################################### # 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 bmse010180 _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 bmse010180 1 2 '1D 13C' 1 $sample_1 bmse010180 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 ? ? bmse010180 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 20.31 ? ? 1 ? ? ? ? ? BA ? bmse010180 1 2 ? ? 1 1 ? 1 C2 C 13 20.50 ? ? 1 ? ? ? ? ? AGAcMe ? bmse010180 1 3 ? ? 1 1 ? 1 C4 C 13 20.77 ? ? 1 ? ? ? ? ? AAAcMe ? bmse010180 1 4 ? ? 1 1 ? 1 C3 C 13 20.88 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010180 1 5 ? ? 1 1 ? 1 C13 C 13 62.15 ? ? 1 ? ? ? ? ? G ? bmse010180 1 6 ? ? 1 1 ? 1 C22 C 13 73.33 ? ? 1 ? ? ? ? ? A ? bmse010180 1 7 ? ? 1 1 ? 1 C21 C 13 78.69 ? ? 1 ? ? ? ? ? B ? bmse010180 1 8 ? ? 1 1 ? 1 C9 C 13 116.76 ? ? 1 ? ? ? ? ? B3 ? bmse010180 1 9 ? ? 1 1 ? 1 C10 C 13 116.76 ? ? 1 ? ? ? ? ? B5 ? bmse010180 1 10 ? ? 1 1 ? 1 C11 C 13 121.44 ? ? 1 ? ? ? ? ? A3 ? bmse010180 1 11 ? ? 1 1 ? 1 C12 C 13 121.44 ? ? 1 ? ? ? ? ? A5 ? bmse010180 1 12 ? ? 1 1 ? 1 C7 C 13 128.30 ? ? 1 ? ? ? ? ? A2 ? bmse010180 1 13 ? ? 1 1 ? 1 C8 C 13 128.30 ? ? 1 ? ? ? ? ? A6 ? bmse010180 1 14 ? ? 1 1 ? 1 C5 C 13 129.88 ? ? 1 ? ? ? ? ? B2 ? bmse010180 1 15 ? ? 1 1 ? 1 C6 C 13 129.88 ? ? 1 ? ? ? ? ? B6 ? bmse010180 1 16 ? ? 1 1 ? 1 C14 C 13 131.39 ? ? 1 ? ? ? ? ? B1 ? bmse010180 1 17 ? ? 1 1 ? 1 C18 C 13 133.83 ? ? 1 ? ? ? ? ? A1 ? bmse010180 1 18 ? ? 1 1 ? 1 C19 C 13 150.54 ? ? 1 ? ? ? ? ? A4 ? bmse010180 1 19 ? ? 1 1 ? 1 C20 C 13 155.77 ? ? 1 ? ? ? ? ? B4 ? bmse010180 1 20 ? ? 1 1 ? 1 C16 C 13 168.99 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010180 1 21 ? ? 1 1 ? 1 C17 C 13 169.31 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010180 1 22 ? ? 1 1 ? 1 C15 C 13 170.48 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010180 1 23 ? ? 1 1 ? 1 H33 H 1 2.02 ? ? 1 ? ? ? ? ? AGAcMe ? bmse010180 1 24 ? ? 1 1 ? 1 H34 H 1 2.02 ? ? 1 ? ? ? ? ? AGAcMe ? bmse010180 1 25 ? ? 1 1 ? 1 H35 H 1 2.02 ? ? 1 ? ? ? ? ? AGAcMe ? bmse010180 1 26 ? ? 1 1 ? 1 H39 H 1 2.09 ? ? 1 ? ? ? ? ? AAAcMe ? bmse010180 1 27 ? ? 1 1 ? 1 H40 H 1 2.09 ? ? 1 ? ? ? ? ? AAAcMe ? bmse010180 1 28 ? ? 