################################### # 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_wild-type_H6-peptide_30%TFE_pH7.0_25C _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode wild-type_H6-peptide_30%TFE_pH7.0_25C _Assigned_chem_shift_list.Entry_ID 10116 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 '1H-1H NOESY' 1 $sample_1 isotropic 10116 1 2 HOHAHA 1 $sample_1 isotropic 10116 1 3 DQF-COSY 1 $sample_1 isotropic 10116 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.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 TYR HA H 1 4.56 0.01 . 1 . . . . 2 TYR HA . 10116 1 2 . 1 1 2 2 TYR HB2 H 1 3.13 0.01 . 2 . . . . 2 TYR HB2 . 10116 1 3 . 1 1 2 2 TYR HD1 H 1 6.88 0.01 . 3 . . . . 2 TYR HD1 . 10116 1 4 . 1 1 2 2 TYR HE1 H 1 6.54 0.01 . 3 . . . . 2 TYR HE1 . 10116 1 5 . 1 1 3 3 GLU H H 1 9.00 0.01 . 1 . . . . 3 GLU H . 10116 1 6 . 1 1 3 3 GLU HA H 1 4.03 0.01 . 1 . . . . 3 GLU HA . 10116 1 7 . 1 1 3 3 GLU HB2 H 1 2.04 0.01 . 2 . . . . 3 GLU HB2 . 10116 1 8 . 1 1 3 3 GLU HG2 H 1 2.42 0.01 . 2 . . . . 3 GLU HG2 . 10116 1 9 . 1 1 3 3 GLU HG3 H 1 2.29 0.01 . 2 . . . . 3 GLU HG3 . 10116 1 10 . 1 1 4 4 MET H H 1 7.98 0.01 . 1 . . . . 4 MET H . 10116 1 11 . 1 1 4 4 MET HA H 1 4.33 0.01 . 1 . . . . 4 MET HA . 10116 1 12 . 1 1 4 4 MET HB2 H 1 2.16 0.01 . 2 . . . . 4 MET HB2 . 10116 1 13 . 1 1 4 4 MET HG2 H 1 2.70 0.01 . 2 . . . . 4 MET HG2 . 10116 1 14 . 1 1 4 4 MET HG3 H 1 2.61 0.01 . 2 . . . . 4 MET HG3 . 10116 1 15 . 1 1 5 5 GLU H H 1 8.36 0.01 . 1 . . . . 5 GLU H . 10116 1 16 . 1 1 5 5 GLU HA H 1 4.13 0.01 . 1 . . . . 5 GLU HA . 10116 1 17 . 1 1 5 5 GLU HB2 H 1 2.16 0.01 . 1 . . . . 5 GLU HB2 . 10116 1 18 . 1 1 5 5 GLU HB3 H 1 2.16 0.01 . 1 . . . . 5 GLU HB3 . 10116 1 19 . 1 1 5 5 GLU HG2 H 1 2.41 0.01 . 2 . . . . 5 GLU HG2 . 10116 1 20 . 1 1 5 5 GLU HG3 H 1 2.38 0.01 . 2 . . . . 5 GLU HG3 . 10116 1 21 . 1 1 6 6 LEU H H 1 8.07 0.01 . 1 . . . . 6 LEU H . 10116 1 22 . 1 1 6 6 LEU HA H 1 4.16 0.01 . 1 . . . . 6 LEU HA . 10116 1 23 . 1 1 6 6 LEU HB2 H 1 1.75 0.01 . 2 . . . . 6 LEU HB2 . 10116 1 24 . 1 1 6 6 LEU HB3 H 1 1.64 0.01 . 2 . . . . 6 LEU HB3 . 10116 1 25 . 