################################### # 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 bmse010292 _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 bmse010292 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 ? ? bmse010292 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 C3 C 13 20.63 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010292 1 2 ? 1 1 1 1 1 C4 C 13 20.68 ? ? 1 ? ? ? ? ? AAcMe ? bmse010292 1 3 ? 1 1 1 1 1 C2 C 13 20.99 ? ? 1 ? ? ? ? ? GAcMe ? bmse010292 1 4 ? 1 1 1 1 1 C1 C 13 21.02 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010292 1 5 ? 1 1 1 1 1 C6 C 13 55.81 ? ? 1 ? ? ? ? ? A3OMe ? bmse010292 1 6 ? 1 1 1 1 1 C5 C 13 55.93 ? ? 1 ? ? ? ? ? B3OMe ? bmse010292 1 7 ? 1 1 1 1 1 C16 C 13 63.02 ? ? 1 ? ? ? ? ? G ? bmse010292 1 8 ? 1 1 1 1 1 C13 C 13 65.08 ? ? 1 ? ? ? ? ? BG ? bmse010292 1 9 ? 1 1 1 1 1 C28 C 13 74.40 ? ? 1 ? ? ? ? ? A ? bmse010292 1 10 ? 1 1 1 1 1 C27 C 13 80.19 ? ? 1 ? ? ? ? ? B ? bmse010292 1 11 ? 1 1 1 1 1 C14 C 13 110.17 ? ? 1 ? ? ? ? ? B2 ? bmse010292 1 12 ? 1 1 1 1 1 C15 C 13 111.66 ? ? 1 ? ? ? ? ? A2 ? bmse010292 1 13 ? 1 1 1 1 1 C11 C 13 118.31 ? ? 1 ? ? ? ? ? B5 ? bmse010292 1 14 ? 1 1 1 1 1 C10 C 13 119.54 ? ? 1 ? ? ? ? ? A6 ? bmse010292 1 15 ? 1 1 1 1 1 C9 C 13 119.82 ? ? 1 ? ? ? ? ? B6 ? bmse010292 1 16 ? 1 1 1 1 1 C7 C 13 122.13 ? ? 1 ? ? ? ? ? BB ? bmse010292 1 17 ? 1 1 1 1 1 C10 C 13 122.83 ? ? 1 ? ? ? ? ? A5 ? bmse010292 1 18 ? 1 1 1 1 1 C21 C 13 131.54 ? ? 1 ? ? ? ? ? B1 ? bmse010292 1 19 ? 1 1 1 1 1 C8 C 13 133.87 ? ? 1 ? ? ? ? ? BA ? bmse010292 1 20 ? 1 1 1 1 1 C22 C 13 135.18 ? ? 1 ? ? ? ? ? A1 ? bmse010292 1 21 ? 1 1 1 1 1 C23 C 13 139.92 ? ? 1 ? ? ? ? ? A4 ? bmse010292 1 22 ? 1 1 1 1 1 C24 C 13 148.02 ? ? 1 ? ? ? ? ? B4 ? bmse010292 1 23 ? 1 1 1 1 1 C25 C 13 150.71 ? ? 1 ? ? ? ? ? B3 ? bmse010292 1 24 ? 1 1 1 1 1 C26 C 13 151.12 ? ? 1 ? ? ? ? ? A3 ? bmse010292 1 25 ? 1 1 1 1 1 C19 C 13 168.76 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010292 1 26 ? 1 1 1 1 1 C20 C 13 169.65 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010292 1 27 ? 1 1 1 1 1 C17 C 13 170.54 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010292 1 28 ? 1 1 1 1 1 C18 C 13 170.84 ? ? 1 ? ? ? ? ? BGAcC=O ? bmse010292 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 bmse010292 _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 13C' 2 $sample_2 bmse010292 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 ? ? bmse010292 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 1 1 C3 C 13 20.44 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010292 2 2 ? 1 1 1 1 1 C4 C 13 20.58 ? ? 1 ? ? ? ? ? AAcMe ? bmse010292 2 3 ? 1 1 1 1 1 C2 C 13 20.78 ? ? 1 ? ? ? ? ? GAcMe ? bmse010292 2 4 ? 1 1 1 1 1 C1 C 13 20.91 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010292 2 5 ? 1 1 1 1 1 C6 C 13 56.24 ? ? 1 ? ? ? ? ? A3OMe ? bmse010292 2 6 ? 1 1 1 1 1 C5 C 13 56.29 ? ? 1 ? ? ? ? ? B3OMe ? bmse010292 2 7 ? 1 1 1 1 1 C16 C 13 63.56 ? ? 1 ? ? ? ? ? G ? bmse010292 2 8 ? 1 1 1 1 1 C13 C 13 65.36 ? ? 1 ? ? ? ? ? BG ? bmse010292 2 9 ? 1 1 1 1 1 C28 C 13 75.32 ? ? 1 ? ? ? ? ? A ? bmse010292 2 10 ? 1 1 1 1 1 C27 C 13 80.56 ? ? 1 ? ? ? ? ? B ? bmse010292 2 11 ? 1 1 1 1 1 C14 C 13 111.31 ? ? 1 ? ? ? ? ? B2 ? bmse010292 2 12 ? 1 1 1 1 1 C15 C 13 112.64 ? ? 1 ? ? ? ? ? A2 ? bmse010292 2 13 ? 1 1 1 1 1 C11 C 13 118.74 ? ? 