################################### # 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 20125 _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' . . . 20125 1 2 '2D 1H-1H NOESY' . . . 20125 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 TRP HE1 H 1 10.712 0.000 . 3 . . . . 2 TRP HE1 . 20125 1 2 . 1 1 2 2 TRP HZ2 H 1 7.471 0.021 . 3 . . . . 2 TRP HZ2 . 20125 1 3 . 1 1 2 2 TRP HZ3 H 1 7.086 0.000 . 3 . . . . 2 TRP HZ3 . 20125 1 4 . 1 1 3 3 PRO HB2 H 1 2.378 0.001 . 1 . . . . 3 PRO HB2 . 20125 1 5 . 1 1 4 4 LEU H H 1 8.106 0.026 . 1 . . . . 4 LEU H . 20125 1 6 . 1 1 4 4 LEU HA H 1 3.652 0.000 . 1 . . . . 4 LEU HA . 20125 1 7 . 1 1 4 4 LEU HB2 H 1 1.587 0.007 . 1 . . . . 4 LEU HB . 20125 1 8 . 1 1 4 4 LEU HB3 H 1 1.587 0.007 . 1 . . . . 4 LEU HB . 20125 1 9 . 1 1 4 4 LEU HG H 1 1.504 0.000 . 1 . . . . 4 LEU HG . 20125 1 10 . 1 1 5 5 VAL H H 1 8.171 0.010 . 1 . . . . 5 VAL H . 20125 1 11 . 1 1 5 5 VAL HA H 1 3.665 0.015 . 1 . . . . 5 VAL HA . 20125 1 12 . 1 1 5 5 VAL HB H 1 2.192 0.021 . 1 . . . . 5 VAL HB . 20125 1 13 . 1 1 5 5 VAL HG11 H 1 0.905 0.000 . 1 . . . . 5 VAL HG13 . 20125 1 14 . 1 1 5 5 VAL HG12 H 1 1.044 0.002 . 1 . . . . 5 VAL HG12 . 20125 1 15 . 1 1 5 5 VAL HG13 H 1 0.905 0.000 . 1 . . . . 5 VAL HG13 . 20125 1 16 . 1 1 6 6 ILE H H 1 7.597 0.005 . 1 . . . . 6 ILE H . 20125 1 17 . 1 1 6 6 ILE HA H 1 4.110 0.005 . 1 . . . . 6 ILE HA . 20125 1 18 . 1 1 6 6 ILE HB H 1 1.994 0.007 . 1 . . . . 6 ILE HB . 20125 1 19 . 1 1 6 6 ILE HD11 H 1 0.892 0.000 . 2 . . . . 6 ILE HD . 20125 1 20 . 1 1 6 6 ILE HD12 H 1 0.892 0.000 . 2 . . . . 6 ILE HD . 20125 1 21 . 1 1 6 6 ILE HD13 H 1 0.892 0.000 . 2 . . . . 6 ILE HD . 20125 1 22 . 1 1 6 6 ILE HG21 H 1 1.600 0.001 . 2 . . . . 6 ILE HG21 . 20125 1 23 . 1 1 6 6 ILE HG22 H 1 1.197 0.000 . 2 . . . . 6 ILE HG23 . 20125 1 24 . 1 1 6 6 ILE HG23 H 1 1.197 0.000 . 2 . . . . 6 ILE HG23 . 20125 1 25 . 1 1 7 7 ARG H H 1 8.088 0.002 . 1 . . . . 7 ARG H . 20125 1 26 . 1 1 7 7 ARG HA H 1 3.986 0.019 . 1 . . . . 7 ARG HA . 20125 1 27 . 1 1 7 7 ARG HB2 H 1 1.965 0.008 . 2 . . . . 7 ARG HB2 . 20125 1 28 . 