################################### # 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 36098 _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 $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' 1 $sample_1 isotropic 36098 1 2 '2D 1H-1H trNOESY' 1 $sample_1 isotropic 36098 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 1 1 GLU H H 1 8.718 -0.024 . 1 . . . . A 1 GLU H1 . 36098 1 2 . 1 1 1 1 GLU HA H 1 4.609 0.007 . 1 . . . . A 1 GLU HA . 36098 1 3 . 1 1 1 1 GLU HB2 H 1 2.287 -0.024 . 1 . . . . A 1 GLU HB2 . 36098 1 4 . 1 1 1 1 GLU HB3 H 1 2.161 0.001 . 1 . . . . A 1 GLU HB3 . 36098 1 5 . 1 1 1 1 GLU HG2 H 1 2.553 0.007 . 1 . . . . A 1 GLU HG2 . 36098 1 6 . 1 1 1 1 GLU HG3 H 1 2.553 0.007 . 1 . . . . A 1 GLU HG3 . 36098 1 7 . 1 1 2 2 PHE H H 1 8.676 +0.006 . 1 . . . . A 2 PHE H . 36098 1 8 . 1 1 2 2 PHE HA H 1 4.841 0.09 . 1 . . . . A 2 PHE HA . 36098 1 9 . 1 1 2 2 PHE HB2 H 1 3.410 -0.004 . 1 . . . . A 2 PHE HB2 . 36098 1 10 . 1 1 2 2 PHE HB3 H 1 3.229 -0.001 . 1 . . . . A 2 PHE HB3 . 36098 1 11 . 1 1 2 2 PHE HD1 H 1 7.489 0.002 . 1 . . . . A 2 PHE HD1 . 36098 1 12 . 1 1 2 2 PHE HD2 H 1 7.489 0.002 . 1 . . . . A 2 PHE HD2 . 36098 1 13 . 1 1 2 2 PHE HE1 H 1 7.583 -0.018 . 1 . . . . A 2 PHE HE1 . 36098 1 14 . 1 1 2 2 PHE HE2 H 1 7.583 -0.018 . 1 . . . . A 2 PHE HE2 . 36098 1 15 . 1 1 3 3 LYS H H 1 8.501 -0.005 . 1 . . . . A 3 LYS H . 36098 1 16 . 1 1 3 3 LYS HA H 1 4.457 0.008 . 1 . . . . A 3 LYS HA . 36098 1 17 . 1 1 3 3 LYS HB2 H 1 1.766 0.002 . 1 . . . . A 3 LYS HB2 . 36098 1 18 . 1 1 3 3 LYS HB3 H 1 1.766 0.002 . 1 . . . . A 3 LYS HB3 . 36098 1 19 . 1 1 3 3 LYS HG2 H 1 1.624 0.002 . 1 . . . . A 3 LYS HG2 . 36098 1 20 . 1 1 3 3 LYS HG3 H 1 1.624 0.002 . 1 . . . . A 3 LYS HG3 . 36098 1 21 . 1 1 3 3 LYS HD2 H 1 1.941 0.002 . 1 . . . . A 3 LYS HD2 . 36098 1 22 . 1 1 3 3 LYS HD3 H 1 1.941 0.002 . 1 . . . . A 3 LYS HD3 . 36098 1 23 . 1 1 4 4 ARG H H 1 8.530 0.004 . 1 . . . . A 4 ARG H . 36098 1 24 . 1 1 4 4 ARG HA H 1 4.603 0.09 . 1 . . . . A 4 ARG HA . 36098 1 25 . 1 1 4 4 ARG HB2 H 1 2.037 0.001 . 1 . . . . A 4 ARG HB2 . 36098 1 26 . 1 1 4 4 ARG HB3 H 1 2.037 0.001 . 1 . . . . A 4 ARG HB3 . 36098 1 27 . 1 1 4 4 ARG HG2 H 1 1.829 0.003 . 1 . . . . A 4 ARG HG2 . 36098 1 28 . 1 1 4 4 ARG HG3 H 1 1.829 0.003 . 1 . . . . A 4 ARG HG3 . 36098 1 29 . 1 1 4 4 ARG HD2 H 1 3.416 0.007 . 1 . . . . A 4 ARG HD2 . 36098 1 30 . 1 1 4 4 ARG HD3 H 1 3.416 0.007 . 1 . . . . A 4 ARG HD3 . 36098 1 31 . 1 1 5 5 ILE H H 1 8.487 0.002 . 