1 9.000 0.004 . . . . . . 4 VAL H . 15115 1 21 . 1 1 4 4 VAL HA H 1 4.423 0.004 . . . . . . 4 VAL HA . 15115 1 22 . 1 1 4 4 VAL HB H 1 2.248 0.003 . . . . . . 4 VAL HB . 15115 1 23 . 1 1 4 4 VAL HG21 H 1 0.994 0.006 . . . . . . 4 VAL HG2 . 15115 1 24 . 1 1 4 4 VAL HG22 H 1 0.994 0.006 . . . . . . 4 VAL HG2 . 15115 1 25 . 1 1 4 4 VAL HG23 H 1 0.994 0.006 . . . . . . 4 VAL HG2 . 15115 1 26 . 1 1 5 5 TYR H H 1 8.501 0.005 . . . . . . 5 TYR H . 15115 1 27 . 1 1 5 5 TYR HA H 1 5.103 0.002 . . . . . . 5 TYR HA . 15115 1 28 . 1 1 5 5 TYR HB2 H 1 2.741 0.005 . . . . . . 5 TYR HB2 . 15115 1 29 . 1 1 5 5 TYR HB3 H 1 2.508 0.004 . . . . . . 5 TYR HB3 . 15115 1 30 . 1 1 5 5 TYR HD1 H 1 6.931 0.002 . . . . . . 5 TYR HD1 . 15115 1 31 . 1 1 5 5 TYR HE1 H 1 6.734 0.015 . . . . . . 5 TYR HE1 . 15115 1 32 . 1 1 6 6 ALA H H 1 8.851 0.005 . . . . . . 6 ALA H . 15115 1 33 . 1 1 6 6 ALA HA H 1 4.542 0.004 . . . . . . 6 ALA HA . 15115 1 34 . 1 1 6 6 ALA HB1 H 1 1.089 0.004 . . . . . . 6 ALA HB . 15115 1 35 . 1 1 6 6 ALA HB2 H 1 1.089 0.004 . . . . . . 6 ALA HB . 15115 1 36 . 1 1 6 6 ALA HB3 H 1 1.089 0.004 . . . . . . 6 ALA HB . 15115 1 37 . 1 1 7 7 TYR H H 1 8.550 0.004 . . . . . . 7 TYR H . 15115 1 38 . 1 1 7 7 TYR HA H 1 5.648 0.004 . . . . . . 7 TYR HA . 15115 1 39 . 1 1 7 7 TYR HB2 H 1 2.774 0.007 . . . . . . 7 TYR HB2 . 15115 1 40 . 1 1 7 7 TYR HD1 H 1 6.966 0.001 . . . . . . 7 TYR HD1 . 15115 1 41 . 1 1 7 7 TYR HE1 H 1 6.777 0.002 . . . . . . 7 TYR HE1 . 15115 1 42 . 1 1 8 8 VAL H H 1 9.307 0.004 . . . . . . 8 VAL H . 15115 1 43 . 1 1 8 8 VAL HA H 1 4.581 0.001 . . . . . . 8 VAL HA . 15115 1 44 . 1 1 8 8 VAL HB H 1 2.077 0.002 . . . . . . 8 VAL HB . 15115 1 45 . 1 1 8 8 VAL HG11 H 1 0.874 0.000 . . . . . . 8 VAL QQG . 15115 1 46 . 1 1 8 8 VAL HG12 H 1 0.874 0.000 . . . . . . 8 VAL QQG . 15115 1 47 . 1 1 8 8 VAL HG13 H 1 0.874 0.000 . . . . . . 8 VAL QQG . 15115 1 48 . 1 1 8 8 VAL HG21 H 1 0.874 0.000 . . . . . . 8 VAL QQG . 15115 1 49 . 1 1 8 8 VAL HG22 H 1 0.874 0.000 . . . . . . 8 VAL QQG . 15115 1 50 . 1 1 8 8 VAL HG23 H 1 0.874 0.000 . . . . . . 8 VAL QQG . 15115 1 51 . 1 1 9 9 ARG H H 1 8.712 0.002 . . . . . . 