################################### # 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 52581 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assigned chemical shifts for HBpep GY23 at pH 3.5' _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' . . . 52581 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 . . 52581 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 2 2 HIS H H 1 8.793 0.020 . 1 . . . . . 2 HIS H . 52581 1 2 . 1 . 1 2 2 HIS HA H 1 4.783 0.020 . 1 . . . . . 2 HIS HA . 52581 1 3 . 1 . 1 2 2 HIS HB2 H 1 3.288 0.020 . 2 . . . . . 2 HIS HB2 . 52581 1 4 . 1 . 1 2 2 HIS HB3 H 1 3.172 0.020 . 2 . . . . . 2 HIS HB3 . 52581 1 5 . 1 . 1 2 2 HIS HD2 H 1 7.299 0.020 . 1 . . . . . 2 HIS HD2 . 52581 1 6 . 1 . 1 3 3 GLY H H 1 8.549 0.020 . 1 . . . . . 3 GLY H . 52581 1 7 . 1 . 1 3 3 GLY HA2 H 1 3.885 0.020 . 1 . . . . . 3 GLY HA2 . 52581 1 8 . 1 . 1 3 3 GLY HA3 H 1 3.885 0.020 . 1 . . . . . 3 GLY HA3 . 52581 1 9 . 1 . 1 4 4 LEU H H 1 8.229 0.020 . 1 . . . . . 4 LEU H . 52581 1 10 . 1 . 1 4 4 LEU HA H 1 4.235 0.020 . 1 . . . . . 4 LEU HA . 52581 1 11 . 1 . 1 4 4 LEU HB2 H 1 1.426 0.020 . 1 . . . . . 4 LEU HB2 . 52581 1 12 . 1 . 1 4 4 LEU HB3 H 1 1.426 0.020 . 1 . . . . . 4 LEU HB3 . 52581 1 13 . 1 . 1 4 4 LEU HG H 1 1.336 0.020 . 1 . . . . . 4 LEU HG . 52581 1 14 . 1 . 1 4 4 LEU HD11 H 1 0.846 0.020 . 2 . . . . . 4 LEU HD1 . 52581 1 15 . 1 . 1 4 4 LEU HD12 H 1 0.846 0.020 . 2 . . . . . 4 LEU HD1 . 52581 1 16 . 1 . 1 4 4 LEU HD13 H 1 0.846 0.020 . 2 . . . . . 4 LEU HD1 . 52581 1 17 . 1 . 1 4 4 LEU HD21 H 1 0.796 0.020 . 2 . . . . . 4 LEU HD2 . 52581 1 18 . 1 . 1 4 4 LEU HD22 H 1 0.796 0.020 . 2 . . . . . 4 LEU HD2 . 52581 1 19 . 1 . 1 4 4 LEU HD23 H 1 0.796 0.020 . 2 . . . . . 4 LEU HD2 . 52581 1 20 . 1 . 1 5 5 TYR H H 1 8.260 0.020 . 1 . . . . . 5 TYR H . 52581 1 21 . 1 . 1 5 5 TYR HA H 1 4.544 0.020 . 1 . . . . . 5 TYR HA . 52581 1 22 . 1 . 1 5 5 TYR HB2 H 1 3.039 0.020 . 2 . . . . . 5 TYR HB2 . 52581 1 23 . 1 . 1 5 5 TYR HB3 H 1 2.890 0.020 . 2 . . . . . 5 TYR HB3 . 52581 1 24 . 1 . 1 5 5 TYR HD1 H 1 7.043 0.020 . 3 . . . . . 5 TYR HD1 . 52581 1 25 . 1 . 1 5 5 TYR HD2 H 1 7.033 0.020 . 3 . . . . . 5 TYR HD2 . 52581 1 26 . 1 . 1 5 5 TYR HE1 H 1 6.769 0.020 . 1 . . . . . 5 TYR HE1 . 52581 1 27 . 1 . 1 5 5 TYR HE2 H 1 6.769 0.020 . 1 . . . . . 5 TYR HE2 . 52581 1 28 . 1 . 1 6 6 GLY H H 1 8.262 0.020 . 1 . . . . . 6 GLY H . 52581 1 29 . 1 . 1 6 6 GLY HA2 H 1 3.867 0.020 . 1 . . . . . 6 GLY HA2 . 52581 1 30 . 1 . 1 6 6 GLY HA3 H 1 3.867 0.020 . 1 . . . . . 6 GLY HA3 . 52581 1 31 . 1 . 1 7 7 ALA H H 1 8.180 0.020 . 1 . . . . . 7 ALA H . 52581 1 32 . 1 . 1 7 7 ALA HA H 1 4.265 0.020 . 1 . . . . . 7 ALA HA . 52581 1 33 . 1 . 1 7 7 ALA HB1 H 1 1.357 0.020 . 1 . . . . . 7 ALA HB . 52581 1 34 . 1 . 1 7 7 ALA HB2 H 1 1.357 0.020 . 1 . . . . . 7 ALA HB . 52581 1 35 . 1 . 1 7 7 ALA HB3 H 1 1.357 0.020 . 1 . . . . . 7 ALA HB . 52581 1 36 . 1 . 1 8 8 GLY H H 1 8.370 0.020 . 1 . . . . . 8 GLY H . 52581 1 37 . 1 . 1 8 8 GLY HA2 H 1 3.836 0.020 . 1 . . . . . 8 GLY HA2 . 52581 1 38 . 1 . 1 8 8 GLY HA3 H 1 3.836 0.020 . 1 . . . . . 8 GLY HA3 . 52581 1 39 . 1 . 1 9 9 PHE H H 1 8.041 0.020 . 1 . . . . . 9 PHE H . 52581 1 40 . 1 . 1 9 9 PHE HA H 1 4.544 0.020 . 1 . . . . . 9 PHE HA . 52581 1 41 . 1 . 1 9 9 PHE HB2 H 1 3.079 0.020 . 2 . . . . . 9 PHE HB2 . 52581 1 42 . 1 . 1 9 9 PHE HB3 H 1 2.980 0.020 . 2 . . . . . 9 PHE HB3 . 52581 1 43 . 1 . 1 9 9 PHE HD1 H 1 7.184 0.020 . 1 . . . . . 9 PHE HD1 . 52581 1 44 . 1 . 1 9 9 PHE HD2 H 1 7.184 0.020 . 1 . . . . . 9 PHE HD2 . 52581 1 45 . 1 . 1 9 9 PHE HE1 H 1 7.274 0.020 . 1 . . . . . 9 PHE HE1 . 52581 1 46 . 1 . 1 9 9 PHE HE2 H 1 7.274 0.020 . 1 . . . . . 9 PHE HE2 . 52581 1 47 . 1 . 1 10 10 ALA H H 1 8.290 0.020 . 1 . . . . . 10 ALA H . 52581 1 48 . 1 . 1 10 10 ALA HA H 1 4.244 0.020 . 1 . . . . . 10 ALA HA . 52581 1 49 . 1 . 1 10 10 ALA HB1 H 1 1.295 0.020 . 1 . . . . . 10 ALA HB . 52581 1 50 . 1 . 1 10 10 ALA HB2 H 1 1.295 0.020 . 1 . . . . . 10 ALA HB . 52581 1 51 . 1 . 1 10 10 ALA HB3 H 1 1.295 0.020 . 1 . . . . . 10 ALA HB . 52581 1 52 . 1 . 1 11 11 GLY H H 1 7.851 0.020 . 1 . . . . . 11 GLY H . 52581 1 53 . 1 . 1 11 11 GLY HA2 H 1 3.817 0.020 . 1 . . . . . 11 GLY HA2 . 52581 1 54 . 1 . 1 11 11 GLY HA3 H 1 3.817 0.020 . 1 . . . . . 11 GLY HA3 . 52581 1 55 . 1 . 1 12 12 HIS H H 1 8.349 0.020 . 1 . . . . . 12 HIS H . 52581 1 56 . 1 . 1 12 12 HIS HA H 1 4.703 0.020 . 1 . . . . . 12 HIS HA . 52581 1 57 . 1 . 1 12 12 HIS HB2 H 1 3.288 0.020 . 2 . . . . . 12 HIS HB2 . 52581 1 58 . 1 . 1 12 12 HIS HB3 H 1 3.119 0.020 . 2 . . . . . 12 HIS HB3 . 52581 1 59 . 1 . 1 12 12 HIS HD2 H 1 7.253 0.020 . 1 . . . . . 12 HIS HD2 . 52581 1 60 . 1 . 1 13 13 GLY H H 1 8.479 0.020 . 1 . . . . . 13 GLY H . 52581 1 61 . 1 . 1 13 13 GLY HA2 H 1 3.916 0.020 . 1 . . . . . 13 GLY HA2 . 52581 1 62 . 1 . 1 13 13 GLY HA3 H 1 3.916 0.020 . 1 . . . . . 13 GLY HA3 . 52581 1 63 . 1 . 1 14 14 LEU H H 1 8.170 0.020 . 1 . . . . . 14 LEU H . 52581 1 64 . 1 . 1 14 14 LEU HA H 1 4.275 0.020 . 1 . . . . . 14 LEU HA . 52581 1 65 . 1 . 1 14 14 LEU HB2 H 1 1.526 0.020 . 1 . . . . . 14 LEU HB2 . 52581 1 66 . 1 . 1 14 14 LEU HB3 H 1 1.526 0.020 . 1 . . . . . 14 LEU HB3 . 52581 1 67 . 1 . 1 14 14 LEU HG H 1 1.446 0.020 . 1 . . . . . 14 LEU HG . 52581 1 68 . 1 . 1 14 14 LEU HD11 H 1 0.846 0.020 . 2 . . . . . 14 LEU HD1 . 52581 1 69 . 1 . 1 14 14 LEU HD12 H 1 0.846 0.020 . 2 . . . . . 14 LEU HD1 . 52581 1 70 . 1 . 1 14 14 LEU HD13 H 1 0.846 0.020 . 2 . . . . . 14 LEU HD1 . 52581 1 71 . 1 . 1 14 14 LEU HD21 H 1 0.809 0.020 . 2 . . . . . 14 LEU HD2 . 52581 1 72 . 1 . 1 14 14 LEU HD22 H 1 0.809 0.020 . 2 . . . . . 14 LEU HD2 . 52581 1 73 . 1 . 1 14 14 LEU HD23 H 1 0.809 0.020 . 2 . . . . . 14 LEU HD2 . 52581 1 74 . 1 . 1 15 15 HIS H H 1 8.579 0.020 . 1 . . . . . 15 HIS H . 52581 1 75 . 1 . 1 15 15 HIS HA H 1 4.683 0.020 . 1 . . . . . 15 HIS HA . 52581 1 76 . 1 . 1 15 15 HIS HB2 H 1 3.248 0.020 . 2 . . . . . 15 HIS HB2 . 52581 1 77 . 1 . 1 15 15 HIS HB3 H 1 3.108 0.020 . 2 . . . . . 15 HIS HB3 . 52581 1 78 . 1 . 1 15 15 HIS HD2 H 1 7.244 0.020 . 1 . . . . . 15 HIS HD2 . 52581 1 79 . 1 . 1 16 16 GLY H H 1 8.279 0.020 . 1 . . . . . 16 GLY H . 52581 1 80 . 1 . 1 16 16 GLY HA2 H 1 3.857 0.020 . 1 . . . . . 16 GLY HA2 . 52581 1 81 . 1 . 1 16 16 GLY HA3 H 1 3.857 0.020 . 1 . . . . . 16 GLY HA3 . 52581 1 82 . 1 . 1 17 17 PHE H H 1 8.180 0.020 . 1 . . . . . 17 PHE H . 52581 1 83 . 1 . 1 17 17 PHE HA H 1 4.584 0.020 . 1 . . . . . 17 PHE HA . 52581 1 84 . 1 . 1 17 17 PHE HB2 H 1 3.080 0.020 . 2 . . . . . 17 PHE HB2 . 52581 1 85 . 1 . 1 17 17 PHE HB3 H 1 2.979 0.020 . 2 . . . . . 17 PHE HB3 . 52581 1 86 . 1 . 1 17 17 PHE HD1 H 1 7.214 0.020 . 1 . . . . . 17 PHE HD1 . 52581 1 87 . 1 . 1 17 17 PHE HD2 H 1 7.214 0.020 . 1 . . . . . 17 PHE HD2 . 52581 1 88 . 1 . 1 17 17 PHE HE1 H 1 7.293 0.020 . 1 . . . . . 17 PHE HE1 . 52581 1 89 . 1 . 1 17 17 PHE HE2 H 1 7.293 0.020 . 1 . . . . . 17 PHE HE2 . 52581 1 90 . 1 . 1 18 18 ALA H H 1 8.380 0.020 . 1 . . . . . 18 ALA H . 52581 1 91 . 1 . 1 18 18 ALA HA H 1 4.266 0.020 . 1 . . . . . 18 ALA HA . 52581 1 92 . 1 . 1 18 18 ALA HB1 H 1 1.306 0.020 . 1 . . . . . 18 ALA HB . 52581 1 93 . 1 . 1 18 18 ALA HB2 H 1 1.306 0.020 . 1 . . . . . 18 ALA HB . 52581 1 94 . 1 . 1 18 18 ALA HB3 H 1 1.306 0.020 . 1 . . . . . 18 ALA HB . 52581 1 95 . 1 . 1 19 19 GLY H H 1 7.871 0.020 . 1 . . . . . 19 GLY H . 52581 1 96 . 1 . 1 19 19 GLY HA2 H 1 3.847 0.020 . 1 . . . . . 19 GLY HA2 . 52581 1 97 . 1 . 1 19 19 GLY HA3 H 1 3.847 0.020 . 1 . . . . . 19 GLY HA3 . 52581 1 98 . 1 . 1 20 20 HIS H H 1 8.360 0.020 . 1 . . . . . 20 HIS H . 52581 1 99 . 1 . 1 20 20 HIS HA H 1 4.693 0.020 . 1 . . . . . 20 HIS HA . 52581 1 100 . 1 . 1 20 20 HIS HB2 H 1 3.288 0.020 . 2 . . . . . 20 HIS HB2 . 52581 1 101 . 1 . 1 20 20 HIS HB3 H 1 3.130 0.020 . 2 . . . . . 20 HIS HB3 . 52581 1 102 . 1 . 1 20 20 HIS HD2 H 1 7.260 0.020 . 1 . . . . . 20 HIS HD2 . 52581 1 103 . 1 . 1 21 21 GLY H H 1 8.469 0.020 . 1 . . . . . 21 GLY H . 52581 1 104 . 1 . 1 21 21 GLY HA2 H 1 3.907 0.020 . 1 . . . . . 21 GLY HA2 . 52581 1 105 . 1 . 1 21 21 GLY HA3 H 1 3.907 0.020 . 1 . . . . . 21 GLY HA3 . 52581 1 106 . 1 . 1 22 22 LEU H H 1 8.091 0.020 . 1 . . . . . 22 LEU H . 52581 1 107 . 1 . 1 22 22 LEU HA H 1 4.265 0.020 . 1 . . . . . 22 LEU HA . 52581 1 108 . 1 . 1 22 22 LEU HB2 H 1 1.443 0.020 . 1 . . . . . 22 LEU HB2 . 52581 1 109 . 1 . 1 22 22 LEU HB3 H 1 1.443 0.020 . 1 . . . . . 22 LEU HB3 . 52581 1 110 . 1 . 1 22 22 LEU HG H 1 1.400 0.020 . 1 . . . . . 22 LEU HG . 52581 1 111 . 1 . 1 22 22 LEU HD11 H 1 0.852 0.020 . 2 . . . . . 22 LEU HD1 . 52581 1 112 . 1 . 1 22 22 LEU HD12 H 1 0.852 0.020 . 2 . . . . . 22 LEU HD1 . 52581 1 113 . 1 . 1 22 22 LEU HD13 H 1 0.852 0.020 . 2 . . . . . 22 LEU HD1 . 