################################### # 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 30385 _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_NOESY . . . 30385 1 2 2D_TOCSY . . . 30385 1 3 DQF-COSY . . . 30385 1 4 '2D 1H-1H NOESY' . . . 30385 1 5 '2D 1H-1H TOCSY' . . . 30385 1 6 '2D 1H-1H TOCSY' . . . 30385 1 7 '2D 1H-1H NOESY' . . . 30385 1 8 '1D 1H exchange' . . . 30385 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 CYS HA H 1 4.265 0.002 . 1 . . . . A 1 CYS HA . 30385 1 2 . 1 1 1 1 CYS HB2 H 1 3.310 0.005 . 2 . . . . A 1 CYS HB2 . 30385 1 3 . 1 1 1 1 CYS HB3 H 1 3.014 0.003 . 2 . . . . A 1 CYS HB3 . 30385 1 4 . 1 1 2 2 CYS H H 1 9.069 0.001 . 1 . . . . A 2 CYS H . 30385 1 5 . 1 1 2 2 CYS HA H 1 4.828 0.003 . 1 . . . . A 2 CYS HA . 30385 1 6 . 1 1 2 2 CYS HB2 H 1 3.284 0.004 . 2 . . . . A 2 CYS HB2 . 30385 1 7 . 1 1 2 2 CYS HB3 H 1 3.235 0.004 . 2 . . . . A 2 CYS HB3 . 30385 1 8 . 1 1 3 3 THR H H 1 8.670 0.014 . 1 . . . . A 3 THR H . 30385 1 9 . 1 1 3 3 THR HA H 1 4.360 0.042 . 1 . . . . A 3 THR HA . 30385 1 10 . 1 1 3 3 THR HB H 1 4.299 0.012 . 1 . . . . A 3 THR HB . 30385 1 11 . 1 1 3 3 THR HG21 H 1 1.254 0.001 . 1 . . . . A 3 THR HG21 . 30385 1 12 . 1 1 3 3 THR HG22 H 1 1.254 0.001 . 1 . . . . A 3 THR HG22 . 30385 1 13 . 1 1 3 3 THR HG23 H 1 1.254 0.001 . 1 . . . . A 3 THR HG23 . 30385 1 14 . 1 1 4 4 ALA H H 1 8.126 0.006 . 1 . . . . A 4 ALA H . 30385 1 15 . 1 1 4 4 ALA HA H 1 4.376 0.006 . 1 . . . . A 4 ALA HA . 30385 1 16 . 1 1 4 4 ALA HB1 H 1 1.426 0.001 . 1 . . . . A 4 ALA HB1 . 30385 1 17 . 1 1 4 4 ALA HB2 H 1 1.426 0.001 . 1 . . . . A 4 ALA HB2 . 30385 1 18 . 1 1 4 4 ALA HB3 H 1 1.426 0.001 . 1 . . . . A 4 ALA HB3 . 30385 1 19 . 1 1 5 5 LEU H H 1 8.418 0.002 . 1 . . . . A 5 LEU H . 30385 1 20 . 1 1 5 5 LEU HA H 1 4.323 0.004 . 1 . . . . A 5 LEU HA . 30385 1 21 . 1 1 5 5 LEU HB2 H 1 1.797 0.003 . 2 . . . . A 5 LEU HB2 . 30385 1 22 . 1 1 5 5 LEU HB3 H 1 1.796 0.003 . 2 . . . . A 5 LEU HB3 . 30385 1 23 . 1 1 5 5 LEU HG H 1 1.575 0.004 . 1 . . . . A 5 LEU HG . 30385 1 24 . 1 1 5 5 LEU HD11 H 1 0.928 0.005 . 2 . . . . A 5 LEU HD11 . 30385 1 25 . 1 1 5 5 LEU HD12 H 1 0.928 0.005 . 2 . . . . A 5 LEU HD12 . 30385 1 26 . 