################################### # 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 34783 _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' . . . 34783 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 36 36 TYR HD1 H 1 6.228 0.020 . 1 . . . . A 36 TYR HD1 . 34783 1 2 . 1 . 1 36 36 TYR HD2 H 1 6.228 0.020 . 1 . . . . A 36 TYR HD2 . 34783 1 3 . 1 . 1 36 36 TYR HE1 H 1 6.976 0.020 . 1 . . . . A 36 TYR HE1 . 34783 1 4 . 1 . 1 36 36 TYR HE2 H 1 6.976 0.020 . 1 . . . . A 36 TYR HE2 . 34783 1 5 . 1 . 1 49 49 PHE HE1 H 1 7.222 0.020 . 1 . . . . A 49 PHE HE1 . 34783 1 6 . 1 . 1 49 49 PHE HE2 H 1 7.222 0.020 . 1 . . . . A 49 PHE HE2 . 34783 1 7 . 1 . 1 106 106 VAL HG11 H 1 0.808 0.020 . 2 . . . . A 106 VAL HG11 . 34783 1 8 . 1 . 1 106 106 VAL HG12 H 1 0.808 0.020 . 2 . . . . A 106 VAL HG12 . 34783 1 9 . 1 . 1 106 106 VAL HG13 H 1 0.808 0.020 . 2 . . . . A 106 VAL HG13 . 34783 1 10 . 1 . 1 106 106 VAL HG21 H 1 0.467 0.020 . 2 . . . . A 106 VAL HG21 . 34783 1 11 . 1 . 1 106 106 VAL HG22 H 1 0.467 0.020 . 2 . . . . A 106 VAL HG22 . 34783 1 12 . 1 . 1 106 106 VAL HG23 H 1 0.467 0.020 . 2 . . . . A 106 VAL HG23 . 34783 1 13 . 1 . 1 108 108 TRP HD1 H 1 7.077 0.020 . 1 . . . . A 108 TRP HD1 . 34783 1 14 . 1 . 1 108 108 TRP HE1 H 1 7.109 0.020 . 1 . . . . A 108 TRP HE1 . 34783 1 15 . 1 . 1 108 108 TRP HE3 H 1 7.109 0.020 . 1 . . . . A 108 TRP HE3 . 34783 1 16 . 1 . 1 113 113 PHE HD1 H 1 6.411 0.020 . 1 . . . . A 113 PHE HD1 . 34783 1 17 . 1 . 1 113 113 PHE HD2 H 1 6.411 0.020 . 1 . . . . A 113 PHE HD2 . 34783 1 18 . 1 . 1 113 113 PHE HE1 H 1 6.872 0.020 . 1 . . . . A 113 PHE HE1 . 34783 1 19 . 1 . 1 113 113 PHE HE2 H 1 6.872 0.020 . 1 . . . . A 113 PHE HE2 . 34783 1 20 . 2 . 1 36 36 TYR HD1 H 1 6.228 0.020 . 1 . . . . B 36 TYR HD1 . 34783 1 21 . 2 . 1 36 36 TYR HD2 H 1 6.228 0.020 . 1 . . . . B 36 TYR HD2 . 34783 1 22 . 2 . 1 36 36 TYR HE1 H 1 6.976 0.020 . 1 . . . . B 36 TYR HE1 . 34783 1 23 . 2 . 1 36 36 TYR HE2 H 1 6.976 0.020 . 1 . . . . B 36 TYR HE2 . 34783 1 24 . 2 . 1 49 49 PHE HE1 H 1 7.222 0.020 . 1 . . . . B 49 PHE HE1 . 34783 1 25 . 2 . 1 49 49 PHE HE2 H 1 7.222 0.020 . 1 . . . . B 49 PHE HE2 . 34783 1 26 . 2 . 1 106 106 VAL HG11 H 1 0.808 0.020 . 2 . . . . B 106 VAL HG11 . 34783 1 27 . 2 . 1 106 106 VAL HG12 H 1 0.808 0.020 . 