################################### # 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 21013 _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' 1 $sample_1 isotropic 21013 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 VAL H H 1 8.849 0.003 . 1 . . . . 2 VAL H . 21013 1 2 . 1 1 2 2 VAL HA H 1 4.117 0.005 . 1 . . . . 2 VAL HA . 21013 1 3 . 1 1 2 2 VAL HB H 1 2.092 0.000 . 1 . . . . 2 VAL HB . 21013 1 4 . 1 1 2 2 VAL HG11 H 1 0.965 0.006 . 2 . . . . 2 VAL HG . 21013 1 5 . 1 1 2 2 VAL HG12 H 1 0.965 0.006 . 2 . . . . 2 VAL HG . 21013 1 6 . 1 1 2 2 VAL HG13 H 1 0.965 0.006 . 2 . . . . 2 VAL HG . 21013 1 7 . 1 1 2 2 VAL HG21 H 1 0.965 0.006 . 2 . . . . 2 VAL HG . 21013 1 8 . 1 1 2 2 VAL HG22 H 1 0.965 0.006 . 2 . . . . 2 VAL HG . 21013 1 9 . 1 1 2 2 VAL HG23 H 1 0.965 0.006 . 2 . . . . 2 VAL HG . 21013 1 10 . 1 1 3 3 LYS H H 1 8.588 0.001 . 1 . . . . 3 LYS H . 21013 1 11 . 1 1 3 3 LYS HA H 1 4.266 0.000 . 1 . . . . 3 LYS HA . 21013 1 12 . 1 1 3 3 LYS HB3 H 1 1.741 0.057 . 2 . . . . 3 LYS HB . 21013 1 13 . 1 1 3 3 LYS HD2 H 1 1.683 0.000 . 2 . . . . 3 LYS HD . 21013 1 14 . 1 1 3 3 LYS HD3 H 1 1.683 0.000 . 2 . . . . 3 LYS HD . 21013 1 15 . 1 1 3 3 LYS HE2 H 1 3.006 0.000 . 2 . . . . 3 LYS HE . 21013 1 16 . 1 1 3 3 LYS HE3 H 1 3.006 0.000 . 2 . . . . 3 LYS HE . 21013 1 17 . 1 1 3 3 LYS HG2 H 1 1.405 0.003 . 2 . . . . 3 LYS HG . 21013 1 18 . 1 1 3 3 LYS HG3 H 1 1.405 0.003 . 2 . . . . 3 LYS HG . 21013 1 19 . 1 1 4 4 ARG H H 1 8.231 0.004 . 1 . . . . 4 ARG H . 21013 1 20 . 1 1 4 4 ARG HA H 1 3.555 0.000 . 1 . . . . 4 ARG HA . 21013 1 21 . 1 1 4 4 ARG HB3 H 1 1.702 0.000 . 2 . . . . 4 ARG HB3 . 21013 1 22 . 1 1 4 4 ARG HB2 H 1 1.885 0.066 . 2 . . . . 4 ARG HB2 . 21013 1 23 . 1 1 4 4 ARG HD2 H 1 3.207 0.001 . 2 . . . . 4 ARG HD . 21013 1 24 . 1 1 4 4 ARG HD3 H 1 3.207 0.001 . 2 . . . . 4 ARG HD . 21013 1 25 . 1 1 4 4 ARG HG3 H 1 1.502 0.000 . 2 . . . . 4 ARG HG . 21013 1 26 . 1 1 5 5 VAL H H 1 8.580 0.006 . 1 . . . . 5 VAL H . 21013 1 27 . 1 1 5 5 VAL HA H 1 3.982 0.008 . 1 . . . . 5 VAL HA . 21013 1 28 . 1 1 5 5 VAL HB H 1 2.088 0.001 . 1 . . . . 5 VAL HB . 21013 1 29 . 