################################### # 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 18915 _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 $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' . . . 18915 1 2 '2D 1H-1H NOESY' . . . 18915 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 ILE H H 1 7.758 0.002 . . . . . . . 2 I H . 18915 1 2 . 1 1 2 2 ILE HA H 1 4.211 0.006 . . . . . . . 2 I HA . 18915 1 3 . 1 1 2 2 ILE HB H 1 1.793 0.002 . . . . . . . 2 I HB . 18915 1 4 . 1 1 2 2 ILE HG12 H 1 1.042 0.001 . . . . . . . 2 I QG1 . 18915 1 5 . 1 1 2 2 ILE HG13 H 1 1.042 0.001 . . . . . . . 2 I QG1 . 18915 1 6 . 1 1 2 2 ILE HG21 H 1 0.912 0.000 . . . . . . . 2 I HG2 . 18915 1 7 . 1 1 2 2 ILE HG22 H 1 0.912 0.000 . . . . . . . 2 I HG2 . 18915 1 8 . 1 1 2 2 ILE HG23 H 1 0.912 0.000 . . . . . . . 2 I HG2 . 18915 1 9 . 1 1 2 2 ILE HD11 H 1 0.838 0.004 . . . . . . . 2 I QD1 . 18915 1 10 . 1 1 2 2 ILE HD12 H 1 0.838 0.004 . . . . . . . 2 I QD1 . 18915 1 11 . 1 1 2 2 ILE HD13 H 1 0.838 0.004 . . . . . . . 2 I QD1 . 18915 1 12 . 1 1 3 3 TRP H H 1 7.859 0.002 . . . . . . . 3 W H . 18915 1 13 . 1 1 3 3 TRP HA H 1 4.129 0.003 . . . . . . . 3 W HA . 18915 1 14 . 1 1 3 3 TRP HB2 H 1 2.758 0.003 . . . . . . . 3 W HB2 . 18915 1 15 . 1 1 3 3 TRP HB3 H 1 2.857 0.004 . . . . . . . 3 W HB3 . 18915 1 16 . 1 1 3 3 TRP HD1 H 1 7.280 0.002 . . . . . . . 3 W HD1 . 18915 1 17 . 1 1 3 3 TRP HE3 H 1 7.430 0.002 . . . . . . . 3 W HE3 . 18915 1 18 . 1 1 3 3 TRP HZ2 H 1 7.548 0.000 . . . . . . . 3 W HZ2 . 18915 1 19 . 1 1 3 3 TRP HZ3 H 1 6.949 0.150 . . . . . . . 3 W HZ3 . 18915 1 20 . 1 1 4 4 ASP H H 1 7.733 0.007 . . . . . . . 4 D H . 18915 1 21 . 1 1 4 4 ASP HA H 1 4.591 0.011 . . . . . . . 4 D HA . 18915 1 22 . 1 1 4 4 ASP HB2 H 1 2.687 0.004 . . . . . . . 4 D HB2 . 18915 1 23 . 1 1 4 4 ASP HB3 H 1 2.488 0.003 . . . . . . . 4 D HB3 . 18915 1 24 . 1 1 5 5 THR H H 1 7.893 0.001 . . . . . . . 5 T H . 18915 1 25 . 1 1 5 5 THR HA H 1 4.311 0.004 . . . . . . . 5 T HA . 18915 1 26 . 1 1 5 5 THR HB H 1 3.889 0.007 . . . . . . . 5 T HB . 18915 1 27 . 1 1 5 5 THR HG21 H 1 1.179 0.003 . . . . . . . 5 T HG2 . 18915 1 28 . 1 1 5 5 THR HG22 H 1 1.179 0.003 . . . . . . . 5 T HG2 . 18915 1 29 . 1 1 5 5 THR HG23 H 1 1.179 0.003 . . . . . . . 5 T HG2 . 18915 1 30 . 1 1 6 6 ILE H H 1 8.415 0.002 . . . . . . . 6 I H . 18915 1 31 . 1 1 6 6 ILE HA H 1 3.516 0.002 . . . . . . . 6 I HA . 18915 1 32 . 1 1 6 6 ILE HB H 1 1.929 0.006 . . . . . . . 6 I HB . 18915 1 33 . 1 1 6 6 ILE HG12 H 1 1.005 0.003 . . . . . . . 6 I QG1 . 18915 1 34 . 1 1 6 6 ILE HG13 H 1 1.005 0.003 . . . . . . . 6 I QG1 . 18915 1 35 . 