52581 1 114 . 1 . 1 22 22 LEU HD21 H 1 0.794 0.020 . 2 . . . . . 22 LEU HD2 . 52581 1 115 . 1 . 1 22 22 LEU HD22 H 1 0.794 0.020 . 2 . . . . . 22 LEU HD2 . 52581 1 116 . 1 . 1 22 22 LEU HD23 H 1 0.794 0.020 . 2 . . . . . 22 LEU HD2 . 52581 1 117 . 1 . 1 23 23 TYR H H 1 7.861 0.020 . 1 . . . . . 23 TYR H . 52581 1 118 . 1 . 1 23 23 TYR HA H 1 4.465 0.020 . 1 . . . . . 23 TYR HA . 52581 1 119 . 1 . 1 23 23 TYR HB2 H 1 2.868 0.020 . 2 . . . . . 23 TYR HB2 . 52581 1 120 . 1 . 1 23 23 TYR HB3 H 1 3.087 0.020 . 2 . . . . . 23 TYR HB3 . 52581 1 121 . 1 . 1 23 23 TYR HD1 H 1 7.065 0.020 . 3 . . . . . 23 TYR HD1 . 52581 1 122 . 1 . 1 23 23 TYR HD2 H 1 7.055 0.020 . 3 . . . . . 23 TYR HD2 . 52581 1 123 . 1 . 1 23 23 TYR HE1 H 1 6.766 0.020 . 1 . . . . . 23 TYR HE1 . 52581 1 124 . 1 . 1 23 23 TYR HE2 H 1 6.766 0.020 . 1 . . . . . 23 TYR HE2 . 52581 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52581 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Assigned chemical shifts for HBpep GY23 at pH 4.5' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 2 '2D 1H-1H NOESY' . . . 52581 2 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 . . 52581 2 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 2 2 HIS H H 1 8.795 0.020 . 1 . . . . . 2 HIS H . 52581 2 2 . 1 . 1 2 2 HIS HA H 1 4.800 0.020 . 1 . . . . . 2 HIS HA . 52581 2 3 . 1 . 1 3 3 GLY H H 1 8.546 0.020 . 1 . . . . . 3 GLY H . 52581 2 4 . 1 . 1 3 3 GLY HA2 H 1 3.913 0.020 . 1 . . . . . 3 GLY HA2 . 52581 2 5 . 1 . 1 3 3 GLY HA3 H 1 3.913 0.020 . 1 . . . . . 3 GLY HA3 . 52581 2 6 . 1 . 1 4 4 LEU H H 1 8.218 0.020 . 1 . . . . . 4 LEU H . 52581 2 7 . 1 . 1 4 4 LEU HA H 1 4.229 0.020 . 1 . . . . . 4 LEU HA . 52581 2 8 . 1 . 1 4 4 LEU HB2 H 1 1.423 0.020 . 1 . . . . . 4 LEU HB2 . 52581 2 9 . 1 . 1 4 4 LEU HB3 H 1 1.423 0.020 . 1 . . . . . 4 LEU HB3 . 52581 2 10 . 1 . 1 4 4 LEU HG H 1 1.323 0.020 . 1 . . . . . 4 LEU HG . 52581 2 11 . 1 . 1 4 4 LEU HD11 H 1 0.838 0.020 . 1 . . . . . 4 LEU HD1 . 52581 2 12 . 1 . 1 4 4 LEU HD12 H 1 0.838 0.020 . 1 . . . . . 4 LEU HD1 . 52581 2 13 . 1 . 1 4 4 LEU HD13 H 1 0.838 0.020 . 1 . . . . . 4 LEU HD1 . 52581 2 14 . 1 . 1 4 4 LEU HD21 H 1 0.838 0.020 . 1 . . . . . 4 LEU HD2 . 52581 2 15 . 1 . 1 4 4 LEU HD22 H 1 0.838 0.020 . 1 . . . . . 4 LEU HD2 . 52581 2 16 . 1 . 1 4 4 LEU HD23 H 1 0.838 0.020 . 1 . . . . . 4 LEU HD2 . 52581 2 17 . 1 . 1 5 5 TYR H H 1 8.247 0.020 . 1 . . . . . 5 TYR H . 52581 2 18 . 1 . 1 5 5 TYR HA H 1 4.541 0.020 . 1 . . . . . 5 TYR HA . 52581 2 19 . 1 . 1 5 5 TYR HB2 H 1 3.048 0.020 . 2 . . . . . 5 TYR HB2 . 52581 2 20 . 1 . 1 5 5 TYR HB3 H 1 2.888 0.020 . 2 . . . . . 5 TYR HB3 . 52581 2 21 . 1 . 1 5 5 TYR HD1 H 1 7.041 0.020 . 3 . . . . . 5 TYR HD1 . 52581 2 22 . 1 . 1 5 5 TYR HD2 H 1 7.031 0.020 . 3 . . . . . 5 TYR HD2 . 52581 2 23 . 1 . 1 6 6 GLY H H 1 8.257 0.020 . 1 . . . . . 6 GLY H . 52581 2 24 . 1 . 1 6 6 GLY HA2 H 1 3.874 0.020 . 1 . . . . . 6 GLY HA2 . 52581 2 25 . 1 . 1 6 6 GLY HA3 H 1 3.874 0.020 . 1 . . . . . 6 GLY HA3 . 52581 2 26 . 1 . 1 7 7 ALA H H 1 8.187 0.020 . 1 . . . . . 7 ALA H . 52581 2 27 . 1 . 1 7 7 ALA HA H 1 4.263 0.020 . 1 . . . . . 7 ALA HA . 52581 2 28 . 1 . 1 7 7 ALA HB1 H 1 1.362 0.020 . 1 . . . . . 7 ALA HB . 52581 2 29 . 1 . 1 7 7 ALA HB2 H 1 1.362 0.020 . 1 . . . . . 7 ALA HB . 52581 2 30 . 1 . 1 7 7 ALA HB3 H 1 1.362 0.020 . 1 . . . . . 7 ALA HB . 52581 2 31 . 1 . 1 8 8 GLY H H 1 8.367 0.020 . 1 . . . . . 8 GLY H . 52581 2 32 . 1 . 1 8 8 GLY HA2 H 1 3.833 0.020 . 1 . . . . . 8 GLY HA2 . 52581 2 33 . 1 . 1 8 8 GLY HA3 H 1 3.833 0.020 . 1 . . . . . 8 GLY HA3 . 52581 2 34 . 1 . 1 9 9 PHE H H 1 8.037 0.020 . 1 . . . . . 9 PHE H . 52581 2 35 . 1 . 1 9 9 PHE HA H 1 4.550 0.020 . 1 . . . . . 9 PHE HA . 52581 2 36 . 1 . 1 9 9 PHE HB2 H 1 3.085 0.020 . 2 . . . . . 9 PHE HB2 . 52581 2 37 . 1 . 1 9 9 PHE HB3 H 1 2.985 0.020 . 2 . . . . . 9 PHE HB3 . 52581 2 38 . 1 . 1 9 9 PHE HD1 H 1 7.182 0.020 . 1 . . . . . 9 PHE HD1 . 52581 2 39 . 1 . 1 9 9 PHE HD2 H 1 7.182 0.020 . 1 . . . . . 9 PHE HD2 . 52581 2 40 . 1 . 1 9 9 PHE HE1 H 1 7.271 0.020 . 1 . . . . . 9 PHE HE1 . 52581 2 41 . 1 . 1 9 9 PHE HE2 H 1 7.271 0.020 . 1 . . . . . 9 PHE HE2 . 52581 2 42 . 1 . 1 10 10 ALA H H 1 8.287 0.020 . 1 . . . . . 10 ALA H . 52581 2 43 . 1 . 1 10 10 ALA HA H 1 4.242 0.020 . 1 . . . . . 10 ALA HA . 52581 2 44 . 1 . 1 10 10 ALA HB1 H 1 1.302 0.020 . 1 . . . . . 10 ALA HB . 52581 2 45 . 1 . 1 10 10 ALA HB2 H 1 1.302 0.020 . 1 . . . . . 10 ALA HB . 52581 2 46 . 1 . 1 10 10 ALA HB3 H 1 1.302 0.020 . 1 . . . . . 10 ALA HB . 52581 2 47 . 1 . 1 11 11 GLY H H 1 7.858 0.020 . 1 . . . . . 11 GLY H . 52581 2 48 . 1 . 1 11 11 GLY HA2 H 1 3.823 0.020 . 1 . . . . . 11 GLY HA2 . 52581 2 49 . 1 . 1 11 11 GLY HA3 H 1 3.823 0.020 . 1 . . . . . 11 GLY HA3 . 52581 2 50 . 1 . 1 12 12 HIS H H 1 8.336 0.020 . 1 . . . . . 12 HIS H . 52581 2 51 . 1 . 1 12 12 HIS HA H 1 4.700 0.020 . 1 . . . . . 12 HIS HA . 52581 2 52 . 1 . 1 12 12 HIS HB2 H 1 3.285 0.020 . 2 . . . . . 12 HIS HB2 . 52581 2 53 . 1 . 1 12 12 HIS HB3 H 1 3.126 0.020 . 2 . . . . . 12 HIS HB3 . 52581 2 54 . 1 . 1 12 12 HIS HD2 H 1 7.251 0.020 . 1 . . . . . 12 HIS HD2 . 52581 2 55 . 1 . 1 13 13 GLY H H 1 8.476 0.020 . 1 . . . . . 13 GLY H . 52581 2 56 . 1 . 1 13 13 GLY HA2 H 1 3.914 0.020 . 1 . . . . . 13 GLY HA2 . 52581 2 57 . 1 . 1 13 13 GLY HA3 H 1 3.914 0.020 . 1 . . . . . 13 GLY HA3 . 52581 2 58 . 1 . 1 14 14 LEU H H 1 8.167 0.020 . 1 . . . . . 14 LEU H . 52581 2 59 . 1 . 1 14 14 LEU HA H 1 4.273 0.020 . 1 . . . . . 14 LEU HA . 52581 2 60 . 1 . 1 14 14 LEU HB2 H 1 1.529 0.020 . 1 . . . . . 14 LEU HB2 . 52581 2 61 . 1 . 1 14 14 LEU HB3 H 1 1.529 0.020 . 1 . . . . . 14 LEU HB3 . 52581 2 62 . 1 . 1 14 14 LEU HG H 1 1.440 0.020 . 1 . . . . . 14 LEU HG . 52581 2 63 . 1 . 1 14 14 LEU HD11 H 1 0.852 0.020 . 1 . . . . . 14 LEU HD1 . 52581 2 64 . 1 . 1 14 14 LEU HD12 H 1 0.852 0.020 . 1 . . . . . 14 LEU HD1 . 52581 2 65 . 1 . 1 14 14 LEU HD13 H 1 0.852 0.020 . 1 . . . . . 14 LEU HD1 . 52581 2 66 . 1 . 1 14 14 LEU HD21 H 1 0.852 0.020 . 1 . . . . . 14 LEU HD2 . 52581 2 67 . 1 . 1 14 14 LEU HD22 H 1 0.852 0.020 . 1 . . . . . 14 LEU HD2 . 52581 2 68 . 1 . 1 14 14 LEU HD23 H 1 0.852 0.020 . 1 . . . . . 14 LEU HD2 . 52581 2 69 . 1 . 1 15 15 HIS H H 1 8.566 0.020 . 1 . . . . . 15 HIS H . 52581 2 70 . 1 . 1 15 15 HIS HA H 1 4.681 0.020 . 1 . . . . . 15 HIS HA . 52581 2 71 . 1 . 1 15 15 HIS HB2 H 1 3.255 0.020 . 2 . . . . . 15 HIS HB2 . 52581 2 72 . 1 . 1 15 15 HIS HB3 H 1 3.108 0.020 . 2 . . . . . 15 HIS HB3 . 52581 2 73 . 1 . 1 15 15 HIS HD2 H 1 7.241 0.020 . 1 . . . . . 15 HIS HD2 . 52581 2 74 . 1 . 1 16 16 GLY H H 1 8.277 0.020 . 1 . . . . . 16 GLY H . 52581 2 75 . 1 . 1 16 16 GLY HA2 H 1 3.863 0.020 . 1 . . . . . 16 GLY HA2 . 52581 2 76 . 1 . 1 16 16 GLY HA3 H 1 3.863 0.020 . 1 . . . . . 16 GLY HA3 . 52581 2 77 . 1 . 1 17 17 PHE H H 1 8.177 0.020 . 1 . . . . . 17 PHE H . 52581 2 78 . 1 . 1 17 17 PHE HA H 1 4.589 0.020 . 1 . . . . . 17 PHE HA . 52581 2 79 . 1 . 1 17 17 PHE HB2 H 1 3.087 0.020 . 2 . . . . . 17 PHE HB2 . 52581 2 80 . 1 . 1 17 17 PHE HB3 H 1 2.986 0.020 . 2 . . . . . 17 PHE HB3 . 52581 2 81 . 1 . 1 17 17 PHE HD1 H 1 7.220 0.020 . 1 . . . . . 17 PHE HD1 . 52581 2 82 . 1 . 1 17 17 PHE HD2 H 1 7.220 0.020 . 1 . . . . . 17 PHE HD2 . 52581 2 83 . 1 . 1 17 17 PHE HE1 H 1 7.311 0.020 . 1 . . . . . 17 PHE HE1 . 52581 2 84 . 1 . 1 17 17 PHE HE2 H 1 7.311 0.020 . 1 . . . . . 17 PHE HE2 . 52581 2 85 . 1 . 1 18 18 ALA H H 1 8.376 0.020 . 1 . . . . . 18 ALA H . 52581 2 86 . 1 . 1 18 18 ALA HA H 1 4.261 0.020 . 1 . . . . . 18 ALA HA . 52581 2 87 . 1 . 1 18 18 ALA HB1 H 1 1.308 0.020 . 1 . . . . . 18 ALA HB . 52581 2 88 . 1 . 1 18 18 ALA HB2 H 1 1.308 0.020 . 1 . . . . . 18 ALA HB . 52581 2 89 . 1 . 1 18 18 ALA HB3 H 1 1.308 0.020 . 1 . . . . . 18 ALA HB . 52581 2 90 . 1 . 1 19 19 GLY H H 1 7.899 0.020 . 1 . . . . . 19 GLY H . 52581 2 91 . 1 . 1 19 19 GLY HA2 H 1 3.864 0.020 . 1 . . . . . 19 GLY HA2 . 52581 2 92 . 1 . 1 19 19 GLY HA3 H 1 3.864 0.020 . 1 . . . . . 19 GLY HA3 . 52581 2 93 . 1 . 1 20 20 HIS H H 1 8.347 0.020 . 1 . . . . . 20 HIS H . 52581 2 94 . 1 . 1 20 20 HIS HA H 1 4.699 0.020 . 1 . . . . . 20 HIS HA . 52581 2 95 . 1 . 1 20 20 HIS HB2 H 1 3.285 0.020 . 2 . . . . . 20 HIS HB2 . 52581 2 96 . 1 . 1 20 20 HIS HB3 H 1 3.135 0.020 . 2 . . . . . 20 HIS HB3 . 52581 2 97 . 1 . 1 20 20 HIS HD2 H 1 7.261 0.020 . 1 . . . . . 20 HIS HD2 . 52581 2 98 . 1 . 1 21 21 GLY H H 1 8.467 0.020 . 1 . . . . . 21 GLY H . 52581 2 99 . 1 . 1 21 21 GLY HA2 H 1 3.913 0.020 . 1 . . . . . 21 GLY HA2 . 52581 2 100 . 1 . 1 21 21 GLY HA3 H 1 3.913 0.020 . 1 . . . . . 21 GLY HA3 . 52581 2 101 . 1 . 1 22 22 LEU H H 1 8.107 0.020 . 1 . . . . . 22 LEU H . 52581 2 102 . 1 . 1 22 22 LEU HA H 1 4.262 0.020 . 1 . . . . . 22 LEU HA . 52581 2 103 . 