################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6952 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 TOCSY' 1 $sample_1 . 6952 1 2 '2D NOESY' 1 $sample_1 . 6952 1 3 DQF-COSY 1 $sample_1 . 6952 1 4 E-COSY 1 $sample_1 . 6952 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.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 2 2 ALA H H 1 9.105 0.01 . . . . . . . . . . . 6952 1 2 . 1 1 2 2 ALA HB1 H 1 1.315 0.003 . . . . . . . . . . . 6952 1 3 . 1 1 2 2 ALA HB2 H 1 1.315 0.003 . . . . . . . . . . . 6952 1 4 . 1 1 2 2 ALA HB3 H 1 1.315 0.003 . . . . . . . . . . . 6952 1 5 . 1 1 3 3 ILE HA H 1 3.969 0.003 . . . . . . . . . . . 6952 1 6 . 1 1 3 3 ILE HB H 1 1.698 0.002 . . . . . . . . . . . 6952 1 7 . 1 1 3 3 ILE H H 1 8.114 0.002 . . . . . . . . . . . 6952 1 8 . 1 1 3 3 ILE HD11 H 1 0.778 0.01 . . . . . . . . . . . 6952 1 9 . 1 1 3 3 ILE HD12 H 1 0.778 0.01 . . . . . . . . . . . 6952 1 10 . 1 1 3 3 ILE HD13 H 1 0.778 0.01 . . . . . . . . . . . 6952 1 11 . 1 1 3 3 ILE HG12 H 1 1.402 0.002 . . . . . . . . . . . 6952 1 12 . 1 1 3 3 ILE HG21 H 1 1.098 0.01 . . . . . . . . . . . 6952 1 13 . 1 1 3 3 ILE HG22 H 1 1.098 0.01 . . . . . . . . . . . 6952 1 14 . 1 1 3 3 ILE HG23 H 1 1.098 0.01 . . . . . . . . . . . 6952 1 15 . 1 1 4 4 SER HA H 1 4.235 0.001 . . . . . . . . . . . 6952 1 16 . 1 1 4 4 SER HB2 H 1 3.833 0.001 . . . . . . . . . . . 6952 1 17 . 1 1 4 4 SER HB3 H 1 3.704 0.004 . . . . . . . . . . . 6952 1 18 . 1 1 4 4 SER H H 1 8.115 0.001 . . . . . . . . . . . 6952 1 19 . 1 1 5 5 CYS HA H 1 4.426 0.001 . . . . . . . . . . . 6952 1 20 . 1 1 5 5 CYS HB2 H 1 3.017 0.006 . . . . . . . . . . . 6952 1 21 . 1 1 5 5 CYS HB3 H 1 2.563 0.005 . . . . . . . . . . . 6952 1 22 . 1 1 5 5 CYS H H 1 8.181 0.001 . . . . . . . . . . . 6952 1 23 . 1 1 6 6 GLY HA2 H 1 3.770 0.003 . . . . . . . . . . . 6952 1 24 . 1 1 6 6 GLY HA3 H 1 3.681 0.010 . . . . . . . . . . . 6952 1 25 . 1 1 6 6 GLY H H 1 7.750 0.002 . . . . . . . . . . . 6952 1 26 . 1 1 7 7 GLU HA H 1 4.471 0.002 . . . . . . . . . . . 6952 1 27 . 1 1 7 7 GLU HB2 H 1 2.479 0.004 . . . . . . . . . . . 6952 1 28 . 1 1 7 7 GLU HB3 H 1 2.250 0.003 . . . . . . . . . . . 6952 1 29 . 1 1 7 7 GLU HG2 H 1 1.826 0.008 . . . . . . . . . . . 6952 1 30 . 1 1 7 7 GLU HG3 H 1 1.726 0.003 . . . . . . . . . . . 