1 1 6 6 ILE HG21 H 1 0.808 0.004 . . . . . . . 6 I HG2 . 18915 1 36 . 1 1 6 6 ILE HG22 H 1 0.808 0.004 . . . . . . . 6 I HG2 . 18915 1 37 . 1 1 6 6 ILE HG23 H 1 0.808 0.004 . . . . . . . 6 I HG2 . 18915 1 38 . 1 1 6 6 ILE HD11 H 1 0.755 0.002 . . . . . . . 6 I QD1 . 18915 1 39 . 1 1 6 6 ILE HD12 H 1 0.755 0.002 . . . . . . . 6 I QD1 . 18915 1 40 . 1 1 6 6 ILE HD13 H 1 0.755 0.002 . . . . . . . 6 I QD1 . 18915 1 41 . 1 1 7 7 LYS H H 1 8.182 0.003 . . . . . . . 7 K H . 18915 1 42 . 1 1 7 7 LYS HA H 1 3.607 0.004 . . . . . . . 7 K HA . 18915 1 43 . 1 1 7 7 LYS HB2 H 1 1.755 0.000 . . . . . . . 7 K HB2 . 18915 1 44 . 1 1 7 7 LYS HB3 H 1 1.692 0.000 . . . . . . . 7 K HB3 . 18915 1 45 . 1 1 7 7 LYS HG2 H 1 1.486 0.003 . . . . . . . 7 K HG2 . 18915 1 46 . 1 1 7 7 LYS HG3 H 1 1.549 0.002 . . . . . . . 7 K HG3 . 18915 1 47 . 1 1 7 7 LYS HE2 H 1 3.272 0.002 . . . . . . . 7 K HE2 . 18915 1 48 . 1 1 8 8 SER H H 1 7.842 0.002 . . . . . . . 8 S H . 18915 1 49 . 1 1 8 8 SER HA H 1 4.114 0.002 . . . . . . . 8 S HA . 18915 1 50 . 1 1 8 8 SER HB2 H 1 3.952 0.005 . . . . . . . 8 S HB2 . 18915 1 51 . 1 1 9 9 MET H H 1 8.291 0.002 . . . . . . . 9 M H . 18915 1 52 . 1 1 9 9 MET HA H 1 4.188 0.003 . . . . . . . 9 M HA . 18915 1 53 . 1 1 9 9 MET HB2 H 1 2.670 0.004 . . . . . . . 9 M HB2 . 18915 1 54 . 1 1 9 9 MET HB3 H 1 2.496 0.002 . . . . . . . 9 M HB3 . 18915 1 55 . 1 1 9 9 MET HG2 H 1 2.118 0.003 . . . . . . . 9 M HG2 . 18915 1 56 . 1 1 9 9 MET HG3 H 1 1.909 0.004 . . . . . . . 9 M HG3 . 18915 1 57 . 1 1 9 9 MET HE1 H 1 0.607 0.000 . . . . . . . 9 M HE . 18915 1 58 . 1 1 9 9 MET HE2 H 1 0.607 0.000 . . . . . . . 9 M HE . 18915 1 59 . 1 1 9 9 MET HE3 H 1 0.607 0.000 . . . . . . . 9 M HE . 18915 1 60 . 1 1 10 10 GLY H H 1 8.731 0.002 . . . . . . . 10 G H . 18915 1 61 . 1 1 10 10 GLY HA2 H 1 3.646 0.003 . . . . . . . 10 G HA2 . 18915 1 62 . 1 1 10 10 GLY HA3 H 1 3.714 0.003 . . . . . . . 10 G HA3 . 18915 1 63 . 1 1 11 11 LYS H H 1 8.103 0.003 . . . . . . . 11 K H . 18915 1 64 . 1 1 11 11 LYS HA H 1 3.917 0.003 . . . . . . . 11 K HA . 18915 1 65 . 1 1 11 11 LYS HB2 H 1 1.934 0.005 . . . . . . . 11 K HB2 . 18915 1 66 . 1 1 11 11 LYS HB3 H 1 1.776 0.015 . . . . . . . 11 K HB3 . 18915 1 67 . 1 1 11 11 LYS HG2 H 1 1.366 0.003 . . . . . . . 11 K HG2 . 18915 1 68 . 1 1 11 11 LYS HG3 H 1 1.466 0.002 . . . . . . . 11 K HG3 . 18915 1 69 . 1 1 11 11 LYS HD2 H 1 1.688 0.002 . . . . . . . 11 K HD2 . 18915 1 70 . 1 1 11 11 LYS HD3 H 1 1.600 0.004 . . . . . . . 11 K HD3 . 18915 1 71 . 1 1 11 11 LYS HE2 H 1 2.866 0.001 . . . . . . . 11 K QE . 18915 1 72 . 1 1 11 11 LYS HE3 H 1 2.866 0.001 . . . . . . . 11 K QE . 18915 1 73 . 