1 . 1 22 22 LEU HB2 H 1 1.482 0.020 . 1 . . . . . 22 LEU HB2 . 52581 2 104 . 1 . 1 22 22 LEU HB3 H 1 1.482 0.020 . 1 . . . . . 22 LEU HB3 . 52581 2 105 . 1 . 1 22 22 LEU HG H 1 1.441 0.020 . 1 . . . . . 22 LEU HG . 52581 2 106 . 1 . 1 23 23 TYR H H 1 7.650 0.020 . 1 . . . . . 23 TYR H . 52581 2 107 . 1 . 1 23 23 TYR HA H 1 4.385 0.020 . 1 . . . . . 23 TYR HA . 52581 2 108 . 1 . 1 23 23 TYR HB2 H 1 3.072 0.020 . 2 . . . . . 23 TYR HB2 . 52581 2 109 . 1 . 1 23 23 TYR HB3 H 1 2.845 0.020 . 2 . . . . . 23 TYR HB3 . 52581 2 110 . 1 . 1 23 23 TYR HD1 H 1 7.061 0.020 . 3 . . . . . 23 TYR HD1 . 52581 2 111 . 1 . 1 23 23 TYR HD2 H 1 7.052 0.020 . 3 . . . . . 23 TYR HD2 . 52581 2 stop_ save_ ################################### # 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 52581 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'Assigned chemical shifts for HBpep GY23 at pH 5.0' _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 3 '2D 1H-1H NOESY' . . . 52581 3 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 . . 52581 3 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 2 2 HIS H H 1 8.789 0.020 . 1 . . . . . 2 HIS H . 52581 3 2 . 1 . 1 2 2 HIS HA H 1 4.800 0.020 . 1 . . . . . 2 HIS HA . 52581 3 3 . 1 . 1 3 3 GLY H H 1 8.556 0.020 . 1 . . . . . 3 GLY H . 52581 3 4 . 1 . 1 3 3 GLY HA2 H 1 3.914 0.020 . 1 . . . . . 3 GLY HA2 . 52581 3 5 . 1 . 1 3 3 GLY HA3 H 1 3.914 0.020 . 1 . . . . . 3 GLY HA3 . 52581 3 6 . 1 . 1 4 4 LEU H H 1 8.222 0.020 . 1 . . . . . 4 LEU H . 52581 3 7 . 1 . 1 4 4 LEU HA H 1 4.231 0.020 . 1 . . . . . 4 LEU HA . 52581 3 8 . 1 . 1 4 4 LEU HB2 H 1 1.415 0.020 . 1 . . . . . 4 LEU HB2 . 52581 3 9 . 1 . 1 4 4 LEU HB3 H 1 1.415 0.020 . 1 . . . . . 4 LEU HB3 . 52581 3 10 . 1 . 1 4 4 LEU HG H 1 1.318 0.020 . 1 . . . . . 4 LEU HG . 52581 3 11 . 1 . 1 4 4 LEU HD11 H 1 0.809 0.020 . 1 . . . . . 4 LEU HD1 . 52581 3 12 . 1 . 1 4 4 LEU HD12 H 1 0.809 0.020 . 1 . . . . . 4 LEU HD1 . 52581 3 13 . 1 . 1 4 4 LEU HD13 H 1 0.809 0.020 . 1 . . . . . 4 LEU HD1 . 52581 3 14 . 1 . 1 4 4 LEU HD21 H 1 0.809 0.020 . 1 . . . . . 4 LEU HD2 . 52581 3 15 . 1 . 1 4 4 LEU HD22 H 1 0.809 0.020 . 1 . . . . . 4 LEU HD2 . 52581 3 16 . 1 . 1 4 4 LEU HD23 H 1 0.809 0.020 . 1 . . . . . 4 LEU HD2 . 52581 3 17 . 1 . 1 5 5 TYR H H 1 8.247 0.020 . 1 . . . . . 5 TYR H . 52581 3 18 . 1 . 1 5 5 TYR HA H 1 4.543 0.020 . 1 . . . . . 5 TYR HA . 52581 3 19 . 1 . 1 5 5 TYR HB2 H 1 2.884 0.020 . 2 . . . . . 5 TYR HB2 . 52581 3 20 . 1 . 1 5 5 TYR HB3 H 1 3.047 0.020 . 2 . . . . . 5 TYR HB3 . 52581 3 21 . 1 . 1 5 5 TYR HD1 H 1 7.042 0.020 . 3 . . . . . 5 TYR HD1 . 52581 3 22 . 1 . 1 5 5 TYR HD2 H 1 7.032 0.020 . 3 . . . . . 5 TYR HD2 . 52581 3 23 . 1 . 1 6 6 GLY H H 1 8.256 0.020 . 1 . . . . . 6 GLY H . 52581 3 24 . 1 . 1 6 6 GLY HA2 H 1 3.893 0.020 . 1 . . . . . 6 GLY HA2 . 52581 3 25 . 1 . 1 6 6 GLY HA3 H 1 3.893 0.020 . 1 . . . . . 6 GLY HA3 . 52581 3 26 . 1 . 1 7 7 ALA H H 1 8.188 0.020 . 1 . . . . . 7 ALA H . 52581 3 27 . 1 . 1 7 7 ALA HA H 1 4.260 0.020 . 1 . . . . . 7 ALA HA . 52581 3 28 . 1 . 1 7 7 ALA HB1 H 1 1.353 0.020 . 1 . . . . . 7 ALA HB . 52581 3 29 . 1 . 1 7 7 ALA HB2 H 1 1.353 0.020 . 1 . . . . . 7 ALA HB . 52581 3 30 . 1 . 1 7 7 ALA HB3 H 1 1.353 0.020 . 1 . . . . . 7 ALA HB . 52581 3 31 . 1 . 1 8 8 GLY H H 1 8.368 0.020 . 1 . . . . . 8 GLY H . 52581 3 32 . 1 . 1 8 8 GLY HA2 H 1 3.843 0.020 . 1 . . . . . 8 GLY HA2 . 52581 3 33 . 1 . 1 8 8 GLY HA3 H 1 3.843 0.020 . 1 . . . . . 8 GLY HA3 . 52581 3 34 . 1 . 1 9 9 PHE H H 1 8.038 0.020 . 1 . . . . . 9 PHE H . 52581 3 35 . 1 . 1 9 9 PHE HA H 1 4.544 0.020 . 1 . . . . . 9 PHE HA . 52581 3 36 . 1 . 1 9 9 PHE HB2 H 1 3.085 0.020 . 2 . . . . . 9 PHE HB2 . 52581 3 37 . 1 . 1 9 9 PHE HB3 H 1 2.984 0.020 . 2 . . . . . 9 PHE HB3 . 52581 3 38 . 1 . 1 9 9 PHE HD1 H 1 7.181 0.020 . 1 . . . . . 9 PHE HD1 . 52581 3 39 . 1 . 1 9 9 PHE HD2 H 1 7.181 0.020 . 1 . . . . . 9 PHE HD2 . 52581 3 40 . 1 . 1 9 9 PHE HE1 H 1 7.271 0.020 . 1 . . . . . 9 PHE HE1 . 52581 3 41 . 1 . 1 9 9 PHE HE2 H 1 7.271 0.020 . 1 . . . . . 9 PHE HE2 . 52581 3 42 . 1 . 1 10 10 ALA H H 1 8.288 0.020 . 1 . . . . . 10 ALA H . 52581 3 43 . 1 . 1 10 10 ALA HA H 1 4.232 0.020 . 1 . . . . . 10 ALA HA . 52581 3 44 . 1 . 1 10 10 ALA HB1 H 1 1.296 0.020 . 1 . . . . . 10 ALA HB . 52581 3 45 . 1 . 1 10 10 ALA HB2 H 1 1.296 0.020 . 1 . . . . . 10 ALA HB . 52581 3 46 . 1 . 1 10 10 ALA HB3 H 1 1.296 0.020 . 1 . . . . . 10 ALA HB . 52581 3 47 . 1 . 1 11 11 GLY H H 1 7.848 0.020 . 1 . . . . . 11 GLY H . 52581 3 48 . 1 . 1 11 11 GLY HA2 H 1 3.814 0.020 . 1 . . . . . 11 GLY HA2 . 52581 3 49 . 1 . 1 11 11 GLY HA3 H 1 3.814 0.020 . 1 . . . . . 11 GLY HA3 . 52581 3 50 . 1 . 1 12 12 HIS H H 1 8.328 0.020 . 1 . . . . . 12 HIS H . 52581 3 51 . 1 . 1 12 12 HIS HA H 1 4.691 0.020 . 1 . . . . . 12 HIS HA . 52581 3 52 . 1 . 1 12 12 HIS HB2 H 1 3.276 0.020 . 2 . . . . . 12 HIS HB2 . 52581 3 53 . 1 . 1 12 12 HIS HB3 H 1 3.124 0.020 . 2 . . . . . 12 HIS HB3 . 52581 3 54 . 1 . 1 12 12 HIS HD2 H 1 7.231 0.020 . 1 . . . . . 12 HIS HD2 . 52581 3 55 . 1 . 1 13 13 GLY H H 1 8.476 0.020 . 1 . . . . . 13 GLY H . 52581 3 56 . 1 . 1 13 13 GLY HA2 H 1 3.913 0.020 . 1 . . . . . 13 GLY HA2 . 52581 3 57 . 1 . 1 13 13 GLY HA3 H 1 3.913 0.020 . 1 . . . . . 13 GLY HA3 . 52581 3 58 . 1 . 1 14 14 LEU H H 1 8.167 0.020 . 1 . . . . . 14 LEU H . 52581 3 59 . 1 . 1 14 14 LEU HA H 1 4.273 0.020 . 1 . . . . . 14 LEU HA . 52581 3 60 . 1 . 1 14 14 LEU HB2 H 1 1.526 0.020 . 1 . . . . . 14 LEU HB2 . 52581 3 61 . 1 . 1 14 14 LEU HB3 H 1 1.526 0.020 . 1 . . . . . 14 LEU HB3 . 52581 3 62 . 1 . 1 14 14 LEU HG H 1 1.448 0.020 . 1 . . . . . 14 LEU HG . 52581 3 63 . 1 . 1 14 14 LEU HD11 H 1 0.815 0.020 . 1 . . . . . 14 LEU HD1 . 52581 3 64 . 1 . 1 14 14 LEU HD12 H 1 0.815 0.020 . 1 . . . . . 14 LEU HD1 . 52581 3 65 . 1 . 1 14 14 LEU HD13 H 1 0.815 0.020 . 1 . . . . . 14 LEU HD1 . 52581 3 66 . 1 . 1 14 14 LEU HD21 H 1 0.815 0.020 . 1 . . . . . 14 LEU HD2 . 52581 3 67 . 1 . 1 14 14 LEU HD22 H 1 0.815 0.020 . 1 . . . . . 14 LEU HD2 . 52581 3 68 . 1 . 1 14 14 LEU HD23 H 1 0.815 0.020 . 1 . . . . . 14 LEU HD2 . 52581 3 69 . 1 . 1 15 15 HIS H H 1 8.566 0.020 . 1 . . . . . 15 HIS H . 52581 3 70 . 1 . 1 15 15 HIS HA H 1 4.679 0.020 . 1 . . . . . 15 HIS HA . 52581 3 71 . 1 . 1 15 15 HIS HB2 H 1 3.236 0.020 . 2 . . . . . 15 HIS HB2 . 52581 3 72 . 1 . 1 15 15 HIS HB3 H 1 3.107 0.020 . 2 . . . . . 15 HIS HB3 . 52581 3 73 . 1 . 1 15 15 HIS HD2 H 1 7.231 0.020 . 1 . . . . . 15 HIS HD2 . 52581 3 74 . 1 . 1 16 16 GLY H H 1 8.277 0.020 . 1 . . . . . 16 GLY H . 52581 3 75 . 1 . 1 16 16 GLY HA2 H 1 3.862 0.020 . 1 . . . . . 16 GLY HA2 . 52581 3 76 . 1 . 1 16 16 GLY HA3 H 1 3.862 0.020 . 1 . . . . . 16 GLY HA3 . 52581 3 77 . 1 . 1 17 17 PHE H H 1 8.178 0.020 . 1 . . . . . 17 PHE H . 52581 3 78 . 1 . 1 17 17 PHE HA H 1 4.590 0.020 . 1 . . . . . 17 PHE HA . 52581 3 79 . 1 . 1 17 17 PHE HB2 H 1 3.092 0.020 . 2 . . . . . 17 PHE HB2 . 52581 3 80 . 1 . 1 17 17 PHE HB3 H 1 2.985 0.020 . 2 . . . . . 17 PHE HB3 . 52581 3 81 . 1 . 1 17 17 PHE HD1 H 1 7.221 0.020 . 1 . . . . . 17 PHE HD1 . 52581 3 82 . 1 . 1 17 17 PHE HD2 H 1 7.221 0.020 . 1 . . . . . 17 PHE HD2 . 52581 3 83 . 1 . 1 17 17 PHE HE1 H 1 7.301 0.020 . 1 . . . . . 17 PHE HE1 . 52581 3 84 . 1 . 1 17 17 PHE HE2 H 1 7.301 0.020 . 1 . . . . . 17 PHE HE2 . 52581 3 85 . 1 . 1 18 18 ALA H H 1 8.377 0.020 . 1 . . . . . 18 ALA H . 52581 3 86 . 1 . 1 18 18 ALA HA H 1 4.253 0.020 . 1 . . . . . 18 ALA HA . 52581 3 87 . 1 . 1 18 18 ALA HB1 H 1 1.303 0.020 . 1 . . . . . 18 ALA HB . 52581 3 88 . 1 . 1 18 18 ALA HB2 H 1 1.303 0.020 . 1 . . . . . 18 ALA HB . 52581 3 89 . 1 . 1 18 18 ALA HB3 H 1 1.303 0.020 . 1 . . . . . 18 ALA HB . 52581 3 90 . 1 . 1 19 19 GLY H H 1 7.898 0.020 . 1 . . . . . 19 GLY H . 52581 3 91 . 1 . 1 19 19 GLY HA2 H 1 3.831 0.020 . 1 . . . . . 19 GLY HA2 . 52581 3 92 . 1 . 1 19 19 GLY HA3 H 1 3.831 0.020 . 1 . . . . . 19 GLY HA3 . 52581 3 93 . 1 . 1 20 20 HIS H H 1 8.337 0.020 . 1 . . . . . 20 HIS H . 52581 3 94 . 1 . 1 20 20 HIS HA H 1 4.700 0.020 . 1 . . . . . 20 HIS HA . 52581 3 95 . 1 . 1 20 20 HIS HB2 H 1 3.275 0.020 . 2 . . . . . 20 HIS HB2 . 52581 3 96 . 1 . 1 20 20 HIS HB3 H 1 3.127 0.020 . 2 . . . . . 20 HIS HB3 . 52581 3 97 . 1 . 1 20 20 HIS HD2 H 1 7.240 0.020 . 1 . . . . . 20 HIS HD2 . 52581 3 98 . 1 . 1 21 21 GLY H H 1 8.467 0.020 . 1 . . . . . 21 GLY H . 52581 3 99 . 1 . 1 21 21 GLY HA2 H 1 3.912 0.020 . 1 . . . . . 21 GLY HA2 . 52581 3 100 . 1 . 1 21 21 GLY HA3 H 1 3.912 0.020 . 1 . . . . . 21 GLY HA3 . 52581 3 101 . 1 . 1 22 22 LEU H H 1 8.106 0.020 . 1 . . . . . 22 LEU H . 52581 3 102 . 1 . 1 22 22 LEU HA H 1 4.262 0.020 . 1 . . . . . 22 LEU HA . 52581 3 103 . 1 . 1 22 22 LEU HB2 H 1 1.442 0.020 . 1 . . . . . 22 LEU HB2 . 52581 3 104 . 1 . 1 22 22 LEU HB3 H 1 1.442 0.020 . 