1 1 6 6 LEU HG H 1 1.67 0.01 . 1 . . . . 6 LEU HG . 10116 1 26 . 1 1 6 6 LEU HD11 H 1 0.92 0.01 . 2 . . . . 6 LEU HD1 . 10116 1 27 . 1 1 6 6 LEU HD12 H 1 0.92 0.01 . 2 . . . . 6 LEU HD1 . 10116 1 28 . 1 1 6 6 LEU HD13 H 1 0.92 0.01 . 2 . . . . 6 LEU HD1 . 10116 1 29 . 1 1 6 6 LEU HD21 H 1 0.90 0.01 . 2 . . . . 6 LEU HD2 . 10116 1 30 . 1 1 6 6 LEU HD22 H 1 0.90 0.01 . 2 . . . . 6 LEU HD2 . 10116 1 31 . 1 1 6 6 LEU HD23 H 1 0.90 0.01 . 2 . . . . 6 LEU HD2 . 10116 1 32 . 1 1 7 7 GLU H H 1 7.96 0.01 . 1 . . . . 7 GLU H . 10116 1 33 . 1 1 7 7 GLU HA H 1 4.07 0.01 . 1 . . . . 7 GLU HA . 10116 1 34 . 1 1 7 7 GLU HB2 H 1 2.40 0.01 . 2 . . . . 7 GLU HB2 . 10116 1 35 . 1 1 7 7 GLU HB3 H 1 2.15 0.01 . 2 . . . . 7 GLU HB3 . 10116 1 36 . 1 1 8 8 ALA H H 1 7.81 0.01 . 1 . . . . 8 ALA H . 10116 1 37 . 1 1 8 8 ALA HA H 1 4.15 0.01 . 1 . . . . 8 ALA HA . 10116 1 38 . 1 1 8 8 ALA HB1 H 1 1.55 0.01 . 1 . . . . 8 ALA HB . 10116 1 39 . 1 1 8 8 ALA HB2 H 1 1.55 0.01 . 1 . . . . 8 ALA HB . 10116 1 40 . 1 1 8 8 ALA HB3 H 1 1.55 0.01 . 1 . . . . 8 ALA HB . 10116 1 41 . 1 1 9 9 VAL H H 1 7.80 0.01 . 1 . . . . 9 VAL H . 10116 1 42 . 1 1 9 9 VAL HA H 1 3.77 0.01 . 1 . . . . 9 VAL HA . 10116 1 43 . 1 1 9 9 VAL HB H 1 2.27 0.01 . 1 . . . . 9 VAL HB . 10116 1 44 . 1 1 9 9 VAL HG11 H 1 1.09 0.01 . 2 . . . . 9 VAL HG1 . 10116 1 45 . 1 1 9 9 VAL HG12 H 1 1.09 0.01 . 2 . . . . 9 VAL HG1 . 10116 1 46 . 1 1 9 9 VAL HG13 H 1 1.09 0.01 . 2 . . . . 9 VAL HG1 . 10116 1 47 . 1 1 9 9 VAL HG21 H 1 0.99 0.01 . 2 . . . . 9 VAL HG2 . 10116 1 48 . 1 1 9 9 VAL HG22 H 1 0.99 0.01 . 2 . . . . 9 VAL HG2 . 10116 1 49 . 1 1 9 9 VAL HG23 H 1 0.99 0.01 . 2 . . . . 9 VAL HG2 . 10116 1 50 . 1 1 10 10 LYS H H 1 7.92 0.01 . 1 . . . . 10 LYS H . 10116 1 51 . 1 1 10 10 LYS HA H 1 3.97 0.01 . 1 . . . . 10 LYS HA . 10116 1 52 . 1 1 10 10 LYS HB2 H 1 1.98 0.01 . 2 . . . . 10 LYS HB2 . 10116 1 53 . 1 1 10 10 LYS HB3 H 1 1.61 0.01 . 2 . . . . 10 LYS HB3 . 10116 1 54 . 1 1 10 10 LYS HG2 H 1 1.42 0.01 . 2 . . . . 10 LYS HG2 . 10116 1 55 . 1 1 10 10 LYS HD2 H 1 1.71 0.01 . 2 . . . . 10 LYS HD2 . 10116 1 56 . 1 1 10 10 LYS HE2 H 1 2.97 0.01 . 2 . . . . 10 LYS HE2 . 10116 1 57 . 