################################### # 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 bmse010074 _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 bmse010074 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 ? ? bmse010074 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 C1 C 13 20.59 ? ? 4 ? ? ? ? ? AcMe ? bmse010074 1 2 ? ? 1 1 ? 1 C2 C 13 20.92 ? ? 4 ? ? ? ? ? AcMe ? bmse010074 1 3 ? ? 1 1 ? 1 C3 C 13 55.88 ? ? 1 ? ? ? ? ? OMe ? bmse010074 1 4 ? ? 1 1 ? 1 C8 C 13 64.84 ? ? 1 ? ? ? ? ? G ? bmse010074 1 5 ? ? 1 1 ? 1 C9 C 13 110.34 ? ? 1 ? ? ? ? ? 2 ? bmse010074 1 6 ? ? 1 1 ? 1 C6 C 13 119.37 ? ? 1 ? ? ? ? ? 6 ? bmse010074 1 7 ? ? 1 1 ? 1 C7 C 13 122.88 ? ? 1 ? ? ? ? ? 5 ? bmse010074 1 8 ? ? 1 1 ? 1 C4 C 13 123.61 ? ? 1 ? ? ? ? ? B ? bmse010074 1 9 ? ? 1 1 ? 1 C5 C 13 133.52 ? ? 1 ? ? ? ? ? A ? bmse010074 1 10 ? ? 1 1 ? 1 C12 C 13 135.30 ? ? 1 ? ? ? ? ? 1 ? bmse010074 1 11 ? ? 1 1 ? 1 C13 C 13 139.76 ? ? 1 ? ? ? ? ? 4 ? bmse010074 1 12 ? ? 1 1 ? 1 C14 C 13 151.21 ? ? 1 ? ? ? ? ? 3 ? bmse010074 1 13 ? ? 1 1 ? 1 C11 C 13 168.83 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010074 1 14 ? ? 1 1 ? 1 C10 C 13 170.68 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010074 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse010074 1 1 2 bmse010074 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 bmse010074 _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 bmse010074 2 3 '1D 13C' 2 $sample_2 bmse010074 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 ? ? bmse010074 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 C1 C 13 20.45 ? ? 4 ? ? ? ? ? AcMe ? bmse010074 2 2 ? ? 1 1 ? 1 C2 C 13 20.76 ? ? 4 ? ? ? ? ? AcMe ? bmse010074 2 3 ? ? 1 1 ? 1 C3 C 13 56.24 ? ? 1 ? ? ? ? ? OMe ? bmse010074 2 4 ? ? 1 1 ? 1 C8 C 13 65.13 ? ? 1 ? ? ? ? ? G ? bmse010074 2 5 ? ? 1 1 ? 1 C9 C 13 111.23 ? ? 1 ? ? ? ? ? 2 ? bmse010074 2 6 ? ? 1 1 ? 1 C6 C 13 119.92 ? ? 1 ? ? ? ? ? 6 ? bmse010074 2 7 ? ? 1 1 ? 1 C7 C 13 123.74 ? ? 1 ? ? ? ? ? 5 ? bmse010074 2 8 ? ? 1 1 ? 1 C4 C 13 124.90 ? ? 1 ? ? ? ? ? B ? bmse010074 2 9 ? ? 1 1 ? 1 C5 C 13 133.62 ? ? 1 ? ? ? ? ? A ? bmse010074 2 10 ? ? 1 1 ? 1 C12 C 13 136.26 ? ? 1 ? ? ? ? ? 1 ? bmse010074 2 11 ? ? 1 1 ? 1 C13 C 13 140.82 ? ? 1 ? ? ? ? ? 4 ? bmse010074 2 12 ? ? 1 1 ? 1 C14 C 13 152.43 ? ? 1 ? ? ? ? ? 3 ? bmse010074 2 13 ? ? 1 1 ? 1 C11 C 13 168.89 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010074 2 14 ? ? 1 1 ? 1 C10 C 13 170.69 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010074 2 15 ? ? 