################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31036 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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' . . . 31036 1 2 '2D 1H-1H NOESY' . . . 31036 1 3 '2D 1H-13C HSQC' . . . 31036 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 HIS H H 1 7.345 0 . 1 . . . . A 1 HIS H1 . 31036 1 2 . 1 . 1 1 1 HIS HA H 1 4.507 0 . 1 . . . . A 1 HIS HA . 31036 1 3 . 1 . 1 1 1 HIS HB2 H 1 3.471 0 . 2 . . . . A 1 HIS HB2 . 31036 1 4 . 1 . 1 1 1 HIS HB3 H 1 3.373 0 . 2 . . . . A 1 HIS HB3 . 31036 1 5 . 1 . 1 2 2 THR H H 1 8.453 0 . 1 . . . . A 2 THR H . 31036 1 6 . 1 . 1 2 2 THR HA H 1 4.683 0 . 1 . . . . A 2 THR HA . 31036 1 7 . 1 . 1 2 2 THR HB H 1 5.280 0 . 1 . . . . A 2 THR HB . 31036 1 8 . 1 . 1 2 2 THR HG21 H 1 1.163 0 . 1 . . . . A 2 THR HG21 . 31036 1 9 . 1 . 1 2 2 THR HG22 H 1 1.163 0 . 1 . . . . A 2 THR HG22 . 31036 1 10 . 1 . 1 2 2 THR HG23 H 1 1.163 0 . 1 . . . . A 2 THR HG23 . 31036 1 11 . 1 . 1 3 3 ASP H H 1 8.850 0 . 1 . . . . A 3 ASP H . 31036 1 12 . 1 . 1 3 3 ASP HA H 1 4.996 0 . 1 . . . . A 3 ASP HA . 31036 1 13 . 1 . 1 3 3 ASP HB2 H 1 2.806 0 . 2 . . . . A 3 ASP HB2 . 31036 1 14 . 1 . 1 3 3 ASP HB3 H 1 2.649 0 . 2 . . . . A 3 ASP HB3 . 31036 1 15 . 1 . 1 4 4 GLY H H 1 8.374 0 . 1 . . . . A 4 GLY H . 31036 1 16 . 1 . 1 4 4 GLY HA2 H 1 4.233 0 . 2 . . . . A 4 GLY HA2 . 31036 1 17 . 1 . 1 4 4 GLY HA3 H 1 3.686 0 . 2 . . . . A 4 GLY HA3 . 31036 1 18 . 1 . 1 5 5 GLN H H 1 8.635 0 . 1 . . . . A 5 GLN H . 31036 1 19 . 1 . 1 5 5 GLN HA H 1 4.585 0 . 1 . . . . A 5 GLN HA . 31036 1 20 . 1 . 1 5 5 GLN HB2 H 1 1.984 0 . 1 . . . . A 5 GLN HB2 . 31036 1 21 . 1 . 1 5 5 GLN HB3 H 1 1.984 0 . 1 . . . . A 5 GLN HB3 . 31036 1 22 . 1 . 1 5 5 GLN HG2 H 1 2.258 0 . 1 . . . . A 5 GLN HG2 . 31036 1 23 . 1 . 1 5 5 GLN HG3 H 1 2.258 0 . 1 . . . . A 5 GLN HG3 . 31036 1 24 . 1 . 1 6 6 THR H H 1 8.092 0 . 1 . . . . A 6 THR H . 31036 1 25 . 1 . 1 6 6 THR HA H 1 4.664 0 . 1 . . . . A 6 THR HA . 31036 1 26 . 1 . 1 6 6 THR HB H 1 5.137 0 . 1 . . . . A 6 THR HB . 31036 1 27 . 1 . 1 6 6 THR HG21 H 1 0.928 0 . 1 . . . . A 6 THR HG21 . 31036 1 28 . 1 . 1 6 6 THR HG22 H 1 0.928 0 . 1 . . . . A 6 THR HG22 . 31036 1 29 . 1 . 