################################### # 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 16074 _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' . . . 16074 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 CYS H H 1 7.696 0.000 . . . . . . 1 CYS HN . 16074 1 2 . 1 1 1 1 CYS HA H 1 4.494 0.000 . . . . . . 1 CYS HA . 16074 1 3 . 1 1 1 1 CYS HB2 H 1 3.416 0.000 . . . . . . 1 CYS HB1 . 16074 1 4 . 1 1 1 1 CYS HB3 H 1 3.116 0.000 . . . . . . 1 CYS HB2 . 16074 1 5 . 1 1 2 2 GLY H H 1 8.645 0.000 . . . . . . 2 GLY HN . 16074 1 6 . 1 1 2 2 GLY HA2 H 1 3.887 0.000 . . . . . . 2 GLY HA1 . 16074 1 7 . 1 1 2 2 GLY HA3 H 1 3.764 0.000 . . . . . . 2 GLY HA2 . 16074 1 8 . 1 1 3 3 GLU H H 1 7.071 0.000 . . . . . . 3 GLU HN . 16074 1 9 . 1 1 3 3 GLU HA H 1 4.867 0.000 . . . . . . 3 GLU HA . 16074 1 10 . 1 1 3 3 GLU HB2 H 1 2.675 0.000 . . . . . . 3 GLU HB1 . 16074 1 11 . 1 1 3 3 GLU HB3 H 1 2.342 0.000 . . . . . . 3 GLU HB2 . 16074 1 12 . 1 1 3 3 GLU HG2 H 1 1.943 0.000 . . . . . . 3 GLU HG1 . 16074 1 13 . 1 1 3 3 GLU HG3 H 1 1.873 0.000 . . . . . . 3 GLU HG2 . 16074 1 14 . 1 1 4 4 THR H H 1 8.448 0.000 . . . . . . 4 THR HN . 16074 1 15 . 1 1 4 4 THR HA H 1 4.451 0.000 . . . . . . 4 THR HA . 16074 1 16 . 1 1 4 4 THR HG21 H 1 1.166 0.000 . . . . . . 4 THR QG2 . 16074 1 17 . 1 1 4 4 THR HG22 H 1 1.166 0.000 . . . . . . 4 THR QG2 . 16074 1 18 . 1 1 4 4 THR HG23 H 1 1.166 0.000 . . . . . . 4 THR QG2 . 16074 1 19 . 1 1 5 5 CYS H H 1 8.289 0.000 . . . . . . 5 CYS HN . 16074 1 20 . 1 1 5 5 CYS HA H 1 5.162 0.000 . . . . . . 5 CYS HA . 16074 1 21 . 1 1 5 5 CYS HB2 H 1 3.368 0.000 . . . . . . 5 CYS HB1 . 16074 1 22 . 1 1 5 5 CYS HB3 H 1 2.614 0.000 . . . . . . 5 CYS HB2 . 16074 1 23 . 1 1 6 6 PHE H H 1 9.659 0.000 . . . . . . 6 PHE HN . 16074 1 24 . 1 1 6 6 PHE HA H 1 4.022 0.000 . . . . . . 6 PHE HA . 16074 1 25 . 1 1 6 6 PHE HB2 H 1 3.212 0.000 . . . . . . 6 PHE QB . 16074 1 26 . 1 1 6 6 PHE HB3 H 1 3.212 0.000 . . . . . . 6 PHE QB . 16074 1 27 . 1 1 6 6 PHE HD1 H 1 7.494 0.000 . . . . . . 6 PHE HD1 . 16074 1 28 . 1 1 6 6 PHE HE1 H 1 7.119 0.000 . . . . . . 6 PHE QE . 16074 1 29 . 1 1 6 6 PHE HE2 H 1 7.119 0.000 . . . . . . 6 PHE QE . 16074 1 30 . 1 1 7 7 GLY H H 1 9.220 0.000 . . . . . . 7 GLY HN . 16074 1 31 . 1 1 7 7 GLY HA2 H 1 4.462 0.000 . . . . . . 7 GLY HA1 . 16074 1 32 . 1 1 7 7 GLY HA3 H 1 3.881 0.000 . . . . . . 