1 1 ? 1 H41 H 1 2.09 ? ? 1 ? ? ? ? ? AAAcMe ? bmse010180 1 29 ? ? 1 1 ? 1 H30 H 1 2.28 ? ? 1 ? ? ? ? ? BA ? bmse010180 1 30 ? ? 1 1 ? 1 H31 H 1 2.28 ? ? 1 ? ? ? ? ? BA ? bmse010180 1 31 ? ? 1 1 ? 1 H32 H 1 2.28 ? ? 1 ? ? ? ? ? BA ? bmse010180 1 32 ? ? 1 1 ? 1 H36 H 1 2.28 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010180 1 33 ? ? 1 1 ? 1 H37 H 1 2.28 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010180 1 34 ? ? 1 1 ? 1 H38 H 1 2.28 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010180 1 35 ? ? 1 1 ? 1 H50 H 1 4.20 ? ? 1 ? ? ? ? ? G1 ? bmse010180 1 36 ? ? 1 1 ? 1 H51 H 1 4.37 ? ? 1 ? ? ? ? ? G2 ? bmse010180 1 37 ? ? 1 1 ? 1 H52 H 1 4.66 ? ? 1 ? ? ? ? ? B ? bmse010180 1 38 ? ? 1 1 ? 1 H53 H 1 6.04 ? ? 1 ? ? ? ? ? A ? bmse010180 1 39 ? ? 1 1 ? 1 H46 H 1 6.77 ? ? 1 ? ? ? ? ? B3 ? bmse010180 1 40 ? ? 1 1 ? 1 H47 H 1 6.77 ? ? 1 ? ? ? ? ? B5 ? bmse010180 1 41 ? ? 1 1 ? 1 H42 H 1 7.07 ? ? 1 ? ? ? ? ? B2 ? bmse010180 1 42 ? ? 1 1 ? 1 H43 H 1 7.07 ? ? 1 ? ? ? ? ? B6 ? bmse010180 1 43 ? ? 1 1 ? 1 H48 H 1 7.07 ? ? 1 ? ? ? ? ? A3 ? bmse010180 1 44 ? ? 1 1 ? 1 H49 H 1 7.07 ? ? 1 ? ? ? ? ? A5 ? bmse010180 1 45 ? ? 1 1 ? 1 H44 H 1 7.42 ? ? 1 ? ? ? ? ? A2 ? bmse010180 1 46 ? ? 1 1 ? 1 H45 H 1 7.42 ? ? 1 ? ? ? ? ? A6 ? bmse010180 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 bmse010180 _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 3 '1D 1H' 2 $sample_2 bmse010180 2 4 '1D 13C' 2 $sample_2 bmse010180 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 ? ? bmse010180 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 20.49 ? ? 1 ? ? ? ? ? BA ? bmse010180 2 2 ? ? 1 1 ? 1 C2 C 13 20.58 ? ? 1 ? ? ? ? ? AGAcMe ? bmse010180 2 3 ? ? 1 1 ? 1 C4 C 13 20.86 ? ? 1 ? ? ? ? ? AAAcMe ? bmse010180 2 4 ? ? 1 1 ? 1 C3 C 13 20.94 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010180 2 5 ? ? 1 1 ? 1 C13 C 13 62.86 ? ? 1 ? ? ? ? ? G ? bmse010180 2 6 ? ? 1 1 ? 1 C22 C 13 74.12 ? ? 1 ? ? ? ? ? A ? bmse010180 2 7 ? ? 1 1 ? 1 C21 C 13 79.27 ? ? 1 ? ? ? ? ? B ? bmse010180 2 8 ? ? 1 1 ? 1 C9 C 13 117.56 ? ? 1 ? ? ? ? ? B3 ? bmse010180 2 9 ? ? 1 1 ? 1 C10 C 13 117.56 ? ? 