1 . . . . . 22 LEU HB3 . 52581 3 105 . 1 . 1 22 22 LEU HG H 1 1.432 0.020 . 1 . . . . . 22 LEU HG . 52581 3 106 . 1 . 1 22 22 LEU HD11 H 1 0.821 0.020 . 1 . . . . . 22 LEU HD1 . 52581 3 107 . 1 . 1 22 22 LEU HD12 H 1 0.821 0.020 . 1 . . . . . 22 LEU HD1 . 52581 3 108 . 1 . 1 22 22 LEU HD13 H 1 0.821 0.020 . 1 . . . . . 22 LEU HD1 . 52581 3 109 . 1 . 1 22 22 LEU HD21 H 1 0.821 0.020 . 1 . . . . . 22 LEU HD2 . 52581 3 110 . 1 . 1 22 22 LEU HD22 H 1 0.821 0.020 . 1 . . . . . 22 LEU HD2 . 52581 3 111 . 1 . 1 22 22 LEU HD23 H 1 0.821 0.020 . 1 . . . . . 22 LEU HD2 . 52581 3 112 . 1 . 1 23 23 TYR H H 1 7.631 0.020 . 1 . . . . . 23 TYR H . 52581 3 113 . 1 . 1 23 23 TYR HA H 1 4.389 0.020 . 1 . . . . . 23 TYR HA . 52581 3 114 . 1 . 1 23 23 TYR HB2 H 1 2.843 0.020 . 2 . . . . . 23 TYR HB2 . 52581 3 115 . 1 . 1 23 23 TYR HB3 H 1 3.074 0.020 . 2 . . . . . 23 TYR HB3 . 52581 3 116 . 1 . 1 23 23 TYR HD1 H 1 7.051 0.020 . 3 . . . . . 23 TYR HD1 . 52581 3 117 . 1 . 1 23 23 TYR HD2 H 1 7.040 0.020 . 3 . . . . . 23 TYR HD2 . 52581 3 stop_ save_ ################################### # 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_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 52581 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name 'Assigned chemical shifts for HBpep GY23 at pH 6.0' _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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 4 '2D 1H-1H NOESY' . . . 52581 4 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 . . 52581 4 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 3 3 GLY H H 1 8.508 0.020 . 1 . . . . . 3 GLY H . 52581 4 2 . 1 . 1 3 3 GLY HA2 H 1 3.788 0.020 . 1 . . . . . 3 GLY HA2 . 52581 4 3 . 1 . 1 3 3 GLY HA3 H 1 3.788 0.020 . 1 . . . . . 3 GLY HA3 . 52581 4 4 . 1 . 1 4 4 LEU H H 1 8.119 0.020 . 1 . . . . . 4 LEU H . 52581 4 5 . 1 . 1 4 4 LEU HA H 1 4.104 0.020 . 1 . . . . . 4 LEU HA . 52581 4 6 . 1 . 1 4 4 LEU HB2 H 1 1.298 0.020 . 1 . . . . . 4 LEU HB2 . 52581 4 7 . 1 . 1 4 4 LEU HB3 H 1 1.298 0.020 . 1 . . . . . 4 LEU HB3 . 52581 4 8 . 1 . 1 4 4 LEU HG H 1 1.186 0.020 . 1 . . . . . 4 LEU HG . 52581 4 9 . 1 . 1 4 4 LEU HD11 H 1 0.717 0.020 . 1 . . . . . 4 LEU HD1 . 52581 4 10 . 1 . 1 4 4 LEU HD12 H 1 0.717 0.020 . 1 . . . . . 4 LEU HD1 . 52581 4 11 . 1 . 1 4 4 LEU HD13 H 1 0.717 0.020 . 1 . . . . . 4 LEU HD1 . 52581 4 12 . 1 . 1 4 4 LEU HD21 H 1 0.717 0.020 . 1 . . . . . 4 LEU HD2 . 52581 4 13 . 1 . 1 4 4 LEU HD22 H 1 0.717 0.020 . 1 . . . . . 4 LEU HD2 . 52581 4 14 . 1 . 1 4 4 LEU HD23 H 1 0.717 0.020 . 1 . . . . . 4 LEU HD2 . 52581 4 15 . 1 . 1 5 5 TYR H H 1 8.129 0.020 . 1 . . . . . 5 TYR H . 52581 4 16 . 1 . 1 5 5 TYR HA H 1 4.423 0.020 . 1 . . . . . 5 TYR HA . 52581 4 17 . 1 . 1 5 5 TYR HB2 H 1 2.761 0.020 . 2 . . . . . 5 TYR HB2 . 52581 4 18 . 1 . 1 5 5 TYR HB3 H 1 2.935 0.020 . 2 . . . . . 5 TYR HB3 . 52581 4 19 . 1 . 1 5 5 TYR HD1 H 1 6.923 0.020 . 3 . . . . . 5 TYR HD1 . 52581 4 20 . 1 . 1 5 5 TYR HD2 H 1 6.915 0.020 . 3 . . . . . 5 TYR HD2 . 52581 4 21 . 1 . 1 6 6 GLY H H 1 8.129 0.020 . 1 . . . . . 6 GLY H . 52581 4 22 . 1 . 1 6 6 GLY HA2 H 1 3.725 0.020 . 1 . . . . . 6 GLY HA2 . 52581 4 23 . 1 . 1 6 6 GLY HA3 H 1 3.725 0.020 . 1 . . . . . 6 GLY HA3 . 52581 4 24 . 1 . 1 7 7 ALA H H 1 8.089 0.020 . 1 . . . . . 7 ALA H . 52581 4 25 . 1 . 1 7 7 ALA HA H 1 4.144 0.020 . 1 . . . . . 7 ALA HA . 52581 4 26 . 1 . 1 7 7 ALA HB1 H 1 1.245 0.020 . 1 . . . . . 7 ALA HB . 52581 4 27 . 1 . 1 7 7 ALA HB2 H 1 1.245 0.020 . 1 . . . . . 7 ALA HB . 52581 4 28 . 1 . 1 7 7 ALA HB3 H 1 1.245 0.020 . 1 . . . . . 7 ALA HB . 52581 4 29 . 1 . 1 8 8 GLY H H 1 8.279 0.020 . 1 . . . . . 8 GLY H . 52581 4 30 . 1 . 1 8 8 GLY HA2 H 1 3.748 0.020 . 1 . . . . . 8 GLY HA2 . 52581 4 31 . 1 . 1 8 8 GLY HA3 H 1 3.748 0.020 . 1 . . . . . 8 GLY HA3 . 52581 4 32 . 1 . 1 9 9 PHE H H 1 7.920 0.020 . 1 . . . . . 9 PHE H . 52581 4 33 . 1 . 1 9 9 PHE HA H 1 4.433 0.020 . 1 . . . . . 9 PHE HA . 52581 4 34 . 1 . 1 9 9 PHE HB2 H 1 2.878 0.020 . 2 . . . . . 9 PHE HB2 . 52581 4 35 . 1 . 1 9 9 PHE HB3 H 1 2.960 0.020 . 2 . . . . . 9 PHE HB3 . 52581 4 36 . 1 . 1 9 9 PHE HD1 H 1 7.063 0.020 . 1 . . . . . 9 PHE HD1 . 52581 4 37 . 1 . 1 9 9 PHE HD2 H 1 7.063 0.020 . 1 . . . . . 9 PHE HD2 . 52581 4 38 . 1 . 1 9 9 PHE HE1 H 1 7.153 0.020 . 1 . . . . . 9 PHE HE1 . 52581 4 39 . 1 . 1 9 9 PHE HE2 H 1 7.153 0.020 . 1 . . . . . 9 PHE HE2 . 52581 4 40 . 1 . 1 10 10 ALA H H 1 8.189 0.020 . 1 . . . . . 10 ALA H . 52581 4 41 . 1 . 1 10 10 ALA HA H 1 4.124 0.020 . 1 . . . . . 10 ALA HA . 52581 4 42 . 1 . 1 10 10 ALA HB1 H 1 1.176 0.020 . 1 . . . . . 10 ALA HB . 52581 4 43 . 1 . 1 10 10 ALA HB2 H 1 1.176 0.020 . 1 . . . . . 10 ALA HB . 52581 4 44 . 1 . 1 10 10 ALA HB3 H 1 1.176 0.020 . 1 . . . . . 10 ALA HB . 52581 4 45 . 1 . 1 11 11 GLY H H 1 7.690 0.020 . 1 . . . . . 11 GLY H . 52581 4 46 . 1 . 1 11 11 GLY HA2 H 1 3.724 0.020 . 1 . . . . . 11 GLY HA2 . 52581 4 47 . 1 . 1 11 11 GLY HA3 H 1 3.724 0.020 . 1 . . . . . 11 GLY HA3 . 52581 4 48 . 1 . 1 12 12 HIS H H 1 8.179 0.020 . 1 . . . . . 12 HIS H . 52581 4 49 . 1 . 1 12 12 HIS HA H 1 4.552 0.020 . 1 . . . . . 12 HIS HA . 52581 4 50 . 1 . 1 12 12 HIS HB2 H 1 2.988 0.020 . 2 . . . . . 12 HIS HB2 . 52581 4 51 . 1 . 1 12 12 HIS HB3 H 1 3.136 0.020 . 2 . . . . . 12 HIS HB3 . 52581 4 52 . 1 . 1 12 12 HIS HD2 H 1 7.073 0.020 . 1 . . . . . 12 HIS HD2 . 52581 4 53 . 1 . 1 13 13 GLY H H 1 8.417 0.020 . 1 . . . . . 13 GLY H . 52581 4 54 . 1 . 1 13 13 GLY HA2 H 1 3.787 0.020 . 1 . . . . . 13 GLY HA2 . 52581 4 55 . 1 . 1 13 13 GLY HA3 H 1 3.787 0.020 . 1 . . . . . 13 GLY HA3 . 52581 4 56 . 1 . 1 14 14 LEU H H 1 8.090 0.020 . 1 . . . . . 14 LEU H . 52581 4 57 . 1 . 1 14 14 LEU HA H 1 4.154 0.020 . 1 . . . . . 14 LEU HA . 52581 4 58 . 1 . 1 14 14 LEU HB2 H 1 1.405 0.020 . 1 . . . . . 14 LEU HB2 . 52581 4 59 . 1 . 1 14 14 LEU HB3 H 1 1.405 0.020 . 1 . . . . . 14 LEU HB3 . 52581 4 60 . 1 . 1 14 14 LEU HG H 1 1.329 0.020 . 1 . . . . . 14 LEU HG . 52581 4 61 . 1 . 1 14 14 LEU HD11 H 1 0.726 0.020 . 1 . . . . . 14 LEU HD1 . 52581 4 62 . 1 . 1 14 14 LEU HD12 H 1 0.726 0.020 . 1 . . . . . 14 LEU HD1 . 52581 4 63 . 1 . 1 14 14 LEU HD13 H 1 0.726 0.020 . 1 . . . . . 14 LEU HD1 . 52581 4 64 . 1 . 1 14 14 LEU HD21 H 1 0.726 0.020 . 1 . . . . . 14 LEU HD2 . 52581 4 65 . 1 . 1 14 14 LEU HD22 H 1 0.726 0.020 . 1 . . . . . 14 LEU HD2 . 52581 4 66 . 1 . 1 14 14 LEU HD23 H 1 0.726 0.020 . 1 . . . . . 14 LEU HD2 . 52581 4 67 . 1 . 1 15 15 HIS H H 1 8.428 0.020 . 1 . . . . . 15 HIS H . 52581 4 68 . 1 . 1 15 15 HIS HA H 1 4.553 0.020 . 1 . . . . . 15 HIS HA . 52581 4 69 . 1 . 1 15 15 HIS HB2 H 1 2.980 0.020 . 2 . . . . . 15 HIS HB2 . 52581 4 70 . 1 . 1 15 15 HIS HB3 H 1 3.110 0.020 . 2 . . . . . 15 HIS HB3 . 52581 4 71 . 1 . 1 15 15 HIS HD2 H 1 7.063 0.020 . 1 . . . . . 15 HIS HD2 . 52581 4 72 . 1 . 1 16 16 GLY H H 1 8.209 0.020 . 1 . . . . . 16 GLY H . 52581 4 73 . 1 . 1 16 16 GLY HA2 H 1 3.745 0.020 . 1 . . . . . 16 GLY HA2 . 52581 4 74 . 1 . 1 16 16 GLY HA3 H 1 3.745 0.020 . 1 . . . . . 16 GLY HA3 . 52581 4 75 . 1 . 1 17 17 PHE H H 1 8.068 0.020 . 1 . . . . . 17 PHE H . 52581 4 76 . 1 . 1 17 17 PHE HA H 1 4.463 0.020 . 1 . . . . . 17 PHE HA . 52581 4 77 . 1 . 1 17 17 PHE HB2 H 1 2.882 0.020 . 2 . . . . . 17 PHE HB2 . 52581 4 78 . 1 . 1 17 17 PHE HB3 H 1 2.976 0.020 . 2 . . . . . 17 PHE HB3 . 52581 4 79 . 1 . 1 17 17 PHE HD1 H 1 7.103 0.020 . 1 . . . . . 17 PHE HD1 . 52581 4 80 . 1 . 1 17 17 PHE HD2 H 1 7.103 0.020 . 1 . . . . . 17 PHE HD2 . 52581 4 81 . 1 . 1 17 17 PHE HE1 H 1 7.184 0.020 . 1 . . . . . 17 PHE HE1 . 52581 4 82 . 1 . 1 17 17 PHE HE2 H 1 7.184 0.020 . 1 . . . . . 17 PHE HE2 . 52581 4 83 . 1 . 1 18 18 ALA H H 1 8.259 0.020 . 1 . . . . . 18 ALA H . 52581 4 84 . 1 . 1 18 18 ALA HA H 1 4.145 0.020 . 1 . . . . . 18 ALA HA . 52581 4 85 . 1 . 1 18 18 ALA HB1 H 1 1.195 0.020 . 1 . . . . . 18 ALA HB . 52581 4 86 . 1 . 1 18 18 ALA HB2 H 1 1.195 0.020 . 1 . . . . . 18 ALA HB . 52581 4 87 . 1 . 1 18 18 ALA HB3 H 1 1.195 0.020 . 1 . . . . . 18 ALA HB . 52581 4 88 . 1 . 1 19 19 GLY H H 1 7.771 0.020 . 1 . . . . . 19 GLY H . 52581 4 89 . 1 . 1 19 19 GLY HA2 H 1 3.697 0.020 . 1 . . . . . 19 GLY HA2 . 52581 4 90 . 1 . 1 19 19 GLY HA3 H 1 3.697 0.020 . 1 . . . . . 19 GLY HA3 . 52581 4 91 . 1 . 1 20 20 HIS H H 1 8.189 0.020 . 1 . . . . . 20 HIS H . 52581 4 92 . 1 . 1 20 20 HIS HA H 1 4.559 0.020 . 1 . . . . . 20 HIS HA . 52581 4 93 . 1 . 1 20 20 HIS HB2 H 1 2.989 0.020 . 2 . . . . . 20 HIS HB2 . 52581 4 94 . 1 . 1 20 20 HIS HB3 H 1 3.146 0.020 . 2 . . . . . 20 HIS HB3 . 52581 4 95 . 1 . 1 20 20 HIS HD2 H 1 7.093 0.020 . 1 . . . . . 20 HIS HD2 . 52581 4 96 . 1 . 1 21 21 GLY H H 1 8.359 0.020 . 1 . . . . . 21 GLY H . 52581 4 97 . 1 . 1 21 21 GLY HA2 H 1 3.787 0.020 . 1 . . . . . 21 GLY HA2 . 52581 4 98 . 1 . 