################################### # 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 bmse010094 _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 bmse010094 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 ? ? bmse010094 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 20.78 ? ? 1 ? ? ? ? ? AcMe ? bmse010094 1 2 ? ? 1 1 ? 1 C2 C 13 55.79 ? ? 4 ? ? ? ? ? OMe ? bmse010094 1 3 ? ? 1 1 ? 1 C3 C 13 55.96 ? ? 4 ? ? ? ? ? OMe ? bmse010094 1 4 ? ? 1 1 ? 1 C4 C 13 56.07 ? ? 4 ? ? ? ? ? OMe ? bmse010094 1 5 ? ? 1 1 ? 1 C12 C 13 64.62 ? ? 1 ? ? ? ? ? G ? bmse010094 1 6 ? ? 1 1 ? 1 C19 C 13 80.28 ? ? 1 ? ? ? ? ? B ? bmse010094 1 7 ? ? 1 1 ? 1 C11 C 13 110.22 ? ? 1 ? ? ? ? ? A2 ? bmse010094 1 8 ? ? 1 1 ? 1 C10 C 13 111.10 ? ? 1 ? ? ? ? ? A5 ? bmse010094 1 9 ? ? 1 1 ? 1 C7 C 13 112.67 ? ? 1 ? ? ? ? ? B2 ? bmse010094 1 10 ? ? 1 1 ? 1 C8 C 13 118.05 ? ? 1 ? ? ? ? ? B5 ? bmse010094 1 11 ? ? 1 1 ? 1 C6 C 13 120.96 ? ? 1 ? ? ? ? ? B6 ? bmse010094 1 12 ? ? 1 1 ? 1 C9 C 13 123.33 ? ? 1 ? ? ? ? ? A6 ? bmse010094 1 13 ? ? 1 1 ? 1 C5 C 13 123.76 ? ? 1 ? ? ? ? ? B1 ? bmse010094 1 14 ? ? 1 1 ? 1 C14 C 13 128.04 ? ? 1 ? ? ? ? ? A1 ? bmse010094 1 15 ? ? 1 1 ? 1 C17 C 13 146.92 ? ? 1 ? ? ? ? ? B4 ? bmse010094 1 16 ? ? 1 1 ? 1 C18 C 13 149.04 ? ? 1 ? ? ? ? ? A3 ? bmse010094 1 17 ? ? 1 1 ? 1 C15 C 13 150.32 ? ? 1 ? ? ? ? ? B3 ? bmse010094 1 18 ? ? 1 1 ? 1 C16 C 13 153.88 ? ? 1 ? ? ? ? ? A4 ? bmse010094 1 19 ? ? 1 1 ? 1 C13 C 13 170.84 ? ? 1 ? ? ? ? ? AcC=O ? bmse010094 1 20 ? ? 1 1 ? 1 C20 C 13 194.05 ? ? 1 ? ? ? ? ? A ? bmse010094 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 2 bmse010094 1 1 3 bmse010094 1 1 4 bmse010094 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 bmse010094 _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 bmse010094 2 3 '1D 13C' 2 $sample_2 bmse010094 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 ? ? bmse010094 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 20.64 ? ? 1 ? ? ? ? ? AcMe ? bmse010094 2 2 ? ? 1 1 ? 1 C2 C 13 56.05 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2 3 ? ? 1 1 ? 1 C3 C 13 56.17 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2 4 ? ? 1 1 ? 1 C4 C 13 56.22 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2 5 ? ? 1 1 ? 1 C12 C 13 64.85 ? ? 1 ? ? ? ? ? G ? bmse010094 2 6 ? ? 1 1 ? 1 C19 C 13 80.00 ? ? 1 ? ? ? ? ? B ? bmse010094 2 7 ? ? 1 1 ? 1 C11 C 13 111.59 ? ? 1 ? ? ? ? ? A2 ? bmse010094 2 8 ? ? 1 1 ? 1 C10 C 13 112.06 ? ? 1 ? ? ? ? ? A5 ? bmse010094 2 9 ? ? 1 1 ? 1 C7 C 13 113.85 ? ? 1 ? ? ? ? ? B2 ? bmse010094 2 10 ? ? 1 1 ? 1 C8 C 13 117.99 ? ? 1 ? ? ? ? ? B5 ? bmse010094 2 11 ? ? 1 1 ? 1 C6 C 13 121.57 ? ? 1 ? ? ? ? ? B6 ? bmse010094 2 12 ? ? 1 1 ? 1 C9 C 13 123.69 ? ? 1 ? ? ? ? ? A6 ? bmse010094 2 13 ? ? 1 1 ? 1 C5 C 13 124.27 ? ? 1 ? ? ? ? ? B1 ? bmse010094 2 14 ? ? 1 1 ? 1 C14 C 13 128.96 ? ? 1 ? ? ? ? ? A1 ? bmse010094 2 15 ? ? 1 1 ? 1 C17 C 13 147.95 ? ? 1 ? ? ? ? ? B4 ? bmse010094 2 16 ? ? 1 1 ? 1 C18 C 13 150.13 ? ? 1 ? ? ? ? ? A3 ? bmse010094 2 17 ? ? 1 1 ? 1 C15 C 13 151.25 ? ? 1 ? ? ? ? ? B3 ? bmse010094 2 18 ? ? 1 1 ? 1 C16 C 13 155.11 ? ? 1 ? ? ? ? ? A4 ? bmse010094 2 19 ? ? 1 1 ? 1 C13 C 13 170.89 ? ? 1 ? ? ? ? ? AcC=O ? bmse010094 2 20 ? ? 1 1 ? 