################################### # 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 36745 _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 36745 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36745 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 36745 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 VAL HA H 1 3.892 0.0000 . 1 . . . . A 1 VAL HA . 36745 1 2 . 1 . 1 1 1 VAL HB H 1 2.262 0.0000 . 1 . . . . A 1 VAL HB . 36745 1 3 . 1 . 1 2 2 ALA H H 1 8.456 0.0006 . 1 . . . . A 2 ALA H . 36745 1 4 . 1 . 1 2 2 ALA HA H 1 4.534 0.0055 . 1 . . . . A 2 ALA HA . 36745 1 5 . 1 . 1 2 2 ALA HB1 H 1 1.402 0.0000 . 1 . . . . A 2 ALA HB1 . 36745 1 6 . 1 . 1 2 2 ALA HB2 H 1 1.402 0.0000 . 1 . . . . A 2 ALA HB2 . 36745 1 7 . 1 . 1 2 2 ALA HB3 H 1 1.402 0.0000 . 1 . . . . A 2 ALA HB3 . 36745 1 8 . 1 . 1 3 3 ILE H H 1 7.815 0.0022 . 1 . . . . A 3 ILE H . 36745 1 9 . 1 . 1 3 3 ILE HA H 1 4.055 0.0010 . 1 . . . . A 3 ILE HA . 36745 1 10 . 1 . 1 3 3 ILE HB H 1 1.879 0.0090 . 4 1 . . . A 3 ILE HB . 36745 1 11 . 1 . 1 3 3 ILE HD11 H 1 0.8897 0.0062 . 4 1 . . . A 3 ILE HD11 . 36745 1 12 . 1 . 1 3 3 ILE HD12 H 1 0.8897 0.0062 . 4 1 . . . A 3 ILE HD12 . 36745 1 13 . 1 . 1 3 3 ILE HD13 H 1 0.8897 0.0062 . 4 1 . . . A 3 ILE HD13 . 36745 1 14 . 1 . 1 3 3 ILE HG12 H 1 1.518 0.0020 . 2 . . . . A 3 ILE HG12 . 36745 1 15 . 1 . 1 3 3 ILE HG13 H 1 1.518 0.0020 . 2 . . . . A 3 ILE HG13 . 36745 1 16 . 1 . 1 3 3 ILE HG21 H 1 1.171 0.0000 . 4 1 . . . A 3 ILE HG21 . 36745 1 17 . 1 . 1 3 3 ILE HG22 H 1 1.171 0.0000 . 4 1 . . . A 3 ILE HG22 . 36745 1 18 . 1 . 1 3 3 ILE HG23 H 1 1.171 0.0000 . 4 1 . . . A 3 ILE HG23 . 36745 1 19 . 1 . 1 4 4 ALA H H 1 8.038 0.0026 . 1 . . . . A 4 ALA H . 36745 1 20 . 1 . 1 4 4 ALA HA H 1 4.286 0.0025 . 1 . . . . A 4 ALA HA . 36745 1 21 . 1 . 1 4 4 ALA HB1 H 1 1.390 0.0189 . 1 . . . . A 4 ALA HB1 . 36745 1 22 . 1 . 1 4 4 ALA HB2 H 1 1.390 0.0189 . 1 . . . . A 4 ALA HB2 . 36745 1 23 . 1 . 1 4 4 ALA HB3 H 1 1.390 0.0189 . 1 . . . . A 4 ALA HB3 . 36745 1 24 . 1 . 1 5 5 LEU H H 1 7.664 0.0010 . 1 . . . . A 5 LEU H . 36745 1 25 . 1 . 1 5 5 LEU HA H 1 4.192 0.0083 . 1 . . . . A 5 LEU HA . 36745 1 26 . 1 . 1 5 5 LEU HB2 H 1 1.680 0.0105 . 1 . . . . A 5 LEU HB2 . 36745 1 27 . 1 . 1 5 5 LEU HB3 H 1 1.606 0.0128 . 1 . . . . A 5 LEU HB3 . 36745 1 28 . 1 . 1 5 5 LEU HD11 H 1 0.9015 0.0005 . 2 . . . . A 5 LEU HD11 . 