9 ARG H . 15115 1 52 . 1 1 9 9 ARG HA H 1 5.014 0.005 . . . . . . 9 ARG HA . 15115 1 53 . 1 1 9 9 ARG HB2 H 1 1.657 0.004 . . . . . . 9 ARG HB2 . 15115 1 54 . 1 1 9 9 ARG HG2 H 1 1.324 0.004 . . . . . . 9 ARG HG2 . 15115 1 55 . 1 1 9 9 ARG HD2 H 1 3.066 0.000 . . . . . . 9 ARG HD2 . 15115 1 56 . 1 1 9 9 ARG HE H 1 7.398 0.004 . . . . . . 9 ARG HE . 15115 1 57 . 1 1 10 10 ILE H H 1 9.156 0.002 . . . . . . 10 ILE H . 15115 1 58 . 1 1 10 10 ILE HA H 1 4.283 0.004 . . . . . . 10 ILE HA . 15115 1 59 . 1 1 10 10 ILE HB H 1 1.778 0.002 . . . . . . 10 ILE HB . 15115 1 60 . 1 1 10 10 ILE HG13 H 1 1.038 0.000 . . . . . . 10 ILE HG13 . 15115 1 61 . 1 1 10 10 ILE HG21 H 1 0.894 0.002 . . . . . . 10 ILE QG2 . 15115 1 62 . 1 1 10 10 ILE HG22 H 1 0.894 0.002 . . . . . . 10 ILE QG2 . 15115 1 63 . 1 1 10 10 ILE HG23 H 1 0.894 0.002 . . . . . . 10 ILE QG2 . 15115 1 64 . 1 1 10 10 ILE HD11 H 1 0.799 0.002 . . . . . . 10 ILE HD1 . 15115 1 65 . 1 1 10 10 ILE HD12 H 1 0.799 0.002 . . . . . . 10 ILE HD1 . 15115 1 66 . 1 1 10 10 ILE HD13 H 1 0.799 0.002 . . . . . . 10 ILE HD1 . 15115 1 67 . 1 1 11 11 ARG H H 1 9.660 0.002 . . . . . . 11 ARG H . 15115 1 68 . 1 1 11 11 ARG HA H 1 3.872 0.004 . . . . . . 11 ARG HA . 15115 1 69 . 1 1 11 11 ARG HB2 H 1 1.889 0.006 . . . . . . 11 ARG HB2 . 15115 1 70 . 1 1 11 11 ARG HB3 H 1 2.048 0.002 . . . . . . 11 ARG HB3 . 15115 1 71 . 1 1 11 11 ARG HG2 H 1 1.664 0.003 . . . . . . 11 ARG HG2 . 15115 1 72 . 1 1 11 11 ARG HD2 H 1 3.242 0.004 . . . . . . 11 ARG HD2 . 15115 1 73 . 1 1 11 11 ARG HE H 1 7.302 0.001 . . . . . . 11 ARG HE . 15115 1 74 . 1 1 12 12 GLY H H 1 8.574 0.004 . . . . . . 12 GLY H . 15115 1 75 . 1 1 12 12 GLY HA2 H 1 4.252 0.003 . . . . . . 12 GLY HA1 . 15115 1 76 . 1 1 12 12 GLY HA3 H 1 3.549 0.004 . . . . . . 12 GLY HA2 . 15115 1 77 . 1 1 13 13 VAL H H 1 7.850 0.003 . . . . . . 13 VAL H . 15115 1 78 . 1 1 13 13 VAL HA H 1 4.257 0.001 . . . . . . 13 VAL HA . 15115 1 79 . 1 1 13 13 VAL HB H 1 2.097 0.003 . . . . . . 13 VAL HB . 15115 1 80 . 1 1 13 13 VAL HG11 H 1 0.943 0.007 . . . . . . 13 VAL QQG . 15115 1 81 . 1 1 13 13 VAL HG12 H 1 0.943 0.007 . . . . . . 13 VAL QQG . 