1 1 7 7 ARG HB3 H 1 1.828 0.002 . 2 . . . . 7 ARG HB3 . 20125 1 29 . 1 1 7 7 ARG HD2 H 1 3.223 0.000 . 1 . . . . 7 ARG HD . 20125 1 30 . 1 1 7 7 ARG HD3 H 1 3.223 0.000 . 1 . . . . 7 ARG HD . 20125 1 31 . 1 1 7 7 ARG HG2 H 1 1.718 0.000 . 1 . . . . 7 ARG HG . 20125 1 32 . 1 1 7 7 ARG HG3 H 1 1.718 0.000 . 1 . . . . 7 ARG HG . 20125 1 33 . 1 1 8 8 THR H H 1 7.990 0.013 . 1 . . . . 8 THR H . 20125 1 34 . 1 1 8 8 THR HA H 1 4.296 0.009 . 1 . . . . 8 THR HA . 20125 1 35 . 1 1 8 8 THR HB H 1 3.854 0.008 . 1 . . . . 8 THR HB . 20125 1 36 . 1 1 8 8 THR HG21 H 1 1.163 0.002 . 2 . . . . 8 THR HG2 . 20125 1 37 . 1 1 8 8 THR HG22 H 1 1.163 0.002 . 2 . . . . 8 THR HG2 . 20125 1 38 . 1 1 8 8 THR HG23 H 1 1.163 0.002 . 2 . . . . 8 THR HG2 . 20125 1 39 . 1 1 9 9 VAL H H 1 8.089 0.001 . 1 . . . . 9 VAL H . 20125 1 40 . 1 1 9 9 VAL HA H 1 3.639 0.003 . 1 . . . . 9 VAL HA . 20125 1 41 . 1 1 9 9 VAL HB H 1 2.216 0.003 . 1 . . . . 9 VAL HB . 20125 1 42 . 1 1 9 9 VAL HG11 H 1 0.910 0.004 . 2 . . . . 9 VAL HG13 . 20125 1 43 . 1 1 9 9 VAL HG12 H 1 1.050 0.004 . 2 . . . . 9 VAL HG12 . 20125 1 44 . 1 1 9 9 VAL HG13 H 1 0.910 0.004 . 2 . . . . 9 VAL HG13 . 20125 1 45 . 1 1 10 10 ILE H H 1 8.178 0.001 . 1 . . . . 10 ILE H . 20125 1 46 . 1 1 10 10 ILE HB H 1 1.897 0.006 . 1 . . . . 10 ILE HB . 20125 1 47 . 1 1 10 10 ILE HD11 H 1 0.812 0.000 . 2 . . . . 10 ILE HD1 . 20125 1 48 . 1 1 10 10 ILE HD12 H 1 0.812 0.000 . 2 . . . . 10 ILE HD1 . 20125 1 49 . 1 1 10 10 ILE HD13 H 1 0.812 0.000 . 2 . . . . 10 ILE HD1 . 20125 1 50 . 1 1 10 10 ILE HG12 H 1 0.985 0.004 . 2 . . . . 10 ILE HG12 . 20125 1 51 . 1 1 10 10 ILE HG21 H 1 1.817 0.003 . 2 . . . . 10 ILE HG21 . 20125 1 52 . 1 1 10 10 ILE HG22 H 1 1.817 0.003 . 2 . . . . 10 ILE HG21 . 20125 1 53 . 1 1 10 10 ILE HG23 H 1 1.817 0.003 . 2 . . . . 10 ILE HG21 . 20125 1 54 . 1 1 11 11 ALA H H 1 8.037 0.003 . 1 . . . . 11 ALA H . 20125 1 55 . 1 1 11 11 ALA HA H 1 4.301 0.006 . 1 . . . . 11 ALA HA . 20125 1 56 . 1 1 11 11 ALA HB1 H 1 1.602 0.001 . 1 . . . . 11 ALA HB . 20125 1 57 . 1 1 11 11 ALA HB2 H 1 1.602 0.001 . 1 . . . . 11 ALA HB . 20125 1 58 . 