################################### # 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 30833 _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 NOESY' . . . 30833 1 2 '2D 1H-1H TOCSY' . . . 30833 1 3 '1D 1H exchange' . . . 30833 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 GLY HA2 H 1 3.878 0.008 . 2 . . . . A 1 GLY HA2 . 30833 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.878 0.008 . 2 . . . . A 1 GLY HA3 . 30833 1 3 . 1 . 1 2 2 CYS H H 1 8.783 0.073 . 1 . . . . A 2 CYS H . 30833 1 4 . 1 . 1 2 2 CYS HA H 1 5.223 0.007 . 1 . . . . A 2 CYS HA . 30833 1 5 . 1 . 1 2 2 CYS HB2 H 1 3.508 0.005 . 2 . . . . A 2 CYS HB2 . 30833 1 6 . 1 . 1 2 2 CYS HB3 H 1 2.703 0.015 . 2 . . . . A 2 CYS HB3 . 30833 1 7 . 1 . 1 3 3 CYS H H 1 9.626 0.006 . 1 . . . . A 3 CYS H . 30833 1 8 . 1 . 1 3 3 CYS HA H 1 4.592 0.029 . 1 . . . . A 3 CYS HA . 30833 1 9 . 1 . 1 3 3 CYS HB2 H 1 4.090 0.020 . 2 . . . . A 3 CYS HB2 . 30833 1 10 . 1 . 1 3 3 CYS HB3 H 1 2.965 0.012 . 2 . . . . A 3 CYS HB3 . 30833 1 11 . 1 . 1 4 4 PRO HA H 1 4.382 0.009 . 1 . . . . A 4 PRO HA . 30833 1 12 . 1 . 1 4 4 PRO HB2 H 1 2.278 0.008 . 2 . . . . A 4 PRO HB2 . 30833 1 13 . 1 . 1 4 4 PRO HB3 H 1 2.063 0.010 . 2 . . . . A 4 PRO HB3 . 30833 1 14 . 1 . 1 4 4 PRO HG2 H 1 1.930 0.008 . 2 . . . . A 4 PRO HG2 . 30833 1 15 . 1 . 1 4 4 PRO HD2 H 1 3.767 0.014 . 2 . . . . A 4 PRO HD2 . 30833 1 16 . 1 . 1 4 4 PRO HD3 H 1 3.474 0.021 . 2 . . . . A 4 PRO HD3 . 30833 1 17 . 1 . 1 5 5 ALA H H 1 8.436 0.111 . 1 . . . . A 5 ALA H . 30833 1 18 . 1 . 1 5 5 ALA HA H 1 4.398 0.012 . 1 . . . . A 5 ALA HA . 30833 1 19 . 1 . 1 5 5 ALA HB1 H 1 1.357 0.005 . 1 . . . . A 5 ALA HB1 . 30833 1 20 . 1 . 1 5 5 ALA HB2 H 1 1.357 0.005 . 1 . . . . A 5 ALA HB2 . 30833 1 21 . 1 . 1 5 5 ALA HB3 H 1 1.357 0.005 . 1 . . . . A 5 ALA HB3 . 30833 1 22 . 1 . 1 6 6 PRO HA H 1 4.596 0.015 . 1 . . . . A 6 PRO HA . 30833 1 23 . 1 . 1 6 6 PRO HB2 H 1 2.087 0.009 . 2 . . . . A 6 PRO HB2 . 30833 1 24 . 1 . 1 6 6 PRO HB3 H 1 2.486 0.004 . 2 . . . . A 6 PRO HB3 . 30833 1 25 . 1 . 1 6 6 PRO HG2 H 1 1.973 0.009 . 2 . . . . A 6 PRO HG2 . 30833 1 26 . 1 . 1 6 6 PRO HG3 H 1 1.562 0.029 . 