7 GLY HA2 . 16074 1 33 . 1 1 8 8 GLY H H 1 8.215 0.000 . . . . . . 8 GLY HN . 16074 1 34 . 1 1 8 8 GLY HA2 H 1 4.577 0.000 . . . . . . 8 GLY HA1 . 16074 1 35 . 1 1 8 8 GLY HA3 H 1 4.139 0.000 . . . . . . 8 GLY HA2 . 16074 1 36 . 1 1 9 9 THR H H 1 8.012 0.000 . . . . . . 9 THR HN . 16074 1 37 . 1 1 9 9 THR HA H 1 4.740 0.000 . . . . . . 9 THR HA . 16074 1 38 . 1 1 9 9 THR HB H 1 4.043 0.000 . . . . . . 9 THR HB . 16074 1 39 . 1 1 9 9 THR HG21 H 1 1.173 0.000 . . . . . . 9 THR QG2 . 16074 1 40 . 1 1 9 9 THR HG22 H 1 1.173 0.000 . . . . . . 9 THR QG2 . 16074 1 41 . 1 1 9 9 THR HG23 H 1 1.173 0.000 . . . . . . 9 THR QG2 . 16074 1 42 . 1 1 10 10 CYS H H 1 8.576 0.000 . . . . . . 10 CYS HN . 16074 1 43 . 1 1 10 10 CYS HA H 1 4.685 0.000 . . . . . . 10 CYS HA . 16074 1 44 . 1 1 10 10 CYS HB2 H 1 3.120 0.000 . . . . . . 10 CYS HB1 . 16074 1 45 . 1 1 10 10 CYS HB3 H 1 2.714 0.000 . . . . . . 10 CYS HB2 . 16074 1 46 . 1 1 11 11 ASN H H 1 11.445 0.000 . . . . . . 11 ASN HN . 16074 1 47 . 1 1 11 11 ASN HA H 1 4.827 0.000 . . . . . . 11 ASN HA . 16074 1 48 . 1 1 11 11 ASN HB2 H 1 2.851 0.000 . . . . . . 11 ASN QB . 16074 1 49 . 1 1 11 11 ASN HB3 H 1 2.851 0.000 . . . . . . 11 ASN QB . 16074 1 50 . 1 1 11 11 ASN HD21 H 1 7.690 0.000 . . . . . . 11 ASN HD21 . 16074 1 51 . 1 1 11 11 ASN HD22 H 1 6.899 0.000 . . . . . . 11 ASN HD22 . 16074 1 52 . 1 1 12 12 THR H H 1 9.679 0.000 . . . . . . 12 THR HN . 16074 1 53 . 1 1 12 12 THR HA H 1 4.369 0.000 . . . . . . 12 THR HA . 16074 1 54 . 1 1 12 12 THR HG21 H 1 1.377 0.000 . . . . . . 12 THR QG2 . 16074 1 55 . 1 1 12 12 THR HG22 H 1 1.377 0.000 . . . . . . 12 THR QG2 . 16074 1 56 . 1 1 12 12 THR HG23 H 1 1.377 0.000 . . . . . . 12 THR QG2 . 16074 1 57 . 1 1 13 13 PRO HA H 1 4.308 0.000 . . . . . . 13 PRO HA . 16074 1 58 . 1 1 13 13 PRO HB2 H 1 2.372 0.000 . . . . . . 13 PRO HB1 . 16074 1 59 . 1 1 13 13 PRO HB3 H 1 2.199 0.000 . . . . . . 13 PRO HB2 . 16074 1 60 . 1 1 13 13 PRO HD2 H 1 3.759 0.000 . . . . . . 13 PRO QD . 16074 1 61 . 1 1 13 13 PRO HD3 H 1 3.759 0.000 . . . . . . 13 PRO QD . 16074 1 62 . 1 1 13 13 PRO HG2 H 1 2.055 0.000 . . . . . . 13 PRO HG1 . 16074 1 63 . 1 1 13 13 PRO HG3 H 1 1.957 0.000 . . . . . . 13 PRO HG2 . 16074 1 64 . 1 1 14 14 GLY H H 1 8.748 0.000 . . . . . . 14 GLY HN . 16074 1 65 . 1 1 14 14 GLY HA2 H 1 4.229 0.000 . . . . . . 14 GLY HA1 . 16074 1 66 . 