1 1 11 11 ALA HB3 H 1 1.602 0.001 . 1 . . . . 11 ALA HB . 20125 1 59 . 1 1 12 12 GLY H H 1 8.785 0.002 . 1 . . . . 12 GLY H . 20125 1 60 . 1 1 12 12 GLY HA2 H 1 3.781 0.003 . 1 . . . . 12 GLY HA2 . 20125 1 61 . 1 1 12 12 GLY HA3 H 1 3.649 0.013 . 1 . . . . 12 GLY HA3 . 20125 1 62 . 1 1 13 13 TYR H H 1 8.769 0.029 . 1 . . . . 13 TYR H . 20125 1 63 . 1 1 13 13 TYR HA H 1 4.259 0.007 . 1 . . . . 13 TYR HA . 20125 1 64 . 1 1 13 13 TYR HB2 H 1 3.285 0.005 . 2 . . . . 13 TYR HB2 . 20125 1 65 . 1 1 13 13 TYR HB3 H 1 3.033 0.015 . 2 . . . . 13 TYR HB3 . 20125 1 66 . 1 1 13 13 TYR HD1 H 1 7.014 0.003 . 2 . . . . 13 TYR HD1 . 20125 1 67 . 1 1 14 14 ASN H H 1 8.585 0.001 . 1 . . . . 14 ASN H . 20125 1 68 . 1 1 14 14 ASN HA H 1 4.408 0.215 . 1 . . . . 14 ASN HA . 20125 1 69 . 1 1 14 14 ASN HB2 H 1 3.004 0.001 . 2 . . . . 14 ASN HB2 . 20125 1 70 . 1 1 14 14 ASN HB3 H 1 2.734 0.002 . 2 . . . . 14 ASN HB3 . 20125 1 71 . 1 1 15 15 LEU H H 1 8.245 0.002 . 1 . . . . 15 LEU H . 20125 1 72 . 1 1 15 15 LEU HA H 1 4.181 0.001 . 1 . . . . 15 LEU HA . 20125 1 73 . 1 1 15 15 LEU HB2 H 1 1.907 0.004 . 1 . . . . 15 LEU HB2 . 20125 1 74 . 1 1 15 15 LEU HB3 H 1 1.823 0.000 . 1 . . . . 15 LEU HB3 . 20125 1 75 . 1 1 15 15 LEU HD11 H 1 0.956 0.016 . 2 . . . . 15 LEU HD . 20125 1 76 . 1 1 15 15 LEU HD12 H 1 0.956 0.016 . 2 . . . . 15 LEU HD . 20125 1 77 . 1 1 15 15 LEU HD13 H 1 0.956 0.016 . 2 . . . . 15 LEU HD . 20125 1 78 . 1 1 15 15 LEU HD21 H 1 0.956 0.016 . 2 . . . . 15 LEU HD . 20125 1 79 . 1 1 15 15 LEU HD22 H 1 0.956 0.016 . 2 . . . . 15 LEU HD . 20125 1 80 . 1 1 15 15 LEU HD23 H 1 0.956 0.016 . 2 . . . . 15 LEU HD . 20125 1 81 . 1 1 16 16 TYR H H 1 8.362 0.002 . 1 . . . . 16 TYR H . 20125 1 82 . 1 1 16 16 TYR HA H 1 3.972 0.003 . 1 . . . . 16 TYR HA . 20125 1 83 . 1 1 16 16 TYR HB2 H 1 3.275 0.002 . 2 . . . . 16 TYR HB2 . 20125 1 84 . 1 1 16 16 TYR HB3 H 1 3.014 0.002 . 2 . . . . 16 TYR HB3 . 20125 1 85 . 1 1 16 16 TYR HD1 H 1 6.820 0.002 . 2 . . . . 16 TYR HD1 . 20125 1 86 . 1 1 16 16 TYR HE1 H 1 6.767 0.022 . 1 . . . . 16 TYR HE1 . 20125 1 87 . 1 1 17 17 ARG H H 1 8.183 0.065 . 1 . . . . 17 ARG H . 