################################### # 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 20062 _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 2 '2D 1H-1H TOCSY' . . . 20062 1 3 '2D 1H-1H NOESY' . . . 20062 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $xwinnmr . . 20062 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 GLU H H 1 8.131 0.001 . 1 . . . . 1 GLU HN . 20062 1 2 . 1 1 1 1 GLU HA H 1 3.793 0.001 . 1 . . . . 1 GLU HA . 20062 1 3 . 1 1 1 1 GLU HB2 H 1 2.325 0.001 . 1 . . . . 1 GLU QB . 20062 1 4 . 1 1 1 1 GLU HB3 H 1 2.325 0.001 . 1 . . . . 1 GLU QB . 20062 1 5 . 1 1 1 1 GLU HG2 H 1 1.903 0.001 . 1 . . . . 1 GLU QG . 20062 1 6 . 1 1 1 1 GLU HG3 H 1 1.903 0.001 . 1 . . . . 1 GLU QG . 20062 1 7 . 1 1 2 2 ASN H H 1 8.763 0.001 . 1 . . . . 2 ASN HN . 20062 1 8 . 1 1 2 2 ASN HA H 1 4.847 0.001 . 1 . . . . 2 ASN HA . 20062 1 9 . 1 1 2 2 ASN HB2 H 1 2.545 0.001 . 2 . . . . 2 ASN HB2 . 20062 1 10 . 1 1 2 2 ASN HB3 H 1 2.406 0.001 . 2 . . . . 2 ASN HB3 . 20062 1 11 . 1 1 2 2 ASN HD21 H 1 7.017 0.002 . 2 . . . . 2 ASN HD21 . 20062 1 12 . 1 1 2 2 ASN HD22 H 1 7.503 0.001 . 2 . . . . 2 ASN HD22 . 20062 1 13 . 1 1 3 3 PRO HA H 1 4.405 0.002 . 1 . . . . 3 PRO HA . 20062 1 14 . 1 1 3 3 PRO HB2 H 1 1.998 0.002 . 2 . . . . 3 PRO HB2 . 20062 1 15 . 1 1 3 3 PRO HB3 H 1 1.872 0.001 . 2 . . . . 3 PRO HB3 . 20062 1 16 . 1 1 3 3 PRO HD2 H 1 3.657 0.001 . 2 . . . . 3 PRO HD2 . 20062 1 17 . 1 1 3 3 PRO HD3 H 1 3.627 0.001 . 2 . . . . 3 PRO HD3 . 20062 1 18 . 1 1 3 3 PRO HG2 H 1 1.817 0.002 . 1 . . . . 3 PRO QG . 20062 1 19 . 1 1 3 3 PRO HG3 H 1 1.817 0.002 . 1 . . . . 3 PRO QG . 20062 1 20 . 1 1 4 4 VAL H H 1 7.801 0.003 . 1 . . . . 4 VAL HN . 20062 1 21 . 1 1 4 4 VAL HA H 1 4.053 0.001 . 1 . . . . 4 VAL HA . 20062 1 22 . 1 1 4 4 VAL HB H 1 1.955 0.001 . 1 . . . . 4 VAL HB . 20062 1 23 . 1 1 4 4 VAL HG11 H 1 0.780 0.001 . 1 . . . . 4 VAL QQG . 20062 1 24 . 1 1 4 4 VAL HG12 H 1 0.780 0.001 . 1 . . . . 4 VAL QQG . 20062 1 25 . 1 1 4 4 VAL HG13 H 1 0.780 0.001 . 1 . . . . 4 VAL QQG . 20062 1 26 . 1 1 4 4 VAL HG21 H 1 0.780 0.001 . 1 . . . . 4 VAL QQG . 20062 1 27 . 1 1 4 4 VAL HG22 H 1 0.780 0.001 . 1 . . . . 4 VAL QQG . 20062 1 28 . 1 1 4 4 VAL HG23 H 1 0.780 0.001 . 1 . . . . 4 VAL QQG . 20062 1 29 . 1 1 5 5 VAL H H 1 7.584 0.001 . 1 . . . . 5 VAL HN . 20062 1 30 . 1 1 5 5 VAL HA H 1 4.060 0.001 . 1 . . . . 5 VAL HA . 20062 1 31 . 1 1 5 5 VAL HB H 1 1.851 0.001 . 