################################### # 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 bmse010266 _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.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse010266 1 2 '1D 13C' 1 $sample_1 bmse010266 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 ? ? bmse010266 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_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 1 1 1 C18 C 13 63.95 ? ? 1 ? ? ? ? ? G ? bmse010266 1 2 ? 1 1 1 1 1 C30 C 13 73.16 ? ? 1 ? ? ? ? ? A ? bmse010266 1 3 ? 1 1 1 1 1 C28 C 13 83.22 ? ? 1 ? ? ? ? ? B ? bmse010266 1 4 ? 1 1 1 1 1 C16 C 13 118.83 ? ? 1 ? ? ? ? ? CB ? bmse010266 1 5 ? 1 1 1 1 1 C11 C 13 144.36 ? ? 1 ? ? ? ? ? CA ? bmse010266 1 6 ? 1 1 1 1 1 C29 C 13 166.79 ? ? 1 ? ? ? ? ? CG ? bmse010266 1 7 ? 1 1 1 1 1 H69 H 1 5.09 ? ? 1 ? ? ? ? ? A ? bmse010266 1 8 ? 1 1 1 1 1 H70 H 1 4.80 ? ? 1 ? ? ? ? ? AOH ? bmse010266 1 9 ? 1 1 1 1 1 H68 H 1 4.70 ? ? 1 ? ? ? ? ? B ? bmse010266 1 10 ? 1 1 1 1 1 H66 H 1 4.45 ? ? 1 ? ? ? ? ? G1 ? bmse010266 1 11 ? 1 1 1 1 1 H67 H 1 4.52 ? ? 1 ? ? ? ? ? G2 ? bmse010266 1 12 ? 1 1 1 1 1 H64 H 1 6.41 ? ? 1 ? ? ? ? ? CB ? bmse010266 1 13 ? 1 1 1 1 1 H59 H 1 7.50 ? ? 1 ? ? ? ? ? CA ? bmse010266 1 stop_ save_