################################### # 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 36125 _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' 1 $sample_1 isotropic 36125 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36125 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 2 2 LEU H H 1 8.360 0.000 . . . . . . A 2 LEU H . 36125 1 2 . 1 . 1 2 2 LEU HA H 1 4.691 0.000 . . . . . . A 2 LEU HA . 36125 1 3 . 1 . 1 2 2 LEU HB2 H 1 1.403 0.000 . . . . . . A 2 LEU HB2 . 36125 1 4 . 1 . 1 2 2 LEU HB3 H 1 1.324 0.000 . . . . . . A 2 LEU HB3 . 36125 1 5 . 1 . 1 2 2 LEU HD11 H 1 0.697 0.000 . . . . . . A 2 LEU HD11 . 36125 1 6 . 1 . 1 2 2 LEU HD12 H 1 0.697 0.000 . . . . . . A 2 LEU HD12 . 36125 1 7 . 1 . 1 2 2 LEU HD13 H 1 0.697 0.000 . . . . . . A 2 LEU HD13 . 36125 1 8 . 1 . 1 4 4 LYS H H 1 8.189 0.009 . . . . . . A 4 LYS H . 36125 1 9 . 1 . 1 4 4 LYS HA H 1 3.975 0.000 . . . . . . A 4 LYS HA . 36125 1 10 . 1 . 1 4 4 LYS HB2 H 1 1.494 0.000 . . . . . . A 4 LYS HB2 . 36125 1 11 . 1 . 1 5 5 LEU H H 1 7.998 0.000 . . . . . . A 5 LEU H . 36125 1 12 . 1 . 1 5 5 LEU HA H 1 4.094 0.000 . . . . . . A 5 LEU HA . 36125 1 13 . 1 . 1 5 5 LEU HB2 H 1 1.339 0.000 . . . . . . A 5 LEU HB2 . 36125 1 14 . 1 . 1 5 5 LEU HB3 H 1 1.230 0.000 . . . . . . A 5 LEU HB3 . 36125 1 15 . 1 . 1 5 5 LEU HG H 1 1.131 0.000 . . . . . . A 5 LEU HG . 36125 1 16 . 1 . 1 5 5 LEU HD11 H 1 0.690 0.000 . . . . . . A 5 LEU HD11 . 36125 1 17 . 1 . 1 5 5 LEU HD12 H 1 0.690 0.000 . . . . . . A 5 LEU HD12 . 36125 1 18 . 1 . 1 5 5 LEU HD13 H 1 0.690 0.000 . . . . . . A 5 LEU HD13 . 36125 1 19 . 1 . 1 5 5 LEU HD21 H 1 0.610 0.000 . . . . . . A 5 LEU HD21 . 36125 1 20 . 1 . 1 5 5 LEU HD22 H 1 0.610 0.000 . . . . . . A 5 LEU HD22 . 36125 1 21 . 1 . 1 5 5 LEU HD23 H 1 0.610 0.000 . . . . . . A 5 LEU HD23 . 36125 1 22 . 1 . 1 6 6 PHE H H 1 8.077 0.000 . . . . . . A 6 PHE H . 36125 1 23 . 1 . 1 6 6 PHE HA H 1 4.373 0.000 . . . . . . A 6 PHE HA . 36125 1 24 . 1 . 1 6 6 PHE HB2 H 1 2.945 0.000 . . . . . . A 6 PHE HB2 . 36125 1 25 . 1 . 1 6 6 PHE HB3 H 1 2.800 0.000 . . . . . . A 6 PHE HB3 . 36125 1 26 . 1 . 1 7 7 ALA H H 1 7.983 0.000 . . . . . . A 7 ALA H . 36125 1 27 . 1 . 1 7 7 ALA HA H 1 4.071 0.000 . . . . . . A 7 ALA HA . 36125 1 28 . 1 . 1 7 7 ALA HB1 H 1 1.137 0.000 . . . . . . A 7 ALA HB1 . 36125 1 29 . 1 . 1 7 7 ALA HB2 H 1 1.137 0.000 . . . . . . A 7 ALA HB2 . 36125 1 30 . 1 . 1 7 7 ALA HB3 H 1 1.137 0.000 . . . . . . A 7 ALA HB3 . 36125 1 31 . 1 . 1 8 8 LYS H H 1 8.092 0.000 . . . . . . A 8 LYS H . 36125 1 32 . 1 . 1 8 8 LYS HA H 1 4.062 0.000 . . . . . . A 8 LYS HA . 36125 1 33 . 1 . 1 8 8 LYS HB2 H 1 1.576 0.000 . . . . . . A 8 LYS HB2 . 