1 1 12 12 VAL H H 1 7.635 0.002 . . . . . . . 12 V H . 18915 1 74 . 1 1 12 12 VAL HA H 1 3.715 0.002 . . . . . . . 12 V HA . 18915 1 75 . 1 1 12 12 VAL HB H 1 2.139 0.003 . . . . . . . 12 V HB . 18915 1 76 . 1 1 12 12 VAL HG11 H 1 1.045 0.001 . . . . . . . 12 V HG1 . 18915 1 77 . 1 1 12 12 VAL HG12 H 1 1.045 0.001 . . . . . . . 12 V HG1 . 18915 1 78 . 1 1 12 12 VAL HG13 H 1 1.045 0.001 . . . . . . . 12 V HG1 . 18915 1 79 . 1 1 12 12 VAL HG21 H 1 0.836 0.003 . . . . . . . 12 V HG2 . 18915 1 80 . 1 1 12 12 VAL HG22 H 1 0.836 0.003 . . . . . . . 12 V HG2 . 18915 1 81 . 1 1 12 12 VAL HG23 H 1 0.836 0.003 . . . . . . . 12 V HG2 . 18915 1 82 . 1 1 13 13 PHE H H 1 8.291 0.001 . . . . . . . 13 F H . 18915 1 83 . 1 1 13 13 PHE HA H 1 4.289 0.002 . . . . . . . 13 F HA . 18915 1 84 . 1 1 13 13 PHE HB2 H 1 3.142 0.001 . . . . . . . 13 F HB2 . 18915 1 85 . 1 1 13 13 PHE HB3 H 1 2.861 0.001 . . . . . . . 13 F HB3 . 18915 1 86 . 1 1 14 14 ALA H H 1 8.674 0.001 . . . . . . . 14 A H . 18915 1 87 . 1 1 14 14 ALA HA H 1 3.867 0.004 . . . . . . . 14 A HA . 18915 1 88 . 1 1 14 14 ALA HB1 H 1 1.458 0.004 . . . . . . . 14 A HB . 18915 1 89 . 1 1 14 14 ALA HB2 H 1 1.458 0.004 . . . . . . . 14 A HB . 18915 1 90 . 1 1 14 14 ALA HB3 H 1 1.458 0.004 . . . . . . . 14 A HB . 18915 1 91 . 1 1 15 15 GLY H H 1 8.091 0.003 . . . . . . . 15 G H . 18915 1 92 . 1 1 15 15 GLY HA2 H 1 3.752 0.003 . . . . . . . 15 G HA2 . 18915 1 93 . 1 1 15 15 GLY HA3 H 1 3.932 0.010 . . . . . . . 15 G HA3 . 18915 1 94 . 1 1 16 16 LYS H H 1 7.757 0.002 . . . . . . . 16 K H . 18915 1 95 . 1 1 16 16 LYS HA H 1 4.119 0.003 . . . . . . . 16 K HA . 18915 1 96 . 1 1 16 16 LYS HB2 H 1 1.952 0.004 . . . . . . . 16 K HB2 . 18915 1 97 . 1 1 16 16 LYS HB3 H 1 1.794 0.005 . . . . . . . 16 K HB3 . 18915 1 98 . 1 1 16 16 LYS HG2 H 1 1.375 0.011 . . . . . . . 16 K HG2 . 18915 1 99 . 1 1 16 16 LYS HG3 H 1 1.490 0.002 . . . . . . . 16 K HG3 . 18915 1 100 . 1 1 16 16 LYS HD2 H 1 1.699 0.013 . . . . . . . 16 K HD2 . 18915 1 101 . 1 1 16 16 LYS HD3 H 1 1.587 0.007 . . . . . . . 16 K HD3 . 18915 1 102 . 1 1 16 16 LYS HE2 H 1 2.849 0.011 . . . . . . . 16 K QE . 18915 1 103 . 1 1 16 16 LYS HE3 H 1 2.849 0.011 . . . . . . . 16 K QE . 18915 1 104 . 1 1 17 17 ILE H H 1 7.892 0.003 . . . . . . . 17 I H . 18915 1 105 . 1 1 17 17 ILE HA H 1 3.633 0.004 . . . . . . . 17 I HA . 18915 1 106 . 1 1 17 17 ILE HB H 1 1.895 0.005 . . . . . . . 17 I HB . 18915 1 107 . 1 1 17 17 ILE HG12 H 1 0.920 0.008 . . . . . . . 17 I HG12 . 18915 1 108 . 1 1 17 17 ILE HG13 H 1 1.010 0.003 . . . . . . . 17 I HG13 . 18915 1 109 . 1 1 17 17 ILE HG21 H 1 0.790 0.002 . . . . . . . 17 I HG2 . 18915 1 110 . 