################################### # 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_mutant_H6-peptide_30%TFE_pH7.0_25C _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode mutant_H6-peptide_30%TFE_pH7.0_25C _Assigned_chem_shift_list.Entry_ID 10117 _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 10117 1 2 HOHAHA 1 $sample_1 isotropic 10117 1 3 DQF-COSY 1 $sample_1 isotropic 10117 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 4.57 0.01 . 1 . . . . 2 TYR HA . 10117 1 2 . 1 1 2 2 TYR HB2 H 1 3.15 0.01 . 2 . . . . 2 TYR HB2 . 10117 1 3 . 1 1 2 2 TYR HB3 H 1 3.07 0.01 . 2 . . . . 2 TYR HB3 . 10117 1 4 . 1 1 2 2 TYR HD1 H 1 7.17 0.01 . 3 . . . . 2 TYR HD1 . 10117 1 5 . 1 1 2 2 TYR HE1 H 1 6.88 0.01 . 3 . . . . 2 TYR HE1 . 10117 1 6 . 1 1 3 3 GLU H H 1 8.86 0.01 . 1 . . . . 3 GLU H . 10117 1 7 . 1 1 3 3 GLU HA H 1 4.12 0.01 . 1 . . . . 3 GLU HA . 10117 1 8 . 1 1 3 3 GLU HB2 H 1 2.04 0.01 . 2 . . . . 3 GLU HB2 . 10117 1 9 . 1 1 3 3 GLU HB3 H 1 2.01 0.01 . 2 . . . . 3 GLU HB3 . 10117 1 10 . 1 1 3 3 GLU HG2 H 1 2.37 0.01 . 2 . . . . 3 GLU HG2 . 10117 1 11 . 1 1 3 3 GLU HG3 H 1 2.28 0.01 . 2 . . . . 3 GLU HG3 . 10117 1 12 . 1 1 4 4 MET H H 1 8.04 0.01 . 1 . . . . 4 MET H . 10117 1 13 . 1 1 4 4 MET HA H 1 4.38 0.01 . 1 . . . . 4 MET HA . 10117 1 14 . 1 1 4 4 MET HB2 H 1 2.16 0.01 . 2 . . . . 4 MET HB2 . 10117 1 15 . 1 1 4 4 MET HB3 H 1 2.10 0.01 . 2 . . . . 4 MET HB3 . 10117 1 16 . 1 1 4 4 MET HG2 H 1 2.65 0.01 . 2 . . . . 4 MET HG2 . 10117 1 17 . 1 1 4 4 MET HG3 H 1 2.59 0.01 . 2 . . . . 4 MET HG3 . 10117 1 18 . 1 1 5 5 GLU H H 1 8.35 0.01 . 1 . . . . 5 GLU H . 10117 1 19 . 1 1 5 5 GLU HA H 1 4.22 0.01 . 1 . . . . 5 GLU HA . 10117 1 20 . 1 1 5 5 GLU HB2 H 1 2.11 0.01 . 2 . . . . 5 GLU HB2 . 10117 1 21 . 1 1 5 5 GLU HG2 H 1 2.35 0.01 . 2 . . . . 5 GLU HG2 . 10117 1 22 . 1 1 6 6 LEU H H 1 8.00 0.01 . 1 . . . . 6 LEU H . 10117 1 23 . 1 1 6 6 LEU HA H 1 4.27 0.01 . 1 . . . . 6 LEU HA . 10117 1 24 . 1 1 6 6 LEU HB2 H 1 1.74 0.01 . 2 . . . . 6 LEU HB2 . 10117 1 25 . 1 1 6 6 LEU HB3 H 1 1.62 0.01 . 2 . . . . 6 LEU HB3 . 10117 1 26 . 1 1 6 6 LEU HG H 1 1.68 0.01 . 