1 1 5 5 VAL HG11 H 1 0.889 0.000 . 2 . . . . 5 VAL HG12 . 21013 1 30 . 1 1 5 5 VAL HG12 H 1 0.889 0.000 . 2 . . . . 5 VAL HG12 . 21013 1 31 . 1 1 5 5 VAL HG13 H 1 0.889 0.000 . 2 . . . . 5 VAL HG12 . 21013 1 32 . 1 1 5 5 VAL HG21 H 1 0.905 0.000 . 2 . . . . 5 VAL HG21 . 21013 1 33 . 1 1 5 5 VAL HG22 H 1 0.905 0.000 . 2 . . . . 5 VAL HG21 . 21013 1 34 . 1 1 5 5 VAL HG23 H 1 0.905 0.000 . 2 . . . . 5 VAL HG21 . 21013 1 35 . 1 1 6 6 TRP H H 1 8.553 0.026 . 1 . . . . 6 TRP H . 21013 1 36 . 1 1 6 6 TRP HA H 1 4.661 0.000 . 1 . . . . 6 TRP HA . 21013 1 37 . 1 1 6 6 TRP HB2 H 1 2.000 0.000 . 2 . . . . 6 TRP HB . 21013 1 38 . 1 1 6 6 TRP HB3 H 1 2.000 0.000 . 2 . . . . 6 TRP HB . 21013 1 39 . 1 1 7 7 PRO HA H 1 3.988 0.000 . 1 . . . . 7 PRO HA . 21013 1 40 . 1 1 7 7 PRO HB2 H 1 2.338 0.000 . 2 . . . . 7 PRO HB2 . 21013 1 41 . 1 1 7 7 PRO HB3 H 1 1.828 0.000 . 2 . . . . 7 PRO HB3 . 21013 1 42 . 1 1 7 7 PRO HD2 H 1 3.223 0.000 . 2 . . . . 7 PRO HD . 21013 1 43 . 1 1 7 7 PRO HD3 H 1 3.223 0.000 . 2 . . . . 7 PRO HD . 21013 1 44 . 1 1 7 7 PRO HG2 H 1 1.718 0.000 . 2 . . . . 7 PRO HG . 21013 1 45 . 1 1 7 7 PRO HG3 H 1 1.718 0.000 . 2 . . . . 7 PRO HG . 21013 1 46 . 1 1 8 8 LEU H H 1 8.003 0.007 . 1 . . . . 8 LEU H . 21013 1 47 . 1 1 8 8 LEU HA H 1 4.290 0.000 . 1 . . . . 8 LEU HA . 21013 1 48 . 1 1 8 8 LEU HB2 H 1 1.704 0.007 . 2 . . . . 8 LEU HB . 21013 1 49 . 1 1 8 8 LEU HD21 H 1 1.161 0.000 . 2 . . . . 8 LEU HG2 . 21013 1 50 . 1 1 8 8 LEU HD22 H 1 1.161 0.000 . 2 . . . . 8 LEU HG2 . 21013 1 51 . 1 1 8 8 LEU HD23 H 1 1.161 0.000 . 2 . . . . 8 LEU HG2 . 21013 1 52 . 1 1 9 9 VAL H H 1 8.226 0.002 . 1 . . . . 9 VAL H . 21013 1 53 . 1 1 9 9 VAL HA H 1 3.644 0.001 . 1 . . . . 9 VAL HA . 21013 1 54 . 1 1 9 9 VAL HB H 1 2.184 0.002 . 1 . . . . 9 VAL HB . 21013 1 55 . 1 1 9 9 VAL HG11 H 1 0.910 0.000 . 2 . . . . 9 VAL HG13 . 21013 1 56 . 1 1 9 9 VAL HG12 H 1 1.050 0.000 . 2 . . . . 9 VAL HG12 . 21013 1 57 . 1 1 9 9 VAL HG13 H 1 0.910 0.000 . 2 . . . . 9 VAL HG13 . 21013 1 58 . 1 1 10 10 ILE H H 1 8.424 0.001 . 1 . . . . 10 ILE H . 21013 1 59 . 1 1 10 10 ILE HA H 1 3.968 0.000 . 1 . . . . 10 ILE HA . 