################################### # 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 bmse010298 _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 bmse010298 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 ? ? bmse010298 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 C4 C 13 20.63 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010298 1 2 ? 1 1 1 1 1 C3 C 13 20.73 ? ? 1 ? ? ? ? ? GAcMe ? bmse010298 1 3 ? 1 1 1 1 1 C2 C 13 20.98 ? ? 1 ? ? ? ? ? CGAcMe ? bmse010298 1 4 ? 1 1 1 1 1 C1 C 13 20.98 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010298 1 5 ? 1 1 1 1 1 C7 C 13 55.73 ? ? 1 ? ? ? ? ? A3OMe ? bmse010298 1 6 ? 1 1 1 1 1 C5 C 13 55.91 ? ? 1 ? ? ? ? ? B3OMe ? bmse010298 1 7 ? 1 1 1 1 1 C6 C 13 55.94 ? ? 1 ? ? ? ? ? C3OMe ? bmse010298 1 8 ? 1 1 1 1 1 C23 C 13 63.37 ? ? 1 ? ? ? ? ? G ? bmse010298 1 9 ? 1 1 1 1 1 C19 C 13 65.08 ? ? 1 ? ? ? ? ? CG ? bmse010298 1 10 ? 1 1 1 1 1 C18 C 13 65.12 ? ? 1 ? ? ? ? ? BG ? bmse010298 1 11 ? 1 1 1 1 1 C38 C 13 80.17 ? ? 1 ? ? ? ? ? A ? bmse010298 1 12 ? 1 1 1 1 1 C37 C 13 81.92 ? ? 1 ? ? ? ? ? B ? bmse010298 1 13 ? 1 1 1 1 1 C21 C 13 109.94 ? ? 1 ? ? ? ? ? C2 ? bmse010298 1 14 ? 1 1 1 1 1 C20 C 13 110.11 ? ? 1 ? ? ? ? ? B2 ? bmse010298 1 15 ? 1 1 1 1 1 C22 C 13 111.29 ? ? 1 ? ? ? ? ? A2 ? bmse010298 1 16 ? 1 1 1 1 1 C16 C 13 116.41 ? ? 1 ? ? ? ? ? C5 ? bmse010298 1 17 ? 1 1 1 1 1 C15 C 13 118.92 ? ? 1 ? ? ? ? ? B5 ? bmse010298 1 18 ? 1 1 1 1 1 C13 C 13 119.49 ? ? 1 ? ? ? ? ? C6 ? bmse010298 1 19 ? 1 1 1 1 1 C12 C 13 119.77 ? ? 1 ? ? ? ? ? B6 ? bmse010298 1 20 ? 1 1 1 1 1 C14 C 13 119.79 ? ? 1 ? ? ? ? ? A6 ? bmse010298 1 21 ? 1 1 1 1 1 C9 C 13 121.69 ? ? 1 ? ? ? ? ? CB ? bmse010298 1 22 ? 1 1 1 1 1 C8 C 13 122.03 ? ? 1 ? ? ? ? ? BB ? bmse010298 1 23 ? 1 1 1 1 1 C17 C 13 122.50 ? ? 1 ? ? ? ? ? A5 ? bmse010298 1 24 ? 1 1 1 1 1 C29 C 13 130.61 ? ? 1 ? ? ? ? ? C1 ? bmse010298 1 25 ? 1 1 1 1 1 C28 C 13 131.55 ? ? 1 ? ? ? ? ? B1 ? bmse010298 1 26 ? 1 1 1 1 1 C11 C 13 133.92 ? ? 1 ? ? ? ? ? CA ? bmse010298 1 27 ? 1 1 1 1 1 C10 C 13 134.02 ? ? 1 ? ? ? ? ? BA ? bmse010298 1 28 ? 1 1 1 1 1 C30 C 13 136.80 ? ? 1 ? ? ? ? ? A1 ? bmse010298 1 29 ? 1 1 1 1 1 C31 C 13 139.53 ? ? 