################################### # 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 36166 _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 $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' 1 $sample_1 isotropic 36166 1 2 '3D 1H-13C NOESY' 1 $sample_1 isotropic 36166 1 3 '2D 1H-13C HSQC aliphatic' 1 $sample_1 isotropic 36166 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.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 5 5 LYS HE2 H 1 2.728 0.030 . 2 . . . . A 5 LYS HE2 . 36166 1 2 . 1 1 5 5 LYS HE3 H 1 2.728 0.030 . 2 . . . . A 5 LYS HE3 . 36166 1 3 . 1 1 5 5 LYS CE C 13 41.651 0.000 . 1 . . . . A 5 LYS CE . 36166 1 4 . 1 1 7 7 VAL HG21 H 1 0.998 0.010 . 2 . . . . A 7 VAL HG21 . 36166 1 5 . 1 1 7 7 VAL HG22 H 1 0.998 0.010 . 2 . . . . A 7 VAL HG22 . 36166 1 6 . 1 1 7 7 VAL HG23 H 1 0.998 0.010 . 2 . . . . A 7 VAL HG23 . 36166 1 7 . 1 1 7 7 VAL CG2 C 13 22.315 0.000 . 1 . . . . A 7 VAL CG2 . 36166 1 8 . 1 1 56 56 LEU HD21 H 1 0.543 0.010 . 2 . . . . A 56 LEU HD21 . 36166 1 9 . 1 1 56 56 LEU HD22 H 1 0.543 0.010 . 2 . . . . A 56 LEU HD22 . 36166 1 10 . 1 1 56 56 LEU HD23 H 1 0.543 0.010 . 2 . . . . A 56 LEU HD23 . 36166 1 11 . 1 1 56 56 LEU CD2 C 13 24.120 0.000 . 1 . . . . A 56 LEU CD2 . 36166 1 12 . 1 1 67 67 MET HE1 H 1 2.026 0.002 . 1 . . . . A 67 MET HE1 . 36166 1 13 . 1 1 67 67 MET HE2 H 1 2.026 0.002 . 1 . . . . A 67 MET HE2 . 36166 1 14 . 1 1 67 67 MET HE3 H 1 2.026 0.002 . 1 . . . . A 67 MET HE3 . 36166 1 15 . 1 1 67 67 MET CE C 13 17.159 0.000 . 1 . . . . A 67 MET CE . 36166 1 16 . 1 1 74 74 THR HG21 H 1 1.209 0.006 . 1 . . . . A 74 THR HG21 . 36166 1 17 . 1 1 74 74 THR HG22 H 1 1.209 0.006 . 1 . . . . A 74 THR HG22 . 36166 1 18 . 1 1 74 74 THR HG23 H 1 1.209 0.006 . 1 . . . . A 74 THR HG23 . 36166 1 19 . 1 1 74 74 THR CG2 C 13 55.057 0.000 . 1 . . . . A 74 THR CG2 . 36166 1 20 . 3 3 1 1 KBF H1 H 1 7.330 0.000 . 1 . . . . A 202 KBF H1 . 36166 1 21 . 3 3 1 1 KBF H2 H 1 7.757 0.000 . 1 . . . . A 202 KBF H2 . 36166 1 22 . 3 3 1 1 KBF H3 H 1 7.553 0.000 . 1 . . . . A 202 KBF H3 . 36166 1 23 . 3 3 1 1 KBF H4 H 1 7.397 0.000 . 1 . . . . A 202 KBF H4 . 36166 1 24 . 3 3 1 1 KBF H5 H 1 7.923 0.000 . 1 . . . . A 202 KBF H5 . 36166 1 25 . 3 3 1 1 KBF H6 H 1 8.403 0.000 . 1 . . . . A 202 KBF H6 . 36166 1 26 . 3 3 1 1 KBF H11 H 1 1.670 0.000 . 1 . . . . A 202 KBF H11 . 36166 1 27 . 3 3 1 1 KBF H12 H 1 1.974 0.000 . 2 . . . . A 202 KBF H12 . 36166 1 28 . 3 3 1 1 KBF H13 H 1 1.974 0.000 . 2 . . . . A 202 KBF H13 . 36166 1 stop_ save_