1 . . . . A 5 ILE H . 36098 1 32 . 1 1 5 5 ILE HA H 1 4.598 0.002 . 1 . . . . A 5 ILE HA . 36098 1 33 . 1 1 5 5 ILE HG12 H 1 1.817 0.003 . 1 . . . . A 5 ILE HG12 . 36098 1 34 . 1 1 5 5 ILE HG21 H 1 1.392 0.001 . 1 . . . . A 5 ILE HG21 . 36098 1 35 . 1 1 5 5 ILE HG22 H 1 1.392 0.001 . 1 . . . . A 5 ILE HG22 . 36098 1 36 . 1 1 5 5 ILE HG23 H 1 1.392 0.001 . 1 . . . . A 5 ILE HG23 . 36098 1 37 . 1 1 5 5 ILE HD11 H 1 1.141 0.003 . 1 . . . . A 5 ILE HD11 . 36098 1 38 . 1 1 5 5 ILE HD12 H 1 1.141 0.003 . 1 . . . . A 5 ILE HD12 . 36098 1 39 . 1 1 5 5 ILE HD13 H 1 1.141 0.003 . 1 . . . . A 5 ILE HD13 . 36098 1 40 . 1 1 6 6 VAL H H 1 8.420 0.003 . 1 . . . . A 6 VAL H . 36098 1 41 . 1 1 6 6 VAL HA H 1 4.318 0.001 . 1 . . . . A 6 VAL HA . 36098 1 42 . 1 1 6 6 VAL HB H 1 2.315 0.004 . 1 . . . . A 6 VAL HB . 36098 1 43 . 1 1 6 6 VAL HG11 H 1 1.146 0.001 . 1 . . . . A 6 VAL HG11 . 36098 1 44 . 1 1 6 6 VAL HG12 H 1 1.146 0.001 . 1 . . . . A 6 VAL HG12 . 36098 1 45 . 1 1 6 6 VAL HG13 H 1 1.146 0.001 . 1 . . . . A 6 VAL HG13 . 36098 1 46 . 1 1 6 6 VAL HG21 H 1 1.146 0.001 . 1 . . . . A 6 VAL HG21 . 36098 1 47 . 1 1 6 6 VAL HG22 H 1 1.146 0.001 . 1 . . . . A 6 VAL HG22 . 36098 1 48 . 1 1 6 6 VAL HG23 H 1 1.146 0.001 . 1 . . . . A 6 VAL HG23 . 36098 1 49 . 1 1 7 7 GLN H H 1 8.673 0.001 . 1 . . . . A 7 GLN H . 36098 1 50 . 1 1 7 7 GLN HA H 1 4.562 0.003 . 1 . . . . A 7 GLN HA . 36098 1 51 . 1 1 7 7 GLN HB2 H 1 2.280 0.002 . 1 . . . . A 7 GLN HB2 . 36098 1 52 . 1 1 7 7 GLN HB3 H 1 2.170 0.001 . 1 . . . . A 7 GLN HB3 . 36098 1 53 . 1 1 7 7 GLN HG2 H 1 2.609 0.002 . 1 . . . . A 7 GLN HG2 . 36098 1 54 . 1 1 7 7 GLN HG3 H 1 2.609 0.002 . 1 . . . . A 7 GLN HG3 . 36098 1 55 . 1 1 8 8 ARG H H 1 8.566 0.001 . 1 . . . . A 8 ARG H . 36098 1 56 . 1 1 8 8 ARG HA H 1 4.413 0.002 . 1 . . . . A 8 ARG HA . 36098 1 57 . 1 1 8 8 ARG HB2 H 1 2.054 0.001 . 1 . . . . A 8 ARG HB2 . 36098 1 58 . 1 1 8 8 ARG HB3 H 1 1.969 0.003 . 1 . . . . A 8 ARG HB3 . 36098 1 59 . 1 1 8 8 ARG HG2 H 1 1.832 0.002 . 1 . . . . A 8 ARG HG2 . 36098 1 60 . 1 1 8 8 ARG HG3 H 1 1.832 0.002 . 1 . . . . A 8 ARG HG3 . 36098 1 61 . 1 1 9 9 ILE H H 1 8.384 0.001 . 1 . . . . A 9 ILE H . 36098 1 62 . 1 1 9 9 ILE HA H 1 4.433 0.002 . 1 . . . . A 9 ILE HA . 36098 1 63 . 1 1 9 9 ILE HB H 1 2.116 0.001 . 1 . . . . A 9 ILE HB . 36098 1 64 . 1 1 9 9 ILE HG12 H 1 1.856 0.001 . 1 . . . . A 9 ILE HG12 . 36098 1 65 . 1 1 9 9 ILE HG21 H 1 1.420 0.001 . 1 . . . . A 9 ILE HG21 . 36098 1 66 . 1 1 9 9 ILE HG22 H 1 1.420 0.001 . 