################################### # 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 1167 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 1167 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 PHE HD1 H 1 3.07 . . 1 . . . . . . . . 1167 1 2 . 1 1 3 3 PHE HD2 H 1 3.07 . . 1 . . . . . . . . 1167 1 3 . 1 1 3 3 PHE HE1 H 1 3.3 . . 1 . . . . . . . . 1167 1 4 . 1 1 3 3 PHE HE2 H 1 3.3 . . 1 . . . . . . . . 1167 1 5 . 1 1 3 3 PHE HZ H 1 3.72 . . 1 . . . . . . . . 1167 1 6 . 1 1 5 5 TRP HE3 H 1 3.45 . . 1 . . . . . . . . 1167 1 7 . 1 1 5 5 TRP HZ2 H 1 3.64 . . 1 . . . . . . . . 1167 1 8 . 1 1 5 5 TRP HZ3 H 1 2.96 . . 1 . . . . . . . . 1167 1 9 . 1 1 5 5 TRP HH2 H 1 2.87 . . 1 . . . . . . . . 1167 1 10 . 1 1 21 21 TRP HE3 H 1 2.38 . . 1 . . . . . . . . 1167 1 11 . 1 1 21 21 TRP HZ2 H 1 3.24 . . 1 . . . . . . . . 1167 1 12 . 1 1 21 21 TRP HZ3 H 1 2.85 . . 1 . . . . . . . . 1167 1 13 . 1 1 21 21 TRP HH2 H 1 3.69 . . 1 . . . . . . . . 1167 1 14 . 1 1 29 29 TYR HD1 H 1 3.09 . . 1 . . . . . . . . 1167 1 15 . 1 1 29 29 TYR HD2 H 1 3.09 . . 1 . . . . . . . . 1167 1 16 . 1 1 29 29 TYR HE1 H 1 2.98 . . 1 . . . . . . . . 1167 1 17 . 1 1 29 29 TYR HE2 H 1 2.98 . . 1 . . . . . . . . 1167 1 18 . 1 1 30 30 PHE HD1 H 1 3.07 . . 1 . . . . . . . . 1167 1 19 . 1 1 30 30 PHE HD2 H 1 3.07 . . 1 . . . . . . . . 1167 1 20 . 1 1 30 30 PHE HE1 H 1 3.31 . . 1 . . . . . . . . 1167 1 21 . 1 1 30 30 PHE HE2 H 1 3.31 . . 1 . . . . . . . . 1167 1 22 . 1 1 30 30 PHE HZ H 1 3.48 . . 1 . . . . . . . . 1167 1 23 . 1 1 46 46 TYR HD1 H 1 3.29 . . 1 . . . . . . . . 1167 1 24 . 1 1 46 46 TYR HD2 H 1 3.29 . . 1 . . . . . . . . 1167 1 25 . 1 1 49 49 PHE HD1 H 1 3.48 . . 1 . . . . . . . . 1167 1 26 . 1 1 49 49 PHE HD2 H 1 3.48 . . 1 . . . . . . . . 1167 1 27 . 1 1 49 49 PHE HE1 H 1 3.48 . . 1 . . . . . . . . 1167 1 28 . 1 1 49 49 PHE HE2 H 1 3.48 . . 1 . . . . . . . . 1167 1 29 . 1 1 49 49 PHE HZ H 1 3.31 . . 1 . . . . . . . . 1167 1 30 . 1 1 68 68 TYR HD1 H 1 3.14 . . 1 . . . . . . . . 1167 1 31 . 1 1 68 68 TYR HD2 H 1 3.14 . . 1 . . . . . . . . 1167 1 32 . 1 1 68 68 TYR HE1 H 1 2.91 . . 1 . . . . . . . . 1167 1 33 . 1 1 68 68 TYR HE2 H 1 2.91 . . 1 . . . . . . . . 1167 1 34 . 1 1 83 83 PHE HD1 H 1 3.64 . . 1 . . . . . . . . 1167 1 35 . 