36125 1 34 . 1 . 1 8 8 LYS HB3 H 1 1.504 0.000 . . . . . . A 8 LYS HB3 . 36125 1 35 . 1 . 1 8 8 LYS HG2 H 1 1.266 0.000 . . . . . . A 8 LYS HG2 . 36125 1 36 . 1 . 1 8 8 LYS HG3 H 1 1.200 0.000 . . . . . . A 8 LYS HG3 . 36125 1 37 . 1 . 1 8 8 LYS HD2 H 1 1.364 0.000 . . . . . . A 8 LYS HD2 . 36125 1 38 . 1 . 1 9 9 ILE H H 1 8.119 0.000 . . . . . . A 9 ILE H . 36125 1 39 . 1 . 1 9 9 ILE HA H 1 4.035 0.000 . . . . . . A 9 ILE HA . 36125 1 40 . 1 . 1 9 9 ILE HB H 1 1.663 0.000 . . . . . . A 9 ILE HB . 36125 1 41 . 1 . 1 9 9 ILE HG12 H 1 1.274 0.000 . . . . . . A 9 ILE HG12 . 36125 1 42 . 1 . 1 9 9 ILE HG13 H 1 0.993 0.000 . . . . . . A 9 ILE HG13 . 36125 1 43 . 1 . 1 9 9 ILE HG21 H 1 0.697 0.000 . . . . . . A 9 ILE HG21 . 36125 1 44 . 1 . 1 9 9 ILE HG22 H 1 0.697 0.000 . . . . . . A 9 ILE HG22 . 36125 1 45 . 1 . 1 9 9 ILE HG23 H 1 0.697 0.000 . . . . . . A 9 ILE HG23 . 36125 1 46 . 1 . 1 9 9 ILE HD11 H 1 0.625 0.000 . . . . . . A 9 ILE HD11 . 36125 1 47 . 1 . 1 9 9 ILE HD12 H 1 0.625 0.000 . . . . . . A 9 ILE HD12 . 36125 1 48 . 1 . 1 9 9 ILE HD13 H 1 0.625 0.000 . . . . . . A 9 ILE HD13 . 36125 1 49 . 1 . 1 10 10 THR H H 1 8.205 0.000 . . . . . . A 10 THR H . 36125 1 50 . 1 . 1 10 10 THR HA H 1 4.691 0.000 . . . . . . A 10 THR HA . 36125 1 51 . 1 . 1 10 10 THR HB H 1 4.153 0.000 . . . . . . A 10 THR HB . 36125 1 52 . 1 . 1 10 10 THR HG21 H 1 0.984 0.000 . . . . . . A 10 THR HG21 . 36125 1 53 . 1 . 1 10 10 THR HG22 H 1 0.984 0.000 . . . . . . A 10 THR HG22 . 36125 1 54 . 1 . 1 10 10 THR HG23 H 1 0.984 0.000 . . . . . . A 10 THR HG23 . 36125 1 55 . 1 . 1 11 11 LYS H H 1 8.248 0.000 . . . . . . A 11 LYS H . 36125 1 56 . 1 . 1 11 11 LYS HA H 1 4.100 0.000 . . . . . . A 11 LYS HA . 36125 1 57 . 1 . 1 11 11 LYS HB2 H 1 1.624 0.000 . . . . . . A 11 LYS HB2 . 36125 1 58 . 1 . 1 11 11 LYS HG2 H 1 1.201 0.000 . . . . . . A 11 LYS HG2 . 36125 1 59 . 1 . 1 11 11 LYS HD2 H 1 1.467 0.000 . . . . . . A 11 LYS HD2 . 36125 1 60 . 1 . 1 11 11 LYS HE2 H 1 2.788 0.000 . . . . . . A 11 LYS HE2 . 36125 1 61 . 1 . 1 12 12 LYS H H 1 8.232 0.000 . . . . . . A 12 LYS H . 36125 1 62 . 1 . 1 12 12 LYS HA H 1 3.999 0.000 . . . . . . A 12 LYS HA . 36125 1 63 . 1 . 1 12 12 LYS HB2 H 1 1.598 0.000 . . . . . . A 12 LYS HB2 . 36125 1 64 . 1 . 1 12 12 LYS HG2 H 1 1.224 0.000 . . . . . . A 12 LYS HG2 . 36125 1 65 . 1 . 1 12 12 LYS HD2 H 1 1.498 0.000 . . . . . . A 12 LYS HD2 . 36125 1 66 . 1 . 1 12 12 LYS HE2 H 1 2.773 0.000 . . . . . . A 12 LYS HE2 . 36125 1 67 . 1 . 1 13 13 ASN H H 1 8.350 0.000 . . . . . . A 13 ASN H . 36125 1 68 . 1 . 1 13 13 ASN HA H 1 4.460 0.000 . . . . . . A 13 ASN HA . 36125 1 69 . 1 . 