1 21 21 GLY HA3 H 1 3.787 0.020 . 1 . . . . . 21 GLY HA3 . 52581 4 99 . 1 . 1 22 22 LEU H H 1 7.990 0.020 . 1 . . . . . 22 LEU H . 52581 4 100 . 1 . 1 22 22 LEU HA H 1 4.154 0.020 . 1 . . . . . 22 LEU HA . 52581 4 101 . 1 . 1 22 22 LEU HB2 H 1 1.339 0.020 . 1 . . . . . 22 LEU HB2 . 52581 4 102 . 1 . 1 22 22 LEU HB3 H 1 1.339 0.020 . 1 . . . . . 22 LEU HB3 . 52581 4 103 . 1 . 1 22 22 LEU HG H 1 1.297 0.020 . 1 . . . . . 22 LEU HG . 52581 4 104 . 1 . 1 23 23 TYR H H 1 7.510 0.020 . 1 . . . . . 23 TYR H . 52581 4 105 . 1 . 1 23 23 TYR HA H 1 4.276 0.020 . 1 . . . . . 23 TYR HA . 52581 4 106 . 1 . 1 23 23 TYR HB2 H 1 2.734 0.020 . 2 . . . . . 23 TYR HB2 . 52581 4 107 . 1 . 1 23 23 TYR HB3 H 1 2.968 0.020 . 2 . . . . . 23 TYR HB3 . 52581 4 108 . 1 . 1 23 23 TYR HD1 H 1 6.943 0.020 . 3 . . . . . 23 TYR HD1 . 52581 4 109 . 1 . 1 23 23 TYR HD2 H 1 6.933 0.020 . 3 . . . . . 23 TYR HD2 . 52581 4 stop_ save_ ################################### # 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_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_5 _Assigned_chem_shift_list.Entry_ID 52581 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Name 'Assigned chemical shifts for HBpep GY23 at pH 6.5' _Assigned_chem_shift_list.Sample_condition_list_ID 5 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_5 _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 5 '2D 1H-1H NOESY' . . . 52581 5 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 . . 52581 5 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 3 3 GLY H H 1 8.547 0.020 . 1 . . . . . 3 GLY H . 52581 5 2 . 1 . 1 3 3 GLY HA2 H 1 3.884 0.020 . 1 . . . . . 3 GLY HA2 . 52581 5 3 . 1 . 1 3 3 GLY HA3 H 1 3.884 0.020 . 1 . . . . . 3 GLY HA3 . 52581 5 4 . 1 . 1 4 4 LEU H H 1 8.219 0.020 . 1 . . . . . 4 LEU H . 52581 5 5 . 1 . 1 4 4 LEU HA H 1 4.215 0.020 . 1 . . . . . 4 LEU HA . 52581 5 6 . 1 . 1 4 4 LEU HB2 H 1 1.391 0.020 . 1 . . . . . 4 LEU HB2 . 52581 5 7 . 1 . 1 4 4 LEU HB3 H 1 1.391 0.020 . 1 . . . . . 4 LEU HB3 . 52581 5 8 . 1 . 1 4 4 LEU HG H 1 1.297 0.020 . 1 . . . . . 4 LEU HG . 52581 5 9 . 1 . 1 4 4 LEU HD11 H 1 0.794 0.020 . 1 . . . . . 4 LEU HD1 . 52581 5 10 . 1 . 1 4 4 LEU HD12 H 1 0.794 0.020 . 1 . . . . . 4 LEU HD1 . 52581 5 11 . 1 . 1 4 4 LEU HD13 H 1 0.794 0.020 . 1 . . . . . 4 LEU HD1 . 52581 5 12 . 1 . 1 4 4 LEU HD21 H 1 0.794 0.020 . 1 . . . . . 4 LEU HD2 . 52581 5 13 . 1 . 1 4 4 LEU HD22 H 1 0.794 0.020 . 1 . . . . . 4 LEU HD2 . 52581 5 14 . 1 . 1 4 4 LEU HD23 H 1 0.794 0.020 . 1 . . . . . 4 LEU HD2 . 52581 5 15 . 1 . 1 5 5 TYR H H 1 8.220 0.020 . 1 . . . . . 5 TYR H . 52581 5 16 . 1 . 1 5 5 TYR HA H 1 4.532 0.020 . 1 . . . . . 5 TYR HA . 52581 5 17 . 1 . 1 5 5 TYR HB2 H 1 2.870 0.020 . 2 . . . . . 5 TYR HB2 . 52581 5 18 . 1 . 1 5 5 TYR HB3 H 1 3.049 0.020 . 2 . . . . . 5 TYR HB3 . 52581 5 19 . 1 . 1 5 5 TYR HD1 H 1 7.023 0.020 . 3 . . . . . 5 TYR HD1 . 52581 5 20 . 1 . 1 5 5 TYR HD2 H 1 7.014 0.020 . 3 . . . . . 5 TYR HD2 . 52581 5 21 . 1 . 1 6 6 GLY H H 1 8.229 0.020 . 1 . . . . . 6 GLY H . 52581 5 22 . 1 . 1 6 6 GLY HA2 H 1 3.826 0.020 . 1 . . . . . 6 GLY HA2 . 52581 5 23 . 1 . 1 6 6 GLY HA3 H 1 3.826 0.020 . 1 . . . . . 6 GLY HA3 . 52581 5 24 . 1 . 1 7 7 ALA H H 1 8.191 0.020 . 1 . . . . . 7 ALA H . 52581 5 25 . 1 . 1 7 7 ALA HA H 1 4.245 0.020 . 1 . . . . . 7 ALA HA . 52581 5 26 . 1 . 1 7 7 ALA HB1 H 1 1.346 0.020 . 1 . . . . . 7 ALA HB . 52581 5 27 . 1 . 1 7 7 ALA HB2 H 1 1.346 0.020 . 1 . . . . . 7 ALA HB . 52581 5 28 . 1 . 1 7 7 ALA HB3 H 1 1.346 0.020 . 1 . . . . . 7 ALA HB . 52581 5 29 . 1 . 1 8 8 GLY H H 1 8.380 0.020 . 1 . . . . . 8 GLY H . 52581 5 30 . 1 . 1 8 8 GLY HA2 H 1 3.863 0.020 . 1 . . . . . 8 GLY HA2 . 52581 5 31 . 1 . 1 8 8 GLY HA3 H 1 3.863 0.020 . 1 . . . . . 8 GLY HA3 . 52581 5 32 . 1 . 1 9 9 PHE H H 1 8.021 0.020 . 1 . . . . . 9 PHE H . 52581 5 33 . 1 . 1 9 9 PHE HA H 1 4.545 0.020 . 1 . . . . . 9 PHE HA . 52581 5 34 . 1 . 1 9 9 PHE HB2 H 1 2.982 0.020 . 2 . . . . . 9 PHE HB2 . 52581 5 35 . 1 . 1 9 9 PHE HB3 H 1 3.067 0.020 . 2 . . . . . 9 PHE HB3 . 52581 5 36 . 1 . 1 9 9 PHE HD1 H 1 7.163 0.020 . 1 . . . . . 9 PHE HD1 . 52581 5 37 . 1 . 1 9 9 PHE HD2 H 1 7.163 0.020 . 1 . . . . . 9 PHE HD2 . 52581 5 38 . 1 . 1 9 9 PHE HE1 H 1 7.257 0.020 . 1 . . . . . 9 PHE HE1 . 52581 5 39 . 1 . 1 9 9 PHE HE2 H 1 7.257 0.020 . 1 . . . . . 9 PHE HE2 . 52581 5 40 . 1 . 1 10 10 ALA H H 1 8.300 0.020 . 1 . . . . . 10 ALA H . 52581 5 41 . 1 . 1 10 10 ALA HA H 1 4.233 0.020 . 1 . . . . . 10 ALA HA . 52581 5 42 . 1 . 1 10 10 ALA HB1 H 1 1.287 0.020 . 1 . . . . . 10 ALA HB . 52581 5 43 . 1 . 1 10 10 ALA HB2 H 1 1.287 0.020 . 1 . . . . . 10 ALA HB . 52581 5 44 . 1 . 1 10 10 ALA HB3 H 1 1.287 0.020 . 1 . . . . . 10 ALA HB . 52581 5 45 . 1 . 1 11 11 GLY H H 1 7.732 0.020 . 1 . . . . . 11 GLY H . 52581 5 46 . 1 . 1 11 11 GLY HA2 H 1 3.825 0.020 . 1 . . . . . 11 GLY HA2 . 52581 5 47 . 1 . 1 11 11 GLY HA3 H 1 3.825 0.020 . 1 . . . . . 11 GLY HA3 . 52581 5 48 . 1 . 1 12 12 HIS H H 1 8.210 0.020 . 1 . . . . . 12 HIS H . 52581 5 49 . 1 . 1 12 12 HIS HA H 1 4.634 0.020 . 1 . . . . . 12 HIS HA . 52581 5 50 . 1 . 1 12 12 HIS HB2 H 1 3.080 0.020 . 2 . . . . . 12 HIS HB2 . 52581 5 51 . 1 . 1 12 12 HIS HB3 H 1 3.198 0.020 . 2 . . . . . 12 HIS HB3 . 52581 5 52 . 1 . 1 12 12 HIS HD2 H 1 7.118 0.020 . 1 . . . . . 12 HIS HD2 . 52581 5 53 . 1 . 1 13 13 GLY H H 1 8.489 0.020 . 1 . . . . . 13 GLY H . 52581 5 54 . 1 . 1 13 13 GLY HA2 H 1 3.886 0.020 . 1 . . . . . 13 GLY HA2 . 52581 5 55 . 1 . 1 13 13 GLY HA3 H 1 3.886 0.020 . 1 . . . . . 13 GLY HA3 . 52581 5 56 . 1 . 1 14 14 LEU H H 1 8.179 0.020 . 1 . . . . . 14 LEU H . 52581 5 57 . 1 . 1 14 14 LEU HA H 1 4.273 0.020 . 1 . . . . . 14 LEU HA . 52581 5 58 . 1 . 1 14 14 LEU HB2 H 1 1.510 0.020 . 1 . . . . . 14 LEU HB2 . 52581 5 59 . 1 . 1 14 14 LEU HB3 H 1 1.510 0.020 . 1 . . . . . 14 LEU HB3 . 52581 5 60 . 1 . 1 14 14 LEU HG H 1 1.438 0.020 . 1 . . . . . 14 LEU HG . 52581 5 61 . 1 . 1 14 14 LEU HD11 H 1 0.798 0.020 . 1 . . . . . 14 LEU HD1 . 52581 5 62 . 1 . 1 14 14 LEU HD12 H 1 0.798 0.020 . 1 . . . . . 14 LEU HD1 . 52581 5 63 . 1 . 1 14 14 LEU HD13 H 1 0.798 0.020 . 1 . . . . . 14 LEU HD1 . 52581 5 64 . 1 . 1 14 14 LEU HD21 H 1 0.798 0.020 . 1 . . . . . 14 LEU HD2 . 52581 5 65 . 1 . 1 14 14 LEU HD22 H 1 0.798 0.020 . 1 . . . . . 14 LEU HD2 . 52581 5 66 . 1 . 1 14 14 LEU HD23 H 1 0.798 0.020 . 1 . . . . . 14 LEU HD2 . 52581 5 67 . 1 . 1 15 15 HIS H H 1 8.430 0.020 . 1 . . . . . 15 HIS H . 52581 5 68 . 1 . 1 15 15 HIS HA H 1 4.624 0.020 . 1 . . . . . 15 HIS HA . 52581 5 69 . 1 . 1 15 15 HIS HB2 H 1 3.056 0.020 . 2 . . . . . 15 HIS HB2 . 52581 5 70 . 1 . 1 15 15 HIS HB3 H 1 3.189 0.020 . 2 . . . . . 15 HIS HB3 . 52581 5 71 . 1 . 1 15 15 HIS HD2 H 1 7.104 0.020 . 1 . . . . . 15 HIS HD2 . 52581 5 72 . 1 . 1 16 16 GLY H H 1 8.289 0.020 . 1 . . . . . 16 GLY H . 52581 5 73 . 1 . 1 16 16 GLY HA2 H 1 3.854 0.020 . 1 . . . . . 16 GLY HA2 . 52581 5 74 . 1 . 1 16 16 GLY HA3 H 1 3.854 0.020 . 1 . . . . . 16 GLY HA3 . 52581 5 75 . 1 . 1 17 17 PHE H H 1 8.160 0.020 . 1 . . . . . 17 PHE H . 52581 5 76 . 1 . 1 17 17 PHE HA H 1 4.566 0.020 . 1 . . . . . 17 PHE HA . 52581 5 77 . 1 . 1 17 17 PHE HB2 H 1 2.982 0.020 . 2 . . . . . 17 PHE HB2 . 52581 5 78 . 1 . 1 17 17 PHE HB3 H 1 3.080 0.020 . 2 . . . . . 17 PHE HB3 . 52581 5 79 . 1 . 1 17 17 PHE HD1 H 1 7.203 0.020 . 1 . . . . . 17 PHE HD1 . 52581 5 80 . 1 . 1 17 17 PHE HD2 H 1 7.203 0.020 . 1 . . . . . 17 PHE HD2 . 52581 5 81 . 1 . 1 17 17 PHE HE1 H 1 7.295 0.020 . 1 . . . . . 17 PHE HE1 . 52581 5 82 . 1 . 1 17 17 PHE HE2 H 1 7.295 0.020 . 1 . . . . . 17 PHE HE2 . 52581 5 83 . 1 . 1 18 18 ALA H H 1 8.349 0.020 . 1 . . . . . 18 ALA H . 52581 5 84 . 1 . 1 18 18 ALA HA H 1 4.250 0.020 . 1 . . . . . 18 ALA HA . 52581 5 85 . 1 . 1 18 18 ALA HB1 H 1 1.293 0.020 . 1 . . . . . 18 ALA HB . 52581 5 86 . 1 . 1 18 18 ALA HB2 H 1 1.293 0.020 . 1 . . . . . 18 ALA HB . 52581 5 87 . 1 . 1 18 18 ALA HB3 H 1 1.293 0.020 . 1 . . . . . 18 ALA HB . 52581 5 88 . 1 . 1 19 19 GLY H H 1 7.841 0.020 . 1 . . . . . 19 GLY H . 52581 5 89 . 1 . 1 19 19 GLY HA2 H 1 3.795 0.020 . 1 . . . . . 19 GLY HA2 . 52581 5 90 . 1 . 1 19 19 GLY HA3 H 1 3.795 0.020 . 1 . . . . . 19 GLY HA3 . 52581 5 91 . 1 . 1 20 20 HIS H H 1 8.220 0.020 . 1 . . . . . 20 HIS H . 52581 5 92 . 1 . 1 20 20 HIS HA H 1 4.638 0.020 . 1 . . . . . 20 HIS HA . 52581 5 93 . 1 . 1 20 20 HIS HB2 H 1 3.088 0.020 . 2 . . . . . 20 HIS HB2 . 52581 5 94 . 1 . 1 20 20 HIS HB3 H 1 3.219 0.020 . 2 . . . . . 20 HIS HB3 . 52581 5 95 . 1 . 1 20 20 HIS HD2 H 1 7.134 0.020 . 1 . . . . . 20 HIS HD2 . 52581 5 96 . 1 . 1 21 21 GLY H H 1 8.439 0.020 . 1 . . . . . 21 GLY H . 52581 5 97 . 1 . 1 21 21 GLY HA2 H 1 3.885 0.020 . 1 . . . . . 21 GLY HA2 . 52581 5 98 . 1 . 1 21 21 GLY HA3 H 1 3.885 0.020 . 1 . . . . . 