15115 1 82 . 1 1 13 13 VAL HG13 H 1 0.943 0.007 . . . . . . 13 VAL QQG . 15115 1 83 . 1 1 13 13 VAL HG21 H 1 0.943 0.007 . . . . . . 13 VAL QQG . 15115 1 84 . 1 1 13 13 VAL HG22 H 1 0.943 0.007 . . . . . . 13 VAL QQG . 15115 1 85 . 1 1 13 13 VAL HG23 H 1 0.943 0.007 . . . . . . 13 VAL QQG . 15115 1 86 . 1 1 14 14 LEU H H 1 8.721 0.004 . . . . . . 14 LEU H . 15115 1 87 . 1 1 14 14 LEU HA H 1 4.566 0.002 . . . . . . 14 LEU HA . 15115 1 88 . 1 1 14 14 LEU HB2 H 1 1.529 0.004 . . . . . . 14 LEU HB2 . 15115 1 89 . 1 1 14 14 LEU HG H 1 1.536 0.004 . . . . . . 14 LEU HG . 15115 1 90 . 1 1 14 14 LEU HD11 H 1 0.776 0.004 . . . . . . 14 LEU HD1 . 15115 1 91 . 1 1 14 14 LEU HD12 H 1 0.776 0.004 . . . . . . 14 LEU HD1 . 15115 1 92 . 1 1 14 14 LEU HD13 H 1 0.776 0.004 . . . . . . 14 LEU HD1 . 15115 1 93 . 1 1 15 15 VAL H H 1 9.502 0.002 . . . . . . 15 VAL H . 15115 1 94 . 1 1 15 15 VAL HA H 1 4.307 0.003 . . . . . . 15 VAL HA . 15115 1 95 . 1 1 15 15 VAL HB H 1 2.130 0.002 . . . . . . 15 VAL HB . 15115 1 96 . 1 1 15 15 VAL HG21 H 1 0.902 0.002 . . . . . . 15 VAL HG2 . 15115 1 97 . 1 1 15 15 VAL HG22 H 1 0.902 0.002 . . . . . . 15 VAL HG2 . 15115 1 98 . 1 1 15 15 VAL HG23 H 1 0.902 0.002 . . . . . . 15 VAL HG2 . 15115 1 99 . 1 1 16 16 ARG H H 1 8.572 0.002 . . . . . . 16 ARG H . 15115 1 100 . 1 1 16 16 ARG HA H 1 4.639 0.000 . . . . . . 16 ARG HA . 15115 1 101 . 1 1 16 16 ARG HB2 H 1 1.208 0.003 . . . . . . 16 ARG HB2 . 15115 1 102 . 1 1 16 16 ARG HB3 H 1 0.908 0.004 . . . . . . 16 ARG HB3 . 15115 1 103 . 1 1 16 16 ARG HG2 H 1 1.473 0.005 . . . . . . 16 ARG HG2 . 15115 1 104 . 1 1 16 16 ARG HG3 H 1 1.695 0.004 . . . . . . 16 ARG HG3 . 15115 1 105 . 1 1 16 16 ARG HD2 H 1 2.527 0.002 . . . . . . 16 ARG HD2 . 15115 1 106 . 1 1 16 16 ARG HD3 H 1 2.825 0.004 . . . . . . 16 ARG HD3 . 15115 1 107 . 1 1 16 16 ARG HE H 1 6.727 0.004 . . . . . . 16 ARG HE . 15115 1 108 . 1 1 17 17 TYR H H 1 9.323 0.005 . . . . . . 17 TYR H . 15115 1 109 . 1 1 17 17 TYR HA H 1 4.930 0.008 . . . . . . 17 TYR HA . 15115 1 110 . 1 1 17 17 TYR HB2 H 1 2.925 0.007 . . . . . . 17 TYR HB2 . 15115 1 111 . 1 1 17 17 TYR HD1 H 1 6.971 0.003 . . . . . . 