1 6 6 THR HG23 H 1 0.928 0 . 1 . . . . A 6 THR HG23 . 31036 1 30 . 1 . 1 7 7 ASN H H 1 8.993 0 . 1 . . . . A 7 ASN H . 31036 1 31 . 1 . 1 7 7 ASN HA H 1 5.192 0 . 1 . . . . A 7 ASN HA . 31036 1 32 . 1 . 1 7 7 ASN HB2 H 1 2.728 0 . 2 . . . . A 7 ASN HB2 . 31036 1 33 . 1 . 1 7 7 ASN HB3 H 1 2.591 0 . 2 . . . . A 7 ASN HB3 . 31036 1 34 . 1 . 1 8 8 THR H H 1 8.120 0 . 1 . . . . A 8 THR H . 31036 1 35 . 1 . 1 8 8 THR HA H 1 4.742 0 . 1 . . . . A 8 THR HA . 31036 1 36 . 1 . 1 8 8 THR HB H 1 5.172 0 . 1 . . . . A 8 THR HB . 31036 1 37 . 1 . 1 8 8 THR HG21 H 1 0.850 0 . 1 . . . . A 8 THR HG21 . 31036 1 38 . 1 . 1 8 8 THR HG22 H 1 0.850 0 . 1 . . . . A 8 THR HG22 . 31036 1 39 . 1 . 1 8 8 THR HG23 H 1 0.850 0 . 1 . . . . A 8 THR HG23 . 31036 1 40 . 1 . 1 9 9 VAL H H 1 8.854 0 . 1 . . . . A 9 VAL H . 31036 1 41 . 1 . 1 9 9 VAL HA H 1 4.468 0 . 1 . . . . A 9 VAL HA . 31036 1 42 . 1 . 1 9 9 VAL HB H 1 1.848 0 . 1 . . . . A 9 VAL HB . 31036 1 43 . 1 . 1 9 9 VAL HG11 H 1 0.870 0 . 1 . . . . A 9 VAL HG11 . 31036 1 44 . 1 . 1 9 9 VAL HG12 H 1 0.870 0 . 1 . . . . A 9 VAL HG12 . 31036 1 45 . 1 . 1 9 9 VAL HG13 H 1 0.870 0 . 1 . . . . A 9 VAL HG13 . 31036 1 46 . 1 . 1 9 9 VAL HG21 H 1 0.870 0 . 1 . . . . A 9 VAL HG21 . 31036 1 47 . 1 . 1 9 9 VAL HG22 H 1 0.870 0 . 1 . . . . A 9 VAL HG22 . 31036 1 48 . 1 . 1 9 9 VAL HG23 H 1 0.870 0 . 1 . . . . A 9 VAL HG23 . 31036 1 49 . 1 . 1 10 10 THR H H 1 7.996 0 . 1 . . . . A 10 THR H . 31036 1 50 . 1 . 1 10 10 THR HA H 1 4.644 0 . 1 . . . . A 10 THR HA . 31036 1 51 . 1 . 1 10 10 THR HB H 1 5.236 0 . 1 . . . . A 10 THR HB . 31036 1 52 . 1 . 1 10 10 THR HG21 H 1 0.889 0 . 1 . . . . A 10 THR HG21 . 31036 1 53 . 1 . 1 10 10 THR HG22 H 1 0.889 0 . 1 . . . . A 10 THR HG22 . 31036 1 54 . 1 . 1 10 10 THR HG23 H 1 0.889 0 . 1 . . . . A 10 THR HG23 . 31036 1 55 . 1 . 1 11 11 ASP H H 1 8.873 0 . 1 . . . . A 11 ASP H . 31036 1 56 . 1 . 1 11 11 ASP HA H 1 4.664 0 . 1 . . . . A 11 ASP HA . 31036 1 57 . 1 . 1 11 11 ASP HB2 H 1 2.771 0 . 2 . . . . A 11 ASP HB2 . 31036 1 58 . 1 . 1 11 11 ASP HB3 H 1 2.757 0 . 2 . . . . A 11 ASP HB3 . 31036 1 59 . 1 . 1 12 12 GLY H H 1 8.178 0 . 1 . . . . A 12 GLY H . 31036 1 60 . 1 . 1 12 12 GLY HA2 H 1 3.901 0 . 2 . . . . A 12 GLY HA2 . 