21013 1 60 . 1 1 10 10 ILE HB H 1 1.900 0.042 . 1 . . . . 10 ILE HB . 21013 1 61 . 1 1 10 10 ILE HD11 H 1 0.853 0.000 . 1 . . . . 10 ILE HD1 . 21013 1 62 . 1 1 10 10 ILE HD12 H 1 0.853 0.000 . 1 . . . . 10 ILE HD1 . 21013 1 63 . 1 1 10 10 ILE HD13 H 1 0.853 0.000 . 1 . . . . 10 ILE HD1 . 21013 1 64 . 1 1 10 10 ILE HG12 H 1 0.995 0.000 . 2 . . . . 10 ILE HG12 . 21013 1 65 . 1 1 10 10 ILE HG21 H 1 1.485 0.000 . 1 . . . . 10 ILE HG21 . 21013 1 66 . 1 1 10 10 ILE HG22 H 1 1.485 0.000 . 1 . . . . 10 ILE HG21 . 21013 1 67 . 1 1 10 10 ILE HG23 H 1 1.485 0.000 . 1 . . . . 10 ILE HG21 . 21013 1 68 . 1 1 11 11 ARG H H 1 8.227 0.000 . 1 . . . . 11 ARG H . 21013 1 69 . 1 1 11 11 ARG HA H 1 4.304 0.000 . 1 . . . . 11 ARG HA . 21013 1 70 . 1 1 11 11 ARG HB2 H 1 1.602 0.000 . 2 . . . . 11 ARG HB . 21013 1 71 . 1 1 11 11 ARG HB3 H 1 1.602 0.000 . 2 . . . . 11 ARG HB . 21013 1 72 . 1 1 12 12 THR H H 1 8.784 0.000 . 1 . . . . 12 THR H . 21013 1 73 . 1 1 12 12 THR HA H 1 3.964 0.002 . 1 . . . . 12 THR HA . 21013 1 74 . 1 1 12 12 THR HB H 1 3.823 0.003 . 1 . . . . 12 THR HB . 21013 1 75 . 1 1 12 12 THR HG21 H 1 1.136 0.003 . 1 . . . . 12 THR HG . 21013 1 76 . 1 1 12 12 THR HG22 H 1 1.136 0.003 . 1 . . . . 12 THR HG . 21013 1 77 . 1 1 12 12 THR HG23 H 1 1.136 0.003 . 1 . . . . 12 THR HG . 21013 1 78 . 1 1 13 13 VAL H H 1 8.297 0.019 . 1 . . . . 13 VAL H . 21013 1 79 . 1 1 13 13 VAL HA H 1 4.260 0.000 . 1 . . . . 13 VAL HA . 21013 1 80 . 1 1 13 13 VAL HB H 1 2.283 0.000 . 1 . . . . 13 VAL HB . 21013 1 81 . 1 1 13 13 VAL HG11 H 1 0.927 0.000 . 2 . . . . 13 VAL HG . 21013 1 82 . 1 1 13 13 VAL HG12 H 1 0.927 0.000 . 2 . . . . 13 VAL HG . 21013 1 83 . 1 1 13 13 VAL HG13 H 1 0.927 0.000 . 2 . . . . 13 VAL HG . 21013 1 84 . 1 1 13 13 VAL HG21 H 1 0.927 0.000 . 2 . . . . 13 VAL HG . 21013 1 85 . 1 1 13 13 VAL HG22 H 1 0.927 0.000 . 2 . . . . 13 VAL HG . 21013 1 86 . 1 1 13 13 VAL HG23 H 1 0.927 0.000 . 2 . . . . 13 VAL HG . 21013 1 87 . 1 1 14 14 ILE H H 1 8.585 0.000 . 1 . . . . 14 ILE H . 21013 1 88 . 1 1 14 14 ILE HA H 1 3.188 0.000 . 1 . . . . 14 ILE HA . 21013 1 89 . 1 1 14 14 ILE HB H 1 1.858 0.002 . 