1 1 14 14 GLY HA3 H 1 3.747 0.000 . . . . . . 14 GLY HA2 . 16074 1 67 . 1 1 15 15 CYS H H 1 7.712 0.000 . . . . . . 15 CYS HN . 16074 1 68 . 1 1 15 15 CYS HA H 1 5.331 0.000 . . . . . . 15 CYS HA . 16074 1 69 . 1 1 15 15 CYS HB2 H 1 3.892 0.000 . . . . . . 15 CYS HB1 . 16074 1 70 . 1 1 15 15 CYS HB3 H 1 2.685 0.000 . . . . . . 15 CYS HB2 . 16074 1 71 . 1 1 16 16 SER H H 1 9.548 0.000 . . . . . . 16 SER HN . 16074 1 72 . 1 1 16 16 SER HA H 1 4.720 0.000 . . . . . . 16 SER HA . 16074 1 73 . 1 1 16 16 SER HB2 H 1 3.821 0.000 . . . . . . 16 SER HB1 . 16074 1 74 . 1 1 16 16 SER HB3 H 1 3.743 0.000 . . . . . . 16 SER HB2 . 16074 1 75 . 1 1 17 17 CYS H H 1 9.028 0.000 . . . . . . 17 CYS HN . 16074 1 76 . 1 1 17 17 CYS HA H 1 4.684 0.000 . . . . . . 17 CYS HA . 16074 1 77 . 1 1 17 17 CYS HB2 H 1 3.113 0.000 . . . . . . 17 CYS HB1 . 16074 1 78 . 1 1 17 17 CYS HB3 H 1 2.783 0.000 . . . . . . 17 CYS HB2 . 16074 1 79 . 1 1 18 18 THR H H 1 8.737 0.000 . . . . . . 18 THR HN . 16074 1 80 . 1 1 18 18 THR HA H 1 4.498 0.000 . . . . . . 18 THR HA . 16074 1 81 . 1 1 18 18 THR HB H 1 4.251 0.000 . . . . . . 18 THR HB . 16074 1 82 . 1 1 18 18 THR HG21 H 1 1.227 0.000 . . . . . . 18 THR QG2 . 16074 1 83 . 1 1 18 18 THR HG22 H 1 1.227 0.000 . . . . . . 18 THR QG2 . 16074 1 84 . 1 1 18 18 THR HG23 H 1 1.227 0.000 . . . . . . 18 THR QG2 . 16074 1 85 . 1 1 19 19 TRP H H 1 7.677 0.000 . . . . . . 19 TRP HN . 16074 1 86 . 1 1 19 19 TRP HA H 1 4.007 0.000 . . . . . . 19 TRP HA . 16074 1 87 . 1 1 19 19 TRP HB2 H 1 3.264 0.000 . . . . . . 19 TRP QB . 16074 1 88 . 1 1 19 19 TRP HB3 H 1 3.264 0.000 . . . . . . 19 TRP QB . 16074 1 89 . 1 1 19 19 TRP HD1 H 1 7.417 0.000 . . . . . . 19 TRP HD1 . 16074 1 90 . 1 1 19 19 TRP HE1 H 1 10.782 0.000 . . . . . . 19 TRP HE1 . 16074 1 91 . 1 1 19 19 TRP HE3 H 1 7.492 0.000 . . . . . . 19 TRP HE3 . 16074 1 92 . 1 1 19 19 TRP HH2 H 1 7.118 0.000 . . . . . . 19 TRP HH2 . 16074 1 93 . 1 1 19 19 TRP HZ2 H 1 7.653 0.000 . . . . . . 19 TRP HZ2 . 16074 1 94 . 1 1 19 19 TRP HZ3 H 1 7.013 0.000 . . . . . . 19 TRP HZ3 . 16074 1 95 . 1 1 20 20 PRO HA H 1 3.323 0.000 . . . . . . 20 PRO HA . 16074 1 96 . 1 1 20 20 PRO HB2 H 1 0.464 0.000 . . . . . . 20 PRO HB1 . 16074 1 97 . 1 1 20 20 PRO HB3 H 1 -1.074 0.000 . . . . . . 20 PRO HB2 . 16074 1 98 . 1 1 20 20 PRO HD2 H 1 2.951 0.000 . . . . . . 20 PRO HD1 . 16074 1 99 . 