1 ? ? ? ? ? A4 ? bmse010298 1 30 ? 1 1 1 1 1 C33 C 13 147.45 ? ? 1 ? ? ? ? ? C4 ? bmse010298 1 31 ? 1 1 1 1 1 C32 C 13 147.47 ? ? 1 ? ? ? ? ? B4 ? bmse010298 1 32 ? 1 1 1 1 1 C35 C 13 150.18 ? ? 1 ? ? ? ? ? C3 ? bmse010298 1 33 ? 1 1 1 1 1 C34 C 13 150.90 ? ? 1 ? ? ? ? ? B3 ? bmse010298 1 34 ? 1 1 1 1 1 C36 C 13 151.09 ? ? 1 ? ? ? ? ? A3 ? bmse010298 1 35 ? 1 1 1 1 1 C27 C 13 168.76 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010298 1 36 ? 1 1 1 1 1 C26 C 13 170.76 ? ? 1 ? ? ? ? ? AGAcC=O ? bmse010298 1 37 ? 1 1 1 1 1 C24 C 13 170.83 ? ? 1 ? ? ? ? ? DGAcC=O ? bmse010298 1 38 ? 1 1 1 1 1 C25 C 13 170.83 ? ? 1 ? ? ? ? ? CGAcC=O ? bmse010298 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 bmse010298 _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 bmse010298 2 3 '1D 13C' 2 $sample_2 bmse010298 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 ? ? bmse010298 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 C4 C 13 20.44 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010298 2 2 ? 1 1 1 1 1 C3 C 13 20.62 ? ? 1 ? ? ? ? ? GAcMe ? bmse010298 2 3 ? 1 1 1 1 1 C2 C 13 20.76 ? ? 1 ? ? ? ? ? CGAcMe ? bmse010298 2 4 ? 1 1 1 1 1 C1 C 13 20.78 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010298 2 5 ? 1 1 1 1 1 C7 C 13 56.23 ? ? 1 ? ? ? ? ? A3OMe ? bmse010298 2 6 ? 1 1 1 1 1 C5 C 13 56.23 ? ? 1 ? ? ? ? ? B3OMe ? bmse010298 2 7 ? 1 1 1 1 1 C6 C 13 56.39 ? ? 1 ? ? ? ? ? C3OMe ? bmse010298 2 8 ? 1 1 1 1 1 C23 C 13 63.56 ? ? 1 ? ? ? ? ? G ? bmse010298 2 9 ? 1 1 1 1 1 C19 C 13 65.37 ? ? 1 ? ? ? ? ? CG ? bmse010298 2 10 ? 1 1 1 1 1 C18 C 13 65.37 ? ? 1 ? ? ? ? ? BG ? bmse010298 2 11 ? 1 1 1 1 1 C38 C 13 80.85 ? ? 1 ? ? ? ? ? A ? bmse010298 2 12 ? 1 1 1 1 1 C37 C 13 81.74 ? ? 1 ? ? ? ? ? B ? bmse010298 2 13 ? 1 1 1 1 1 C21 C 13 111.16 ? ? 1 ? ? ? ? ? C2 ? bmse010298 2 14 ? 1 1 1 1 1 C20 C 13 111.32 ? ? 1 ? ? ? ? ? B2 ? bmse010298 2 15 ? 1 1 1 1 1 C22 C 13 112.74 ? ? 1 ? ? ? ? ? A2 ? bmse010298 2 16 ? 1 1 1 1 1 C16 C 13 117.41 ? ? 1 ? ? ? ? ? C5 ? bmse010298 2 17 ? 1 1 1 1 1 C15 C 13 119.23 ? ? 1 ? ? ? ? ? B5 ? bmse010298 2 18 ? 1 1 1 1 1 C13 C 13 120.45 ? ? 1 ? ? ? ? ? C6 ? bmse010298 2 19 ? 1 1 1 1 1 C12 C 13 120.50 ? ? 