################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19455 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 '15N_1H solid-state de-HETCOR' 1 $sample_1 . 19455 1 2 '15N_1H solid-state de-HETCOR' 2 $sample_2 . 19455 1 3 '15N_1H solid-state de-HETCOR' 3 $sample_3 . 19455 1 4 '15N_1H solid-state de-HETCOR' 4 $sample_4 . 19455 1 5 '15N_1H solid-state de-HETCOR' 5 $sample_5 . 19455 1 6 '15N_1H solid-state de-HETCOR' 6 $sample_6 . 19455 1 7 '15N_1H solid-state de-HETCOR' 7 $sample_7 . 19455 1 8 '15N_1H solid-state de-HETCOR' 8 $sample_8 . 19455 1 9 '15N_1H solid-state de-HETCOR' 9 $sample_9 . 19455 1 10 '15N_1H solid-state de-HETCOR' 10 $sample_10 . 19455 1 11 '15N_1H solid-state de-HETCOR' 11 $sample_11 . 19455 1 12 '15N_1H solid-state de-HETCOR' 12 $sample_12 . 19455 1 13 '15N_1H solid-state de-HETCOR' 13 $sample_13 . 19455 1 14 '15N_1H solid-state de-HETCOR' 14 $sample_14 . 19455 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 PHE N N 15 76.5 2.00 . 1 . . . A 2 PHE N . 19455 1 2 . 1 1 3 3 HIS N N 15 58.4 2.00 . 1 . . . A 3 HIS N . 19455 1 3 . 1 1 4 4 HIS N N 15 63.5 2.00 . 1 . . . A 4 HIS N . 19455 1 4 . 1 1 5 5 ILE N N 15 47.5 2.00 . 1 . . . A 5 ILE N . 19455 1 5 . 1 1 6 6 PHE N N 15 65.7 2.00 . 1 . . . A 6 PHE N . 19455 1 6 . 1 1 7 7 ARG N N 15 50.1 2.00 . 1 . . . A 7 ARG N . 19455 1 7 . 1 1 8 8 GLY N N 15 47.1 2.00 . 1 . . . A 8 GLY N . 19455 1 8 . 1 1 9 9 ILE N N 15 53.2 2.00 . 1 . . . A 9 ILE N . 19455 1 9 . 1 1 10 10 VAL N N 15 56.0 2.00 . 1 . . . A 10 VAL N . 19455 1 10 . 1 1 11 11 HIS N N 15 70.4 2.00 . 1 . . . A 11 HIS N . 19455 1 11 . 1 1 12 12 VAL N N 15 49.4 2.00 . 1 . . . A 12 VAL N . 19455 1 12 . 1 1 13 13 GLY N N 15 44.8 2.00 . 1 . . . A 13 GLY N . 19455 1 13 . 1 1 14 14 LYS N N 15 61.0 2.00 . 1 . . . A 14 LYS N . 19455 1 14 . 1 1 15 15 THR N N 15 68.9 2.00 . 1 . . . A 15 THR N . 19455 1 15 . 1 1 16 16 ILE N N 15 40.4 2.00 . 1 . . . A 16 ILE N . 19455 1 16 . 1 1 17 17 HIS N N 15 61.1 2.00 . 1 . . . A 17 HIS N . 19455 1 17 . 1 1 18 18 ARG N N 15 59.3 2.00 . 1 . . . A 18 ARG N . 19455 1 18 . 1 1 19 19 LEU N N 15 52.6 2.00 . 1 . . . A 19 LEU N . 19455 1 19 . 1 1 20 20 VAL N N 15 47.1 2.00 . 1 . . . A 20 VAL N . 19455 1 20 . 1 1 21 21 THR N N 15 50.2 2.00 . 1 . . . A 21 THR N . 19455 1 21 . 1 1 22 22 GLY N N 15 123.0 2.00 . 1 . . . A 22 GLY N . 19455 1 stop_ save_