1 . . . . 6 LEU HG . 10117 1 27 . 1 1 6 6 LEU HD11 H 1 0.93 0.01 . 2 . . . . 6 LEU HD1 . 10117 1 28 . 1 1 6 6 LEU HD12 H 1 0.93 0.01 . 2 . . . . 6 LEU HD1 . 10117 1 29 . 1 1 6 6 LEU HD13 H 1 0.93 0.01 . 2 . . . . 6 LEU HD1 . 10117 1 30 . 1 1 6 6 LEU HD21 H 1 0.90 0.01 . 2 . . . . 6 LEU HD2 . 10117 1 31 . 1 1 6 6 LEU HD22 H 1 0.90 0.01 . 2 . . . . 6 LEU HD2 . 10117 1 32 . 1 1 6 6 LEU HD23 H 1 0.90 0.01 . 2 . . . . 6 LEU HD2 . 10117 1 33 . 1 1 7 7 GLU H H 1 8.04 0.01 . 1 . . . . 7 GLU H . 10117 1 34 . 1 1 7 7 GLU HA H 1 4.19 0.01 . 1 . . . . 7 GLU HA . 10117 1 35 . 1 1 7 7 GLU HB2 H 1 2.14 0.01 . 2 . . . . 7 GLU HB2 . 10117 1 36 . 1 1 7 7 GLU HB3 H 1 2.07 0.01 . 2 . . . . 7 GLU HB3 . 10117 1 37 . 1 1 8 8 ALA H H 1 7.94 0.01 . 1 . . . . 8 ALA H . 10117 1 38 . 1 1 8 8 ALA HA H 1 4.29 0.01 . 1 . . . . 8 ALA HA . 10117 1 39 . 1 1 8 8 ALA HB1 H 1 1.49 0.01 . 1 . . . . 8 ALA HB . 10117 1 40 . 1 1 8 8 ALA HB2 H 1 1.49 0.01 . 1 . . . . 8 ALA HB . 10117 1 41 . 1 1 8 8 ALA HB3 H 1 1.49 0.01 . 1 . . . . 8 ALA HB . 10117 1 42 . 1 1 9 9 VAL H H 1 7.68 0.01 . 1 . . . . 9 VAL H . 10117 1 43 . 1 1 9 9 VAL HA H 1 4.11 0.01 . 1 . . . . 9 VAL HA . 10117 1 44 . 1 1 9 9 VAL HB H 1 2.21 0.01 . 1 . . . . 9 VAL HB . 10117 1 45 . 1 1 9 9 VAL HG11 H 1 1.03 0.01 . 2 . . . . 9 VAL HG1 . 10117 1 46 . 1 1 9 9 VAL HG12 H 1 1.03 0.01 . 2 . . . . 9 VAL HG1 . 10117 1 47 . 1 1 9 9 VAL HG13 H 1 1.03 0.01 . 2 . . . . 9 VAL HG1 . 10117 1 48 . 1 1 9 9 VAL HG21 H 1 0.98 0.01 . 2 . . . . 9 VAL HG2 . 10117 1 49 . 1 1 9 9 VAL HG22 H 1 0.98 0.01 . 2 . . . . 9 VAL HG2 . 10117 1 50 . 1 1 9 9 VAL HG23 H 1 0.98 0.01 . 2 . . . . 9 VAL HG2 . 10117 1 51 . 1 1 10 10 LYS H H 1 7.98 0.01 . 1 . . . . 10 LYS H . 10117 1 52 . 1 1 10 10 LYS HA H 1 4.40 0.01 . 1 . . . . 10 LYS HA . 10117 1 53 . 1 1 10 10 LYS HB2 H 1 1.87 0.01 . 2 . . . . 10 LYS HB2 . 10117 1 54 . 1 1 10 10 LYS HB3 H 1 1.83 0.01 . 2 . . . . 10 LYS HB3 . 10117 1 55 . 1 1 10 10 LYS HG2 H 1 1.51 0.01 . 2 . . . . 10 LYS HG2 . 10117 1 56 . 1 1 10 10 LYS HG3 H 1 1.42 0.01 . 2 . . . . 10 LYS HG3 . 10117 1 57 . 1 1 10 10 LYS HD2 H 1 1.72 0.01 . 2 . . . . 10 LYS HD2 . 