1 1 11 11 VAL H H 1 7.81 0.01 . 1 . . . . 11 VAL H . 10116 1 58 . 1 1 11 11 VAL HA H 1 3.84 0.01 . 1 . . . . 11 VAL HA . 10116 1 59 . 1 1 11 11 VAL HB H 1 2.18 0.01 . 1 . . . . 11 VAL HB . 10116 1 60 . 1 1 11 11 VAL HG11 H 1 1.11 0.01 . 2 . . . . 11 VAL HG1 . 10116 1 61 . 1 1 11 11 VAL HG12 H 1 1.11 0.01 . 2 . . . . 11 VAL HG1 . 10116 1 62 . 1 1 11 11 VAL HG13 H 1 1.11 0.01 . 2 . . . . 11 VAL HG1 . 10116 1 63 . 1 1 11 11 VAL HG21 H 1 1.00 0.01 . 2 . . . . 11 VAL HG2 . 10116 1 64 . 1 1 11 11 VAL HG22 H 1 1.00 0.01 . 2 . . . . 11 VAL HG2 . 10116 1 65 . 1 1 11 11 VAL HG23 H 1 1.00 0.01 . 2 . . . . 11 VAL HG2 . 10116 1 66 . 1 1 12 12 ALA H H 1 7.81 0.01 . 1 . . . . 12 ALA H . 10116 1 67 . 1 1 12 12 ALA HA H 1 4.16 0.01 . 1 . . . . 12 ALA HA . 10116 1 68 . 1 1 12 12 ALA HB1 H 1 1.55 0.01 . 1 . . . . 12 ALA HB . 10116 1 69 . 1 1 12 12 ALA HB2 H 1 1.55 0.01 . 1 . . . . 12 ALA HB . 10116 1 70 . 1 1 12 12 ALA HB3 H 1 1.55 0.01 . 1 . . . . 12 ALA HB . 10116 1 71 . 1 1 13 13 ILE H H 1 8.19 0.01 . 1 . . . . 13 ILE H . 10116 1 72 . 1 1 13 13 ILE HA H 1 3.91 0.01 . 1 . . . . 13 ILE HA . 10116 1 73 . 1 1 13 13 ILE HB H 1 1.99 0.01 . 1 . . . . 13 ILE HB . 10116 1 74 . 1 1 13 13 ILE HG12 H 1 1.75 0.01 . 2 . . . . 13 ILE HG12 . 10116 1 75 . 1 1 13 13 ILE HG13 H 1 1.20 0.01 . 2 . . . . 13 ILE HG13 . 10116 1 76 . 1 1 13 13 ILE HG21 H 1 0.94 0.01 . 1 . . . . 13 ILE HG2 . 10116 1 77 . 1 1 13 13 ILE HG22 H 1 0.94 0.01 . 1 . . . . 13 ILE HG2 . 10116 1 78 . 1 1 13 13 ILE HG23 H 1 0.94 0.01 . 1 . . . . 13 ILE HG2 . 10116 1 79 . 1 1 13 13 ILE HD11 H 1 0.85 0.01 . 1 . . . . 13 ILE HD1 . 10116 1 80 . 1 1 13 13 ILE HD12 H 1 0.85 0.01 . 1 . . . . 13 ILE HD1 . 10116 1 81 . 1 1 13 13 ILE HD13 H 1 0.85 0.01 . 1 . . . . 13 ILE HD1 . 10116 1 82 . 1 1 14 14 GLU H H 1 8.08 0.01 . 1 . . . . 14 GLU H . 10116 1 83 . 1 1 14 14 GLU HA H 1 4.11 0.01 . 1 . . . . 14 GLU HA . 10116 1 84 . 1 1 14 14 GLU HB2 H 1 2.21 0.01 . 2 . . . . 14 GLU HB2 . 10116 1 85 . 1 1 14 14 GLU HB3 H 1 2.13 0.01 . 2 . . . . 14 GLU HB3 . 10116 1 86 . 1 1 14 14 GLU HG2 H 1 2.53 0.01 . 2 . . . . 14 GLU HG2 . 10116 1 87 . 1 1 14 14 GLU HG3 H 1 2.31 0.01 . 2 . . . . 