1 . . . . A 9 ILE HG22 . 36098 1 67 . 1 1 9 9 ILE HG23 H 1 1.420 0.001 . 1 . . . . A 9 ILE HG23 . 36098 1 68 . 1 1 9 9 ILE HD11 H 1 1.134 0.001 . 1 . . . . A 9 ILE HD11 . 36098 1 69 . 1 1 9 9 ILE HD12 H 1 1.134 0.001 . 1 . . . . A 9 ILE HD12 . 36098 1 70 . 1 1 9 9 ILE HD13 H 1 1.134 0.001 . 1 . . . . A 9 ILE HD13 . 36098 1 71 . 1 1 10 10 LYS H H 1 8.768 0.003 . 1 . . . . A 10 LYS H . 36098 1 72 . 1 1 10 10 LYS HA H 1 4.639 0.001 . 1 . . . . A 10 LYS HA . 36098 1 73 . 1 1 10 10 LYS HB2 H 1 2.073 0.001 . 1 . . . . A 10 LYS HB2 . 36098 1 74 . 1 1 10 10 LYS HB3 H 1 2.073 0.001 . 1 . . . . A 10 LYS HB3 . 36098 1 75 . 1 1 10 10 LYS HG2 H 1 1.634 0.001 . 1 . . . . A 10 LYS HG2 . 36098 1 76 . 1 1 10 10 LYS HG3 H 1 1.634 0.001 . 1 . . . . A 10 LYS HG3 . 36098 1 77 . 1 1 10 10 LYS HD2 H 1 1.943 0.001 . 1 . . . . A 10 LYS HD2 . 36098 1 78 . 1 1 10 10 LYS HD3 H 1 1.943 0.001 . 1 . . . . A 10 LYS HD3 . 36098 1 79 . 1 1 11 11 ASP H H 1 8.558 0.001 . 1 . . . . A 11 ASP H . 36098 1 80 . 1 1 11 11 ASP HA H 1 4.615 0.004 . 1 . . . . A 11 ASP HA . 36098 1 81 . 1 1 11 11 ASP HB2 H 1 2.810 0.003 . 1 . . . . A 11 ASP HB2 . 36098 1 82 . 1 1 11 11 ASP HB3 H 1 2.810 0.003 . 1 . . . . A 11 ASP HB3 . 36098 1 83 . 1 1 12 12 PHE H H 1 8.568 0.002 . 1 . . . . A 12 PHE H . 36098 1 84 . 1 1 12 12 PHE HA H 1 4.838 0.005 . 1 . . . . A 12 PHE HA . 36098 1 85 . 1 1 12 12 PHE HB2 H 1 3.295 0.002 . 1 . . . . A 12 PHE HB2 . 36098 1 86 . 1 1 12 12 PHE HB3 H 1 3.295 0.002 . 1 . . . . A 12 PHE HB3 . 36098 1 87 . 1 1 12 12 PHE HD1 H 1 7.453 0.003 . 1 . . . . A 12 PHE HD1 . 36098 1 88 . 1 1 12 12 PHE HD2 H 1 7.453 0.003 . 1 . . . . A 12 PHE HD2 . 36098 1 89 . 1 1 12 12 PHE HE1 H 1 7.574 0.005 . 1 . . . . A 12 PHE HE1 . 36098 1 90 . 1 1 12 12 PHE HE2 H 1 7.574 0.005 . 1 . . . . A 12 PHE HE2 . 36098 1 91 . 1 1 13 13 LEU H H 1 8.559 0.001 . 1 . . . . A 13 LEU H . 36098 1 92 . 1 1 13 13 LEU HA H 1 4.776 0.001 . 1 . . . . A 13 LEU HA . 36098 1 93 . 1 1 13 13 LEU HG H 1 1.694 0.002 . 1 . . . . A 13 LEU HG . 36098 1 94 . 1 1 13 13 LEU HD11 H 1 0.940 0.001 . 1 . . . . A 13 LEU HD11 . 36098 1 95 . 1 1 13 13 LEU HD12 H 1 0.940 0.001 . 1 . . . . A 13 LEU HD12 . 36098 1 96 . 1 1 13 13 LEU HD13 H 1 0.940 0.001 . 1 . . . . A 13 LEU HD13 . 36098 1 97 . 1 1 13 13 LEU HD21 H 1 0.940 0.001 . 1 . . . . A 13 LEU HD21 . 36098 1 98 . 1 1 13 13 LEU HD22 H 1 0.940 0.001 . 1 . . . . A 13 LEU HD22 . 36098 1 99 . 1 1 13 13 LEU HD23 H 1 0.940 0.001 . 1 . . . . A 13 LEU HD23 . 36098 1 100 . 