1 1 20 20 PRO HD3 H 1 3.271 0.000 . . . . . . 20 PRO HD2 . 16074 1 100 . 1 1 20 20 PRO HG2 H 1 0.820 0.000 . . . . . . 20 PRO HG1 . 16074 1 101 . 1 1 20 20 PRO HG3 H 1 0.907 0.000 . . . . . . 20 PRO HG2 . 16074 1 102 . 1 1 21 21 ILE H H 1 8.646 0.000 . . . . . . 21 ILE HN . 16074 1 103 . 1 1 21 21 ILE HA H 1 4.249 0.000 . . . . . . 21 ILE HA . 16074 1 104 . 1 1 21 21 ILE HB H 1 1.727 0.000 . . . . . . 21 ILE HB . 16074 1 105 . 1 1 21 21 ILE HD11 H 1 0.848 0.000 . . . . . . 21 ILE QD1 . 16074 1 106 . 1 1 21 21 ILE HD12 H 1 0.848 0.000 . . . . . . 21 ILE QD1 . 16074 1 107 . 1 1 21 21 ILE HD13 H 1 0.848 0.000 . . . . . . 21 ILE QD1 . 16074 1 108 . 1 1 21 21 ILE HG12 H 1 1.325 0.000 . . . . . . 21 ILE HG11 . 16074 1 109 . 1 1 21 21 ILE HG13 H 1 1.131 0.000 . . . . . . 21 ILE HG12 . 16074 1 110 . 1 1 21 21 ILE HG21 H 1 0.711 0.000 . . . . . . 21 ILE QG2 . 16074 1 111 . 1 1 21 21 ILE HG22 H 1 0.711 0.000 . . . . . . 21 ILE QG2 . 16074 1 112 . 1 1 21 21 ILE HG23 H 1 0.711 0.000 . . . . . . 21 ILE QG2 . 16074 1 113 . 1 1 22 22 CYS H H 1 7.444 0.000 . . . . . . 22 CYS HN . 16074 1 114 . 1 1 22 22 CYS HA H 1 5.082 0.000 . . . . . . 22 CYS HA . 16074 1 115 . 1 1 22 22 CYS HB2 H 1 3.258 0.000 . . . . . . 22 CYS HB1 . 16074 1 116 . 1 1 22 22 CYS HB3 H 1 2.790 0.000 . . . . . . 22 CYS HB2 . 16074 1 117 . 1 1 23 23 THR H H 1 9.953 0.000 . . . . . . 23 THR HN . 16074 1 118 . 1 1 23 23 THR HA H 1 5.065 0.000 . . . . . . 23 THR HA . 16074 1 119 . 1 1 23 23 THR HB H 1 3.773 0.000 . . . . . . 23 THR HB . 16074 1 120 . 1 1 23 23 THR HG21 H 1 0.891 0.000 . . . . . . 23 THR QG2 . 16074 1 121 . 1 1 23 23 THR HG22 H 1 0.891 0.000 . . . . . . 23 THR QG2 . 16074 1 122 . 1 1 23 23 THR HG23 H 1 0.891 0.000 . . . . . . 23 THR QG2 . 16074 1 123 . 1 1 24 24 ARG H H 1 8.743 0.000 . . . . . . 24 ARG HN . 16074 1 124 . 1 1 24 24 ARG HA H 1 4.793 0.000 . . . . . . 24 ARG HA . 16074 1 125 . 1 1 24 24 ARG HB2 H 1 1.735 0.000 . . . . . . 24 ARG HB1 . 16074 1 126 . 1 1 24 24 ARG HB3 H 1 1.688 0.000 . . . . . . 24 ARG HB2 . 16074 1 127 . 1 1 24 24 ARG HD2 H 1 3.215 0.000 . . . . . . 24 ARG QD . 16074 1 128 . 1 1 24 24 ARG HD3 H 1 3.215 0.000 . . . . . . 24 ARG QD . 16074 1 129 . 1 1 24 24 ARG HE H 1 7.011 0.000 . . . . . . 24 ARG HE . 16074 1 130 . 1 1 24 24 ARG HG2 H 1 1.488 0.000 . . . . . . 24 ARG QG . 16074 1 131 . 1 1 24 24 ARG HG3 H 1 1.488 0.000 . . . . . . 