2 . . . . B 106 VAL HG12 . 34783 1 28 . 2 . 1 106 106 VAL HG13 H 1 0.808 0.020 . 2 . . . . B 106 VAL HG13 . 34783 1 29 . 2 . 1 106 106 VAL HG21 H 1 0.476 0.020 . 2 . . . . B 106 VAL HG21 . 34783 1 30 . 2 . 1 106 106 VAL HG22 H 1 0.476 0.020 . 2 . . . . B 106 VAL HG22 . 34783 1 31 . 2 . 1 106 106 VAL HG23 H 1 0.476 0.020 . 2 . . . . B 106 VAL HG23 . 34783 1 32 . 2 . 1 108 108 TRP HD1 H 1 7.077 0.020 . 1 . . . . B 108 TRP HD1 . 34783 1 33 . 2 . 1 108 108 TRP HE1 H 1 7.109 0.020 . 1 . . . . B 108 TRP HE1 . 34783 1 34 . 2 . 1 108 108 TRP HE3 H 1 7.109 0.020 . 1 . . . . B 108 TRP HE3 . 34783 1 35 . 2 . 1 113 113 PHE HD1 H 1 6.411 0.020 . 1 . . . . B 113 PHE HD1 . 34783 1 36 . 2 . 1 113 113 PHE HD2 H 1 6.411 0.020 . 1 . . . . B 113 PHE HD2 . 34783 1 37 . 2 . 1 113 113 PHE HE1 H 1 6.872 0.020 . 1 . . . . B 113 PHE HE1 . 34783 1 38 . 2 . 1 113 113 PHE HE2 H 1 6.872 0.020 . 1 . . . . B 113 PHE HE2 . 34783 1 39 . 3 . 1 36 36 TYR HD1 H 1 6.228 0.020 . 1 . . . . C 36 TYR HD1 . 34783 1 40 . 3 . 1 36 36 TYR HD2 H 1 6.228 0.020 . 1 . . . . C 36 TYR HD2 . 34783 1 41 . 3 . 1 36 36 TYR HE1 H 1 6.976 0.020 . 1 . . . . C 36 TYR HE1 . 34783 1 42 . 3 . 1 36 36 TYR HE2 H 1 6.976 0.020 . 1 . . . . C 36 TYR HE2 . 34783 1 43 . 3 . 1 49 49 PHE HE1 H 1 7.222 0.020 . 1 . . . . C 49 PHE HE1 . 34783 1 44 . 3 . 1 49 49 PHE HE2 H 1 7.222 0.020 . 1 . . . . C 49 PHE HE2 . 34783 1 45 . 3 . 1 106 106 VAL HG11 H 1 0.808 0.020 . 2 . . . . C 106 VAL HG11 . 34783 1 46 . 3 . 1 106 106 VAL HG12 H 1 0.808 0.020 . 2 . . . . C 106 VAL HG12 . 34783 1 47 . 3 . 1 106 106 VAL HG13 H 1 0.808 0.020 . 2 . . . . C 106 VAL HG13 . 34783 1 48 . 3 . 1 106 106 VAL HG21 H 1 0.476 0.020 . 2 . . . . C 106 VAL HG21 . 34783 1 49 . 3 . 1 106 106 VAL HG22 H 1 0.476 0.020 . 2 . . . . C 106 VAL HG22 . 34783 1 50 . 3 . 1 106 106 VAL HG23 H 1 0.476 0.020 . 2 . . . . C 106 VAL HG23 . 34783 1 51 . 3 . 1 108 108 TRP HD1 H 1 7.077 0.020 . 1 . . . . C 108 TRP HD1 . 34783 1 52 . 3 . 1 108 108 TRP HE1 H 1 7.109 0.020 . 1 . . . . C 108 TRP HE1 . 34783 1 53 . 3 . 1 108 108 TRP HE3 H 1 7.109 0.020 . 1 . . . . C 108 TRP HE3 . 34783 1 54 . 3 . 1 113 113 PHE HD1 H 1 6.411 0.020 . 1 . . . . C 113 PHE HD1 . 34783 1 55 . 3 . 1 113 113 PHE HD2 H 1 6.411 0.020 . 1 . . . . C 113 PHE HD2 . 34783 1 56 . 