1 1 14 14 ARG H H 1 8.430 0.002 . 1 . . . . A 14 ARG H . 36098 1 101 . 1 1 14 14 ARG HA H 1 4.430 0.002 . 1 . . . . A 14 ARG HA . 36098 1 102 . 1 1 14 14 ARG HB2 H 1 2.122 0.002 . 1 . . . . A 14 ARG HB2 . 36098 1 103 . 1 1 14 14 ARG HB3 H 1 2.055 0.003 . 1 . . . . A 14 ARG HB3 . 36098 1 104 . 1 1 14 14 ARG HG2 H 1 1.843 0.003 . 1 . . . . A 14 ARG HG2 . 36098 1 105 . 1 1 14 14 ARG HG3 H 1 1.843 0.003 . 1 . . . . A 14 ARG HG3 . 36098 1 106 . 1 1 14 14 ARG HD2 H 1 3.412 0.001 . 1 . . . . A 14 ARG HD2 . 36098 1 107 . 1 1 14 14 ARG HD3 H 1 3.412 0.001 . 1 . . . . A 14 ARG HD3 . 36098 1 108 . 1 1 15 15 ASN H H 1 8.664 0.002 . 1 . . . . A 15 ASN H . 36098 1 109 . 1 1 15 15 ASN HA H 1 4.936 0.004 . 1 . . . . A 15 ASN HA . 36098 1 110 . 1 1 15 15 ASN HB2 H 1 3.045 0.001 . 1 . . . . A 15 ASN HB2 . 36098 1 111 . 1 1 15 15 ASN HB3 H 1 2.960 0.001 . 1 . . . . A 15 ASN HB3 . 36098 1 112 . 1 1 15 15 ASN HD21 H 1 7.820 0.004 . 1 . . . . A 15 ASN HD21 . 36098 1 113 . 1 1 15 15 ASN HD22 H 1 7.112 0.002 . 1 . . . . A 15 ASN HD22 . 36098 1 114 . 1 1 16 16 LEU H H 1 8.505 0.003 . 1 . . . . A 16 LEU H . 36098 1 115 . 1 1 16 16 LEU HA H 1 4.603 0.003 . 1 . . . . A 16 LEU HA . 36098 1 116 . 1 1 16 16 LEU HB2 H 1 2.023 0.002 . 1 . . . . A 16 LEU HB2 . 36098 1 117 . 1 1 16 16 LEU HB3 H 1 2.023 0.002 . 1 . . . . A 16 LEU HB3 . 36098 1 118 . 1 1 16 16 LEU HG H 1 1.835 0.001 . 1 . . . . A 16 LEU HG . 36098 1 119 . 1 1 16 16 LEU HD11 H 1 1.136 0.002 . 1 . . . . A 16 LEU HD11 . 36098 1 120 . 1 1 16 16 LEU HD12 H 1 1.136 0.002 . 1 . . . . A 16 LEU HD12 . 36098 1 121 . 1 1 16 16 LEU HD13 H 1 1.136 0.002 . 1 . . . . A 16 LEU HD13 . 36098 1 122 . 1 1 16 16 LEU HD21 H 1 1.136 0.002 . 1 . . . . A 16 LEU HD21 . 36098 1 123 . 1 1 16 16 LEU HD22 H 1 1.136 0.002 . 1 . . . . A 16 LEU HD22 . 36098 1 124 . 1 1 16 16 LEU HD23 H 1 1.136 0.002 . 1 . . . . A 16 LEU HD23 . 36098 1 125 . 1 1 17 17 VAL HA H 1 4.321 0.002 . 1 . . . . A 17 VAL HA . 36098 1 126 . 1 1 17 17 VAL HB H 1 2.292 0.001 . 1 . . . . A 17 VAL HB . 36098 1 127 . 1 1 17 17 VAL HG11 H 1 1.120 0.003 . 1 . . . . A 17 VAL HG11 . 36098 1 128 . 1 1 17 17 VAL HG12 H 1 1.120 0.003 . 1 . . . . A 17 VAL HG12 . 36098 1 129 . 1 1 17 17 VAL HG13 H 1 1.120 0.003 . 1 . . . . A 17 VAL HG13 . 36098 1 130 . 1 1 17 17 VAL HG21 H 1 1.120 0.003 . 1 . . . . A 17 VAL HG21 . 36098 1 131 . 1 1 17 17 VAL HG22 H 1 1.120 0.003 . 1 . . . . A 17 VAL HG22 . 36098 1 132 . 1 1 17 17 VAL HG23 H 1 1.120 0.003 . 1 . . . . A 17 VAL HG23 . 36098 1 stop_ save_