36745 1 29 . 1 . 1 5 5 LEU HD12 H 1 0.9015 0.0005 . 2 . . . . A 5 LEU HD12 . 36745 1 30 . 1 . 1 5 5 LEU HD13 H 1 0.9015 0.0005 . 2 . . . . A 5 LEU HD13 . 36745 1 31 . 1 . 1 5 5 LEU HD21 H 1 0.9015 0.0005 . 2 . . . . A 5 LEU HD21 . 36745 1 32 . 1 . 1 5 5 LEU HD22 H 1 0.9015 0.0005 . 2 . . . . A 5 LEU HD22 . 36745 1 33 . 1 . 1 5 5 LEU HD23 H 1 0.9015 0.0005 . 2 . . . . A 5 LEU HD23 . 36745 1 34 . 1 . 1 6 6 LYS H H 1 7.933 0.0015 . 1 . . . . A 6 LYS H . 36745 1 35 . 1 . 1 6 6 LYS HA H 1 4.126 0.0125 . 1 . . . . A 6 LYS HA . 36745 1 36 . 1 . 1 6 6 LYS HB2 H 1 1.858 0.0020 . 2 . . . . A 6 LYS HB2 . 36745 1 37 . 1 . 1 6 6 LYS HB3 H 1 1.858 0.0020 . 2 . . . . A 6 LYS HB3 . 36745 1 38 . 1 . 1 6 6 LYS HD2 H 1 1.688 0.0000 . 2 . . . . A 6 LYS HD2 . 36745 1 39 . 1 . 1 6 6 LYS HD3 H 1 1.688 0.0000 . 2 . . . . A 6 LYS HD3 . 36745 1 40 . 1 . 1 6 6 LYS HG2 H 1 1.517 0.0050 . 2 . . . . A 6 LYS HG2 . 36745 1 41 . 1 . 1 6 6 LYS HG3 H 1 1.517 0.0050 . 2 . . . . A 6 LYS HG3 . 36745 1 42 . 1 . 1 7 7 ALA H H 1 7.828 0.0606 . 1 . . . . A 7 ALA H . 36745 1 43 . 1 . 1 7 7 ALA HA H 1 4.156 0.0025 . 1 . . . . A 7 ALA HA . 36745 1 44 . 1 . 1 7 7 ALA HB1 H 1 1.457 0.2956 . 1 . . . . A 7 ALA HB1 . 36745 1 45 . 1 . 1 7 7 ALA HB2 H 1 1.457 0.2956 . 1 . . . . A 7 ALA HB2 . 36745 1 46 . 1 . 1 7 7 ALA HB3 H 1 1.457 0.2956 . 1 . . . . A 7 ALA HB3 . 36745 1 47 . 1 . 1 8 8 ALA H H 1 7.995 0.0161 . 1 . . . . A 8 ALA H . 36745 1 48 . 1 . 1 8 8 ALA HA H 1 4.226 0.0115 . 1 . . . . A 8 ALA HA . 36745 1 49 . 1 . 1 8 8 ALA HB1 H 1 1.380 0.0103 . 1 . . . . A 8 ALA HB1 . 36745 1 50 . 1 . 1 8 8 ALA HB2 H 1 1.380 0.0103 . 1 . . . . A 8 ALA HB2 . 36745 1 51 . 1 . 1 8 8 ALA HB3 H 1 1.380 0.0103 . 1 . . . . A 8 ALA HB3 . 36745 1 52 . 1 . 1 9 9 HIS H H 1 8.222 0.0008 . 1 . . . . A 9 HIS H . 36745 1 53 . 1 . 1 9 9 HIS HA H 1 4.648 0.0102 . 1 . . . . A 9 HIS HA . 36745 1 54 . 1 . 1 9 9 HIS HB2 H 1 3.297 0.0000 . 1 . . . . A 9 HIS HB2 . 36745 1 55 . 1 . 1 9 9 HIS HB3 H 1 3.163 0.0050 . 1 . . . . A 9 HIS HB3 . 36745 1 56 . 1 . 1 10 10 TYR H H 1 7.924 0.0017 . 1 . . . . A 10 TYR H . 36745 1 57 . 1 . 1 10 10 TYR HA H 1 4.398 0.0005 . 1 . . . . A 10 TYR HA . 36745 1 58 . 1 . 1 10 10 TYR HB2 H 1 2.995 0.0077 . 2 . . . . A 10 TYR HB2 . 36745 1 59 . 1 . 1 10 10 TYR HB3 H 1 2.995 0.0077 . 2 . . . . A 10 TYR HB3 . 36745 1 60 . 1 . 1 10 10 TYR HD1 H 1 7.042 0.0051 . 