1 C20 C 13 194.24 ? ? 1 ? ? ? ? ? A ? bmse010094 2 21 ? ? 1 1 ? 1 H28 H 1 1.98 ? ? 1 ? ? ? ? ? AcMe ? bmse010094 2 22 ? ? 1 1 ? 1 H29 H 1 1.98 ? ? 1 ? ? ? ? ? AcMe ? bmse010094 2 23 ? ? 1 1 ? 1 H30 H 1 1.98 ? ? 1 ? ? ? ? ? AcMe ? bmse010094 2 24 ? ? 1 1 ? 1 H31 H 1 3.77 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2 25 ? ? 1 1 ? 1 H32 H 1 3.77 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2 26 ? ? 1 1 ? 1 H33 H 1 3.77 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2 27 ? ? 1 1 ? 1 H34 H 1 3.85 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2 28 ? ? 1 1 ? 1 H35 H 1 3.85 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2 29 ? ? 1 1 ? 1 H36 H 1 3.85 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2 30 ? ? 1 1 ? 1 H37 H 1 3.89 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2 31 ? ? 1 1 ? 1 H38 H 1 3.89 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2 32 ? ? 1 1 ? 1 H39 H 1 3.89 ? ? 4 ? ? ? ? ? OMe ? bmse010094 2 33 ? ? 1 1 ? 1 H47 H 1 4.47 ? ? 1 ? ? ? ? ? G1 ? bmse010094 2 34 ? ? 1 1 ? 1 H48 H 1 4.62 ? ? 1 ? ? ? ? ? G2 ? bmse010094 2 35 ? ? 1 1 ? 1 H49 H 1 5.81 ? ? 1 ? ? ? ? ? B ? bmse010094 2 36 ? ? 1 1 ? 1 H54 H 1 7.06 ? ? 1 ? ? ? ? ? A5 ? bmse010094 2 37 ? ? 1 1 ? 1 H46 H 1 7.66 ? ? 1 ? ? ? ? ? A2 ? bmse010094 2 38 ? ? 1 1 ? 1 H44 H 1 7.84 ? ? 1 ? ? ? ? ? A6 ? bmse010094 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 2 bmse010094 2 1 3 bmse010094 2 1 4 bmse010094 2 2 24 bmse010094 2 2 25 bmse010094 2 2 26 bmse010094 2 2 27 bmse010094 2 2 28 bmse010094 2 2 29 bmse010094 2 2 30 bmse010094 2 2 31 bmse010094 2 2 32 bmse010094 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 bmse010094 _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 bmse010094 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 ? ? bmse010094 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 20.44 ? ? 1 ? ? ? ? ? AcMe ? bmse010094 3 2 ? ? 1 1 ? 1 C2 C 13 55.40 ? ? 4 ? ? ? ? ? OMe ? bmse010094 3 3 ? ? 1 1 ? 1 C3 C 13 55.53 ? ? 4 ? ? ? ? ? OMe ? bmse010094 3 4 ? ? 1 1 ? 1 C4 C 13 55.74 ? ? 4 ? ? ? ? ? OMe ? bmse010094 3 5 ? ? 1 1 ? 1 C12 C 13 63.60 ? ? 1 ? ? ? ? ? G ? bmse010094 3 6 ? ? 1 1 ? 1 C19 C 13 79.08 ? ? 1 ? ? ? ? ? B ? bmse010094 3 7 ? ? 1 1 ? 1 C11 C 13 110.70 ? ? 1 ? ? ? ? ? A2 ? bmse010094 3 8 ? ? 1 1 ? 1 C10 C 13 110.98 ? ? 1 ? ? ? ? ? A5 ? bmse010094 3 9 ? ? 1 1 ? 1 C7 C 13 112.88 ? ? 1 ? ? ? ? ? B2 ? bmse010094 3 10 ? ? 1 1 ? 1 C8 C 13 115.61 ? ? 1 ? ? ? ? ? B5 ? bmse010094 3 11 ? ? 1 1 ? 1 C6 C 13 120.53 ? ? 1 ? ? ? ? ? B6 ? bmse010094 3 12 ? ? 1 1 ? 1 C9 C 13 122.28 ? ? 1 ? ? ? ? ? A6 ? bmse010094 3 13 ? ? 1 1 ? 1 C5 C 13 123.23 ? ? 1 ? ? ? ? ? B1 ? bmse010094 3 14 ? ? 1 1 ? 1 C14 C 13 127.29 ? ? 1 ? ? ? ? ? A1 ? bmse010094 3 15 ? ? 1 1 ? 1 C17 C 13 146.33 ? ? 1 ? ? ? ? ? B4 ? bmse010094 3 16 ? ? 1 1 ? 1 C18 C 13 148.58 ? ? 1 ? ? ? ? ? A3 ? bmse010094 3 17 ? ? 1 1 ? 1 C15 C 13 149.37 ? ? 1 ? ? ? ? ? B3 ? bmse010094 3 18 ? ? 1 1 ? 1 C16 C 13 153.67 ? ? 1 ? ? ? ? ? A4 ? bmse010094 3 19 ? ? 1 1 ? 1 C13 C 13 170.00 ? ? 1 ? ? ? ? ? AcC=O ? bmse010094 3 20 ? ? 1 1 ? 1 C20 C 13 193.22 ? ? 1 ? ? ? ? ? A ? bmse010094 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 2 bmse010094 3 1 3 bmse010094 3 1 4 bmse010094 3 stop_ save_