1 . . . . 14 ILE HB . 21013 1 90 . 1 1 14 14 ILE HD11 H 1 0.850 0.009 . 1 . . . . 14 ILE HD . 21013 1 91 . 1 1 14 14 ILE HD12 H 1 0.850 0.009 . 1 . . . . 14 ILE HD . 21013 1 92 . 1 1 14 14 ILE HD13 H 1 0.850 0.009 . 1 . . . . 14 ILE HD . 21013 1 93 . 1 1 14 14 ILE HG12 H 1 0.982 0.004 . 2 . . . . 14 ILE HG12 . 21013 1 94 . 1 1 14 14 ILE HG21 H 1 1.715 0.000 . 1 . . . . 14 ILE HG21 . 21013 1 95 . 1 1 14 14 ILE HG22 H 1 1.715 0.000 . 1 . . . . 14 ILE HG21 . 21013 1 96 . 1 1 14 14 ILE HG23 H 1 1.715 0.000 . 1 . . . . 14 ILE HG21 . 21013 1 97 . 1 1 15 15 ALA H H 1 8.011 0.002 . 1 . . . . 15 ALA H . 21013 1 98 . 1 1 15 15 ALA HA H 1 4.306 0.001 . 1 . . . . 15 ALA HA . 21013 1 99 . 1 1 15 15 ALA HB1 H 1 1.597 0.002 . 1 . . . . 15 ALA HB . 21013 1 100 . 1 1 15 15 ALA HB2 H 1 1.597 0.002 . 1 . . . . 15 ALA HB . 21013 1 101 . 1 1 15 15 ALA HB3 H 1 1.597 0.002 . 1 . . . . 15 ALA HB . 21013 1 102 . 1 1 16 16 GLY H H 1 8.833 0.007 . 1 . . . . 16 GLY H . 21013 1 103 . 1 1 16 16 GLY HA2 H 1 3.782 0.002 . 2 . . . . 16 GLY HA2 . 21013 1 104 . 1 1 16 16 GLY HA3 H 1 3.639 0.005 . 2 . . . . 16 GLY HA3 . 21013 1 105 . 1 1 17 17 TYR H H 1 8.362 0.000 . 1 . . . . 17 TYR H . 21013 1 106 . 1 1 17 17 TYR HA H 1 3.971 0.000 . 1 . . . . 17 TYR HA . 21013 1 107 . 1 1 17 17 TYR HB2 H 1 1.910 0.000 . 2 . . . . 17 TYR HB2 . 21013 1 108 . 1 1 17 17 TYR HB3 H 1 1.823 0.000 . 2 . . . . 17 TYR HB3 . 21013 1 109 . 1 1 18 18 ASN H H 1 8.615 0.010 . 1 . . . . 18 ASN H . 21013 1 110 . 1 1 18 18 ASN HA H 1 4.296 0.001 . 1 . . . . 18 ASN HA . 21013 1 111 . 1 1 18 18 ASN HB2 H 1 3.002 0.002 . 2 . . . . 18 ASN HB2 . 21013 1 112 . 1 1 18 18 ASN HB3 H 1 2.714 0.010 . 2 . . . . 18 ASN HB3 . 21013 1 113 . 1 1 19 19 LEU H H 1 7.800 0.000 . 1 . . . . 19 LEU H . 21013 1 114 . 1 1 19 19 LEU HA H 1 3.895 0.000 . 1 . . . . 19 LEU HA . 21013 1 115 . 1 1 19 19 LEU HB2 H 1 1.845 0.000 . 2 . . . . 19 LEU HB . 21013 1 116 . 1 1 19 19 LEU HB3 H 1 1.845 0.000 . 2 . . . . 19 LEU HB . 21013 1 117 . 1 1 19 19 LEU HD11 H 1 0.872 0.000 . 2 . . . . 19 LEU HD1 . 21013 1 118 . 1 1 19 19 LEU HD12 H 1 0.872 0.000 . 2 . . . . 19 LEU HD1 . 