1 1 17 17 ILE HG22 H 1 0.790 0.002 . . . . . . . 17 I HG2 . 18915 1 111 . 1 1 17 17 ILE HG23 H 1 0.790 0.002 . . . . . . . 17 I HG2 . 18915 1 112 . 1 1 17 17 ILE HD11 H 1 0.606 0.003 . . . . . . . 17 I HD1 . 18915 1 113 . 1 1 17 17 ILE HD12 H 1 0.606 0.003 . . . . . . . 17 I HD1 . 18915 1 114 . 1 1 17 17 ILE HD13 H 1 0.606 0.003 . . . . . . . 17 I HD1 . 18915 1 115 . 1 1 18 18 LEU H H 1 8.169 0.003 . . . . . . . 18 L H . 18915 1 116 . 1 1 18 18 LEU HA H 1 3.949 0.004 . . . . . . . 18 L HA . 18915 1 117 . 1 1 18 18 LEU HB2 H 1 1.594 0.005 . . . . . . . 18 L HB2 . 18915 1 118 . 1 1 18 18 LEU HG H 1 1.785 0.003 . . . . . . . 18 L HG . 18915 1 119 . 1 1 18 18 LEU HD11 H 1 0.871 0.007 . . . . . . . 18 L QD1 . 18915 1 120 . 1 1 18 18 LEU HD12 H 1 0.871 0.007 . . . . . . . 18 L QD1 . 18915 1 121 . 1 1 18 18 LEU HD13 H 1 0.871 0.007 . . . . . . . 18 L QD1 . 18915 1 122 . 1 1 18 18 LEU HD21 H 1 0.800 0.000 . . . . . . . 18 L QD2 . 18915 1 123 . 1 1 18 18 LEU HD22 H 1 0.800 0.000 . . . . . . . 18 L QD2 . 18915 1 124 . 1 1 18 18 LEU HD23 H 1 0.800 0.000 . . . . . . . 18 L QD2 . 18915 1 125 . 1 1 19 19 GLN H H 1 7.858 0.003 . . . . . . . 19 Q H . 18915 1 126 . 1 1 19 19 GLN HA H 1 4.043 0.029 . . . . . . . 19 Q HA . 18915 1 127 . 1 1 19 19 GLN HB2 H 1 2.128 0.002 . . . . . . . 19 Q HB2 . 18915 1 128 . 1 1 19 19 GLN HB3 H 1 2.078 0.000 . . . . . . . 19 Q HB3 . 18915 1 129 . 1 1 19 19 GLN HG2 H 1 2.390 0.003 . . . . . . . 19 Q HG2 . 18915 1 130 . 1 1 19 19 GLN HG3 H 1 2.486 0.003 . . . . . . . 19 Q HG3 . 18915 1 131 . 1 1 20 20 ASN H H 1 8.926 0.002 . . . . . . . 20 N H . 18915 1 132 . 1 1 20 20 ASN HA H 1 4.596 0.004 . . . . . . . 20 N HA . 18915 1 133 . 1 1 20 20 ASN HB2 H 1 3.275 0.002 . . . . . . . 20 N HB2 . 18915 1 134 . 1 1 20 20 ASN HB3 H 1 3.335 0.176 . . . . . . . 20 N HB3 . 18915 1 135 . 1 1 21 21 LEU H H 1 9.349 0.003 . . . . . . . 21 L H . 18915 1 136 . 1 1 21 21 LEU HA H 1 3.938 0.011 . . . . . . . 21 L HA . 18915 1 137 . 1 1 21 21 LEU HB2 H 1 1.885 0.002 . . . . . . . 21 L HB2 . 18915 1 138 . 1 1 21 21 LEU HB3 H 1 1.756 0.001 . . . . . . . 21 L HB3 . 18915 1 139 . 1 1 21 21 LEU HG H 1 1.566 0.000 . . . . . . . 21 L HG . 18915 1 140 . 1 1 21 21 LEU HD11 H 1 0.830 0.003 . . . . . . . 21 L QD1 . 18915 1 141 . 1 1 21 21 LEU HD12 H 1 0.830 0.003 . . . . . . . 21 L QD1 . 18915 1 142 . 1 1 21 21 LEU HD13 H 1 0.830 0.003 . . . . . . . 21 L QD1 . 18915 1 143 . 1 1 21 21 LEU HD21 H 1 0.889 0.001 . . . . . . . 21 L QD2 . 18915 1 144 . 1 1 21 21 LEU HD22 H 1 0.889 0.001 . . . . . . . 21 L QD2 . 18915 1 145 . 1 1 21 21 LEU HD23 H 1 0.889 0.001 . . . . . . . 21 L QD2 . 18915 1 stop_ save_