21 GLY HA3 . 52581 5 99 . 1 . 1 22 22 LEU H H 1 8.100 0.020 . 1 . . . . . 22 LEU H . 52581 5 100 . 1 . 1 22 22 LEU HA H 1 4.257 0.020 . 1 . . . . . 22 LEU HA . 52581 5 101 . 1 . 1 22 22 LEU HB2 H 1 1.445 0.020 . 1 . . . . . 22 LEU HB2 . 52581 5 102 . 1 . 1 22 22 LEU HB3 H 1 1.445 0.020 . 1 . . . . . 22 LEU HB3 . 52581 5 103 . 1 . 1 22 22 LEU HG H 1 1.402 0.020 . 1 . . . . . 22 LEU HG . 52581 5 104 . 1 . 1 22 22 LEU HD11 H 1 0.816 0.020 . 1 . . . . . 22 LEU HD1 . 52581 5 105 . 1 . 1 22 22 LEU HD12 H 1 0.816 0.020 . 1 . . . . . 22 LEU HD1 . 52581 5 106 . 1 . 1 22 22 LEU HD13 H 1 0.816 0.020 . 1 . . . . . 22 LEU HD1 . 52581 5 107 . 1 . 1 22 22 LEU HD21 H 1 0.816 0.020 . 1 . . . . . 22 LEU HD2 . 52581 5 108 . 1 . 1 22 22 LEU HD22 H 1 0.816 0.020 . 1 . . . . . 22 LEU HD2 . 52581 5 109 . 1 . 1 22 22 LEU HD23 H 1 0.816 0.020 . 1 . . . . . 22 LEU HD2 . 52581 5 110 . 1 . 1 23 23 TYR H H 1 7.602 0.020 . 1 . . . . . 23 TYR H . 52581 5 111 . 1 . 1 23 23 TYR HA H 1 4.382 0.020 . 1 . . . . . 23 TYR HA . 52581 5 112 . 1 . 1 23 23 TYR HB2 H 1 2.842 0.020 . 2 . . . . . 23 TYR HB2 . 52581 5 113 . 1 . 1 23 23 TYR HB3 H 1 3.073 0.020 . 2 . . . . . 23 TYR HB3 . 52581 5 114 . 1 . 1 23 23 TYR HD1 H 1 7.054 0.020 . 3 . . . . . 23 TYR HD1 . 52581 5 115 . 1 . 1 23 23 TYR HD2 H 1 7.044 0.020 . 3 . . . . . 23 TYR HD2 . 52581 5 stop_ save_ ################################### # 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_6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_6 _Assigned_chem_shift_list.Entry_ID 52581 _Assigned_chem_shift_list.ID 6 _Assigned_chem_shift_list.Name 'Assigned chemical shifts for HBpep GY23 at pH 6.7' _Assigned_chem_shift_list.Sample_condition_list_ID 6 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_6 _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 6 '2D 1H-1H NOESY' . . . 52581 6 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 . . 52581 6 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 3 3 GLY H H 1 8.523 0.020 . 1 . . . . . 3 GLY H . 52581 6 2 . 1 . 1 3 3 GLY HA2 H 1 3.872 0.020 . 1 . . . . . 3 GLY HA2 . 52581 6 3 . 1 . 1 3 3 GLY HA3 H 1 3.872 0.020 . 1 . . . . . 3 GLY HA3 . 52581 6 4 . 1 . 1 4 4 LEU H H 1 8.214 0.020 . 1 . . . . . 4 LEU H . 52581 6 5 . 1 . 1 4 4 LEU HA H 1 4.202 0.020 . 1 . . . . . 4 LEU HA . 52581 6 6 . 1 . 1 4 4 LEU HB2 H 1 1.380 0.020 . 1 . . . . . 4 LEU HB2 . 52581 6 7 . 1 . 1 4 4 LEU HB3 H 1 1.380 0.020 . 1 . . . . . 4 LEU HB3 . 52581 6 8 . 1 . 1 4 4 LEU HG H 1 1.288 0.020 . 1 . . . . . 4 LEU HG . 52581 6 9 . 1 . 1 4 4 LEU HD11 H 1 0.784 0.020 . 1 . . . . . 4 LEU HD1 . 52581 6 10 . 1 . 1 4 4 LEU HD12 H 1 0.784 0.020 . 1 . . . . . 4 LEU HD1 . 52581 6 11 . 1 . 1 4 4 LEU HD13 H 1 0.784 0.020 . 1 . . . . . 4 LEU HD1 . 52581 6 12 . 1 . 1 4 4 LEU HD21 H 1 0.784 0.020 . 1 . . . . . 4 LEU HD2 . 52581 6 13 . 1 . 1 4 4 LEU HD22 H 1 0.784 0.020 . 1 . . . . . 4 LEU HD2 . 52581 6 14 . 1 . 1 4 4 LEU HD23 H 1 0.784 0.020 . 1 . . . . . 4 LEU HD2 . 52581 6 15 . 1 . 1 5 5 TYR H H 1 8.217 0.020 . 1 . . . . . 5 TYR H . 52581 6 16 . 1 . 1 5 5 TYR HA H 1 4.527 0.020 . 1 . . . . . 5 TYR HA . 52581 6 17 . 1 . 1 5 5 TYR HB2 H 1 2.854 0.020 . 2 . . . . . 5 TYR HB2 . 52581 6 18 . 1 . 1 5 5 TYR HB3 H 1 3.043 0.020 . 2 . . . . . 5 TYR HB3 . 52581 6 19 . 1 . 1 5 5 TYR HD1 H 1 7.019 0.020 . 3 . . . . . 5 TYR HD1 . 52581 6 20 . 1 . 1 5 5 TYR HD2 H 1 7.009 0.020 . 3 . . . . . 5 TYR HD2 . 52581 6 21 . 1 . 1 5 5 TYR HE1 H 1 6.770 0.020 . 1 . . . . . 5 TYR HE1 . 52581 6 22 . 1 . 1 5 5 TYR HE2 H 1 6.770 0.020 . 1 . . . . . 5 TYR HE2 . 52581 6 23 . 1 . 1 6 6 GLY H H 1 8.211 0.020 . 1 . . . . . 6 GLY H . 52581 6 24 . 1 . 1 6 6 GLY HA2 H 1 3.816 0.020 . 1 . . . . . 6 GLY HA2 . 52581 6 25 . 1 . 1 6 6 GLY HA3 H 1 3.816 0.020 . 1 . . . . . 6 GLY HA3 . 52581 6 26 . 1 . 1 7 7 ALA H H 1 8.186 0.020 . 1 . . . . . 7 ALA H . 52581 6 27 . 1 . 1 7 7 ALA HA H 1 4.248 0.020 . 1 . . . . . 7 ALA HA . 52581 6 28 . 1 . 1 7 7 ALA HB1 H 1 1.341 0.020 . 1 . . . . . 7 ALA HB . 52581 6 29 . 1 . 1 7 7 ALA HB2 H 1 1.341 0.020 . 1 . . . . . 7 ALA HB . 52581 6 30 . 1 . 1 7 7 ALA HB3 H 1 1.341 0.020 . 1 . . . . . 7 ALA HB . 52581 6 31 . 1 . 1 8 8 GLY H H 1 8.385 0.020 . 1 . . . . . 8 GLY H . 52581 6 32 . 1 . 1 8 8 GLY HA2 H 1 3.813 0.020 . 1 . . . . . 8 GLY HA2 . 52581 6 33 . 1 . 1 8 8 GLY HA3 H 1 3.813 0.020 . 1 . . . . . 8 GLY HA3 . 52581 6 34 . 1 . 1 9 9 PHE H H 1 8.015 0.020 . 1 . . . . . 9 PHE H . 52581 6 35 . 1 . 1 9 9 PHE HA H 1 4.538 0.020 . 1 . . . . . 9 PHE HA . 52581 6 36 . 1 . 1 9 9 PHE HB2 H 1 2.974 0.020 . 2 . . . . . 9 PHE HB2 . 52581 6 37 . 1 . 1 9 9 PHE HB3 H 1 3.056 0.020 . 2 . . . . . 9 PHE HB3 . 52581 6 38 . 1 . 1 9 9 PHE HD1 H 1 7.159 0.020 . 1 . . . . . 9 PHE HD1 . 52581 6 39 . 1 . 1 9 9 PHE HD2 H 1 7.159 0.020 . 1 . . . . . 9 PHE HD2 . 52581 6 40 . 1 . 1 9 9 PHE HE1 H 1 7.250 0.020 . 1 . . . . . 9 PHE HE1 . 52581 6 41 . 1 . 1 9 9 PHE HE2 H 1 7.250 0.020 . 1 . . . . . 9 PHE HE2 . 52581 6 42 . 1 . 1 10 10 ALA H H 1 8.294 0.020 . 1 . . . . . 10 ALA H . 52581 6 43 . 1 . 1 10 10 ALA HA H 1 4.229 0.020 . 1 . . . . . 10 ALA HA . 52581 6 44 . 1 . 1 10 10 ALA HB1 H 1 1.278 0.020 . 1 . . . . . 10 ALA HB . 52581 6 45 . 1 . 1 10 10 ALA HB2 H 1 1.278 0.020 . 1 . . . . . 10 ALA HB . 52581 6 46 . 1 . 1 10 10 ALA HB3 H 1 1.278 0.020 . 1 . . . . . 10 ALA HB . 52581 6 47 . 1 . 1 11 11 GLY H H 1 7.689 0.020 . 1 . . . . . 11 GLY H . 52581 6 48 . 1 . 1 11 11 GLY HA2 H 1 3.812 0.020 . 1 . . . . . 11 GLY HA2 . 52581 6 49 . 1 . 1 11 11 GLY HA3 H 1 3.812 0.020 . 1 . . . . . 11 GLY HA3 . 52581 6 50 . 1 . 1 12 12 HIS H H 1 8.165 0.020 . 1 . . . . . 12 HIS H . 52581 6 51 . 1 . 1 12 12 HIS HA H 1 4.607 0.020 . 1 . . . . . 12 HIS HA . 52581 6 52 . 1 . 1 12 12 HIS HB2 H 1 3.054 0.020 . 2 . . . . . 12 HIS HB2 . 52581 6 53 . 1 . 1 12 12 HIS HB3 H 1 3.163 0.020 . 2 . . . . . 12 HIS HB3 . 52581 6 54 . 1 . 1 12 12 HIS HD2 H 1 7.059 0.020 . 1 . . . . . 12 HIS HD2 . 52581 6 55 . 1 . 1 13 13 GLY H H 1 8.466 0.020 . 1 . . . . . 13 GLY H . 52581 6 56 . 1 . 1 13 13 GLY HA2 H 1 3.871 0.020 . 1 . . . . . 13 GLY HA2 . 52581 6 57 . 1 . 1 13 13 GLY HA3 H 1 3.871 0.020 . 1 . . . . . 13 GLY HA3 . 52581 6 58 . 1 . 1 14 14 LEU H H 1 8.174 0.020 . 1 . . . . . 14 LEU H . 52581 6 59 . 1 . 1 14 14 LEU HA H 1 4.269 0.020 . 1 . . . . . 14 LEU HA . 52581 6 60 . 1 . 1 14 14 LEU HB2 H 1 1.499 0.020 . 1 . . . . . 14 LEU HB2 . 52581 6 61 . 1 . 1 14 14 LEU HB3 H 1 1.499 0.020 . 1 . . . . . 14 LEU HB3 . 52581 6 62 . 1 . 1 14 14 LEU HG H 1 1.429 0.020 . 1 . . . . . 14 LEU HG . 52581 6 63 . 1 . 1 14 14 LEU HD11 H 1 0.798 0.020 . 1 . . . . . 14 LEU HD1 . 52581 6 64 . 1 . 1 14 14 LEU HD12 H 1 0.798 0.020 . 1 . . . . . 14 LEU HD1 . 52581 6 65 . 1 . 1 14 14 LEU HD13 H 1 0.798 0.020 . 1 . . . . . 14 LEU HD1 . 52581 6 66 . 1 . 1 14 14 LEU HD21 H 1 0.798 0.020 . 1 . . . . . 14 LEU HD2 . 52581 6 67 . 1 . 1 14 14 LEU HD22 H 1 0.798 0.020 . 1 . . . . . 14 LEU HD2 . 52581 6 68 . 1 . 1 14 14 LEU HD23 H 1 0.798 0.020 . 1 . . . . . 14 LEU HD2 . 52581 6 69 . 1 . 1 15 15 HIS H H 1 8.374 0.020 . 1 . . . . . 15 HIS H . 52581 6 70 . 1 . 1 15 15 HIS HA H 1 4.598 0.020 . 1 . . . . . 15 HIS HA . 52581 6 71 . 1 . 1 15 15 HIS HB2 H 1 3.032 0.020 . 2 . . . . . 15 HIS HB2 . 52581 6 72 . 1 . 1 15 15 HIS HB3 H 1 3.153 0.020 . 2 . . . . . 15 HIS HB3 . 52581 6 73 . 1 . 1 15 15 HIS HD2 H 1 7.049 0.020 . 1 . . . . . 15 HIS HD2 . 52581 6 74 . 1 . 1 16 16 GLY H H 1 8.254 0.020 . 1 . . . . . 16 GLY H . 52581 6 75 . 1 . 1 16 16 GLY HA2 H 1 3.853 0.020 . 1 . . . . . 16 GLY HA2 . 52581 6 76 . 1 . 1 16 16 GLY HA3 H 1 3.853 0.020 . 1 . . . . . 16 GLY HA3 . 52581 6 77 . 1 . 1 17 17 PHE H H 1 8.154 0.020 . 1 . . . . . 17 PHE H . 52581 6 78 . 1 . 1 17 17 PHE HA H 1 4.557 0.020 . 1 . . . . . 17 PHE HA . 52581 6 79 . 1 . 1 17 17 PHE HB2 H 1 2.976 0.020 . 2 . . . . . 17 PHE HB2 . 52581 6 80 . 1 . 1 17 17 PHE HB3 H 1 3.075 0.020 . 2 . . . . . 17 PHE HB3 . 52581 6 81 . 1 . 1 17 17 PHE HD1 H 1 7.198 0.020 . 1 . . . . . 17 PHE HD1 . 52581 6 82 . 1 . 1 17 17 PHE HD2 H 1 7.198 0.020 . 1 . . . . . 17 PHE HD2 . 52581 6 83 . 1 . 1 17 17 PHE HE1 H 1 7.287 0.020 . 1 . . . . . 17 PHE HE1 . 52581 6 84 . 1 . 1 17 17 PHE HE2 H 1 7.287 0.020 . 1 . . . . . 17 PHE HE2 . 52581 6 85 . 1 . 1 18 18 ALA H H 1 8.345 0.020 . 1 . . . . . 18 ALA H . 52581 6 86 . 1 . 1 18 18 ALA HA H 1 4.247 0.020 . 1 . . . . . 18 ALA HA . 52581 6 87 . 1 . 1 18 18 ALA HB1 H 1 1.291 0.020 . 1 . . . . . 18 ALA HB . 52581 6 88 . 1 . 1 18 18 ALA HB2 H 1 1.291 0.020 . 1 . . . . . 18 ALA HB . 52581 6 89 . 1 . 1 18 18 ALA HB3 H 1 1.291 0.020 . 1 . . . . . 18 ALA HB . 52581 6 90 . 1 . 1 19 19 GLY H H 1 7.806 0.020 . 1 . . . . . 19 GLY H . 52581 6 91 . 1 . 1 19 19 GLY HA2 H 1 3.786 0.020 . 1 . . . . . 19 GLY HA2 . 52581 6 92 . 1 . 1 19 19 GLY HA3 H 1 3.786 0.020 . 1 . . . . . 19 GLY HA3 . 52581 6 93 . 