1 . . . . A 10 TYR HD1 . 36745 1 61 . 1 . 1 10 10 TYR HE1 H 1 6.763 0.0062 . 1 . . . . A 10 TYR HE1 . 36745 1 62 . 1 . 1 11 11 HIS H H 1 8.002 0.0086 . 1 . . . . A 11 HIS H . 36745 1 63 . 1 . 1 11 11 HIS HA H 1 4.585 0.0195 . 1 . . . . A 11 HIS HA . 36745 1 64 . 1 . 1 11 11 HIS HB2 H 1 3.269 0.0221 . 1 . . . . A 11 HIS HB2 . 36745 1 65 . 1 . 1 11 11 HIS HB3 H 1 3.139 0.0145 . 1 . . . . A 11 HIS HB3 . 36745 1 66 . 1 . 1 12 12 THR H H 1 7.883 0.0181 . 1 . . . . A 12 THR H . 36745 1 67 . 1 . 1 12 12 THR HA H 1 4.184 0.0240 . 1 . . . . A 12 THR HA . 36745 1 68 . 1 . 1 12 12 THR HB H 1 4.120 0.0000 . 1 . . . . A 12 THR HB . 36745 1 69 . 1 . 1 12 12 THR HG1 H 1 1.184 0.0020 . 4 2 . . . A 12 THR HG1 . 36745 1 70 . 1 . 1 12 12 THR HG21 H 1 1.184 0.0020 . 4 2 . . . A 12 THR HG21 . 36745 1 71 . 1 . 1 12 12 THR HG22 H 1 1.184 0.0020 . 4 2 . . . A 12 THR HG22 . 36745 1 72 . 1 . 1 12 12 THR HG23 H 1 1.184 0.0020 . 4 2 . . . A 12 THR HG23 . 36745 1 73 . 1 . 1 13 13 HIS H H 1 7.993 0.0057 . 1 . . . . A 13 HIS H . 36745 1 74 . 1 . 1 13 13 HIS HA H 1 4.582 0.0105 . 1 . . . . A 13 HIS HA . 36745 1 75 . 1 . 1 13 13 HIS HB2 H 1 3.259 0.0000 . 1 . . . . A 13 HIS HB2 . 36745 1 76 . 1 . 1 13 13 HIS HB3 H 1 3.159 0.0095 . 1 . . . . A 13 HIS HB3 . 36745 1 77 . 1 . 1 14 14 LYS H H 1 7.928 0.0038 . 1 . . . . A 14 LYS H . 36745 1 78 . 1 . 1 14 14 LYS HA H 1 4.134 0.0000 . 1 . . . . A 14 LYS HA . 36745 1 79 . 1 . 1 14 14 LYS HB2 H 1 1.858 0.0000 . 2 . . . . A 14 LYS HB2 . 36745 1 80 . 1 . 1 14 14 LYS HB3 H 1 1.858 0.0000 . 2 . . . . A 14 LYS HB3 . 36745 1 81 . 1 . 1 14 14 LYS HD2 H 1 1.685 0.0125 . 2 . . . . A 14 LYS HD2 . 36745 1 82 . 1 . 1 14 14 LYS HD3 H 1 1.685 0.0125 . 2 . . . . A 14 LYS HD3 . 36745 1 83 . 1 . 1 14 14 LYS HG2 H 1 1.465 0.0000 . 2 . . . . A 14 LYS HG2 . 36745 1 84 . 1 . 1 14 14 LYS HG3 H 1 1.465 0.0000 . 2 . . . . A 14 LYS HG3 . 36745 1 85 . 1 . 1 15 15 GLU H H 1 7.879 0.0063 . 1 . . . . A 15 GLU H . 36745 1 86 . 1 . 1 15 15 GLU HA H 1 4.216 0.0000 . 1 . . . . A 15 GLU HA . 36745 1 87 . 1 . 1 15 15 GLU HB2 H 1 2.024 0.0000 . 1 . . . . A 15 GLU HB2 . 36745 1 88 . 1 . 1 15 15 GLU HB3 H 1 1.868 0.0000 . 1 . . . . A 15 GLU HB3 . 36745 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 10 36745 1 1 11 36745 1 1 12 36745 1 1 13 36745 1 1 16 36745 1 1 17 36745 1 1 18 36745 1 2 69 36745 1 2 70 36745 1 2 71 36745 1 2 72 36745 1 stop_ save_