1 ? ? ? ? ? B5 ? bmse010180 2 10 ? ? 1 1 ? 1 C11 C 13 122.49 ? ? 1 ? ? ? ? ? A3 ? bmse010180 2 11 ? ? 1 1 ? 1 C12 C 13 122.49 ? ? 1 ? ? ? ? ? A5 ? bmse010180 2 12 ? ? 1 1 ? 1 C7 C 13 129.31 ? ? 1 ? ? ? ? ? A2 ? bmse010180 2 13 ? ? 1 1 ? 1 C8 C 13 129.31 ? ? 1 ? ? ? ? ? A6 ? bmse010180 2 14 ? ? 1 1 ? 1 C5 C 13 130.74 ? ? 1 ? ? ? ? ? B2 ? bmse010180 2 15 ? ? 1 1 ? 1 C6 C 13 130.74 ? ? 1 ? ? ? ? ? B6 ? bmse010180 2 16 ? ? 1 1 ? 1 C14 C 13 131.85 ? ? 1 ? ? ? ? ? B1 ? bmse010180 2 17 ? ? 1 1 ? 1 C18 C 13 135.33 ? ? 1 ? ? ? ? ? A1 ? bmse010180 2 18 ? ? 1 1 ? 1 C19 C 13 151.79 ? ? 1 ? ? ? ? ? A4 ? bmse010180 2 19 ? ? 1 1 ? 1 C20 C 13 157.04 ? ? 1 ? ? ? ? ? B4 ? bmse010180 2 20 ? ? 1 1 ? 1 C16 C 13 169.53 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010180 2 21 ? ? 1 1 ? 1 C17 C 13 169.86 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010180 2 22 ? ? 1 1 ? 1 C15 C 13 170.76 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010180 2 23 ? ? 1 1 ? 1 HX H 1 1.94 ? ? 1 ? ? ? ? ? AGAcMe ? bmse010180 2 24 ? ? 1 1 ? 1 HX H 1 1.94 ? ? 1 ? ? ? ? ? AGAcMe ? bmse010180 2 25 ? ? 1 1 ? 1 HX H 1 1.94 ? ? 1 ? ? ? ? ? AGAcMe ? bmse010180 2 26 ? ? 1 1 ? 1 HX H 1 2.06 ? ? 1 ? ? ? ? ? AAAcMe ? bmse010180 2 27 ? ? 1 1 ? 1 HX H 1 2.06 ? ? 1 ? ? ? ? ? AAAcMe ? bmse010180 2 28 ? ? 1 1 ? 1 HX H 1 2.06 ? ? 1 ? ? ? ? ? AAAcMe ? bmse010180 2 29 ? ? 1 1 ? 1 HX H 1 2.23 ? ? 1 ? ? ? ? ? BA ? bmse010180 2 30 ? ? 1 1 ? 1 HX H 1 2.23 ? ? 1 ? ? ? ? ? BA ? bmse010180 2 31 ? ? 1 1 ? 1 HX H 1 2.23 ? ? 1 ? ? ? ? ? BA ? bmse010180 2 32 ? ? 1 1 ? 1 HX H 1 2.23 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010180 2 33 ? ? 1 1 ? 1 HX H 1 2.23 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010180 2 34 ? ? 1 1 ? 1 HX H 1 2.23 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010180 2 35 ? ? 1 1 ? 1 HX H 1 4.23 ? ? 1 ? ? ? ? ? G1 ? bmse010180 2 36 ? ? 1 1 ? 1 HX H 1 4.34 ? ? 1 ? ? ? ? ? G2 ? bmse010180 2 37 ? ? 1 1 ? 1 HX H 1 4.83 ? ? 1 ? ? ? ? ? B ? bmse010180 2 38 ? ? 1 1 ? 1 HX H 1 6.04 ? ? 1 ? ? ? ? ? A ? bmse010180 2 39 ? ? 1 1 ? 1 HX H 1 6.85 ? ? 1 ? ? ? ? ? B3 ? bmse010180 2 40 ? ? 1 1 ? 1 HX H 1 6.85 ? ? 1 ? ? ? ? ? B5 ? bmse010180 2 41 ? ? 