1 . . . . 5 VAL HB . 20062 1 32 . 1 1 5 5 VAL HG11 H 1 0.731 0.001 . 1 . . . . 5 VAL QQG . 20062 1 33 . 1 1 5 5 VAL HG12 H 1 0.731 0.001 . 1 . . . . 5 VAL QQG . 20062 1 34 . 1 1 5 5 VAL HG13 H 1 0.731 0.001 . 1 . . . . 5 VAL QQG . 20062 1 35 . 1 1 5 5 VAL HG21 H 1 0.731 0.001 . 1 . . . . 5 VAL QQG . 20062 1 36 . 1 1 5 5 VAL HG22 H 1 0.731 0.001 . 1 . . . . 5 VAL QQG . 20062 1 37 . 1 1 5 5 VAL HG23 H 1 0.731 0.001 . 1 . . . . 5 VAL QQG . 20062 1 38 . 1 1 6 6 HIS H H 1 8.130 0.004 . 1 . . . . 6 HIS HN . 20062 1 39 . 1 1 6 6 HIS HA H 1 4.566 0.001 . 1 . . . . 6 HIS HA . 20062 1 40 . 1 1 6 6 HIS HB2 H 1 2.934 0.001 . 2 . . . . 6 HIS HB2 . 20062 1 41 . 1 1 6 6 HIS HB3 H 1 2.822 0.002 . 2 . . . . 6 HIS HB3 . 20062 1 42 . 1 1 6 6 HIS HD2 H 1 7.187 0.002 . 1 . . . . 6 HIS HD2 . 20062 1 43 . 1 1 6 6 HIS HE1 H 1 8.904 0.001 . 1 . . . . 6 HIS HE1 . 20062 1 44 . 1 1 7 7 PHE H H 1 7.922 0.001 . 1 . . . . 7 PHE HN . 20062 1 45 . 1 1 7 7 PHE HA H 1 4.531 0.001 . 1 . . . . 7 PHE HA . 20062 1 46 . 1 1 7 7 PHE HB2 H 1 2.979 0.001 . 2 . . . . 7 PHE HB2 . 20062 1 47 . 1 1 7 7 PHE HB3 H 1 2.740 0.003 . 2 . . . . 7 PHE HB3 . 20062 1 48 . 1 1 7 7 PHE HD1 H 1 7.168 0.001 . 3 . . . . 7 PHE HD1 . 20062 1 49 . 1 1 7 7 PHE HE1 H 1 7.179 0.001 . 3 . . . . 7 PHE HE1 . 20062 1 50 . 1 1 7 7 PHE HZ H 1 7.170 0.001 . 1 . . . . 7 PHE HZ . 20062 1 51 . 1 1 8 8 PHE H H 1 8.286 0.002 . 1 . . . . 8 PHE HN . 20062 1 52 . 1 1 8 8 PHE HA H 1 4.570 0.001 . 1 . . . . 8 PHE HA . 20062 1 53 . 1 1 8 8 PHE HB2 H 1 3.030 0.001 . 2 . . . . 8 PHE HB2 . 20062 1 54 . 1 1 8 8 PHE HB3 H 1 2.818 0.003 . 2 . . . . 8 PHE HB3 . 20062 1 55 . 1 1 8 8 PHE HD1 H 1 7.230 0.002 . 3 . . . . 8 PHE HD1 . 20062 1 56 . 1 1 8 8 PHE HE1 H 1 7.250 0.001 . 3 . . . . 8 PHE HE1 . 20062 1 57 . 1 1 8 8 PHE HZ H 1 7.241 0.001 . 1 . . . . 8 PHE HZ . 20062 1 58 . 1 1 9 9 LYS H H 1 8.160 0.001 . 1 . . . . 9 LYS HN . 20062 1 59 . 1 1 9 9 LYS HA H 1 4.320 0.002 . 1 . . . . 9 LYS HA . 20062 1 60 . 1 1 9 9 LYS HB2 H 1 1.648 0.001 . 2 . . . . 9 LYS HB2 . 20062 1 61 . 1 1 9 9 LYS HB3 H 1 1.526 0.005 . 2 . . . . 9 LYS HB3 . 20062 1 62 . 1 1 9 9 LYS HD2 H 1 1.501 0.002 . 4 . . . . 9 LYS QD . 20062 1 63 . 1 1 9 9 LYS HD3 H 1 1.501 0.002 . 4 . . . . 9 LYS QD . 20062 1 64 . 1 1 9 9 LYS HE2 H 1 2.743 0.001 . 1 . . . . 9 LYS QE . 20062 1 65 . 1 1 9 9 LYS HE3 H 1 2.743 0.001 . 1 . . . . 9 LYS QE . 20062 1 66 . 1 1 9 9 LYS HG2 H 1 1.300 0.002 . 