1 ? ? ? ? ? B6 ? bmse010298 2 20 ? 1 1 1 1 1 C14 C 13 120.51 ? ? 1 ? ? ? ? ? A6 ? bmse010298 2 21 ? 1 1 1 1 1 C9 C 13 122.99 ? ? 1 ? ? ? ? ? CB ? bmse010298 2 22 ? 1 1 1 1 1 C8 C 13 123.18 ? ? 1 ? ? ? ? ? BB ? bmse010298 2 23 ? 1 1 1 1 1 C17 C 13 123.26 ? ? 1 ? ? ? ? ? A5 ? bmse010298 2 24 ? 1 1 1 1 1 C29 C 13 131.73 ? ? 1 ? ? ? ? ? C1 ? bmse010298 2 25 ? 1 1 1 1 1 C28 C 13 132.34 ? ? 1 ? ? ? ? ? B1 ? bmse010298 2 26 ? 1 1 1 1 1 C11 C 13 134.22 ? ? 1 ? ? ? ? ? CA ? bmse010298 2 27 ? 1 1 1 1 1 C10 C 13 134.22 ? ? 1 ? ? ? ? ? BA ? bmse010298 2 28 ? 1 1 1 1 1 C30 C 13 137.52 ? ? 1 ? ? ? ? ? A1 ? bmse010298 2 29 ? 1 1 1 1 1 C31 C 13 140.65 ? ? 1 ? ? ? ? ? A4 ? bmse010298 2 30 ? 1 1 1 1 1 C33 C 13 148.20 ? ? 1 ? ? ? ? ? C4 ? bmse010298 2 31 ? 1 1 1 1 1 C32 C 13 148.66 ? ? 1 ? ? ? ? ? B4 ? bmse010298 2 32 ? 1 1 1 1 1 C35 C 13 151.43 ? ? 1 ? ? ? ? ? C3 ? bmse010298 2 33 ? 1 1 1 1 1 C34 C 13 151.91 ? ? 1 ? ? ? ? ? B3 ? bmse010298 2 34 ? 1 1 1 1 1 C36 C 13 152.12 ? ? 1 ? ? ? ? ? A3 ? bmse010298 2 35 ? 1 1 1 1 1 C27 C 13 168.85 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010298 2 36 ? 1 1 1 1 1 C26 C 13 170.72 ? ? 1 ? ? ? ? ? AGAcC=O ? bmse010298 2 37 ? 1 1 1 1 1 C24 C 13 170.74 ? ? 1 ? ? ? ? ? DGAcC=O ? bmse010298 2 38 ? 1 1 1 1 1 C25 C 13 170.77 ? ? 1 ? ? ? ? ? CGAcC=O ? bmse010298 2 39 ? 1 1 1 1 1 H93 H 1 5.62 ? ? 1 ? ? ? ? ? AA ? bmse010298 2 40 ? 1 1 1 1 1 H92 H 1 4.87 ? ? 1 ? ? ? ? ? AB ? bmse010298 2 41 ? 1 1 1 1 1 H90 H 1 4.45 ? ? 1 ? ? ? ? ? AG1 ? bmse010298 2 42 ? 1 1 1 1 1 H91 H 1 4.53 ? ? 1 ? ? ? ? ? AG2 ? bmse010298 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 bmse010298 _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 bmse010298 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 ? ? bmse010298 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 C4 C 13 20.33 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010298 3 2 ? 1 1 1 1 1 C3 C 13 20.42 ? ? 1 ? ? ? ? ? GAcMe ? bmse010298 3 3 ? 1 1 1 1 1 C2 C 13 20.70 ? ? 1 ? ? ? ? ? CGAcMe ? bmse010298 3 4 ? 1 1 1 1 1 C1 C 13 20.70 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010298 3 5 ? 1 1 1 1 1 C7 C 13 55.59 ? ? 1 ? ? ? ? ? A3OMe ? bmse010298 3 6 ? 