1 13 13 ASN HB2 H 1 2.636 0.000 . . . . . . A 13 ASN HB2 . 36125 1 70 . 1 . 1 13 13 ASN HB3 H 1 2.557 0.000 . . . . . . A 13 ASN HB3 . 36125 1 71 . 1 . 1 14 14 MET H H 1 8.197 0.000 . . . . . . A 14 MET H . 36125 1 72 . 1 . 1 14 14 MET HA H 1 4.249 0.000 . . . . . . A 14 MET HA . 36125 1 73 . 1 . 1 14 14 MET HB2 H 1 1.917 0.000 . . . . . . A 14 MET HB2 . 36125 1 74 . 1 . 1 14 14 MET HB3 H 1 1.758 0.000 . . . . . . A 14 MET HB3 . 36125 1 75 . 1 . 1 14 14 MET HG2 H 1 2.400 0.000 . . . . . . A 14 MET HG2 . 36125 1 76 . 1 . 1 14 14 MET HG3 H 1 2.303 0.000 . . . . . . A 14 MET HG3 . 36125 1 77 . 1 . 1 15 15 ALA H H 1 8.057 0.000 . . . . . . A 15 ALA H . 36125 1 78 . 1 . 1 15 15 ALA HA H 1 4.035 0.000 . . . . . . A 15 ALA HA . 36125 1 79 . 1 . 1 15 15 ALA HB1 H 1 1.122 0.000 . . . . . . A 15 ALA HB1 . 36125 1 80 . 1 . 1 15 15 ALA HB2 H 1 1.122 0.000 . . . . . . A 15 ALA HB2 . 36125 1 81 . 1 . 1 15 15 ALA HB3 H 1 1.122 0.000 . . . . . . A 15 ALA HB3 . 36125 1 82 . 1 . 1 16 16 HIS H H 1 8.263 0.000 . . . . . . A 16 HIS H . 36125 1 83 . 1 . 1 16 16 HIS HA H 1 4.477 0.000 . . . . . . A 16 HIS HA . 36125 1 84 . 1 . 1 16 16 HIS HB2 H 1 3.028 0.000 . . . . . . A 16 HIS HB2 . 36125 1 85 . 1 . 1 16 16 HIS HB3 H 1 2.931 0.000 . . . . . . A 16 HIS HB3 . 36125 1 86 . 1 . 1 17 17 ILE H H 1 7.994 0.000 . . . . . . A 17 ILE H . 36125 1 87 . 1 . 1 17 17 ILE HA H 1 3.963 0.000 . . . . . . A 17 ILE HA . 36125 1 88 . 1 . 1 17 17 ILE HB H 1 1.649 0.000 . . . . . . A 17 ILE HB . 36125 1 89 . 1 . 1 17 17 ILE HG12 H 1 1.133 0.000 . . . . . . A 17 ILE HG12 . 36125 1 90 . 1 . 1 17 17 ILE HG21 H 1 0.689 0.000 . . . . . . A 17 ILE HG21 . 36125 1 91 . 1 . 1 17 17 ILE HG22 H 1 0.689 0.000 . . . . . . A 17 ILE HG22 . 36125 1 92 . 1 . 1 17 17 ILE HG23 H 1 0.689 0.000 . . . . . . A 17 ILE HG23 . 36125 1 93 . 1 . 1 17 17 ILE HD11 H 1 0.610 0.000 . . . . . . A 17 ILE HD11 . 36125 1 94 . 1 . 1 17 17 ILE HD12 H 1 0.610 0.000 . . . . . . A 17 ILE HD12 . 36125 1 95 . 1 . 1 17 17 ILE HD13 H 1 0.610 0.000 . . . . . . A 17 ILE HD13 . 36125 1 96 . 1 . 1 18 18 ARG H H 1 8.286 0.000 . . . . . . A 18 ARG H . 36125 1 97 . 1 . 1 18 18 ARG HA H 1 4.221 0.000 . . . . . . A 18 ARG HA . 36125 1 98 . 1 . 1 18 18 ARG HB2 H 1 1.696 0.000 . . . . . . A 18 ARG HB2 . 36125 1 99 . 1 . 1 18 18 ARG HB3 H 1 1.579 0.000 . . . . . . A 18 ARG HB3 . 36125 1 100 . 1 . 1 18 18 ARG HG2 H 1 1.434 0.000 . . . . . . A 18 ARG HG2 . 36125 1 101 . 1 . 1 18 18 ARG HD2 H 1 3.007 0.000 . . . . . . A 18 ARG HD2 . 36125 1 102 . 1 . 1 19 19 CYS HB2 H 1 3.035 0.000 . . . . . . A 19 CYS HB2 . 36125 1 103 . 1 . 1 19 19 CYS HB3 H 1 2.786 0.000 . . . . . . A 19 CYS HB3 . 36125 1 stop_ save_