6952 1 31 . 1 1 7 7 GLU H H 1 8.732 0.002 . . . . . . . . . . . 6952 1 32 . 1 1 8 8 THR HA H 1 4.425 0.002 . . . . . . . . . . . 6952 1 33 . 1 1 8 8 THR HB H 1 3.903 0.001 . . . . . . . . . . . 6952 1 34 . 1 1 8 8 THR H H 1 8.331 0.001 . . . . . . . . . . . 6952 1 35 . 1 1 8 8 THR HG21 H 1 1.087 0.003 . . . . . . . . . . . 6952 1 36 . 1 1 8 8 THR HG22 H 1 1.087 0.003 . . . . . . . . . . . 6952 1 37 . 1 1 8 8 THR HG23 H 1 1.087 0.003 . . . . . . . . . . . 6952 1 38 . 1 1 9 9 CYS HA H 1 4.996 0.001 . . . . . . . . . . . 6952 1 39 . 1 1 9 9 CYS HB2 H 1 3.137 0.001 . . . . . . . . . . . 6952 1 40 . 1 1 9 9 CYS HB3 H 1 2.500 0.004 . . . . . . . . . . . 6952 1 41 . 1 1 9 9 CYS H H 1 8.138 0.004 . . . . . . . . . . . 6952 1 42 . 1 1 10 10 PHE HA H 1 4.276 0.002 . . . . . . . . . . . 6952 1 43 . 1 1 10 10 PHE HB2 H 1 3.179 0.002 . . . . . . . . . . . 6952 1 44 . 1 1 10 10 PHE HB3 H 1 2.809 0.003 . . . . . . . . . . . 6952 1 45 . 1 1 10 10 PHE H H 1 8.448 0.001 . . . . . . . . . . . 6952 1 46 . 1 1 10 10 PHE HD1 H 1 7.226 0.003 . . . . . . . . . . . 6952 1 47 . 1 1 12 12 PHE HA H 1 4.101 0.468 . . . . . . . . . . . 6952 1 48 . 1 1 12 12 PHE H H 1 7.709 0.002 . . . . . . . . . . . 6952 1 49 . 1 1 12 12 PHE HB2 H 1 3.563 0.468 . . . . . . . . . . . 6952 1 50 . 1 1 12 12 PHE HD1 H 1 7.070 0.01 . . . . . . . . . . . 6952 1 51 . 1 1 13 13 LYS HA H 1 4.543 0.002 . . . . . . . . . . . 6952 1 52 . 1 1 13 13 LYS HB2 H 1 1.501 0.001 . . . . . . . . . . . 6952 1 53 . 1 1 13 13 LYS HB3 H 1 1.423 0.002 . . . . . . . . . . . 6952 1 54 . 1 1 13 13 LYS H H 1 7.354 0.002 . . . . . . . . . . . 6952 1 55 . 1 1 13 13 LYS HD2 H 1 1.126 0.007 . . . . . . . . . . . 6952 1 56 . 1 1 13 13 LYS HG2 H 1 1.085 0.002 . . . . . . . . . . . 6952 1 57 . 1 1 14 14 CYS HA H 1 4.513 0.001 . . . . . . . . . . . 6952 1 58 . 1 1 14 14 CYS HB2 H 1 2.957 0.003 . . . . . . . . . . . 6952 1 59 . 1 1 14 14 CYS HB3 H 1 2.544 0.007 . . . . . . . . . . . 6952 1 60 . 1 1 14 14 CYS H H 1 8.372 0.003 . . . . . . . . . . . 6952 1 61 . 1 1 15 15 TYR HA H 1 4.291 0.01 . . . . . . . . . . . 6952 1 62 . 1 1 15 15 TYR HB2 H 1 3.058 0.001 . . . . . . . . . . . 6952 1 63 . 1 1 15 15 TYR HB3 H 1 2.772 0.01 . . . . . . . . . . . 6952 1 64 . 1 1 15 15 TYR H H 1 10.630 0.002 . . . . . . . . . . . 6952 1 65 . 1 1 15 15 TYR HD1 H 1 7.088 0.001 . . . . . . . . . . . 