2 . . . . A 6 PRO HG3 . 30833 1 27 . 1 . 1 6 6 PRO HD2 H 1 3.533 0.010 . 2 . . . . A 6 PRO HD2 . 30833 1 28 . 1 . 1 6 6 PRO HD3 H 1 3.409 0.021 . 2 . . . . A 6 PRO HD3 . 30833 1 29 . 1 . 1 7 7 LEU H H 1 8.326 0.013 . 1 . . . . A 7 LEU H . 30833 1 30 . 1 . 1 7 7 LEU HA H 1 4.138 0.022 . 1 . . . . A 7 LEU HA . 30833 1 31 . 1 . 1 7 7 LEU HB2 H 1 1.772 0.004 . 2 . . . . A 7 LEU HB2 . 30833 1 32 . 1 . 1 7 7 LEU HG H 1 1.405 0.023 . 1 . . . . A 7 LEU HG . 30833 1 33 . 1 . 1 7 7 LEU HD11 H 1 1.100 0.022 . 2 . . . . A 7 LEU HD11 . 30833 1 34 . 1 . 1 7 7 LEU HD12 H 1 1.100 0.022 . 2 . . . . A 7 LEU HD12 . 30833 1 35 . 1 . 1 7 7 LEU HD13 H 1 1.100 0.022 . 2 . . . . A 7 LEU HD13 . 30833 1 36 . 1 . 1 7 7 LEU HD21 H 1 0.828 0.013 . 2 . . . . A 7 LEU HD21 . 30833 1 37 . 1 . 1 7 7 LEU HD22 H 1 0.828 0.013 . 2 . . . . A 7 LEU HD22 . 30833 1 38 . 1 . 1 7 7 LEU HD23 H 1 0.828 0.013 . 2 . . . . A 7 LEU HD23 . 30833 1 39 . 1 . 1 8 8 THR H H 1 8.290 0.099 . 1 . . . . A 8 THR H . 30833 1 40 . 1 . 1 8 8 THR HA H 1 4.165 0.011 . 1 . . . . A 8 THR HA . 30833 1 41 . 1 . 1 8 8 THR HG21 H 1 1.061 0.015 . 1 . . . . A 8 THR HG21 . 30833 1 42 . 1 . 1 8 8 THR HG22 H 1 1.061 0.015 . 1 . . . . A 8 THR HG22 . 30833 1 43 . 1 . 1 8 8 THR HG23 H 1 1.061 0.015 . 1 . . . . A 8 THR HG23 . 30833 1 44 . 1 . 1 9 9 CYS H H 1 8.404 0.064 . 1 . . . . A 9 CYS H . 30833 1 45 . 1 . 1 9 9 CYS HA H 1 4.329 0.012 . 1 . . . . A 9 CYS HA . 30833 1 46 . 1 . 1 9 9 CYS HB2 H 1 3.268 0.010 . 2 . . . . A 9 CYS HB2 . 30833 1 47 . 1 . 1 9 9 CYS HB3 H 1 2.962 0.014 . 2 . . . . A 9 CYS HB3 . 30833 1 48 . 1 . 1 10 10 HIS H H 1 9.152 0.077 . 1 . . . . A 10 HIS H . 30833 1 49 . 1 . 1 10 10 HIS HA H 1 5.195 0.008 . 1 . . . . A 10 HIS HA . 30833 1 50 . 1 . 1 10 10 HIS HB2 H 1 3.292 0.012 . 2 . . . . A 10 HIS HB2 . 30833 1 51 . 1 . 1 10 10 HIS HB3 H 1 3.166 0.006 . 2 . . . . A 10 HIS HB3 . 30833 1 52 . 1 . 1 10 10 HIS HE1 H 1 7.279 0.033 . 1 . . . . A 10 HIS HE1 . 30833 1 53 . 1 . 1 11 11 CYS H H 1 7.991 0.006 . 1 . . . . A 11 CYS H . 30833 1 54 . 1 . 1 11 11 CYS HA H 1 4.597 0.005 . 1 . . . . A 11 CYS HA . 30833 1 55 . 1 . 1 11 11 CYS HB2 H 1 3.980 0.024 . 2 . . . . A 11 CYS HB2 . 