1 1 83 83 PHE HD2 H 1 3.64 . . 1 . . . . . . . . 1167 1 36 . 1 1 83 83 PHE HE1 H 1 3.64 . . 1 . . . . . . . . 1167 1 37 . 1 1 83 83 PHE HE2 H 1 3.64 . . 1 . . . . . . . . 1167 1 38 . 1 1 85 85 TYR HD1 H 1 3.24 . . 1 . . . . . . . . 1167 1 39 . 1 1 85 85 TYR HD2 H 1 3.24 . . 1 . . . . . . . . 1167 1 40 . 1 1 85 85 TYR HE1 H 1 2.8 . . 1 . . . . . . . . 1167 1 41 . 1 1 85 85 TYR HE2 H 1 2.8 . . 1 . . . . . . . . 1167 1 42 . 1 1 103 103 PHE HD1 H 1 2.03 . . 1 . . . . . . . . 1167 1 43 . 1 1 103 103 PHE HD2 H 1 2.03 . . 1 . . . . . . . . 1167 1 44 . 1 1 103 103 PHE HE1 H 1 3.25 . . 1 . . . . . . . . 1167 1 45 . 1 1 103 103 PHE HE2 H 1 3.25 . . 1 . . . . . . . . 1167 1 46 . 1 1 103 103 PHE HZ H 1 3.6 . . 1 . . . . . . . . 1167 1 47 . 1 1 106 106 PHE HD1 H 1 3.86 . . 1 . . . . . . . . 1167 1 48 . 1 1 106 106 PHE HD2 H 1 3.86 . . 1 . . . . . . . . 1167 1 49 . 1 1 106 106 PHE HE1 H 1 3.03 . . 1 . . . . . . . . 1167 1 50 . 1 1 106 106 PHE HE2 H 1 3.03 . . 1 . . . . . . . . 1167 1 51 . 1 1 122 122 PHE HD1 H 1 3.75 . . 1 . . . . . . . . 1167 1 52 . 1 1 122 122 PHE HD2 H 1 3.75 . . 1 . . . . . . . . 1167 1 53 . 1 1 122 122 PHE HE1 H 1 3.43 . . 1 . . . . . . . . 1167 1 54 . 1 1 122 122 PHE HE2 H 1 3.43 . . 1 . . . . . . . . 1167 1 55 . 1 1 122 122 PHE HZ H 1 3.24 . . 1 . . . . . . . . 1167 1 56 . 1 1 133 133 TRP HE3 H 1 1.85 . . 1 . . . . . . . . 1167 1 57 . 1 1 133 133 TRP HZ2 H 1 3.87 . . 1 . . . . . . . . 1167 1 58 . 1 1 133 133 TRP HZ3 H 1 .76 . . 1 . . . . . . . . 1167 1 59 . 1 1 133 133 TRP HH2 H 1 2.89 . . 1 . . . . . . . . 1167 1 60 . 1 1 136 136 PHE HD1 H 1 3.23 . . 1 . . . . . . . . 1167 1 61 . 1 1 136 136 PHE HD2 H 1 3.23 . . 1 . . . . . . . . 1167 1 62 . 1 1 136 136 PHE HE1 H 1 3.13 . . 1 . . . . . . . . 1167 1 63 . 1 1 136 136 PHE HE2 H 1 3.13 . . 1 . . . . . . . . 1167 1 64 . 1 1 155 155 TYR HD1 H 1 2.79 . . 1 . . . . . . . . 1167 1 65 . 1 1 155 155 TYR HD2 H 1 2.79 . . 1 . . . . . . . . 1167 1 66 . 1 1 155 155 TYR HE1 H 1 2.89 . . 1 . . . . . . . . 1167 1 67 . 1 1 155 155 TYR HE2 H 1 2.89 . . 1 . . . . . . . . 1167 1 68 . 1 1 158 158 TRP HZ2 H 1 3.52 . . 1 . . . . . . . . 1167 1 69 . 1 1 158 158 TRP HZ3 H 1 3.69 . . 1 . . . . . . . . 1167 1 70 . 1 1 158 158 TRP HH2 H 1 3.42 . . 1 . . . . . . . . 1167 1 stop_ save_