6952 1 66 . 1 1 16 16 THR HA H 1 4.354 0.003 . . . . . . . . . . . 6952 1 67 . 1 1 16 16 THR HB H 1 4.115 0.002 . . . . . . . . . . . 6952 1 68 . 1 1 16 16 THR H H 1 9.027 0.001 . . . . . . . . . . . 6952 1 69 . 1 1 16 16 THR HG21 H 1 1.283 0.002 . . . . . . . . . . . 6952 1 70 . 1 1 16 16 THR HG22 H 1 1.283 0.002 . . . . . . . . . . . 6952 1 71 . 1 1 16 16 THR HG23 H 1 1.283 0.002 . . . . . . . . . . . 6952 1 72 . 1 1 17 17 PRO HA H 1 4.119 0.043 . . . . . . . . . . . 6952 1 73 . 1 1 17 17 PRO HB2 H 1 2.237 0.002 . . . . . . . . . . . 6952 1 74 . 1 1 17 17 PRO HB3 H 1 1.766 0.005 . . . . . . . . . . . 6952 1 75 . 1 1 17 17 PRO HD2 H 1 4.001 0.004 . . . . . . . . . . . 6952 1 76 . 1 1 17 17 PRO HD3 H 1 3.642 0.004 . . . . . . . . . . . 6952 1 77 . 1 1 17 17 PRO HG2 H 1 2.014 0.002 . . . . . . . . . . . 6952 1 78 . 1 1 17 17 PRO HG3 H 1 1.909 0.002 . . . . . . . . . . . 6952 1 79 . 1 1 18 18 ARG HA H 1 3.765 0.002 . . . . . . . . . . . 6952 1 80 . 1 1 18 18 ARG HB2 H 1 2.042 0.003 . . . . . . . . . . . 6952 1 81 . 1 1 18 18 ARG HB3 H 1 1.894 0.005 . . . . . . . . . . . 6952 1 82 . 1 1 18 18 ARG HE H 1 7.096 0.001 . . . . . . . . . . . 6952 1 83 . 1 1 18 18 ARG H H 1 8.261 0.002 . . . . . . . . . . . 6952 1 84 . 1 1 18 18 ARG HD2 H 1 3.095 0.003 . . . . . . . . . . . 6952 1 85 . 1 1 18 18 ARG HG2 H 1 1.451 0.002 . . . . . . . . . . . 6952 1 86 . 1 1 19 19 CYS HA H 1 4.844 0.001 . . . . . . . . . . . 6952 1 87 . 1 1 19 19 CYS HB2 H 1 3.176 0.003 . . . . . . . . . . . 6952 1 88 . 1 1 19 19 CYS HB3 H 1 2.550 0.001 . . . . . . . . . . . 6952 1 89 . 1 1 19 19 CYS H H 1 7.458 0.002 . . . . . . . . . . . 6952 1 90 . 1 1 20 20 SER HA H 1 4.552 0.002 . . . . . . . . . . . 6952 1 91 . 1 1 20 20 SER HB2 H 1 3.639 0.001 . . . . . . . . . . . 6952 1 92 . 1 1 20 20 SER HB3 H 1 3.605 0.001 . . . . . . . . . . . 6952 1 93 . 1 1 20 20 SER H H 1 9.511 0.001 . . . . . . . . . . . 6952 1 94 . 1 1 21 21 CYS HA H 1 4.343 0.001 . . . . . . . . . . . 6952 1 95 . 1 1 21 21 CYS HB2 H 1 2.997 0.001 . . . . . . . . . . . 6952 1 96 . 1 1 21 21 CYS HB3 H 1 2.695 0.003 . . . . . . . . . . . 6952 1 97 . 1 1 21 21 CYS H H 1 8.959 0.001 . . . . . . . . . . . 6952 1 98 . 1 1 22 22 SER HA H 1 4.638 0.002 . . . . . . . . . . . 6952 1 99 . 1 1 22 22 SER HB2 H 1 3.823 0.001 . . . . . . . . . . . 