31036 1 61 . 1 . 1 12 12 GLY HA3 H 1 3.764 0 . 2 . . . . A 12 GLY HA3 . 31036 1 62 . 1 . 1 13 13 GLY H H 1 8.126 0 . 1 . . . . A 13 GLY H . 31036 1 63 . 1 . 1 13 13 GLY HA2 H 1 3.862 0 . 1 . . . . A 13 GLY HA2 . 31036 1 64 . 1 . 1 13 13 GLY HA3 H 1 3.862 0 . 1 . . . . A 13 GLY HA3 . 31036 1 65 . 1 . 1 14 14 ASP H H 1 8.572 0 . 1 . . . . A 14 ASP H . 31036 1 66 . 1 . 1 14 14 ASP HA H 1 4.583 0 . 1 . . . . A 14 ASP HA . 31036 1 67 . 1 . 1 14 14 ASP HB2 H 1 3.138 0 . 2 . . . . A 14 ASP HB2 . 31036 1 68 . 1 . 1 14 14 ASP HB3 H 1 2.747 0 . 2 . . . . A 14 ASP HB3 . 31036 1 69 . 1 . 1 15 15 GLY HA2 H 1 4.238 0 . 2 . . . . A 15 GLY HA2 . 31036 1 70 . 1 . 1 15 15 GLY HA3 H 1 4.205 0 . 2 . . . . A 15 GLY HA3 . 31036 1 71 . 1 . 1 16 16 ARG H H 1 8.436 0 . 1 . . . . A 16 ARG H . 31036 1 72 . 1 . 1 16 16 ARG HA H 1 4.018 0 . 1 . . . . A 16 ARG HA . 31036 1 73 . 1 . 1 16 16 ARG HB2 H 1 1.495 0 . 2 . . . . A 16 ARG HB2 . 31036 1 74 . 1 . 1 16 16 ARG HB3 H 1 1.451 0 . 2 . . . . A 16 ARG HB3 . 31036 1 75 . 1 . 1 16 16 ARG HG2 H 1 1.163 0 . 1 . . . . A 16 ARG HG2 . 31036 1 76 . 1 . 1 16 16 ARG HG3 H 1 1.163 0 . 1 . . . . A 16 ARG HG3 . 31036 1 77 . 1 . 1 16 16 ARG HD2 H 1 2.943 0 . 1 . . . . A 16 ARG HD2 . 31036 1 78 . 1 . 1 16 16 ARG HD3 H 1 2.943 0 . 1 . . . . A 16 ARG HD3 . 31036 1 79 . 1 . 1 16 16 ARG HE H 1 6.935 0 . 1 . . . . A 16 ARG HE . 31036 1 80 . 1 . 1 17 17 TYR H H 1 7.836 0 . 1 . . . . A 17 TYR H . 31036 1 81 . 1 . 1 17 17 TYR HA H 1 4.527 0 . 1 . . . . A 17 TYR HA . 31036 1 82 . 1 . 1 17 17 TYR HB2 H 1 3.119 0 . 2 . . . . A 17 TYR HB2 . 31036 1 83 . 1 . 1 17 17 TYR HB3 H 1 2.825 0 . 2 . . . . A 17 TYR HB3 . 31036 1 84 . 1 . 1 17 17 TYR HD1 H 1 7.042 0 . 1 . . . . A 17 TYR HD1 . 31036 1 85 . 1 . 1 17 17 TYR HD2 H 1 7.042 0 . 1 . . . . A 17 TYR HD2 . 31036 1 86 . 1 . 1 17 17 TYR HE1 H 1 6.737 0 . 1 . . . . A 17 TYR HE1 . 31036 1 87 . 1 . 1 17 17 TYR HE2 H 1 6.737 0 . 1 . . . . A 17 TYR HE2 . 31036 1 88 . 1 . 1 18 18 THR H H 1 7.597 0 . 1 . . . . A 18 THR H . 31036 1 89 . 1 . 1 18 18 THR HA H 1 4.214 0 . 1 . . . . A 18 THR HA . 31036 1 90 . 1 . 1 18 18 THR HB H 1 4.077 0 . 1 . . . . A 18 THR HB . 31036 1 91 . 1 . 1 18 18 THR HG21 H 1 1.026 0 . 1 . . . . A 18 THR HG21 . 