1 1 1 1 1 C5 C 13 55.64 ? ? 1 ? ? ? ? ? B3OMe ? bmse010298 3 7 ? 1 1 1 1 1 C6 C 13 55.78 ? ? 1 ? ? ? ? ? C3OMe ? bmse010298 3 8 ? 1 1 1 1 1 C23 C 13 62.39 ? ? 1 ? ? ? ? ? G ? bmse010298 3 9 ? 1 1 1 1 1 C19 C 13 64.39 ? ? 1 ? ? ? ? ? CG ? bmse010298 3 10 ? 1 1 1 1 1 C18 C 13 64.39 ? ? 1 ? ? ? ? ? BG ? bmse010298 3 11 ? 1 1 1 1 1 C38 C 13 78.68 ? ? 1 ? ? ? ? ? A ? bmse010298 3 12 ? 1 1 1 1 1 C37 C 13 79.56 ? ? 1 ? ? ? ? ? B ? bmse010298 3 13 ? 1 1 1 1 1 C21 C 13 110.15 ? ? 1 ? ? ? ? ? C2 ? bmse010298 3 14 ? 1 1 1 1 1 C20 C 13 110.21 ? ? 1 ? ? ? ? ? B2 ? bmse010298 3 15 ? 1 1 1 1 1 C22 C 13 111.87 ? ? 1 ? ? ? ? ? A2 ? bmse010298 3 16 ? 1 1 1 1 1 C16 C 13 115.81 ? ? 1 ? ? ? ? ? C5 ? bmse010298 3 17 ? 1 1 1 1 1 C15 C 13 117.06 ? ? 1 ? ? ? ? ? B5 ? bmse010298 3 18 ? 1 1 1 1 1 C13 C 13 119.43 ? ? 1 ? ? ? ? ? C6 ? bmse010298 3 19 ? 1 1 1 1 1 C12 C 13 119.48 ? ? 1 ? ? ? ? ? B6 ? bmse010298 3 20 ? 1 1 1 1 1 C14 C 13 119.50 ? ? 1 ? ? ? ? ? A6 ? bmse010298 3 21 ? 1 1 1 1 1 C9 C 13 122.12 ? ? 1 ? ? ? ? ? CB ? bmse010298 3 22 ? 1 1 1 1 1 C8 C 13 122.19 ? ? 1 ? ? ? ? ? BB ? bmse010298 3 23 ? 1 1 1 1 1 C17 C 13 122.38 ? ? 1 ? ? ? ? ? A5 ? bmse010298 3 24 ? 1 1 1 1 1 C29 C 13 130.12 ? ? 1 ? ? ? ? ? C1 ? bmse010298 3 25 ? 1 1 1 1 1 C28 C 13 130.51 ? ? 1 ? ? ? ? ? B1 ? bmse010298 3 26 ? 1 1 1 1 1 C11 C 13 133.00 ? ? 1 ? ? ? ? ? CA ? bmse010298 3 27 ? 1 1 1 1 1 C10 C 13 133.00 ? ? 1 ? ? ? ? ? BA ? bmse010298 3 28 ? 1 1 1 1 1 C30 C 13 136.19 ? ? 1 ? ? ? ? ? A1 ? bmse010298 3 29 ? 1 1 1 1 1 C31 C 13 138.88 ? ? 1 ? ? ? ? ? A4 ? bmse010298 3 30 ? 1 1 1 1 1 C33 C 13 146.38 ? ? 1 ? ? ? ? ? C4 ? bmse010298 3 31 ? 1 1 1 1 1 C32 C 13 146.99 ? ? 1 ? ? ? ? ? B4 ? bmse010298 3 32 ? 1 1 1 1 1 C35 C 13 149.75 ? ? 1 ? ? ? ? ? C3 ? bmse010298 3 33 ? 1 1 1 1 1 C34 C 13 150.09 ? ? 1 ? ? ? ? ? B3 ? bmse010298 3 34 ? 1 1 1 1 1 C36 C 13 150.45 ? ? 1 ? ? ? ? ? A3 ? bmse010298 3 35 ? 1 1 1 1 1 C27 C 13 168.34 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010298 3 36 ? 1 1 1 1 1 C26 C 13 170.07 ? ? 1 ? ? ? ? ? AGAcC=O ? bmse010298 3 37 ? 1 1 1 1 1 C24 C 13 170.10 ? ? 1 ? ? ? ? ? DGAcC=O ? bmse010298 3 38 ? 1 1 1 1 1 C25 C 13 170.12 ? ? 1 ? ? ? ? ? CGAcC=O ? bmse010298 3 stop_ save_