1 . 1 20 20 HIS H H 1 8.155 0.020 . 1 . . . . . 20 HIS H . 52581 6 94 . 1 . 1 20 20 HIS HA H 1 4.617 0.020 . 1 . . . . . 20 HIS HA . 52581 6 95 . 1 . 1 20 20 HIS HB2 H 1 3.063 0.020 . 2 . . . . . 20 HIS HB2 . 52581 6 96 . 1 . 1 20 20 HIS HB3 H 1 3.182 0.020 . 2 . . . . . 20 HIS HB3 . 52581 6 97 . 1 . 1 20 20 HIS HD2 H 1 7.079 0.020 . 1 . . . . . 20 HIS HD2 . 52581 6 98 . 1 . 1 21 21 GLY H H 1 8.416 0.020 . 1 . . . . . 21 GLY H . 52581 6 99 . 1 . 1 21 21 GLY HA2 H 1 3.871 0.020 . 1 . . . . . 21 GLY HA2 . 52581 6 100 . 1 . 1 21 21 GLY HA3 H 1 3.871 0.020 . 1 . . . . . 21 GLY HA3 . 52581 6 101 . 1 . 1 22 22 LEU H H 1 8.105 0.020 . 1 . . . . . 22 LEU H . 52581 6 102 . 1 . 1 22 22 LEU HA H 1 4.258 0.020 . 1 . . . . . 22 LEU HA . 52581 6 103 . 1 . 1 22 22 LEU HB2 H 1 1.449 0.020 . 1 . . . . . 22 LEU HB2 . 52581 6 104 . 1 . 1 22 22 LEU HB3 H 1 1.449 0.020 . 1 . . . . . 22 LEU HB3 . 52581 6 105 . 1 . 1 22 22 LEU HG H 1 1.438 0.020 . 1 . . . . . 22 LEU HG . 52581 6 106 . 1 . 1 22 22 LEU HD11 H 1 0.805 0.020 . 1 . . . . . 22 LEU HD1 . 52581 6 107 . 1 . 1 22 22 LEU HD12 H 1 0.805 0.020 . 1 . . . . . 22 LEU HD1 . 52581 6 108 . 1 . 1 22 22 LEU HD13 H 1 0.805 0.020 . 1 . . . . . 22 LEU HD1 . 52581 6 109 . 1 . 1 22 22 LEU HD21 H 1 0.805 0.020 . 1 . . . . . 22 LEU HD2 . 52581 6 110 . 1 . 1 22 22 LEU HD22 H 1 0.805 0.020 . 1 . . . . . 22 LEU HD2 . 52581 6 111 . 1 . 1 22 22 LEU HD23 H 1 0.805 0.020 . 1 . . . . . 22 LEU HD2 . 52581 6 112 . 1 . 1 23 23 TYR H H 1 7.595 0.020 . 1 . . . . . 23 TYR H . 52581 6 113 . 1 . 1 23 23 TYR HA H 1 4.378 0.020 . 1 . . . . . 23 TYR HA . 52581 6 114 . 1 . 1 23 23 TYR HB2 H 1 2.835 0.020 . 2 . . . . . 23 TYR HB2 . 52581 6 115 . 1 . 1 23 23 TYR HB3 H 1 3.074 0.020 . 2 . . . . . 23 TYR HB3 . 52581 6 116 . 1 . 1 23 23 TYR HD1 H 1 7.048 0.020 . 3 . . . . . 23 TYR HD1 . 52581 6 117 . 1 . 1 23 23 TYR HD2 H 1 7.039 0.020 . 3 . . . . . 23 TYR HD2 . 52581 6 118 . 1 . 1 23 23 TYR HE1 H 1 6.760 0.020 . 1 . . . . . 23 TYR HE1 . 52581 6 119 . 1 . 1 23 23 TYR HE2 H 1 6.760 0.020 . 1 . . . . . 23 TYR HE2 . 52581 6 stop_ save_ ################################### # 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_7 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_7 _Assigned_chem_shift_list.Entry_ID 52581 _Assigned_chem_shift_list.ID 7 _Assigned_chem_shift_list.Name 'Assigned chemical shifts for HBpep GY23 at pH 7.0' _Assigned_chem_shift_list.Sample_condition_list_ID 7 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_7 _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 7 '2D 1H-1H NOESY' . . . 52581 7 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 . . 52581 7 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 2 2 HIS HB3 H 1 3.016 0.020 . 1 . . . . . 2 HIS HB3 . 52581 7 2 . 1 . 1 3 3 GLY H H 1 8.496 0.020 . 1 . . . . . 3 GLY H . 52581 7 3 . 1 . 1 3 3 GLY HA2 H 1 3.864 0.020 . 1 . . . . . 3 GLY HA2 . 52581 7 4 . 1 . 1 3 3 GLY HA3 H 1 3.864 0.020 . 1 . . . . . 3 GLY HA3 . 52581 7 5 . 1 . 1 4 4 LEU H H 1 8.230 0.020 . 1 . . . . . 4 LEU H . 52581 7 6 . 1 . 1 4 4 LEU HA H 1 4.204 0.020 . 1 . . . . . 4 LEU HA . 52581 7 7 . 1 . 1 4 4 LEU HB2 H 1 1.390 0.020 . 1 . . . . . 4 LEU HB2 . 52581 7 8 . 1 . 1 4 4 LEU HB3 H 1 1.390 0.020 . 1 . . . . . 4 LEU HB3 . 52581 7 9 . 1 . 1 4 4 LEU HG H 1 1.284 0.020 . 1 . . . . . 4 LEU HG . 52581 7 10 . 1 . 1 4 4 LEU HD11 H 1 0.781 0.020 . 1 . . . . . 4 LEU HD1 . 52581 7 11 . 1 . 1 4 4 LEU HD12 H 1 0.781 0.020 . 1 . . . . . 4 LEU HD1 . 52581 7 12 . 1 . 1 4 4 LEU HD13 H 1 0.781 0.020 . 1 . . . . . 4 LEU HD1 . 52581 7 13 . 1 . 1 4 4 LEU HD21 H 1 0.781 0.020 . 1 . . . . . 4 LEU HD2 . 52581 7 14 . 1 . 1 4 4 LEU HD22 H 1 0.781 0.020 . 1 . . . . . 4 LEU HD2 . 52581 7 15 . 1 . 1 4 4 LEU HD23 H 1 0.781 0.020 . 1 . . . . . 4 LEU HD2 . 52581 7 16 . 1 . 1 5 5 TYR H H 1 8.203 0.020 . 1 . . . . . 5 TYR H . 52581 7 17 . 1 . 1 5 5 TYR HA H 1 4.525 0.020 . 1 . . . . . 5 TYR HA . 52581 7 18 . 1 . 1 5 5 TYR HB2 H 1 2.858 0.020 . 2 . . . . . 5 TYR HB2 . 52581 7 19 . 1 . 1 5 5 TYR HB3 H 1 3.039 0.020 . 2 . . . . . 5 TYR HB3 . 52581 7 20 . 1 . 1 5 5 TYR HD1 H 1 7.020 0.020 . 3 . . . . . 5 TYR HD1 . 52581 7 21 . 1 . 1 5 5 TYR HD2 H 1 7.011 0.020 . 3 . . . . . 5 TYR HD2 . 52581 7 22 . 1 . 1 6 6 GLY H H 1 8.215 0.020 . 1 . . . . . 6 GLY H . 52581 7 23 . 1 . 1 6 6 GLY HA2 H 1 3.825 0.020 . 1 . . . . . 6 GLY HA2 . 52581 7 24 . 1 . 1 6 6 GLY HA3 H 1 3.825 0.020 . 1 . . . . . 6 GLY HA3 . 52581 7 25 . 1 . 1 7 7 ALA H H 1 8.196 0.020 . 1 . . . . . 7 ALA H . 52581 7 26 . 1 . 1 7 7 ALA HA H 1 4.253 0.020 . 1 . . . . . 7 ALA HA . 52581 7 27 . 1 . 1 7 7 ALA HB1 H 1 1.341 0.020 . 1 . . . . . 7 ALA HB . 52581 7 28 . 1 . 1 7 7 ALA HB2 H 1 1.341 0.020 . 1 . . . . . 7 ALA HB . 52581 7 29 . 1 . 1 7 7 ALA HB3 H 1 1.341 0.020 . 1 . . . . . 7 ALA HB . 52581 7 30 . 1 . 1 8 8 GLY H H 1 8.385 0.020 . 1 . . . . . 8 GLY H . 52581 7 31 . 1 . 1 8 8 GLY HA2 H 1 3.813 0.020 . 1 . . . . . 8 GLY HA2 . 52581 7 32 . 1 . 1 8 8 GLY HA3 H 1 3.813 0.020 . 1 . . . . . 8 GLY HA3 . 52581 7 33 . 1 . 1 9 9 PHE H H 1 8.016 0.020 . 1 . . . . . 9 PHE H . 52581 7 34 . 1 . 1 9 9 PHE HA H 1 4.537 0.020 . 1 . . . . . 9 PHE HA . 52581 7 35 . 1 . 1 9 9 PHE HB2 H 1 3.053 0.020 . 2 . . . . . 9 PHE HB2 . 52581 7 36 . 1 . 1 9 9 PHE HB3 H 1 2.980 0.020 . 2 . . . . . 9 PHE HB3 . 52581 7 37 . 1 . 1 9 9 PHE HD1 H 1 7.160 0.020 . 1 . . . . . 9 PHE HD1 . 52581 7 38 . 1 . 1 9 9 PHE HD2 H 1 7.160 0.020 . 1 . . . . . 9 PHE HD2 . 52581 7 39 . 1 . 1 9 9 PHE HE1 H 1 7.247 0.020 . 1 . . . . . 9 PHE HE1 . 52581 7 40 . 1 . 1 9 9 PHE HE2 H 1 7.247 0.020 . 1 . . . . . 9 PHE HE2 . 52581 7 41 . 1 . 1 10 10 ALA H H 1 8.299 0.020 . 1 . . . . . 10 ALA H . 52581 7 42 . 1 . 1 10 10 ALA HA H 1 4.221 0.020 . 1 . . . . . 10 ALA HA . 52581 7 43 . 1 . 1 10 10 ALA HB1 H 1 1.282 0.020 . 1 . . . . . 10 ALA HB . 52581 7 44 . 1 . 1 10 10 ALA HB2 H 1 1.282 0.020 . 1 . . . . . 10 ALA HB . 52581 7 45 . 1 . 1 10 10 ALA HB3 H 1 1.282 0.020 . 1 . . . . . 10 ALA HB . 52581 7 46 . 1 . 1 11 11 GLY H H 1 7.668 0.020 . 1 . . . . . 11 GLY H . 52581 7 47 . 1 . 1 11 11 GLY HA2 H 1 3.745 0.020 . 1 . . . . . 11 GLY HA2 . 52581 7 48 . 1 . 1 11 11 GLY HA3 H 1 3.745 0.020 . 1 . . . . . 11 GLY HA3 . 52581 7 49 . 1 . 1 12 12 HIS H H 1 8.139 0.020 . 1 . . . . . 12 HIS H . 52581 7 50 . 1 . 1 12 12 HIS HA H 1 4.601 0.020 . 1 . . . . . 12 HIS HA . 52581 7 51 . 1 . 1 12 12 HIS HB2 H 1 3.160 0.020 . 2 . . . . . 12 HIS HB2 . 52581 7 52 . 1 . 1 12 12 HIS HB3 H 1 3.066 0.020 . 2 . . . . . 12 HIS HB3 . 52581 7 53 . 1 . 1 12 12 HIS HD2 H 1 7.050 0.020 . 1 . . . . . 12 HIS HD2 . 52581 7 54 . 1 . 1 13 13 GLY H H 1 8.397 0.020 . 1 . . . . . 13 GLY H . 52581 7 55 . 1 . 1 13 13 GLY HA2 H 1 3.875 0.020 . 1 . . . . . 13 GLY HA2 . 52581 7 56 . 1 . 1 13 13 GLY HA3 H 1 3.875 0.020 . 1 . . . . . 13 GLY HA3 . 52581 7 57 . 1 . 1 14 14 LEU H H 1 8.181 0.020 . 1 . . . . . 14 LEU H . 52581 7 58 . 1 . 1 14 14 LEU HA H 1 4.272 0.020 . 1 . . . . . 14 LEU HA . 52581 7 59 . 1 . 1 14 14 LEU HB2 H 1 1.496 0.020 . 1 . . . . . 14 LEU HB2 . 52581 7 60 . 1 . 1 14 14 LEU HB3 H 1 1.496 0.020 . 1 . . . . . 14 LEU HB3 . 52581 7 61 . 1 . 1 14 14 LEU HG H 1 1.430 0.020 . 1 . . . . . 14 LEU HG . 52581 7 62 . 1 . 1 14 14 LEU HD11 H 1 0.801 0.020 . 1 . . . . . 14 LEU HD1 . 52581 7 63 . 1 . 1 14 14 LEU HD12 H 1 0.801 0.020 . 1 . . . . . 14 LEU HD1 . 52581 7 64 . 1 . 1 14 14 LEU HD13 H 1 0.801 0.020 . 1 . . . . . 14 LEU HD1 . 52581 7 65 . 1 . 1 14 14 LEU HD21 H 1 0.801 0.020 . 1 . . . . . 14 LEU HD2 . 52581 7 66 . 1 . 1 14 14 LEU HD22 H 1 0.801 0.020 . 1 . . . . . 14 LEU HD2 . 52581 7 67 . 1 . 1 14 14 LEU HD23 H 1 0.801 0.020 . 1 . . . . . 14 LEU HD2 . 52581 7 68 . 1 . 1 15 15 HIS H H 1 8.338 0.020 . 1 . . . . . 15 HIS H . 52581 7 69 . 1 . 1 15 15 HIS HA H 1 4.592 0.020 . 1 . . . . . 15 HIS HA . 52581 7 70 . 1 . 1 15 15 HIS HB2 H 1 3.128 0.020 . 2 . . . . . 15 HIS HB2 . 52581 7 71 . 1 . 1 15 15 HIS HB3 H 1 3.018 0.020 . 2 . . . . . 15 HIS HB3 . 52581 7 72 . 1 . 1 15 15 HIS HD2 H 1 7.015 0.020 . 1 . . . . . 15 HIS HD2 . 52581 7 73 . 1 . 1 16 16 GLY H H 1 8.249 0.020 . 1 . . . . . 16 GLY H . 52581 7 74 . 1 . 1 16 16 GLY HA2 H 1 3.848 0.020 . 1 . . . . . 16 GLY HA2 . 52581 7 75 . 1 . 1 16 16 GLY HA3 H 1 3.848 0.020 . 1 . . . . . 16 GLY HA3 . 52581 7 76 . 1 . 1 17 17 PHE H H 1 8.151 0.020 . 1 . . . . . 17 PHE H . 52581 7 77 . 1 . 1 17 17 PHE HA H 1 4.561 0.020 . 1 . . . . . 17 PHE HA . 52581 7 78 . 1 . 1 17 17 PHE HB2 H 1 3.076 0.020 . 2 . . . . . 17 PHE HB2 . 52581 7 79 . 1 . 1 17 17 PHE HB3 H 1 2.978 0.020 . 2 . . . . . 17 PHE HB3 . 52581 7 80 . 1 . 1 17 17 PHE HD1 H 1 7.193 0.020 . 1 . . . . . 17 PHE HD1 . 52581 7 81 . 1 . 1 17 17 PHE HD2 H 1 7.193 0.020 . 1 . . . . . 17 PHE HD2 . 52581 7 82 . 1 . 1 17 17 PHE HE1 H 1 7.285 0.020 . 1 . . . . . 17 PHE HE1 . 52581 7 83 . 1 . 