31036 1 92 . 1 . 1 18 18 THR HG22 H 1 1.026 0 . 1 . . . . A 18 THR HG22 . 31036 1 93 . 1 . 1 18 18 THR HG23 H 1 1.026 0 . 1 . . . . A 18 THR HG23 . 31036 1 94 . 1 . 1 19 19 ASN H H 1 8.218 0 . 1 . . . . A 19 ASN H . 31036 1 95 . 1 . 1 19 19 ASN HA H 1 4.644 0 . 1 . . . . A 19 ASN HA . 31036 1 96 . 1 . 1 19 19 ASN HB2 H 1 2.720 0 . 2 . . . . A 19 ASN HB2 . 31036 1 97 . 1 . 1 19 19 ASN HB3 H 1 2.630 0 . 2 . . . . A 19 ASN HB3 . 31036 1 98 . 1 . 1 20 20 LYS H H 1 8.141 0 . 1 . . . . A 20 LYS H . 31036 1 99 . 1 . 1 20 20 LYS HA H 1 4.468 0 . 1 . . . . A 20 LYS HA . 31036 1 100 . 1 . 1 20 20 LYS HB2 H 1 1.652 0 . 1 . . . . A 20 LYS HB2 . 31036 1 101 . 1 . 1 20 20 LYS HB3 H 1 1.652 0 . 1 . . . . A 20 LYS HB3 . 31036 1 102 . 1 . 1 20 20 LYS HG2 H 1 1.359 0 . 1 . . . . A 20 LYS HG2 . 31036 1 103 . 1 . 1 20 20 LYS HG3 H 1 1.359 0 . 1 . . . . A 20 LYS HG3 . 31036 1 104 . 1 . 1 20 20 LYS HD2 H 1 1.574 0 . 2 . . . . A 20 LYS HD2 . 31036 1 105 . 1 . 1 20 20 LYS HD3 H 1 1.535 0 . 2 . . . . A 20 LYS HD3 . 31036 1 106 . 1 . 1 20 20 LYS HE2 H 1 1.828 0 . 1 . . . . A 20 LYS HE2 . 31036 1 107 . 1 . 1 20 20 LYS HE3 H 1 1.828 0 . 1 . . . . A 20 LYS HE3 . 31036 1 108 . 1 . 1 21 21 ASP H H 1 8.395 0 . 1 . . . . A 21 ASP H . 31036 1 109 . 1 . 1 21 21 ASP HA H 1 4.898 0 . 1 . . . . A 21 ASP HA . 31036 1 110 . 1 . 1 21 21 ASP HB2 H 1 3.256 0 . 2 . . . . A 21 ASP HB2 . 31036 1 111 . 1 . 1 21 21 ASP HB3 H 1 2.767 0 . 2 . . . . A 21 ASP HB3 . 31036 1 112 . 1 . 1 22 22 SER H H 1 8.640 0 . 1 . . . . A 22 SER H . 31036 1 113 . 1 . 1 22 22 SER HA H 1 5.250 0 . 1 . . . . A 22 SER HA . 31036 1 114 . 1 . 1 22 22 SER HB2 H 1 3.784 0 . 1 . . . . A 22 SER HB2 . 31036 1 115 . 1 . 1 22 22 SER HB3 H 1 3.784 0 . 1 . . . . A 22 SER HB3 . 31036 1 116 . 1 . 1 23 23 ASP H H 1 8.315 0 . 1 . . . . A 23 ASP H . 31036 1 117 . 1 . 1 23 23 ASP HA H 1 4.820 0 . 1 . . . . A 23 ASP HA . 31036 1 118 . 1 . 1 23 23 ASP HB2 H 1 3.197 0 . 2 . . . . A 23 ASP HB2 . 31036 1 119 . 1 . 1 23 23 ASP HB3 H 1 2.627 0 . 2 . . . . A 23 ASP HB3 . 31036 1 120 . 1 . 1 24 24 THR H H 1 8.534 0 . 1 . . . . A 24 THR H . 31036 1 121 . 1 . 1 24 24 THR HA H 1 5.113 0 . 1 . . . . A 24 THR HA . 31036 1 122 . 1 . 1 24 24 THR HB H 1 3.979 0 . 