24 ARG QG . 16074 1 132 . 1 1 25 25 ASP H H 1 9.403 0.000 . . . . . . 25 ASP HN . 16074 1 133 . 1 1 25 25 ASP HA H 1 4.376 0.000 . . . . . . 25 ASP HA . 16074 1 134 . 1 1 25 25 ASP HB2 H 1 3.059 0.000 . . . . . . 25 ASP HB1 . 16074 1 135 . 1 1 25 25 ASP HB3 H 1 2.805 0.000 . . . . . . 25 ASP HB2 . 16074 1 136 . 1 1 26 26 GLY H H 1 8.543 0.000 . . . . . . 26 GLY HN . 16074 1 137 . 1 1 26 26 GLY HA2 H 1 4.212 0.000 . . . . . . 26 GLY HA1 . 16074 1 138 . 1 1 26 26 GLY HA3 H 1 3.616 0.000 . . . . . . 26 GLY HA2 . 16074 1 139 . 1 1 27 27 LEU H H 1 7.799 0.000 . . . . . . 27 LEU HN . 16074 1 140 . 1 1 27 27 LEU HA H 1 5.103 0.000 . . . . . . 27 LEU HA . 16074 1 141 . 1 1 27 27 LEU HB2 H 1 2.067 0.000 . . . . . . 27 LEU HB1 . 16074 1 142 . 1 1 27 27 LEU HB3 H 1 1.799 0.000 . . . . . . 27 LEU HB2 . 16074 1 143 . 1 1 27 27 LEU HD11 H 1 1.055 0.000 . . . . . . 27 LEU QD1 . 16074 1 144 . 1 1 27 27 LEU HD12 H 1 1.055 0.000 . . . . . . 27 LEU QD1 . 16074 1 145 . 1 1 27 27 LEU HD13 H 1 1.055 0.000 . . . . . . 27 LEU QD1 . 16074 1 146 . 1 1 27 27 LEU HD21 H 1 0.983 0.000 . . . . . . 27 LEU QD2 . 16074 1 147 . 1 1 27 27 LEU HD22 H 1 0.983 0.000 . . . . . . 27 LEU QD2 . 16074 1 148 . 1 1 27 27 LEU HD23 H 1 0.983 0.000 . . . . . . 27 LEU QD2 . 16074 1 149 . 1 1 27 27 LEU HG H 1 1.395 0.000 . . . . . . 27 LEU HG . 16074 1 150 . 1 1 28 28 PRO HA H 1 5.096 0.000 . . . . . . 28 PRO HA . 16074 1 151 . 1 1 28 28 PRO HD2 H 1 3.821 0.000 . . . . . . 28 PRO HD1 . 16074 1 152 . 1 1 28 28 PRO HD3 H 1 3.711 0.000 . . . . . . 28 PRO HD2 . 16074 1 153 . 1 1 28 28 PRO HG2 H 1 2.553 0.000 . . . . . . 28 PRO QG . 16074 1 154 . 1 1 28 28 PRO HG3 H 1 2.553 0.000 . . . . . . 28 PRO QG . 16074 1 155 . 1 1 29 29 VAL H H 1 8.014 0.000 . . . . . . 29 VAL HN . 16074 1 156 . 1 1 29 29 VAL HA H 1 4.663 0.000 . . . . . . 29 VAL HA . 16074 1 157 . 1 1 29 29 VAL HB H 1 2.639 0.000 . . . . . . 29 VAL HB . 16074 1 158 . 1 1 29 29 VAL HG11 H 1 0.916 0.000 . . . . . . 29 VAL QQG . 16074 1 159 . 1 1 29 29 VAL HG12 H 1 0.916 0.000 . . . . . . 29 VAL QQG . 16074 1 160 . 1 1 29 29 VAL HG13 H 1 0.916 0.000 . . . . . . 29 VAL QQG . 16074 1 161 . 1 1 29 29 VAL HG21 H 1 0.916 0.000 . . . . . . 29 VAL QQG . 16074 1 162 . 1 1 29 29 VAL HG22 H 1 0.916 0.000 . . . . . . 29 VAL QQG . 16074 1 163 . 1 1 29 29 VAL HG23 H 1 0.916 0.000 . . . . . . 29 VAL QQG . 16074 1 stop_ save_