1 1 ? 1 HX H 1 7.08 ? ? 1 ? ? ? ? ? B2 ? bmse010180 2 42 ? ? 1 1 ? 1 HX H 1 7.08 ? ? 1 ? ? ? ? ? B6 ? bmse010180 2 43 ? ? 1 1 ? 1 HX H 1 7.08 ? ? 1 ? ? ? ? ? A3 ? bmse010180 2 44 ? ? 1 1 ? 1 HX H 1 7.08 ? ? 1 ? ? ? ? ? A5 ? bmse010180 2 45 ? ? 1 1 ? 1 HX H 1 7.51 ? ? 1 ? ? ? ? ? A2 ? bmse010180 2 46 ? ? 1 1 ? 1 HX H 1 7.51 ? ? 1 ? ? ? ? ? A6 ? bmse010180 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 bmse010180 _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 5 '1D 13C' 3 $sample_3 bmse010180 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 ? ? bmse010180 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 20.04 ? ? 1 ? ? ? ? ? BA ? bmse010180 3 2 ? ? 1 1 ? 1 C2 C 13 20.40 ? ? 1 ? ? ? ? ? AGAcMe ? bmse010180 3 3 ? ? 1 1 ? 1 C4 C 13 20.63 ? ? 1 ? ? ? ? ? AAAcMe ? bmse010180 3 4 ? ? 1 1 ? 1 C3 C 13 20.77 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010180 3 5 ? ? 1 1 ? 1 C13 C 13 61.77 ? ? 1 ? ? ? ? ? G ? bmse010180 3 6 ? ? 1 1 ? 1 C22 C 13 72.74 ? ? 1 ? ? ? ? ? A ? bmse010180 3 7 ? ? 1 1 ? 1 C21 C 13 77.41 ? ? 1 ? ? ? ? ? B ? bmse010180 3 8 ? ? 1 1 ? 1 C9 C 13 116.37 ? ? 1 ? ? ? ? ? B3 ? bmse010180 3 9 ? ? 1 1 ? 1 C10 C 13 116.37 ? ? 1 ? ? ? ? ? B5 ? bmse010180 3 10 ? ? 1 1 ? 1 C11 C 13 121.66 ? ? 1 ? ? ? ? ? A3 ? bmse010180 3 11 ? ? 1 1 ? 1 C12 C 13 121.66 ? ? 1 ? ? ? ? ? A5 ? bmse010180 3 12 ? ? 1 1 ? 1 C7 C 13 128.31 ? ? 1 ? ? ? ? ? A2 ? bmse010180 3 13 ? ? 1 1 ? 1 C8 C 13 128.31 ? ? 1 ? ? ? ? ? A6 ? bmse010180 3 14 ? ? 1 1 ? 1 C5 C 13 130.33 ? ? 1 ? ? ? ? ? B2 ? bmse010180 3 15 ? ? 1 1 ? 1 C6 C 13 130.33 ? ? 1 ? ? ? ? ? B6 ? bmse010180 3 16 ? ? 1 1 ? 1 C14 C 13 130.51 ? ? 1 ? ? ? ? ? B1 ? bmse010180 3 17 ? ? 1 1 ? 1 C18 C 13 134.09 ? ? 1 ? ? ? ? ? A1 ? bmse010180 3 18 ? ? 1 1 ? 1 C19 C 13 150.23 ? ? 1 ? ? ? ? ? A4 ? bmse010180 3 19 ? ? 1 1 ? 1 C20 C 13 155.46 ? ? 1 ? ? ? ? ? B4 ? bmse010180 3 20 ? ? 1 1 ? 1 C16 C 13 169.05 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010180 3 21 ? ? 1 1 ? 1 C17 C 13 169.21 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010180 3 22 ? ? 1 1 ? 1 C15 C 13 170.04 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010180 3 stop_ save_