1 . . . . A 24 THR HB . 31036 1 123 . 1 . 1 24 24 THR HG21 H 1 1.124 0 . 1 . . . . A 24 THR HG21 . 31036 1 124 . 1 . 1 24 24 THR HG22 H 1 1.124 0 . 1 . . . . A 24 THR HG22 . 31036 1 125 . 1 . 1 24 24 THR HG23 H 1 1.124 0 . 1 . . . . A 24 THR HG23 . 31036 1 126 . 1 . 1 25 25 ASP H H 1 8.532 0 . 1 . . . . A 25 ASP H . 31036 1 127 . 1 . 1 25 25 ASP HA H 1 4.742 0 . 1 . . . . A 25 ASP HA . 31036 1 128 . 1 . 1 25 25 ASP HB2 H 1 3.175 0 . 2 . . . . A 25 ASP HB2 . 31036 1 129 . 1 . 1 25 25 ASP HB3 H 1 2.571 0 . 2 . . . . A 25 ASP HB3 . 31036 1 130 . 1 . 1 26 26 HIS H H 1 8.558 0 . 1 . . . . A 26 HIS H . 31036 1 131 . 1 . 1 26 26 HIS HA H 1 5.270 0 . 1 . . . . A 26 HIS HA . 31036 1 132 . 1 . 1 26 26 HIS HB2 H 1 3.164 0 . 2 . . . . A 26 HIS HB2 . 31036 1 133 . 1 . 1 26 26 HIS HB3 H 1 2.884 0 . 2 . . . . A 26 HIS HB3 . 31036 1 134 . 1 . 1 27 27 ARG H H 1 8.671 0 . 1 . . . . A 27 ARG H . 31036 1 135 . 1 . 1 27 27 ARG HA H 1 4.507 0 . 1 . . . . A 27 ARG HA . 31036 1 136 . 1 . 1 27 27 ARG HB2 H 1 1.476 0 . 1 . . . . A 27 ARG HB2 . 31036 1 137 . 1 . 1 27 27 ARG HB3 H 1 1.476 0 . 1 . . . . A 27 ARG HB3 . 31036 1 138 . 1 . 1 27 27 ARG HG2 H 1 1.261 0 . 2 . . . . A 27 ARG HG2 . 31036 1 139 . 1 . 1 27 27 ARG HG3 H 1 1.320 0 . 2 . . . . A 27 ARG HG3 . 31036 1 140 . 1 . 1 27 27 ARG HD2 H 1 3.001 0 . 1 . . . . A 27 ARG HD2 . 31036 1 141 . 1 . 1 27 27 ARG HD3 H 1 3.001 0 . 1 . . . . A 27 ARG HD3 . 31036 1 142 . 1 . 1 27 27 ARG HE H 1 7.013 0 . 1 . . . . A 27 ARG HE . 31036 1 143 . 1 . 1 28 28 GLU H H 1 8.580 0 . 1 . . . . A 28 GLU H . 31036 1 144 . 1 . 1 28 28 GLU HA H 1 4.585 0 . 1 . . . . A 28 GLU HA . 31036 1 145 . 1 . 1 28 28 GLU HB2 H 1 1.887 0 . 2 . . . . A 28 GLU HB2 . 31036 1 146 . 1 . 1 28 28 GLU HB3 H 1 1.945 0 . 2 . . . . A 28 GLU HB3 . 31036 1 147 . 1 . 1 28 28 GLU HG2 H 1 2.395 0 . 1 . . . . A 28 GLU HG2 . 31036 1 148 . 1 . 1 28 28 GLU HG3 H 1 2.395 0 . 1 . . . . A 28 GLU HG3 . 31036 1 149 . 1 . 1 29 29 ASP H H 1 8.293 0 . 1 . . . . A 29 ASP H . 31036 1 150 . 1 . 1 29 29 ASP HA H 1 4.527 0 . 1 . . . . A 29 ASP HA . 31036 1 151 . 1 . 1 29 29 ASP HB2 H 1 3.119 0 . 2 . . . . A 29 ASP HB2 . 31036 1 152 . 1 . 1 29 29 ASP HB3 H 1 2.610 0 . 2 . . . . A 29 ASP HB3 . 31036 1 stop_ save_