17 TYR HD1 . 15115 1 112 . 1 1 17 17 TYR HE1 H 1 6.584 0.004 . . . . . . 17 TYR HE1 . 15115 1 113 . 1 1 18 18 ARG H H 1 8.675 0.002 . . . . . . 18 ARG H . 15115 1 114 . 1 1 18 18 ARG HA H 1 4.513 0.001 . . . . . . 18 ARG HA . 15115 1 115 . 1 1 18 18 ARG HB2 H 1 1.210 0.002 . . . . . . 18 ARG HB2 . 15115 1 116 . 1 1 18 18 ARG HB3 H 1 1.677 0.005 . . . . . . 18 ARG HB3 . 15115 1 117 . 1 1 18 18 ARG HG2 H 1 1.418 0.004 . . . . . . 18 ARG HG2 . 15115 1 118 . 1 1 18 18 ARG HG3 H 1 0.915 0.004 . . . . . . 18 ARG HG3 . 15115 1 119 . 1 1 18 18 ARG HD2 H 1 2.893 0.002 . . . . . . 18 ARG HD2 . 15115 1 120 . 1 1 18 18 ARG HE H 1 6.927 0.003 . . . . . . 18 ARG HE . 15115 1 121 . 1 1 19 19 ARG H H 1 8.847 0.003 . . . . . . 19 ARG H . 15115 1 122 . 1 1 19 19 ARG HA H 1 4.553 0.006 . . . . . . 19 ARG HA . 15115 1 123 . 1 1 19 19 ARG HB2 H 1 1.487 0.005 . . . . . . 19 ARG HB2 . 15115 1 124 . 1 1 19 19 ARG HB3 H 1 1.332 0.004 . . . . . . 19 ARG HB3 . 15115 1 125 . 1 1 19 19 ARG HG2 H 1 1.673 0.009 . . . . . . 19 ARG HG2 . 15115 1 126 . 1 1 19 19 ARG HE H 1 6.966 0.002 . . . . . . 19 ARG HE . 15115 1 127 . 1 1 20 20 CYS H H 1 8.538 0.007 . . . . . . 20 CYS H . 15115 1 128 . 1 1 20 20 CYS HA H 1 5.785 0.005 . . . . . . 20 CYS HA . 15115 1 129 . 1 1 20 20 CYS HB2 H 1 2.912 0.004 . . . . . . 20 CYS HB2 . 15115 1 130 . 1 1 20 20 CYS HB3 H 1 2.761 0.005 . . . . . . 20 CYS HB3 . 15115 1 131 . 1 1 21 21 TRP H H 1 9.083 0.002 . . . . . . 21 TRP H . 15115 1 132 . 1 1 21 21 TRP HA H 1 4.568 0.000 . . . . . . 21 TRP HA . 15115 1 133 . 1 1 21 21 TRP HB2 H 1 3.321 0.005 . . . . . . 21 TRP HB2 . 15115 1 134 . 1 1 21 21 TRP HB3 H 1 3.091 0.005 . . . . . . 21 TRP HB3 . 15115 1 135 . 1 1 21 21 TRP HD1 H 1 7.164 0.004 . . . . . . 21 TRP HD1 . 15115 1 136 . 1 1 21 21 TRP HE1 H 1 9.903 0.004 . . . . . . 21 TRP HE1 . 15115 1 137 . 1 1 21 21 TRP HE3 H 1 7.313 0.005 . . . . . . 21 TRP HE3 . 15115 1 138 . 1 1 21 21 TRP HZ2 H 1 7.286 0.005 . . . . . . 21 TRP HZ2 . 15115 1 139 . 1 1 21 21 TRP HZ3 H 1 6.926 0.004 . . . . . . 21 TRP HZ3 . 15115 1 140 . 1 1 21 21 TRP HH2 H 1 7.087 0.004 . . . . . . 21 TRP HH2 . 15115 1 stop_ save_