30833 1 56 . 1 . 1 11 11 CYS HB3 H 1 3.132 0.020 . 2 . . . . A 11 CYS HB3 . 30833 1 57 . 1 . 1 12 12 VAL H H 1 8.227 0.099 . 1 . . . . A 12 VAL H . 30833 1 58 . 1 . 1 12 12 VAL HA H 1 4.196 0.088 . 1 . . . . A 12 VAL HA . 30833 1 59 . 1 . 1 12 12 VAL HB H 1 1.924 0.008 . 1 . . . . A 12 VAL HB . 30833 1 60 . 1 . 1 12 12 VAL HG11 H 1 0.914 0.008 . 2 . . . . A 12 VAL HG11 . 30833 1 61 . 1 . 1 12 12 VAL HG12 H 1 0.914 0.008 . 2 . . . . A 12 VAL HG12 . 30833 1 62 . 1 . 1 12 12 VAL HG13 H 1 0.914 0.008 . 2 . . . . A 12 VAL HG13 . 30833 1 63 . 1 . 1 12 12 VAL HG21 H 1 0.705 0.020 . 2 . . . . A 12 VAL HG21 . 30833 1 64 . 1 . 1 12 12 VAL HG22 H 1 0.705 0.020 . 2 . . . . A 12 VAL HG22 . 30833 1 65 . 1 . 1 12 12 VAL HG23 H 1 0.705 0.020 . 2 . . . . A 12 VAL HG23 . 30833 1 66 . 1 . 1 13 13 ILE H H 1 8.544 0.025 . 1 . . . . A 13 ILE H . 30833 1 67 . 1 . 1 13 13 ILE HA H 1 4.390 0.044 . 1 . . . . A 13 ILE HA . 30833 1 68 . 1 . 1 13 13 ILE HB H 1 1.941 0.013 . 1 . . . . A 13 ILE HB . 30833 1 69 . 1 . 1 13 13 ILE HG12 H 1 1.677 0.008 . 2 . . . . A 13 ILE HG12 . 30833 1 70 . 1 . 1 13 13 ILE HG13 H 1 1.483 0.010 . 2 . . . . A 13 ILE HG13 . 30833 1 71 . 1 . 1 13 13 ILE HG21 H 1 1.035 0.011 . 2 . . . . A 13 ILE HG21 . 30833 1 72 . 1 . 1 13 13 ILE HG22 H 1 1.035 0.011 . 2 . . . . A 13 ILE HG22 . 30833 1 73 . 1 . 1 13 13 ILE HG23 H 1 1.035 0.011 . 2 . . . . A 13 ILE HG23 . 30833 1 74 . 1 . 1 13 13 ILE HD11 H 1 0.885 0.010 . 2 . . . . A 13 ILE HD11 . 30833 1 75 . 1 . 1 13 13 ILE HD12 H 1 0.885 0.010 . 2 . . . . A 13 ILE HD12 . 30833 1 76 . 1 . 1 13 13 ILE HD13 H 1 0.885 0.010 . 2 . . . . A 13 ILE HD13 . 30833 1 77 . 1 . 1 14 14 TYR H H 1 8.378 0.167 . 1 . . . . A 14 TYR H . 30833 1 78 . 1 . 1 14 14 TYR HA H 1 4.614 0.016 . 1 . . . . A 14 TYR HA . 30833 1 79 . 1 . 1 14 14 TYR HB2 H 1 2.921 0.013 . 2 . . . . A 14 TYR HB2 . 30833 1 80 . 1 . 1 14 14 TYR HB3 H 1 3.156 0.010 . 2 . . . . A 14 TYR HB3 . 30833 1 81 . 1 . 1 14 14 TYR HD1 H 1 7.122 0.007 . 3 . . . . A 14 TYR HD1 . 30833 1 82 . 1 . 1 14 14 TYR HE1 H 1 6.816 0.012 . 3 . . . . A 14 TYR HE1 . 30833 1 83 . 1 . 1 14 14 TYR HE2 H 1 6.816 0.012 . 3 . . . . A 14 TYR HE2 . 30833 1 stop_ save_