1 1 5 5 LEU HD13 H 1 0.928 0.005 . 2 . . . . A 5 LEU HD13 . 30385 1 27 . 1 1 5 5 LEU HD21 H 1 0.829 0.003 . 2 . . . . A 5 LEU HD21 . 30385 1 28 . 1 1 5 5 LEU HD22 H 1 0.829 0.003 . 2 . . . . A 5 LEU HD22 . 30385 1 29 . 1 1 5 5 LEU HD23 H 1 0.829 0.003 . 2 . . . . A 5 LEU HD23 . 30385 1 30 . 1 1 6 6 CYS H H 1 8.265 0.001 . 1 . . . . A 6 CYS H . 30385 1 31 . 1 1 6 6 CYS HA H 1 4.584 0.011 . 1 . . . . A 6 CYS HA . 30385 1 32 . 1 1 6 6 CYS HB2 H 1 3.397 0.010 . 2 . . . . A 6 CYS HB2 . 30385 1 33 . 1 1 6 6 CYS HB3 H 1 3.259 0.003 . 2 . . . . A 6 CYS HB3 . 30385 1 34 . 1 1 7 7 SER H H 1 8.590 0.001 . 1 . . . . A 7 SER H . 30385 1 35 . 1 1 7 7 SER HA H 1 4.390 0.007 . 1 . . . . A 7 SER HA . 30385 1 36 . 1 1 7 7 SER HB2 H 1 4.031 0.002 . 2 . . . . A 7 SER HB2 . 30385 1 37 . 1 1 7 7 SER HB3 H 1 3.902 0.007 . 2 . . . . A 7 SER HB3 . 30385 1 38 . 1 1 8 8 ARG HA H 1 4.006 0.004 . 1 . . . . A 8 ARG HA . 30385 1 39 . 1 1 8 8 ARG HB2 H 1 1.646 0.004 . 2 . . . . A 8 ARG HB2 . 30385 1 40 . 1 1 8 8 ARG HB3 H 1 1.446 0.006 . 2 . . . . A 8 ARG HB3 . 30385 1 41 . 1 1 8 8 ARG HG2 H 1 1.142 0.004 . 2 . . . . A 8 ARG HG2 . 30385 1 42 . 1 1 8 8 ARG HG3 H 1 0.985 0.007 . 2 . . . . A 8 ARG HG3 . 30385 1 43 . 1 1 8 8 ARG HD2 H 1 2.953 0.006 . 2 . . . . A 8 ARG HD2 . 30385 1 44 . 1 1 8 8 ARG HD3 H 1 2.954 0.005 . 2 . . . . A 8 ARG HD3 . 30385 1 45 . 1 1 8 8 ARG HE H 1 7.044 0.001 . 1 . . . . A 8 ARG HE . 30385 1 46 . 1 1 9 9 TYR H H 1 7.945 0.033 . 1 . . . . A 9 TYR H . 30385 1 47 . 1 1 9 9 TYR HA H 1 4.529 0.002 . 1 . . . . A 9 TYR HA . 30385 1 48 . 1 1 9 9 TYR HB2 H 1 3.168 0.007 . 2 . . . . A 9 TYR HB2 . 30385 1 49 . 1 1 9 9 TYR HB3 H 1 2.690 0.004 . 2 . . . . A 9 TYR HB3 . 30385 1 50 . 1 1 9 9 TYR HD1 H 1 7.154 0.001 . 1 . . . . A 9 TYR HD1 . 30385 1 51 . 1 1 9 9 TYR HD2 H 1 7.154 0.001 . 1 . . . . A 9 TYR HD2 . 30385 1 52 . 1 1 9 9 TYR HE1 H 1 6.813 0.000 . 1 . . . . A 9 TYR HE1 . 30385 1 53 . 1 1 9 9 TYR HE2 H 1 6.813 0.000 . 1 . . . . A 9 TYR HE2 . 30385 1 54 . 1 1 10 10 HIS H H 1 8.044 0.003 . 1 . . . . A 10 HIS H . 30385 1 55 . 1 1 10 10 HIS HA H 1 4.646 0.003 . 1 . . . . A 10 HIS HA . 30385 1 56 . 1 1 10 10 HIS HB2 H 1 3.357 0.005 . 2 . . . . A 10 HIS HB2 . 30385 1 57 . 1 1 10 10 HIS HB3 H 1 3.252 0.005 . 