################################### # 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 31308 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N SAMPI4' . . . 31308 1 2 '2D 1H-15N SAMPI4' . . . 31308 1 3 '2D 1H-15N SAMPI4' . . . 31308 1 4 '2D 1H-15N SAMPI4' . . . 31308 1 5 '2D 1H-15N SAMPI4' . . . 31308 1 6 '2D 13C-13C DARR' . . . 31308 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 7 7 LEU N N 15 68 . . 1 . . . . A 104 LEU N . 31308 1 2 . 1 . 1 11 11 LEU N N 15 80 . . 1 . . . . A 108 LEU N . 31308 1 3 . 1 . 1 12 12 THR N N 15 62 . . 1 . . . . A 109 THR N . 31308 1 4 . 1 . 1 14 14 ILE N N 15 63 . . 1 . . . . A 111 ILE N . 31308 1 5 . 1 . 1 16 16 LEU N N 15 84 . . 1 . . . . A 113 LEU N . 31308 1 6 . 1 . 1 20 20 THR N N 15 75 . . 1 . . . . A 117 THR N . 31308 1 7 . 1 . 1 21 21 LEU N N 15 74 . . 1 . . . . A 118 LEU N . 31308 1 8 . 1 . 1 25 25 VAL N N 15 65 . . 1 . . . . A 122 VAL N . 31308 1 9 . 1 . 1 28 28 VAL N N 15 200 . . 1 . . . . A 125 VAL N . 31308 1 10 . 1 . 1 29 29 VAL N N 15 210 . . 1 . . . . A 126 VAL N . 31308 1 11 . 1 . 1 30 30 LEU N N 15 200 . . 1 . . . . A 127 LEU N . 31308 1 12 . 1 . 1 31 31 VAL N N 15 194 . . 1 . . . . A 128 VAL N . 31308 1 13 . 1 . 1 32 32 ILE N N 15 212 . . 1 . . . . A 129 ILE N . 31308 1 14 . 1 . 1 35 35 LEU N N 15 208 . . 1 . . . . A 132 LEU N . 31308 1 15 . 1 . 1 37 37 VAL N N 15 205 . . 1 . . . . A 134 VAL N . 31308 1 16 . 1 . 1 39 39 LEU N N 15 208 . . 1 . . . . A 136 LEU N . 31308 1 17 . 1 . 1 41 41 LEU N N 15 198 . . 1 . . . . A 138 LEU N . 31308 1 18 . 1 . 1 42 42 THR N N 15 188 . . 1 . . . . A 139 THR N . 31308 1 19 . 1 . 1 43 43 LEU N N 15 212 . . 1 . . . . A 140 LEU N . 31308 1 20 . 1 . 1 45 45 LEU N N 15 210 . . 1 . . . . A 142 LEU N . 31308 1 21 . 1 . 1 47 47 THR N N 15 195 . . 1 . . . . A 144 THR N . 31308 1 stop_ save_