21013 1 119 . 1 1 19 19 LEU HD13 H 1 0.872 0.000 . 2 . . . . 19 LEU HD1 . 21013 1 120 . 1 1 19 19 LEU HD21 H 1 1.647 0.000 . 2 . . . . 19 LEU HG21 . 21013 1 121 . 1 1 19 19 LEU HD22 H 1 1.270 0.000 . 2 . . . . 19 LEU HG23 . 21013 1 122 . 1 1 19 19 LEU HD23 H 1 1.270 0.000 . 2 . . . . 19 LEU HG23 . 21013 1 123 . 1 1 20 20 TYR H H 1 8.423 0.003 . 1 . . . . 20 TYR H . 21013 1 124 . 1 1 20 20 TYR HA H 1 4.083 0.113 . 1 . . . . 20 TYR HA . 21013 1 125 . 1 1 20 20 TYR HB2 H 1 3.279 0.001 . 2 . . . . 20 TYR HB2 . 21013 1 126 . 1 1 20 20 TYR HB3 H 1 3.008 0.002 . 2 . . . . 20 TYR HB3 . 21013 1 127 . 1 1 21 21 ARG H H 1 7.631 0.000 . 1 . . . . 21 ARG H . 21013 1 128 . 1 1 21 21 ARG HA H 1 4.124 0.000 . 1 . . . . 21 ARG HA . 21013 1 129 . 1 1 21 21 ARG HB2 H 1 1.842 0.000 . 2 . . . . 21 ARG HB2 . 21013 1 130 . 1 1 21 21 ARG HB3 H 1 1.473 0.000 . 2 . . . . 21 ARG HB3 . 21013 1 131 . 1 1 21 21 ARG HG2 H 1 1.312 0.001 . 2 . . . . 21 ARG HG . 21013 1 132 . 1 1 21 21 ARG HG3 H 1 1.312 0.001 . 2 . . . . 21 ARG HG . 21013 1 133 . 1 1 22 22 ALA H H 1 7.663 0.005 . 1 . . . . 22 ALA H . 21013 1 134 . 1 1 22 22 ALA HA H 1 4.159 0.001 . 1 . . . . 22 ALA HA . 21013 1 135 . 1 1 22 22 ALA HB1 H 1 1.488 0.000 . 1 . . . . 22 ALA HB . 21013 1 136 . 1 1 22 22 ALA HB2 H 1 1.488 0.000 . 1 . . . . 22 ALA HB . 21013 1 137 . 1 1 22 22 ALA HB3 H 1 1.488 0.000 . 1 . . . . 22 ALA HB . 21013 1 138 . 1 1 23 23 ILE H H 1 7.755 0.001 . 1 . . . . 23 ILE H . 21013 1 139 . 1 1 23 23 ILE HA H 1 3.903 0.000 . 1 . . . . 23 ILE HA . 21013 1 140 . 1 1 23 23 ILE HB H 1 1.811 0.000 . 1 . . . . 23 ILE HB . 21013 1 141 . 1 1 23 23 ILE HD11 H 1 0.821 0.000 . 1 . . . . 23 ILE HD . 21013 1 142 . 1 1 23 23 ILE HD12 H 1 0.821 0.000 . 1 . . . . 23 ILE HD . 21013 1 143 . 1 1 23 23 ILE HD13 H 1 0.821 0.000 . 1 . . . . 23 ILE HD . 21013 1 144 . 1 1 23 23 ILE HG12 H 1 0.904 0.000 . 2 . . . . 23 ILE HG12 . 21013 1 145 . 1 1 23 23 ILE HG21 H 1 1.222 0.000 . 1 . . . . 23 ILE HG23 . 21013 1 146 . 1 1 23 23 ILE HG22 H 1 1.222 0.000 . 1 . . . . 23 ILE HG23 . 21013 1 147 . 1 1 23 23 ILE HG23 H 1 1.222 0.000 . 1 . . . . 23 ILE HG23 . 21013 1 stop_ save_