2 . . . . A 10 HIS HB3 . 30385 1 58 . 1 1 11 11 CYS HA H 1 4.655 0.005 . 1 . . . . A 11 CYS HA . 30385 1 59 . 1 1 11 11 CYS HB2 H 1 3.352 0.003 . 2 . . . . A 11 CYS HB2 . 30385 1 60 . 1 1 11 11 CYS HB3 H 1 2.975 0.002 . 2 . . . . A 11 CYS HB3 . 30385 1 61 . 1 1 12 12 LEU H H 1 8.233 0.002 . 1 . . . . A 12 LEU H . 30385 1 62 . 1 1 12 12 LEU HA H 1 4.570 0.013 . 1 . . . . A 12 LEU HA . 30385 1 63 . 1 1 12 12 LEU HB2 H 1 1.559 0.028 . 1 . . . . A 12 LEU HB2 . 30385 1 64 . 1 1 12 12 LEU HB3 H 1 1.559 0.028 . 1 . . . . A 12 LEU HB3 . 30385 1 65 . 1 1 12 12 LEU HG H 1 1.420 0.004 . 1 . . . . A 12 LEU HG . 30385 1 66 . 1 1 12 12 LEU HD11 H 1 0.962 0.009 . 2 . . . . A 12 LEU HD11 . 30385 1 67 . 1 1 12 12 LEU HD12 H 1 0.962 0.009 . 2 . . . . A 12 LEU HD12 . 30385 1 68 . 1 1 12 12 LEU HD13 H 1 0.962 0.009 . 2 . . . . A 12 LEU HD13 . 30385 1 69 . 1 1 12 12 LEU HD21 H 1 0.866 0.001 . 2 . . . . A 12 LEU HD21 . 30385 1 70 . 1 1 12 12 LEU HD22 H 1 0.866 0.001 . 2 . . . . A 12 LEU HD22 . 30385 1 71 . 1 1 12 12 LEU HD23 H 1 0.866 0.001 . 2 . . . . A 12 LEU HD23 . 30385 1 72 . 1 1 13 13 PRO HA H 1 4.610 0.002 . 1 . . . . A 13 PRO HA . 30385 1 73 . 1 1 13 13 PRO HB2 H 1 2.404 0.004 . 2 . . . . A 13 PRO HB2 . 30385 1 74 . 1 1 13 13 PRO HB3 H 1 1.770 0.005 . 2 . . . . A 13 PRO HB3 . 30385 1 75 . 1 1 13 13 PRO HG2 H 1 2.100 0.003 . 2 . . . . A 13 PRO HG2 . 30385 1 76 . 1 1 13 13 PRO HG3 H 1 1.979 0.082 . 2 . . . . A 13 PRO HG3 . 30385 1 77 . 1 1 13 13 PRO HD2 H 1 3.599 0.002 . 2 . . . . A 13 PRO HD2 . 30385 1 78 . 1 1 13 13 PRO HD3 H 1 3.516 0.006 . 2 . . . . A 13 PRO HD3 . 30385 1 79 . 1 1 14 14 CYS H H 1 9.294 0.002 . 1 . . . . A 14 CYS H . 30385 1 80 . 1 1 14 14 CYS HA H 1 4.940 0.003 . 1 . . . . A 14 CYS HA . 30385 1 81 . 1 1 14 14 CYS HB2 H 1 3.275 0.002 . 2 . . . . A 14 CYS HB2 . 30385 1 82 . 1 1 14 14 CYS HB3 H 1 3.123 0.003 . 2 . . . . A 14 CYS HB3 . 30385 1 83 . 1 1 15 15 CYS H H 1 8.627 0.005 . 1 . . . . A 15 CYS H . 30385 1 84 . 1 1 15 15 CYS HA H 1 4.417 0.004 . 1 . . . . A 15 CYS HA . 30385 1 85 . 1 1 15 15 CYS HB2 H 1 3.352 0.005 . 2 . . . . A 15 CYS HB2 . 30385 1 86 . 1 1 15 15 CYS HB3 H 1 2.902 0.003 . 2 . . . . A 15 CYS HB3 . 30385 1 stop_ save_