1 17 17 PHE HE2 H 1 7.285 0.020 . 1 . . . . . 17 PHE HE2 . 52581 7 84 . 1 . 1 18 18 ALA H H 1 8.343 0.020 . 1 . . . . . 18 ALA H . 52581 7 85 . 1 . 1 18 18 ALA HA H 1 4.243 0.020 . 1 . . . . . 18 ALA HA . 52581 7 86 . 1 . 1 18 18 ALA HB1 H 1 1.292 0.020 . 1 . . . . . 18 ALA HB . 52581 7 87 . 1 . 1 18 18 ALA HB2 H 1 1.292 0.020 . 1 . . . . . 18 ALA HB . 52581 7 88 . 1 . 1 18 18 ALA HB3 H 1 1.292 0.020 . 1 . . . . . 18 ALA HB . 52581 7 89 . 1 . 1 19 19 GLY H H 1 7.787 0.020 . 1 . . . . . 19 GLY H . 52581 7 90 . 1 . 1 19 19 GLY HA2 H 1 3.775 0.020 . 1 . . . . . 19 GLY HA2 . 52581 7 91 . 1 . 1 19 19 GLY HA3 H 1 3.775 0.020 . 1 . . . . . 19 GLY HA3 . 52581 7 92 . 1 . 1 20 20 HIS H H 1 8.128 0.020 . 1 . . . . . 20 HIS H . 52581 7 93 . 1 . 1 20 20 HIS HA H 1 4.601 0.020 . 1 . . . . . 20 HIS HA . 52581 7 94 . 1 . 1 20 20 HIS HB2 H 1 3.156 0.020 . 2 . . . . . 20 HIS HB2 . 52581 7 95 . 1 . 1 20 20 HIS HB3 H 1 3.055 0.020 . 2 . . . . . 20 HIS HB3 . 52581 7 96 . 1 . 1 20 20 HIS HD2 H 1 7.030 0.020 . 1 . . . . . 20 HIS HD2 . 52581 7 97 . 1 . 1 21 21 GLY H H 1 8.371 0.020 . 1 . . . . . 21 GLY H . 52581 7 98 . 1 . 1 21 21 GLY HA2 H 1 3.865 0.020 . 1 . . . . . 21 GLY HA2 . 52581 7 99 . 1 . 1 21 21 GLY HA3 H 1 3.865 0.020 . 1 . . . . . 21 GLY HA3 . 52581 7 100 . 1 . 1 22 22 LEU H H 1 8.106 0.020 . 1 . . . . . 22 LEU H . 52581 7 101 . 1 . 1 22 22 LEU HA H 1 4.263 0.020 . 1 . . . . . 22 LEU HA . 52581 7 102 . 1 . 1 22 22 LEU HB2 H 1 1.442 0.020 . 1 . . . . . 22 LEU HB2 . 52581 7 103 . 1 . 1 22 22 LEU HB3 H 1 1.442 0.020 . 1 . . . . . 22 LEU HB3 . 52581 7 104 . 1 . 1 22 22 LEU HG H 1 1.390 0.020 . 1 . . . . . 22 LEU HG . 52581 7 105 . 1 . 1 22 22 LEU HD11 H 1 0.804 0.020 . 1 . . . . . 22 LEU HD1 . 52581 7 106 . 1 . 1 22 22 LEU HD12 H 1 0.804 0.020 . 1 . . . . . 22 LEU HD1 . 52581 7 107 . 1 . 1 22 22 LEU HD13 H 1 0.804 0.020 . 1 . . . . . 22 LEU HD1 . 52581 7 108 . 1 . 1 22 22 LEU HD21 H 1 0.804 0.020 . 1 . . . . . 22 LEU HD2 . 52581 7 109 . 1 . 1 22 22 LEU HD22 H 1 0.804 0.020 . 1 . . . . . 22 LEU HD2 . 52581 7 110 . 1 . 1 22 22 LEU HD23 H 1 0.804 0.020 . 1 . . . . . 22 LEU HD2 . 52581 7 111 . 1 . 1 23 23 TYR H H 1 7.602 0.020 . 1 . . . . . 23 TYR H . 52581 7 112 . 1 . 1 23 23 TYR HA H 1 4.378 0.020 . 1 . . . . . 23 TYR HA . 52581 7 113 . 1 . 1 23 23 TYR HB2 H 1 2.839 0.020 . 2 . . . . . 23 TYR HB2 . 52581 7 114 . 1 . 1 23 23 TYR HB3 H 1 3.077 0.020 . 2 . . . . . 23 TYR HB3 . 52581 7 115 . 1 . 1 23 23 TYR HD1 H 1 7.055 0.020 . 3 . . . . . 23 TYR HD1 . 52581 7 116 . 1 . 1 23 23 TYR HD2 H 1 7.041 0.020 . 3 . . . . . 23 TYR HD2 . 52581 7 stop_ save_ ################################### # 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_8 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_8 _Assigned_chem_shift_list.Entry_ID 52581 _Assigned_chem_shift_list.ID 8 _Assigned_chem_shift_list.Name 'Assigned chemical shifts for HBpep GY23 at pH 7.5' _Assigned_chem_shift_list.Sample_condition_list_ID 8 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_8 _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 8 '2D 1H-1H NOESY' . . . 52581 8 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 . . 52581 8 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 5 5 TYR H H 1 8.186 0.020 . 1 . . . . . 5 TYR H . 52581 8 2 . 1 . 1 5 5 TYR HA H 1 4.526 0.020 . 1 . . . . . 5 TYR HA . 52581 8 3 . 1 . 1 5 5 TYR HB2 H 1 2.853 0.020 . 2 . . . . . 5 TYR HB2 . 52581 8 4 . 1 . 1 5 5 TYR HB3 H 1 3.053 0.020 . 2 . . . . . 5 TYR HB3 . 52581 8 5 . 1 . 1 5 5 TYR HD1 H 1 7.019 0.020 . 3 . . . . . 5 TYR HD1 . 52581 8 6 . 1 . 1 5 5 TYR HD2 H 1 7.010 0.020 . 3 . . . . . 5 TYR HD2 . 52581 8 7 . 1 . 1 6 6 GLY H H 1 8.197 0.020 . 1 . . . . . 6 GLY H . 52581 8 8 . 1 . 1 6 6 GLY HA2 H 1 3.831 0.020 . 1 . . . . . 6 GLY HA2 . 52581 8 9 . 1 . 1 6 6 GLY HA3 H 1 3.831 0.020 . 1 . . . . . 6 GLY HA3 . 52581 8 10 . 1 . 1 7 7 ALA H H 1 8.185 0.020 . 1 . . . . . 7 ALA H . 52581 8 11 . 1 . 1 7 7 ALA HA H 1 4.202 0.020 . 1 . . . . . 7 ALA HA . 52581 8 12 . 1 . 1 7 7 ALA HB1 H 1 1.352 0.020 . 1 . . . . . 7 ALA HB . 52581 8 13 . 1 . 1 7 7 ALA HB2 H 1 1.352 0.020 . 1 . . . . . 7 ALA HB . 52581 8 14 . 1 . 1 7 7 ALA HB3 H 1 1.352 0.020 . 1 . . . . . 7 ALA HB . 52581 8 15 . 1 . 1 8 8 GLY H H 1 8.364 0.020 . 1 . . . . . 8 GLY H . 52581 8 16 . 1 . 1 8 8 GLY HA2 H 1 3.822 0.020 . 1 . . . . . 8 GLY HA2 . 52581 8 17 . 1 . 1 8 8 GLY HA3 H 1 3.822 0.020 . 1 . . . . . 8 GLY HA3 . 52581 8 18 . 1 . 1 9 9 PHE H H 1 8.135 0.020 . 1 . . . . . 9 PHE H . 52581 8 19 . 1 . 1 9 9 PHE HA H 1 4.549 0.020 . 1 . . . . . 9 PHE HA . 52581 8 20 . 1 . 1 9 9 PHE HB2 H 1 3.055 0.020 . 2 . . . . . 9 PHE HB2 . 52581 8 21 . 1 . 1 9 9 PHE HB3 H 1 2.986 0.020 . 2 . . . . . 9 PHE HB3 . 52581 8 22 . 1 . 1 9 9 PHE HD1 H 1 7.156 0.020 . 1 . . . . . 9 PHE HD1 . 52581 8 23 . 1 . 1 9 9 PHE HD2 H 1 7.156 0.020 . 1 . . . . . 9 PHE HD2 . 52581 8 24 . 1 . 1 9 9 PHE HE1 H 1 7.249 0.020 . 1 . . . . . 9 PHE HE1 . 52581 8 25 . 1 . 1 9 9 PHE HE2 H 1 7.249 0.020 . 1 . . . . . 9 PHE HE2 . 52581 8 26 . 1 . 1 11 11 GLY H H 1 7.616 0.020 . 1 . . . . . 11 GLY H . 52581 8 27 . 1 . 1 11 11 GLY HA2 H 1 3.809 0.020 . 1 . . . . . 11 GLY HA2 . 52581 8 28 . 1 . 1 11 11 GLY HA3 H 1 3.809 0.020 . 1 . . . . . 11 GLY HA3 . 52581 8 29 . 1 . 1 12 12 HIS HA H 1 4.575 0.020 . 1 . . . . . 12 HIS HA . 52581 8 30 . 1 . 1 12 12 HIS HB2 H 1 3.124 0.020 . 2 . . . . . 12 HIS HB2 . 52581 8 31 . 1 . 1 12 12 HIS HB3 H 1 3.033 0.020 . 2 . . . . . 12 HIS HB3 . 52581 8 32 . 1 . 1 12 12 HIS HD2 H 1 6.988 0.020 . 1 . . . . . 12 HIS HD2 . 52581 8 33 . 1 . 1 13 13 GLY H H 1 8.357 0.020 . 1 . . . . . 13 GLY H . 52581 8 34 . 1 . 1 13 13 GLY HA2 H 1 3.873 0.020 . 1 . . . . . 13 GLY HA2 . 52581 8 35 . 1 . 1 13 13 GLY HA3 H 1 3.873 0.020 . 1 . . . . . 13 GLY HA3 . 52581 8 36 . 1 . 1 14 14 LEU H H 1 8.186 0.020 . 1 . . . . . 14 LEU H . 52581 8 37 . 1 . 1 14 14 LEU HA H 1 4.267 0.020 . 1 . . . . . 14 LEU HA . 52581 8 38 . 1 . 1 14 14 LEU HB2 H 1 1.491 0.020 . 1 . . . . . 14 LEU HB2 . 52581 8 39 . 1 . 1 14 14 LEU HB3 H 1 1.491 0.020 . 1 . . . . . 14 LEU HB3 . 52581 8 40 . 1 . 1 14 14 LEU HG H 1 1.420 0.020 . 1 . . . . . 14 LEU HG . 52581 8 41 . 1 . 1 15 15 HIS HB2 H 1 3.092 0.020 . 2 . . . . . 15 HIS HB2 . 52581 8 42 . 1 . 1 15 15 HIS HB3 H 1 2.995 0.020 . 2 . . . . . 15 HIS HB3 . 52581 8 43 . 1 . 1 15 15 HIS HD2 H 1 6.950 0.020 . 1 . . . . . 15 HIS HD2 . 52581 8 44 . 1 . 1 16 16 GLY H H 1 8.217 0.020 . 1 . . . . . 16 GLY H . 52581 8 45 . 1 . 1 16 16 GLY HA2 H 1 3.861 0.020 . 1 . . . . . 16 GLY HA2 . 52581 8 46 . 1 . 1 16 16 GLY HA3 H 1 3.861 0.020 . 1 . . . . . 16 GLY HA3 . 52581 8 47 . 1 . 1 17 17 PHE H H 1 8.135 0.020 . 1 . . . . . 17 PHE H . 52581 8 48 . 1 . 1 17 17 PHE HA H 1 4.557 0.020 . 1 . . . . . 17 PHE HA . 52581 8 49 . 1 . 1 17 17 PHE HB2 H 1 3.072 0.020 . 2 . . . . . 17 PHE HB2 . 52581 8 50 . 1 . 1 17 17 PHE HB3 H 1 2.975 0.020 . 2 . . . . . 17 PHE HB3 . 52581 8 51 . 1 . 1 17 17 PHE HD1 H 1 7.190 0.020 . 1 . . . . . 17 PHE HD1 . 52581 8 52 . 1 . 1 17 17 PHE HD2 H 1 7.190 0.020 . 1 . . . . . 17 PHE HD2 . 52581 8 53 . 1 . 1 17 17 PHE HE1 H 1 7.276 0.020 . 1 . . . . . 17 PHE HE1 . 52581 8 54 . 1 . 1 17 17 PHE HE2 H 1 7.276 0.020 . 1 . . . . . 17 PHE HE2 . 52581 8 55 . 1 . 1 19 19 GLY H H 1 7.757 0.020 . 1 . . . . . 19 GLY H . 52581 8 56 . 1 . 1 19 19 GLY HA2 H 1 3.850 0.020 . 1 . . . . . 19 GLY HA2 . 52581 8 57 . 1 . 1 19 19 GLY HA3 H 1 3.850 0.020 . 1 . . . . . 19 GLY HA3 . 52581 8 58 . 1 . 1 20 20 HIS HA H 1 4.562 0.020 . 1 . . . . . 20 HIS HA . 52581 8 59 . 1 . 1 20 20 HIS HB2 H 1 3.107 0.020 . 2 . . . . . 20 HIS HB2 . 52581 8 60 . 1 . 1 20 20 HIS HB3 H 1 3.018 0.020 . 2 . . . . . 20 HIS HB3 . 52581 8 61 . 1 . 1 20 20 HIS HD2 H 1 6.970 0.020 . 1 . . . . . 20 HIS HD2 . 52581 8 62 . 1 . 1 21 21 GLY H H 1 8.348 0.020 . 1 . . . . . 21 GLY H . 52581 8 63 . 1 . 1 21 21 GLY HA2 H 1 3.852 0.020 . 1 . . . . . 21 GLY HA2 . 52581 8 64 . 1 . 1 21 21 GLY HA3 H 1 3.852 0.020 . 1 . . . . . 21 GLY HA3 . 52581 8 65 . 1 . 1 22 22 LEU H H 1 8.105 0.020 . 1 . . . . . 22 LEU H . 52581 8 66 . 1 . 1 22 22 LEU HA H 1 4.264 0.020 . 1 . . . . . 22 LEU HA . 52581 8 67 . 1 . 1 22 22 LEU HB2 H 1 1.443 0.020 . 1 . . . . . 22 LEU HB2 . 52581 8 68 . 1 . 1 22 22 LEU HB3 H 1 1.443 0.020 . 1 . . . . . 22 LEU HB3 . 52581 8 69 . 1 . 1 22 22 LEU HG H 1 1.402 0.020 . 1 . . . . . 22 LEU HG . 52581 8 70 . 1 . 1 23 23 TYR H H 1 7.588 0.020 . 1 . . . . . 23 TYR H . 52581 8 71 . 1 . 1 23 23 TYR HA H 1 4.378 0.020 . 1 . . . . . 23 TYR HA . 52581 8 72 . 1 . 1 23 23 TYR HB2 H 1 3.075 0.020 . 2 . . . . . 23 TYR HB2 . 52581 8 73 . 1 . 1 23 23 TYR HB3 H 1 2.837 0.020 . 2 . . . . . 23 TYR HB3 . 52581 8 74 . 1 . 1 23 23 TYR HD1 H 1 7.047 0.020 . 3 . . . . . 23 TYR HD1 . 52581 8 75 . 1 . 1 23 23 TYR HD2 H 1 7.041 0.020 . 3 . . . . . 23 TYR HD2 . 52581 8 stop_ save_