################################### # 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 52886 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name non-exchangeables _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 SOFAST-HMQC' . . . 52886 1 2 '2D NOESY with watergate and flip-back pulse' . . . 52886 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 . . 52886 1 2 $software_2 . . 52886 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 3 3 U H3 H 1 13.271 0.02 . 1 . . . . . 3 U H3 . 52886 1 2 . 1 . 1 3 3 U N3 N 15 161.719 0.1 . 1 . . . . . 3 U N3 . 52886 1 3 . 1 . 1 4 4 G H1 H 1 11.617 0.02 . 1 . . . . . 4 G H1 . 52886 1 4 . 1 . 1 4 4 G N1 N 15 146.032 0.1 . 1 . . . . . 4 G N1 . 52886 1 5 . 1 . 1 5 5 G H1 H 1 12.153 0.02 . 1 . . . . . 5 G H1 . 52886 1 6 . 1 . 1 5 5 G N1 N 15 146.998 0.1 . 1 . . . . . 5 G N1 . 52886 1 7 . 1 . 1 11 11 U H3 H 1 10.854 0.02 . 1 . . . . . 11 U H3 . 52886 1 8 . 1 . 1 11 11 U N3 N 15 157.345 0.1 . 1 . . . . . 11 U N3 . 52886 1 9 . 1 . 1 14 14 U H3 H 1 13.822 0.02 . 1 . . . . . 14 U H3 . 52886 1 10 . 1 . 1 14 14 U N3 N 15 162.273 0.1 . 1 . . . . . 14 U N3 . 52886 1 11 . 1 . 1 17 17 G H1 H 1 11.600 0.02 . 1 . . . . . 17 G H1 . 52886 1 12 . 1 . 1 17 17 G N1 N 15 145.809 0.1 . 1 . . . . . 17 G N1 . 52886 1 13 . 1 . 1 19 19 G H1 H 1 12.751 0.02 . 1 . . . . . 19 G H1 . 52886 1 14 . 1 . 1 19 19 G N1 N 15 147.094 0.1 . 1 . . . . . 19 G N1 . 52886 1 15 . 2 . 2 3 3 U H3 H 1 13.781 0.02 . 1 . . . . . 23 U H3 . 52886 1 16 . 2 . 2 3 3 U N3 N 15 162.279 0.1 . 1 . . . . . 23 U N3 . 52886 1 17 . 2 . 2 5 5 G H1 H 1 11.843 0.02 . 1 . . . . . 25 G H1 . 52886 1 18 . 2 . 2 5 5 G N1 N 15 146.411 0.1 . 1 . . . . . 25 G N1 . 52886 1 19 . 2 . 2 6 6 G H1 H 1 11.927 0.02 . 1 . . . . . 26 G H1 . 52886 1 20 . 2 . 2 6 6 G N1 N 15 146.805 0.1 . 1 . . . . . 26 G N1 . 52886 1 21 . 2 . 2 8 8 G H1 H 1 13.051 0.02 . 1 . . . . . 28 G H1 . 52886 1 22 . 2 . 2 8 8 G N1 N 15 147.674 0.1 . 1 . . . . . 28 G N1 . 52886 1 23 . 2 . 2 9 9 U N3 N 15 161.842 0.1 . 1 . . . . . 29 U N3 . 52886 1 24 . 2 . 2 10 10 I H1 H 1 11.504 0.02 . 1 . . . . . 30 I H1 . 52886 1 25 . 2 . 2 10 10 I N1 N 15 169.822 0.1 . 1 . . . . . 30 I N1 . 52886 1 26 . 2 . 2 11 11 U H3 H 1 13.838 0.02 . 1 . . . . . 31 U H3 . 52886 1 27 . 2 . 2 11 11 U N3 N 15 162.264 0.1 . 1 . . . . . 31 U N3 . 52886 1 28 . 2 . 2 12 12 U H3 H 1 13.515 0.02 . 1 . . . . . 32 U H3 . 52886 1 29 . 2 . 2 12 12 U N3 N 15 162.376 0.1 . 1 . . . . . 32 U N3 . 52886 1 30 . 2 . 2 13 13 U H3 H 1 12.850 0.02 . 1 . . . . . 33 U H3 . 52886 1 31 . 2 . 2 13 13 U N3 N 15 162.008 0.1 . 1 . . . . . 33 U N3 . 52886 1 32 . 2 . 2 14 14 G H1 H 1 12.188 0.02 . 1 . . . . . 34 G H1 . 52886 1 33 . 2 . 2 14 14 G N1 N 15 146.963 0.1 . 1 . . . . . 34 G N1 . 52886 1 34 . 2 . 2 15 15 U H3 H 1 13.976 0.02 . 1 . . . . . 35 U H3 . 52886 1 35 . 2 . 2 15 15 U N3 N 15 162.352 0.1 . 1 . . . . . 35 U N3 . 52886 1 stop_ save_