1 1 ? 1 H22 H 1 2.04 ? ? 4 ? ? ? ? ? AcMe ? bmse010074 2 16 ? ? 1 1 ? 1 H21 H 1 2.04 ? ? 4 ? ? ? ? ? AcMe ? bmse010074 2 17 ? ? 1 1 ? 1 H20 H 1 2.04 ? ? 4 ? ? ? ? ? AcMe ? bmse010074 2 18 ? ? 1 1 ? 1 H24 H 1 2.23 ? ? 4 ? ? ? ? ? AcMe ? bmse010074 2 19 ? ? 1 1 ? 1 H23 H 1 2.23 ? ? 4 ? ? ? ? ? AcMe ? bmse010074 2 20 ? ? 1 1 ? 1 H25 H 1 2.23 ? ? 4 ? ? ? ? ? AcMe ? bmse010074 2 21 ? ? 1 1 ? 1 H27 H 1 3.8 ? ? 1 ? ? ? ? ? OMe ? bmse010074 2 22 ? ? 1 1 ? 1 H28 H 1 3.8 ? ? 1 ? ? ? ? ? OMe ? bmse010074 2 23 ? ? 1 1 ? 1 H26 H 1 3.8 ? ? 1 ? ? ? ? ? OMe ? bmse010074 2 24 ? ? 1 1 ? 1 H33 H 1 4.69 ? ? 1 ? ? ? ? ? G ? bmse010074 2 25 ? ? 1 1 ? 1 H34 H 1 4.69 ? ? 1 ? ? ? ? ? G ? bmse010074 2 26 ? ? 1 1 ? 1 H29 H 1 6.36 ? ? 1 ? ? ? ? ? B ? bmse010074 2 27 ? ? 1 1 ? 1 H30 H 1 6.68 ? ? 1 ? ? ? ? ? A ? bmse010074 2 28 ? ? 1 1 ? 1 H32 H 1 7.01 ? ? 1 ? ? ? ? ? 5 ? bmse010074 2 29 ? ? 1 1 ? 1 H31 H 1 7.01 ? ? 1 ? ? ? ? ? 6 ? bmse010074 2 30 ? ? 1 1 ? 1 H35 H 1 7.21 ? ? 1 ? ? ? ? ? 2 ? bmse010074 2 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse010074 2 1 2 bmse010074 2 2 15 bmse010074 2 2 16 bmse010074 2 2 17 bmse010074 2 2 18 bmse010074 2 2 19 bmse010074 2 2 20 bmse010074 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 bmse010074 _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 bmse010074 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 ? ? bmse010074 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 C1 C 13 20.27 ? ? 4 ? ? ? ? ? AcMe ? bmse010074 3 2 ? ? 1 1 ? 1 C2 C 13 20.60 ? ? 4 ? ? ? ? ? AcMe ? bmse010074 3 3 ? ? 1 1 ? 1 C3 C 13 55.75 ? ? 1 ? ? ? ? ? OMe ? bmse010074 3 4 ? ? 1 1 ? 1 C8 C 13 64.12 ? ? 1 ? ? ? ? ? G ? bmse010074 3 5 ? ? 1 1 ? 1 C9 C 13 110.41 ? ? 1 ? ? ? ? ? 2 ? bmse010074 3 6 ? ? 1 1 ? 1 C6 C 13 118.99 ? ? 1 ? ? ? ? ? 6 ? bmse010074 3 7 ? ? 1 1 ? 1 C7 C 13 122.83 ? ? 1 ? ? ? ? ? 5 ? bmse010074 3 8 ? ? 1 1 ? 1 C4 C 13 124.16 ? ? 1 ? ? ? ? ? B ? bmse010074 3 9 ? ? 1 1 ? 1 C5 C 13 132.29 ? ? 1 ? ? ? ? ? A ? bmse010074 3 10 ? ? 1 1 ? 1 C12 C 13 134.97 ? ? 1 ? ? ? ? ? 1 ? bmse010074 3 11 ? ? 1 1 ? 1 C13 C 13 139.08 ? ? 1 ? ? ? ? ? 4 ? bmse010074 3 12 ? ? 1 1 ? 1 C14 C 13 150.94 ? ? 1 ? ? ? ? ? 3 ? bmse010074 3 13 ? ? 1 1 ? 1 C11 C 13 168.37 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010074 3 14 ? ? 1 1 ? 1 C10 C 13 170.02 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010074 3 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse010074 3 1 2 bmse010074 3 stop_ save_