################################### # 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 31078 _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-1H NOESY' . . . 31078 1 2 '1H 15N ARTSY' . . . 31078 1 3 '2D 1H-15N HSQC' . . . 31078 1 4 '2D 1H-15N HSQC' . . . 31078 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 6 6 U H3 H 1 11.9885 0.0000 . 1 . . . . A 6 U H3 . 31078 1 2 . 1 . 1 12 12 U H3 H 1 13.8048 0.0000 . 1 . . . . A 12 U H3 . 31078 1 3 . 1 . 1 21 21 G H1 H 1 13.0689 0.0000 . 1 . . . . A 21 G H1 . 31078 1 4 . 1 . 1 22 22 U H3 H 1 14.3119 0.0000 . 1 . . . . A 22 U H3 . 31078 1 5 . 1 . 1 23 23 U H3 H 1 10.1892 0.0000 . 1 . . . . A 23 U H3 . 31078 1 6 . 1 . 1 24 24 U H3 H 1 13.9141 0.0000 . 1 . . . . A 24 U H3 . 31078 1 7 . 1 . 1 26 26 U H3 H 1 13.2657 0.0000 . 1 . . . . A 26 U H3 . 31078 1 8 . 1 . 1 28 28 U H3 H 1 13.2700 0.0000 . 1 . . . . A 28 U H3 . 31078 1 9 . 1 . 1 40 40 U H3 H 1 13.2468 0.0000 . 1 . . . . A 40 U H3 . 31078 1 10 . 1 . 1 42 42 U H3 H 1 13.0157 0.0000 . 1 . . . . A 42 U H3 . 31078 1 11 . 1 . 1 44 44 U H3 H 1 10.5103 0.0000 . 1 . . . . A 44 U H3 . 31078 1 12 . 1 . 1 61 61 G H1 H 1 12.2883 0.0000 . 1 . . . . A 61 G H1 . 31078 1 13 . 1 . 1 63 63 U H3 H 1 13.5559 0.0000 . 1 . . . . A 63 U H3 . 31078 1 14 . 1 . 1 64 64 G H1 H 1 12.1380 0.0000 . 1 . . . . A 64 G H1 . 31078 1 15 . 1 . 1 65 65 G H1 H 1 12.7200 0.0000 . 1 . . . . A 65 G H1 . 31078 1 16 . 1 . 1 66 66 G H1 H 1 11.6516 0.0000 . 1 . . . . A 66 G H1 . 31078 1 17 . 1 . 1 67 67 U H3 H 1 14.5060 0.0000 . 1 . . . . A 67 U H3 . 31078 1 stop_ save_