################################### # 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 bmse010101 _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 13C' 1 $sample_1 bmse010101 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 ? ? bmse010101 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 C2 C 13 21.11 ? ? 1 ? ? ? ? ? AcMe ? bmse010101 1 2 ? ? 1 1 ? 1 C1 C 13 26.55 ? ? 1 ? ? ? ? ? B ? bmse010101 1 3 ? ? 1 1 ? 1 C5 C 13 121.75 ? ? 1 ? ? ? ? ? 3 ? bmse010101 1 4 ? ? 1 1 ? 1 C6 C 13 121.75 ? ? 1 ? ? ? ? ? 5 ? bmse010101 1 5 ? ? 1 1 ? 1 C3 C 13 129.91 ? ? 1 ? ? ? ? ? 2 ? bmse010101 1 6 ? ? 1 1 ? 1 C4 C 13 129.91 ? ? 1 ? ? ? ? ? 6 ? bmse010101 1 7 ? ? 1 1 ? 1 C9 C 13 134.72 ? ? 1 ? ? ? ? ? 1 ? bmse010101 1 8 ? ? 1 1 ? 1 C10 C 13 154.35 ? ? 1 ? ? ? ? ? 4 ? bmse010101 1 9 ? ? 1 1 ? 1 C8 C 13 168.78 ? ? 1 ? ? ? ? ? AcC=O ? bmse010101 1 10 ? ? 1 1 ? 1 C7 C 13 196.75 ? ? 1 ? ? ? ? ? A ? bmse010101 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID bmse010101 _Assigned_chem_shift_list.ID 2 _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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _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 2 '1D 1H' 2 $sample_2 bmse010101 2 3 '1D 13C' 2 $sample_2 bmse010101 2 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 ? ? bmse010101 2 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 C2 C 13 20.98 ? ? 1 ? ? ? ? ? AcMe ? bmse010101 2 2 ? ? 1 1 ? 1 C1 C 13 20.64 ? ? 1 ? ? ? ? ? B ? bmse010101 2 3 ? ? 1 1 ? 1 C5 C 13 122.75 ? ? 1 ? ? ? ? ? 3 ? bmse010101 2 4 ? ? 1 1 ? 1 C6 C 13 122.75 ? ? 1 ? ? ? ? ? 5 ? bmse010101 2 5 ? ? 1 1 ? 1 C3 C 13 130.53 ? ? 1 ? ? ? ? ? 2 ? bmse010101 2 6 ? ? 1 1 ? 1 C4 C 13 130.53 ? ? 1 ? ? ? ? ? 6 ? bmse010101 2 7 ? ? 1 1 ? 1 C9 C 13 135.65 ? ? 1 ? ? ? ? ? 1 ? bmse010101 2 8 ? ? 1 1 ? 1 C10 C 13 155.43 ? ? 1 ? ? ? ? ? 4 ? bmse010101 2 9 ? ? 1 1 ? 1 C8 C 13 169.27 ? ? 1 ? ? ? ? ? AcC=O ? bmse010101 2 10 ? ? 1 1 ? 1 C7 C 13 196.80 ? ? 1 ? ? ? ? ? A ? bmse010101 2 11 ? ? 1 1 ? 1 C17 H 1 2.28 ? ? 1 ? ? ? ? ? AcMe ? bmse010101 2 12 ? ? 1 1 ? 1 C18 H 1 2.28 ? ? 1 ? ? ? ? ? AcMe ? bmse010101 2 13 ? ? 1 1 ? 1 C19 H 1 2.28 ? ? 1 ? ? ? ? ? AcMe ? bmse010101 2 14 ? ? 1 1 ? 1 C14 H 1 2.57 ? ? 1 ? ? ? ? ? B ? bmse010101 2 15 ? ? 1 1 ? 1 C15 H 1 2.57 ? ? 1 ? ? ? ? ? B ? bmse010101 2 16 ? ? 1 1 ? 1 C16 H 1 2.57 ? ? 1 ? ? ? ? ? B ? bmse010101 2 17 ? ? 1 1 ? 1 C5 H 1 7.24 ? ? 1 ? ? ? ? ? 3 ? bmse010101 2 18 ? ? 1 1 ? 1 C6 H 1 7.24 ? ? 1 ? ? ? ? ? 3 ? bmse010101 2 19 ? ? 1 1 ? 1 C3 H 1 8.02 ? ? 1 ? ? ? ? ? 2 ? bmse010101 2 20 ? ? 1 1 ? 1 C4 H 1 8.02 ? ? 1 ? ? ? ? ? 2 ? bmse010101 2 stop_ save_ ################################### # 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID bmse010101 _Assigned_chem_shift_list.ID 3 _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 3 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_3 _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 4 '1D 13C' 3 $sample_3 bmse010101 3 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 ? ? bmse010101 3 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 C2 C 13 20.51 ? ? 1 ? ? ? ? ? AcMe ? bmse010101 3 2 ? ? 1 1 ? 1 C1 C 13 26.62 ? ? 1 ? ? ? ? ? B ? bmse010101 3 3 ? ? 1 1 ? 1 C5 C 13 122.02 ? ? 1 ? ? ? ? ? 3 ? bmse010101 3 4 ? ? 1 1 ? 1 C6 C 13 122.02 ? ? 1 ? ? ? ? ? 5 ? bmse010101 3 5 ? ? 1 1 ? 1 C3 C 13 129.78 ? ? 1 ? ? ? ? ? 2 ? bmse010101 3 6 ? ? 1 1 ? 1 C4 C 13 129.78 ? ? 1 ? ? ? ? ? 6 ? bmse010101 3 7 ? ? 1 1 ? 1 C9 C 13 134.39 ? ? 1 ? ? ? ? ? 1 ? bmse010101 3 8 ? ? 1 1 ? 1 C10 C 13 154.08 ? ? 1 ? ? ? ? ? 4 ? bmse010101 3 9 ? ? 1 1 ? 1 C8 C 13 168.73 ? ? 1 ? ? ? ? ? AcC=O ? bmse010101 3 10 ? ? 1 1 ? 1 C7 C 13 196.75 ? ? 1 ? ? ? ? ? A ? bmse010101 3 stop_ save_