20125 1 88 . 1 1 17 17 ARG HA H 1 3.590 0.101 . 1 . . . . 17 ARG HA . 20125 1 89 . 1 1 17 17 ARG HB2 H 1 1.806 0.103 . 1 . . . . 17 ARG HB2 . 20125 1 90 . 1 1 17 17 ARG HB3 H 1 1.488 0.009 . 1 . . . . 17 ARG HB3 . 20125 1 91 . 1 1 17 17 ARG HG2 H 1 1.526 0.208 . 2 . . . . 17 ARG HG . 20125 1 92 . 1 1 17 17 ARG HG3 H 1 1.526 0.208 . 2 . . . . 17 ARG HG . 20125 1 93 . 1 1 18 18 ALA H H 1 7.631 0.001 . 1 . . . . 18 ALA H . 20125 1 94 . 1 1 18 18 ALA HA H 1 4.124 0.000 . 1 . . . . 18 ALA HA . 20125 1 95 . 1 1 18 18 ALA HB1 H 1 1.508 0.000 . 1 . . . . 18 ALA HB . 20125 1 96 . 1 1 18 18 ALA HB2 H 1 1.508 0.000 . 1 . . . . 18 ALA HB . 20125 1 97 . 1 1 18 18 ALA HB3 H 1 1.508 0.000 . 1 . . . . 18 ALA HB . 20125 1 98 . 1 1 19 19 ILE H H 1 7.800 0.002 . 1 . . . . 19 ILE H . 20125 1 99 . 1 1 19 19 ILE HA H 1 3.895 0.001 . 1 . . . . 19 ILE HA . 20125 1 100 . 1 1 19 19 ILE HB H 1 1.846 0.001 . 1 . . . . 19 ILE HB . 20125 1 101 . 1 1 19 19 ILE HD11 H 1 0.871 0.002 . 2 . . . . 19 ILE HD1 . 20125 1 102 . 1 1 19 19 ILE HD12 H 1 0.871 0.002 . 2 . . . . 19 ILE HD1 . 20125 1 103 . 1 1 19 19 ILE HD13 H 1 0.871 0.002 . 2 . . . . 19 ILE HD1 . 20125 1 104 . 1 1 19 19 ILE HG21 H 1 1.647 0.000 . 2 . . . . 19 ILE HG21 . 20125 1 105 . 1 1 19 19 ILE HG22 H 1 1.285 0.045 . 2 . . . . 19 ILE HG23 . 20125 1 106 . 1 1 19 19 ILE HG23 H 1 1.285 0.045 . 2 . . . . 19 ILE HG23 . 20125 1 107 . 1 1 20 20 LYS H H 1 7.728 0.002 . 1 . . . . 20 LYS H . 20125 1 108 . 1 1 20 20 LYS HA H 1 4.087 0.001 . 1 . . . . 20 LYS HA . 20125 1 109 . 1 1 20 20 LYS HB2 H 1 1.823 0.000 . 1 . . . . 20 LYS HB2 . 20125 1 110 . 1 1 20 20 LYS HG2 H 1 1.428 0.009 . 2 . . . . 20 LYS HG . 20125 1 111 . 1 1 20 20 LYS HG3 H 1 1.428 0.009 . 2 . . . . 20 LYS HG . 20125 1 112 . 1 1 21 21 LYS H H 1 7.632 0.002 . 1 . . . . 21 LYS H . 20125 1 113 . 1 1 21 21 LYS HA H 1 4.174 0.000 . 1 . . . . 21 LYS HA . 20125 1 114 . 1 1 21 21 LYS HB2 H 1 1.842 0.000 . 1 . . . . 21 LYS HB2 . 20125 1 115 . 1 1 22 22 LYS H H 1 7.742 0.000 . 1 . . . . 22 LYS H . 20125 1 116 . 1 1 22 22 LYS HA H 1 4.133 0.000 . 1 . . . . 22 LYS HA . 20125 1 stop_ save_