4 . . . . 9 LYS QG . 20062 1 67 . 1 1 9 9 LYS HG3 H 1 1.300 0.002 . 4 . . . . 9 LYS QG . 20062 1 68 . 1 1 9 9 LYS HZ1 H 1 7.737 0.001 . 1 . . . . 9 LYS QZ . 20062 1 69 . 1 1 9 9 LYS HZ2 H 1 7.737 0.001 . 1 . . . . 9 LYS QZ . 20062 1 70 . 1 1 9 9 LYS HZ3 H 1 7.737 0.001 . 1 . . . . 9 LYS QZ . 20062 1 71 . 1 1 10 10 ASN H H 1 8.264 0.001 . 1 . . . . 10 ASN HN . 20062 1 72 . 1 1 10 10 ASN HA H 1 4.606 0.001 . 1 . . . . 10 ASN HA . 20062 1 73 . 1 1 10 10 ASN HB2 H 1 2.538 0.003 . 2 . . . . 10 ASN HB2 . 20062 1 74 . 1 1 10 10 ASN HB3 H 1 2.406 0.002 . 2 . . . . 10 ASN HB3 . 20062 1 75 . 1 1 10 10 ASN HD21 H 1 6.957 0.001 . 2 . . . . 10 ASN HD21 . 20062 1 76 . 1 1 10 10 ASN HD22 H 1 7.402 0.004 . 2 . . . . 10 ASN HD22 . 20062 1 77 . 1 1 11 11 ILE H H 1 7.735 0.001 . 1 . . . . 11 ILE HN . 20062 1 78 . 1 1 11 11 ILE HA H 1 4.227 0.001 . 1 . . . . 11 ILE HA . 20062 1 79 . 1 1 11 11 ILE HB H 1 1.735 0.003 . 1 . . . . 11 ILE HB . 20062 1 80 . 1 1 11 11 ILE HD11 H 1 0.771 0.001 . 1 . . . . 11 ILE QD1 . 20062 1 81 . 1 1 11 11 ILE HD12 H 1 0.771 0.001 . 1 . . . . 11 ILE QD1 . 20062 1 82 . 1 1 11 11 ILE HD13 H 1 0.771 0.001 . 1 . . . . 11 ILE QD1 . 20062 1 83 . 1 1 11 11 ILE HG12 H 1 1.379 0.004 . 2 . . . . 11 ILE HG12 . 20062 1 84 . 1 1 11 11 ILE HG13 H 1 1.048 0.002 . 2 . . . . 11 ILE HG13 . 20062 1 85 . 1 1 11 11 ILE HG21 H 1 0.806 0.003 . 1 . . . . 11 ILE QG2 . 20062 1 86 . 1 1 11 11 ILE HG22 H 1 0.806 0.003 . 1 . . . . 11 ILE QG2 . 20062 1 87 . 1 1 11 11 ILE HG23 H 1 0.806 0.003 . 1 . . . . 11 ILE QG2 . 20062 1 88 . 1 1 12 12 VAL H H 1 7.807 0.004 . 1 . . . . 12 VAL HN . 20062 1 89 . 1 1 12 12 VAL HA H 1 4.217 0.001 . 1 . . . . 12 VAL HA . 20062 1 90 . 1 1 12 12 VAL HB H 1 1.940 0.006 . 1 . . . . 12 VAL HB . 20062 1 91 . 1 1 12 12 VAL HG11 H 1 0.802 0.003 . 1 . . . . 12 VAL QQG . 20062 1 92 . 1 1 12 12 VAL HG12 H 1 0.802 0.003 . 1 . . . . 12 VAL QQG . 20062 1 93 . 1 1 12 12 VAL HG13 H 1 0.802 0.003 . 1 . . . . 12 VAL QQG . 20062 1 94 . 1 1 12 12 VAL HG21 H 1 0.802 0.003 . 1 . . . . 12 VAL QQG . 20062 1 95 . 1 1 12 12 VAL HG22 H 1 0.802 0.003 . 1 . . . . 12 VAL QQG . 20062 1 96 . 1 1 12 12 VAL HG23 H 1 0.802 0.003 . 1 . . . . 12 VAL QQG . 20062 1 97 . 1 1 13 13 THR H H 1 7.951 0.002 . 1 . . . . 13 THR HN . 20062 1 98 . 1 1 13 13 THR HA H 1 4.376 0.001 . 1 . . . . 13 THR HA . 20062 1 99 . 1 1 13 13 THR HB H 1 3.850 0.002 . 1 . . . . 13 THR HB . 20062 1 100 . 1 1 13 13 THR HG21 H 1 1.111 0.001 . 