10117 1 58 . 1 1 10 10 LYS HE2 H 1 3.02 0.01 . 2 . . . . 10 LYS HE2 . 10117 1 59 . 1 1 11 11 VAL H H 1 7.88 0.01 . 1 . . . . 11 VAL H . 10117 1 60 . 1 1 11 11 VAL HA H 1 4.42 0.01 . 1 . . . . 11 VAL HA . 10117 1 61 . 1 1 11 11 VAL HB H 1 2.13 0.01 . 1 . . . . 11 VAL HB . 10117 1 62 . 1 1 11 11 VAL HG11 H 1 1.01 0.01 . 2 . . . . 11 VAL HG1 . 10117 1 63 . 1 1 11 11 VAL HG12 H 1 1.01 0.01 . 2 . . . . 11 VAL HG1 . 10117 1 64 . 1 1 11 11 VAL HG13 H 1 1.01 0.01 . 2 . . . . 11 VAL HG1 . 10117 1 65 . 1 1 11 11 VAL HG21 H 1 1.00 0.01 . 2 . . . . 11 VAL HG2 . 10117 1 66 . 1 1 11 11 VAL HG22 H 1 1.00 0.01 . 2 . . . . 11 VAL HG2 . 10117 1 67 . 1 1 11 11 VAL HG23 H 1 1.00 0.01 . 2 . . . . 11 VAL HG2 . 10117 1 68 . 1 1 12 12 PRO HA H 1 4.52 0.01 . 1 . . . . 12 PRO HA . 10117 1 69 . 1 1 12 12 PRO HB2 H 1 2.32 0.01 . 2 . . . . 12 PRO HB2 . 10117 1 70 . 1 1 12 12 PRO HB3 H 1 2.04 0.01 . 2 . . . . 12 PRO HB3 . 10117 1 71 . 1 1 12 12 PRO HG2 H 1 2.10 0.01 . 2 . . . . 12 PRO HG2 . 10117 1 72 . 1 1 12 12 PRO HD2 H 1 3.90 0.01 . 2 . . . . 12 PRO HD2 . 10117 1 73 . 1 1 12 12 PRO HD3 H 1 3.67 0.01 . 2 . . . . 12 PRO HD3 . 10117 1 74 . 1 1 13 13 ILE H H 1 7.91 0.01 . 1 . . . . 13 ILE H . 10117 1 75 . 1 1 13 13 ILE HA H 1 4.15 0.01 . 1 . . . . 13 ILE HA . 10117 1 76 . 1 1 13 13 ILE HB H 1 1.90 0.01 . 1 . . . . 13 ILE HB . 10117 1 77 . 1 1 13 13 ILE HG12 H 1 1.54 0.01 . 2 . . . . 13 ILE HG12 . 10117 1 78 . 1 1 13 13 ILE HG13 H 1 1.24 0.01 . 2 . . . . 13 ILE HG13 . 10117 1 79 . 1 1 13 13 ILE HG21 H 1 1.45 0.01 . 1 . . . . 13 ILE HG2 . 10117 1 80 . 1 1 13 13 ILE HG22 H 1 1.45 0.01 . 1 . . . . 13 ILE HG2 . 10117 1 81 . 1 1 13 13 ILE HG23 H 1 1.45 0.01 . 1 . . . . 13 ILE HG2 . 10117 1 82 . 1 1 13 13 ILE HD11 H 1 0.93 0.01 . 1 . . . . 13 ILE HD1 . 10117 1 83 . 1 1 13 13 ILE HD12 H 1 0.93 0.01 . 1 . . . . 13 ILE HD1 . 10117 1 84 . 1 1 13 13 ILE HD13 H 1 0.93 0.01 . 1 . . . . 13 ILE HD1 . 10117 1 85 . 1 1 14 14 GLU H H 1 8.64 0.01 . 1 . . . . 14 GLU H . 10117 1 86 . 1 1 14 14 GLU HA H 1 4.27 0.01 . 1 . . . . 14 GLU HA . 10117 1 87 . 1 1 14 14 GLU HB2 H 1 2.07 0.01 . 2 . . . . 14 GLU HB2 . 10117 1 88 . 