6952 1 100 . 1 1 22 22 SER HB3 H 1 3.584 0.003 . . . . . . . . . . . 6952 1 101 . 1 1 22 22 SER H H 1 8.935 0.002 . . . . . . . . . . . 6952 1 102 . 1 1 23 23 TYR HA H 1 3.874 0.002 . . . . . . . . . . . 6952 1 103 . 1 1 23 23 TYR HB2 H 1 2.921 0.002 . . . . . . . . . . . 6952 1 104 . 1 1 23 23 TYR HB3 H 1 2.776 0.004 . . . . . . . . . . . 6952 1 105 . 1 1 23 23 TYR H H 1 8.165 0.002 . . . . . . . . . . . 6952 1 106 . 1 1 23 23 TYR HD1 H 1 6.675 0.002 . . . . . . . . . . . 6952 1 107 . 1 1 24 24 PRO HA H 1 3.339 0.003 . . . . . . . . . . . 6952 1 108 . 1 1 24 24 PRO HB2 H 1 1.564 0.002 . . . . . . . . . . . 6952 1 109 . 1 1 24 24 PRO HB3 H 1 0.162 0.001 . . . . . . . . . . . 6952 1 110 . 1 1 24 24 PRO HG2 H 1 1.204 0.001 . . . . . . . . . . . 6952 1 111 . 1 1 24 24 PRO HG3 H 1 1.173 0.008 . . . . . . . . . . . 6952 1 112 . 1 1 24 24 PRO HD2 H 1 3.177 0.004 . . . . . . . . . . . 6952 1 113 . 1 1 25 25 VAL HA H 1 4.127 0.001 . . . . . . . . . . . 6952 1 114 . 1 1 25 25 VAL HB H 1 1.818 0.002 . . . . . . . . . . . 6952 1 115 . 1 1 25 25 VAL H H 1 8.204 0.006 . . . . . . . . . . . 6952 1 116 . 1 1 25 25 VAL HG11 H 1 0.737 0.005 . . . . . . . . . . . 6952 1 117 . 1 1 25 25 VAL HG12 H 1 0.737 0.005 . . . . . . . . . . . 6952 1 118 . 1 1 25 25 VAL HG13 H 1 0.737 0.005 . . . . . . . . . . . 6952 1 119 . 1 1 25 25 VAL HG21 H 1 0.700 0.006 . . . . . . . . . . . 6952 1 120 . 1 1 25 25 VAL HG22 H 1 0.700 0.006 . . . . . . . . . . . 6952 1 121 . 1 1 25 25 VAL HG23 H 1 0.700 0.006 . . . . . . . . . . . 6952 1 122 . 1 1 26 26 CYS HA H 1 4.828 0.002 . . . . . . . . . . . 6952 1 123 . 1 1 26 26 CYS HB2 H 1 3.245 0.002 . . . . . . . . . . . 6952 1 124 . 1 1 26 26 CYS HB3 H 1 2.530 0.005 . . . . . . . . . . . 6952 1 125 . 1 1 26 26 CYS H H 1 8.165 0.002 . . . . . . . . . . . 6952 1 126 . 1 1 27 27 LYS HA H 1 4.204 0.001 . . . . . . . . . . . 6952 1 127 . 1 1 27 27 LYS HB2 H 1 1.659 0.002 . . . . . . . . . . . 6952 1 128 . 1 1 27 27 LYS HB3 H 1 1.620 0.01 . . . . . . . . . . . 6952 1 129 . 1 1 27 27 LYS H H 1 9.182 0.003 . . . . . . . . . . . 6952 1 130 . 1 1 27 27 LYS HD2 H 1 1.268 0.009 . . . . . . . . . . . 6952 1 131 . 1 1 27 27 LYS HE2 H 1 2.839 0.01 . . . . . . . . . . . 6952 1 132 . 1 1 27 27 LYS HG2 H 1 1.231 0.004 . . . . . . . . . . . 6952 1 stop_ save_