1 . . . . 13 THR QG2 . 20062 1 101 . 1 1 13 13 THR HG22 H 1 1.111 0.001 . 1 . . . . 13 THR QG2 . 20062 1 102 . 1 1 13 13 THR HG23 H 1 1.111 0.001 . 1 . . . . 13 THR QG2 . 20062 1 103 . 1 1 14 14 PRO HA H 1 4.331 0.001 . 1 . . . . 14 PRO HA . 20062 1 104 . 1 1 14 14 PRO HB2 H 1 2.027 0.002 . 2 . . . . 14 PRO HB2 . 20062 1 105 . 1 1 14 14 PRO HB3 H 1 1.893 0.001 . 2 . . . . 14 PRO HB3 . 20062 1 106 . 1 1 14 14 PRO HD2 H 1 3.783 0.001 . 2 . . . . 14 PRO HD2 . 20062 1 107 . 1 1 14 14 PRO HD3 H 1 3.611 0.001 . 2 . . . . 14 PRO HD3 . 20062 1 108 . 1 1 14 14 PRO HG2 H 1 1.805 0.001 . 1 . . . . 14 PRO QG . 20062 1 109 . 1 1 14 14 PRO HG3 H 1 1.805 0.001 . 1 . . . . 14 PRO QG . 20062 1 110 . 1 1 15 15 ARG H H 1 8.013 0.001 . 1 . . . . 15 ARG HN . 20062 1 111 . 1 1 15 15 ARG HA H 1 4.287 0.001 . 1 . . . . 15 ARG HA . 20062 1 112 . 1 1 15 15 ARG HB2 H 1 1.676 0.000 . 2 . . . . 15 ARG HB2 . 20062 1 113 . 1 1 15 15 ARG HB3 H 1 1.494 0.001 . 2 . . . . 15 ARG HB3 . 20062 1 114 . 1 1 15 15 ARG HD2 H 1 3.070 0.001 . 1 . . . . 15 ARG QD . 20062 1 115 . 1 1 15 15 ARG HD3 H 1 3.070 0.001 . 1 . . . . 15 ARG QD . 20062 1 116 . 1 1 15 15 ARG HE H 1 7.493 0.001 . 1 . . . . 15 ARG HE . 20062 1 117 . 1 1 15 15 ARG HG2 H 1 1.457 0.001 . 1 . . . . 15 ARG QG . 20062 1 118 . 1 1 15 15 ARG HG3 H 1 1.457 0.001 . 1 . . . . 15 ARG QG . 20062 1 119 . 1 1 16 16 THR H H 1 7.888 0.001 . 1 . . . . 16 THR HN . 20062 1 120 . 1 1 16 16 THR HA H 1 4.310 0.001 . 1 . . . . 16 THR HA . 20062 1 121 . 1 1 16 16 THR HB H 1 3.785 0.001 . 1 . . . . 16 THR HB . 20062 1 122 . 1 1 16 16 THR HG21 H 1 1.121 0.005 . 1 . . . . 16 THR QG2 . 20062 1 123 . 1 1 16 16 THR HG22 H 1 1.121 0.005 . 1 . . . . 16 THR QG2 . 20062 1 124 . 1 1 16 16 THR HG23 H 1 1.121 0.005 . 1 . . . . 16 THR QG2 . 20062 1 125 . 1 1 17 17 PRO HA H 1 4.188 0.001 . 1 . . . . 17 PRO HA . 20062 1 126 . 1 1 17 17 PRO HB2 H 1 2.133 0.001 . 2 . . . . 17 PRO HB2 . 20062 1 127 . 1 1 17 17 PRO HB3 H 1 1.917 0.001 . 2 . . . . 17 PRO HB3 . 20062 1 128 . 1 1 17 17 PRO HD2 H 1 3.784 0.001 . 2 . . . . 17 PRO HD2 . 20062 1 129 . 1 1 17 17 PRO HD3 H 1 3.628 0.007 . 2 . . . . 17 PRO HD3 . 20062 1 130 . 1 1 17 17 PRO HG2 H 1 1.841 0.001 . 1 . . . . 17 PRO QG . 20062 1 131 . 1 1 17 17 PRO HG3 H 1 1.841 0.001 . 1 . . . . 17 PRO QG . 20062 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 62 20062 1 1 63 20062 1 1 66 20062 1 1 67 20062 1 stop_ save_