3 . 1 113 113 PHE HE1 H 1 6.872 0.020 . 1 . . . . C 113 PHE HE1 . 34783 1 57 . 3 . 1 113 113 PHE HE2 H 1 6.872 0.020 . 1 . . . . C 113 PHE HE2 . 34783 1 58 . 4 . 2 1 1 VIU H19 H 1 1.857 0.020 . 2 . . . . D 201 VIU H19 . 34783 1 59 . 4 . 2 1 1 VIU H1A H 1 1.857 0.020 . 2 . . . . D 201 VIU H1A . 34783 1 60 . 4 . 2 1 1 VIU H17 H 1 3.314 0.020 . 2 . . . . D 201 VIU H17 . 34783 1 61 . 4 . 2 1 1 VIU H18 H 1 3.314 0.020 . 2 . . . . D 201 VIU H18 . 34783 1 62 . 4 . 2 1 1 VIU H1B H 1 1.857 0.020 . 2 . . . . D 201 VIU H1B . 34783 1 63 . 4 . 2 1 1 VIU H1C H 1 1.857 0.020 . 2 . . . . D 201 VIU H1C . 34783 1 64 . 4 . 2 1 1 VIU H1D H 1 3.309 0.020 . 2 . . . . D 201 VIU H1D . 34783 1 65 . 4 . 2 1 1 VIU H1E H 1 3.309 0.020 . 2 . . . . D 201 VIU H1E . 34783 1 66 . 4 . 2 1 1 VIU H0S H 1 6.696 0.020 . 1 . . . . D 201 VIU H0S . 34783 1 67 . 4 . 2 1 1 VIU H0T H 1 6.502 0.020 . 1 . . . . D 201 VIU H0T . 34783 1 68 . 4 . 2 1 1 VIU H0U H 1 6.506 0.020 . 1 . . . . D 201 VIU H0U . 34783 1 69 . 4 . 2 1 1 VIU H11 H 1 1.870 0.020 . 2 . . . . D 201 VIU H11 . 34783 1 70 . 4 . 2 1 1 VIU H12 H 1 1.870 0.020 . 2 . . . . D 201 VIU H12 . 34783 1 71 . 4 . 2 1 1 VIU H0Z H 1 3.308 0.020 . 2 . . . . D 201 VIU H0Z . 34783 1 72 . 4 . 2 1 1 VIU H10 H 1 3.308 0.020 . 2 . . . . D 201 VIU H10 . 34783 1 73 . 4 . 2 1 1 VIU H13 H 1 1.870 0.020 . 2 . . . . D 201 VIU H13 . 34783 1 74 . 4 . 2 1 1 VIU H14 H 1 1.870 0.020 . 2 . . . . D 201 VIU H14 . 34783 1 75 . 4 . 2 1 1 VIU H15 H 1 3.309 0.020 . 2 . . . . D 201 VIU H15 . 34783 1 76 . 4 . 2 1 1 VIU H16 H 1 3.309 0.020 . 2 . . . . D 201 VIU H16 . 34783 1 77 . 4 . 2 1 1 VIU H0V H 1 6.769 0.020 . 1 . . . . D 201 VIU H0V . 34783 1 78 . 4 . 2 1 1 VIU H0W H 1 2.370 0.020 . 1 . . . . D 201 VIU H0W . 34783 1 79 . 4 . 2 1 1 VIU H0X H 1 2.370 0.020 . 1 . . . . D 201 VIU H0X . 34783 1 80 . 4 . 2 1 1 VIU H0Y H 1 2.370 0.020 . 1 . . . . D 201 VIU H0Y . 34783 1 81 . 4 . 2 1 1 VIU H1F H 1 2.812 0.020 . 2 . . . . D 201 VIU H1F . 34783 1 82 . 4 . 2 1 1 VIU H1G H 1 2.812 0.020 . 2 . . . . D 201 VIU H1G . 34783 1 83 . 4 . 2 1 1 VIU H1H H 1 1.176 0.020 . 1 . . . . D 201 VIU H1H . 34783 1 84 . 4 . 2 1 1 VIU H1I H 1 1.176 0.020 . 1 . . . . D 201 VIU H1I . 34783 1 85 . 4 . 2 1 1 VIU H1J H 1 1.176 0.020 . 1 . . . . D 201 VIU H1J . 34783 1 stop_ save_