14 GLU HG3 . 10116 1 88 . 1 1 15 15 VAL H H 1 8.15 0.01 . 1 . . . . 15 VAL H . 10116 1 89 . 1 1 15 15 VAL HA H 1 4.04 0.01 . 1 . . . . 15 VAL HA . 10116 1 90 . 1 1 15 15 VAL HB H 1 2.23 0.01 . 1 . . . . 15 VAL HB . 10116 1 91 . 1 1 15 15 VAL HG11 H 1 1.07 0.01 . 2 . . . . 15 VAL HG1 . 10116 1 92 . 1 1 15 15 VAL HG12 H 1 1.07 0.01 . 2 . . . . 15 VAL HG1 . 10116 1 93 . 1 1 15 15 VAL HG13 H 1 1.07 0.01 . 2 . . . . 15 VAL HG1 . 10116 1 94 . 1 1 15 15 VAL HG21 H 1 1.00 0.01 . 2 . . . . 15 VAL HG2 . 10116 1 95 . 1 1 15 15 VAL HG22 H 1 1.00 0.01 . 2 . . . . 15 VAL HG2 . 10116 1 96 . 1 1 15 15 VAL HG23 H 1 1.00 0.01 . 2 . . . . 15 VAL HG2 . 10116 1 97 . 1 1 16 16 ALA H H 1 7.93 0.01 . 1 . . . . 16 ALA H . 10116 1 98 . 1 1 16 16 ALA HA H 1 4.35 0.01 . 1 . . . . 16 ALA HA . 10116 1 99 . 1 1 16 16 ALA HB1 H 1 1.53 0.01 . 1 . . . . 16 ALA HB . 10116 1 100 . 1 1 16 16 ALA HB2 H 1 1.53 0.01 . 1 . . . . 16 ALA HB . 10116 1 101 . 1 1 16 16 ALA HB3 H 1 1.53 0.01 . 1 . . . . 16 ALA HB . 10116 1 102 . 1 1 17 17 LEU H H 1 7.90 0.01 . 1 . . . . 17 LEU H . 10116 1 103 . 1 1 17 17 LEU HA H 1 4.39 0.01 . 1 . . . . 17 LEU HA . 10116 1 104 . 1 1 17 17 LEU HB2 H 1 1.80 0.01 . 2 . . . . 17 LEU HB2 . 10116 1 105 . 1 1 17 17 LEU HB3 H 1 1.68 0.01 . 2 . . . . 17 LEU HB3 . 10116 1 106 . 1 1 17 17 LEU HG H 1 1.85 0.01 . 1 . . . . 17 LEU HG . 10116 1 107 . 1 1 17 17 LEU HD11 H 1 0.96 0.01 . 2 . . . . 17 LEU HD1 . 10116 1 108 . 1 1 17 17 LEU HD12 H 1 0.96 0.01 . 2 . . . . 17 LEU HD1 . 10116 1 109 . 1 1 17 17 LEU HD13 H 1 0.96 0.01 . 2 . . . . 17 LEU HD1 . 10116 1 110 . 1 1 17 17 LEU HD21 H 1 0.90 0.01 . 2 . . . . 17 LEU HD2 . 10116 1 111 . 1 1 17 17 LEU HD22 H 1 0.90 0.01 . 2 . . . . 17 LEU HD2 . 10116 1 112 . 1 1 17 17 LEU HD23 H 1 0.90 0.01 . 2 . . . . 17 LEU HD2 . 10116 1 113 . 1 1 18 18 GLU H H 1 7.63 0.01 . 1 . . . . 18 GLU H . 10116 1 114 . 1 1 18 18 GLU HA H 1 4.13 0.01 . 1 . . . . 18 GLU HA . 10116 1 115 . 1 1 18 18 GLU HB2 H 1 2.11 0.01 . 2 . . . . 18 GLU HB2 . 10116 1 116 . 1 1 18 18 GLU HB3 H 1 2.02 0.01 . 2 . . . . 18 GLU HB3 . 10116 1 117 . 1 1 18 18 GLU HG2 H 1 2.33 0.01 . 2 . . . . 18 GLU HG2 . 10116 1 stop_ save_