1 ? ? ? ? ? B5 ? bmse010292 2 14 ? 1 1 1 1 1 C10 C 13 120.30 ? ? 1 ? ? ? ? ? A6 ? bmse010292 2 15 ? 1 1 1 1 1 C9 C 13 120.54 ? ? 1 ? ? ? ? ? B6 ? bmse010292 2 16 ? 1 1 1 1 1 C7 C 13 123.26 ? ? 1 ? ? ? ? ? BB ? bmse010292 2 17 ? 1 1 1 1 1 C10 C 13 123.56 ? ? 1 ? ? ? ? ? A5 ? bmse010292 2 18 ? 1 1 1 1 1 C21 C 13 132.35 ? ? 1 ? ? ? ? ? B1 ? bmse010292 2 19 ? 1 1 1 1 1 C8 C 13 134.16 ? ? 1 ? ? ? ? ? BA ? bmse010292 2 20 ? 1 1 1 1 1 C22 C 13 136.61 ? ? 1 ? ? ? ? ? A1 ? bmse010292 2 21 ? 1 1 1 1 1 C23 C 13 140.92 ? ? 1 ? ? ? ? ? A4 ? bmse010292 2 22 ? 1 1 1 1 1 C24 C 13 149.09 ? ? 1 ? ? ? ? ? B4 ? bmse010292 2 23 ? 1 1 1 1 1 C25 C 13 151.75 ? ? 1 ? ? ? ? ? B3 ? bmse010292 2 24 ? 1 1 1 1 1 C26 C 13 152.22 ? ? 1 ? ? ? ? ? A3 ? bmse010292 2 25 ? 1 1 1 1 1 C19 C 13 168.89 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010292 2 26 ? 1 1 1 1 1 C20 C 13 170.00 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010292 2 27 ? 1 1 1 1 1 C17 C 13 170.68 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010292 2 28 ? 1 1 1 1 1 C18 C 13 170.77 ? ? 1 ? ? ? ? ? BGAcC=O ? bmse010292 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 bmse010292 _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 3 '1D 13C' 3 $sample_3 bmse010292 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 ? ? bmse010292 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 1 1 C3 C 13 20.38 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010292 3 2 ? 1 1 1 1 1 C4 C 13 20.46 ? ? 1 ? ? ? ? ? AAcMe ? bmse010292 3 3 ? 1 1 1 1 1 C2 C 13 20.75 ? ? 1 ? ? ? ? ? GAcMe ? bmse010292 3 4 ? 1 1 1 1 1 C1 C 13 20.72 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010292 3 5 ? 1 1 1 1 1 C6 C 13 55.67 ? ? 1 ? ? ? ? ? A3OMe ? bmse010292 3 6 ? 1 1 1 1 1 C5 C 13 55.84 ? ? 1 ? ? ? ? ? B3OMe ? bmse010292 3 7 ? 1 1 1 1 1 C16 C 13 62.49 ? ? 1 ? ? ? ? ? G ? bmse010292 3 8 ? 1 1 1 1 1 C13 C 13 64.45 ? ? 1 ? ? ? ? ? BG ? bmse010292 3 9 ? 1 1 1 1 1 C28 C 13 74.28 ? ? 1 ? ? ? ? ? A ? bmse010292 3 10 ? 1 1 1 1 1 C27 C 13 78.95 ? ? 1 ? ? ? ? ? B ? bmse010292 3 11 ? 1 1 1 1 1 C14 C 13 110.22 ? ? 1 ? ? ? ? ? B2 ? bmse010292 3 12 ? 1 1 1 1 1 C15 C 13 111.65 ? ? 1 ? ? ? ? ? A2 ? bmse010292 3 13 ? 1 1 1 1 1 C11 C 13 116.99 ? ? 1 ? ? ? ? ? B5 ? bmse010292 3 14 ? 1 1 1 1 1 C10 C 13 119.46 ? ? 1 ? ? ? ? ? A6 ? bmse010292 3 15 ? 1 1 1 1 1 C9 C 13 119.56 ? ? 1 ? ? ? ? ? B6 ? bmse010292 3 16 ? 1 1 1 1 1 C7 C 13 122.35 ? ? 1 ? ? ? ? ? BB ? bmse010292 3 17 ? 1 1 1 1 1 C10 C 13 122.74 ? ? 1 ? ? ? ? ? A5 ? bmse010292 3 18 ? 1 1 1 1 1 C21 C 13 130.64 ? ? 1 ? ? ? ? ? B1 ? bmse010292 3 19 ? 1 1 1 1 1 C8 C 13 132.99 ? ? 1 ? ? ? ? ? BA ? bmse010292 3 20 ? 1 1 1 1 1 C22 C 13 135.40 ? ? 1 ? ? ? ? ? A1 ? bmse010292 3 21 ? 1 1 1 1 1 C23 C 13 139.23 ? ? 1 ? ? ? ? ? A4 ? bmse010292 3 22 ? 1 1 1 1 1 C24 C 13 147.56 ? ? 1 ? ? ? ? ? B4 ? bmse010292 3 23 ? 1 1 1 1 1 C25 C 13 150.09 ? ? 1 ? ? ? ? ? B3 ? bmse010292 3 24 ? 1 1 1 1 1 C26 C 13 150.73 ? ? 1 ? ? ? ? ? A3 ? bmse010292 3 25 ? 1 1 1 1 1 C19 C 13 168.48 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010292 3 26 ? 1 1 1 1 1 C20 C 13 169.45 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010292 3 27 ? 1 1 1 1 1 C17 C 13 170.05 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010292 3 28 ? 1 1 1 1 1 C18 C 13 170.21 ? ? 1 ? ? ? ? ? BGAcC=O ? bmse010292 3 stop_ save_