1 1 14 14 GLU HB3 H 1 2.01 0.01 . 2 . . . . 14 GLU HB3 . 10117 1 89 . 1 1 14 14 GLU HG2 H 1 2.21 0.01 . 2 . . . . 14 GLU HG2 . 10117 1 90 . 1 1 15 15 VAL H H 1 7.83 0.01 . 1 . . . . 15 VAL H . 10117 1 91 . 1 1 15 15 VAL HA H 1 4.13 0.01 . 1 . . . . 15 VAL HA . 10117 1 92 . 1 1 15 15 VAL HB H 1 2.14 0.01 . 1 . . . . 15 VAL HB . 10117 1 93 . 1 1 15 15 VAL HG11 H 1 0.98 0.01 . 2 . . . . 15 VAL HG1 . 10117 1 94 . 1 1 15 15 VAL HG12 H 1 0.98 0.01 . 2 . . . . 15 VAL HG1 . 10117 1 95 . 1 1 15 15 VAL HG13 H 1 0.98 0.01 . 2 . . . . 15 VAL HG1 . 10117 1 96 . 1 1 15 15 VAL HG21 H 1 0.96 0.01 . 2 . . . . 15 VAL HG2 . 10117 1 97 . 1 1 15 15 VAL HG22 H 1 0.96 0.01 . 2 . . . . 15 VAL HG2 . 10117 1 98 . 1 1 15 15 VAL HG23 H 1 0.96 0.01 . 2 . . . . 15 VAL HG2 . 10117 1 99 . 1 1 16 16 ALA H H 1 8.07 0.01 . 1 . . . . 16 ALA H . 10117 1 100 . 1 1 16 16 ALA HA H 1 4.40 0.01 . 1 . . . . 16 ALA HA . 10117 1 101 . 1 1 16 16 ALA HB1 H 1 1.44 0.01 . 1 . . . . 16 ALA HB . 10117 1 102 . 1 1 16 16 ALA HB2 H 1 1.44 0.01 . 1 . . . . 16 ALA HB . 10117 1 103 . 1 1 16 16 ALA HB3 H 1 1.44 0.01 . 1 . . . . 16 ALA HB . 10117 1 104 . 1 1 17 17 LEU H H 1 8.02 0.01 . 1 . . . . 17 LEU H . 10117 1 105 . 1 1 17 17 LEU HA H 1 4.41 0.01 . 1 . . . . 17 LEU HA . 10117 1 106 . 1 1 17 17 LEU HB2 H 1 1.73 0.01 . 2 . . . . 17 LEU HB2 . 10117 1 107 . 1 1 17 17 LEU HG H 1 1.73 0.01 . 1 . . . . 17 LEU HG . 10117 1 108 . 1 1 17 17 LEU HD11 H 1 0.96 0.01 . 2 . . . . 17 LEU HD1 . 10117 1 109 . 1 1 17 17 LEU HD12 H 1 0.96 0.01 . 2 . . . . 17 LEU HD1 . 10117 1 110 . 1 1 17 17 LEU HD13 H 1 0.96 0.01 . 2 . . . . 17 LEU HD1 . 10117 1 111 . 1 1 17 17 LEU HD21 H 1 0.90 0.01 . 2 . . . . 17 LEU HD2 . 10117 1 112 . 1 1 17 17 LEU HD22 H 1 0.90 0.01 . 2 . . . . 17 LEU HD2 . 10117 1 113 . 1 1 17 17 LEU HD23 H 1 0.90 0.01 . 2 . . . . 17 LEU HD2 . 10117 1 114 . 1 1 18 18 GLU H H 1 7.67 0.01 . 1 . . . . 18 GLU H . 10117 1 115 . 1 1 18 18 GLU HA H 1 4.17 0.01 . 1 . . . . 18 GLU HA . 10117 1 116 . 1 1 18 18 GLU HB2 H 1 2.26 0.01 . 2 . . . . 18 GLU HB2 . 10117 1 117 . 1 1 18 18 GLU HB3 H 1 1.97 0.01 . 2 . . . . 18 GLU HB3 . 10117 1 stop_ save_