################################### # 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 bmse010288 _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 bmse010288 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 ? ? bmse010288 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 20.51 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010288 1 2 ? 1 1 1 1 1 C2 C 13 20.68 ? ? 1 ? ? ? ? ? GAcMe ? bmse010288 1 3 ? 1 1 1 1 1 C1 C 13 20.90 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010288 1 4 ? 1 1 1 1 1 C21 C 13 50.36 ? ? 1 ? ? ? ? ? B ? bmse010288 1 5 ? 1 1 1 1 1 C4 C 13 55.79 ? ? 1 ? ? ? ? ? AOMe ? bmse010288 1 6 ? 1 1 1 1 1 C5 C 13 55.92 ? ? 1 ? ? ? ? ? BOMe ? bmse010288 1 7 ? 1 1 1 1 1 C10 C 13 65.06 ? ? 1 ? ? ? ? ? BG ? bmse010288 1 8 ? 1 1 1 1 1 C14 C 13 65.22 ? ? 1 ? ? ? ? ? G ? bmse010288 1 9 ? 1 1 1 1 1 C25 C 13 87.91 ? ? 1 ? ? ? ? ? A ? bmse010288 1 10 ? 1 1 1 1 1 C13 C 13 109.84 ? ? 1 ? ? ? ? ? A2 ? bmse010288 1 11 ? 1 1 1 1 1 C12 C 13 110.56 ? ? 1 ? ? ? ? ? B2 ? bmse010288 1 12 ? 1 1 1 1 1 C11 C 13 115.23 ? ? 1 ? ? ? ? ? B6 ? bmse010288 1 13 ? 1 1 1 1 1 C8 C 13 118.08 ? ? 1 ? ? ? ? ? A6 ? bmse010288 1 14 ? 1 1 1 1 1 C6 C 13 121.16 ? ? 1 ? ? ? ? ? BB ? bmse010288 1 15 ? 1 1 1 1 1 C9 C 13 122.79 ? ? 1 ? ? ? ? ? A5 ? bmse010288 1 16 ? 1 1 1 1 1 C20 C 13 127.21 ? ? 1 ? ? ? ? ? B5 ? bmse010288 1 17 ? 1 1 1 1 1 C18 C 13 130.59 ? ? 1 ? ? ? ? ? B1 ? bmse010288 1 18 ? 1 1 1 1 1 C7 C 13 134.13 ? ? 1 ? ? ? ? ? BA ? bmse010288 1 19 ? 1 1 1 1 1 C22 C 13 139.56 ? ? 1 ? ? ? ? ? A4 ? bmse010288 1 20 ? 1 1 1 1 1 C19 C 13 139.30 ? ? 1 ? ? ? ? ? A1 ? bmse010288 1 21 ? 1 1 1 1 1 C24 C 13 144.30 ? ? 1 ? ? ? ? ? B3 ? bmse010288 1 22 ? 1 1 1 1 1 C26 C 13 148.03 ? ? 1 ? ? ? ? ? B4 ? bmse010288 1 23 ? 1 1 1 1 1 C23 C 13 151.16 ? ? 1 ? ? ? ? ? A3 ? bmse010288 1 24 ? 1 1 1 1 1 C17 C 13 168.82 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010288 1 25 ? 1 1 1 1 1 C16 C 13 170.63 ? ? 1 ? ? ? ? ? GC=O ? bmse010288 1 26 ? 1 1 1 1 1 C15 C 13 170.76 ? ? 1 ? ? ? ? ? BGC=O ? bmse010288 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 bmse010288 _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 bmse010288 2 3 '1D 13C' 2 $sample_2 bmse010288 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 ? ? bmse010288 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 20.43 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010288 2 2 ? 1 1 1 1 1 C2 C 13 20.67 ? ? 1 ? ? ? ? ? GAcMe ? bmse010288 2 3 ? 1 1 1 1 1 C1 C 13 20.78 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010288 2 4 ? 1 1 1 1 1 C21 C 13 51.33 ? ? 1 ? ? ? ? ? B ? bmse010288 2 5 ? 1 1 1 1 1 C4 C 13 56.24 ? ? 1 ? ? ? ? ? AOMe ? bmse010288 2 6 ? 1 1 1 1 1 C5 C 13 56.41 ? ? 1 ? ? ? ? ? BOMe ? bmse010288 2 7 ? 1 1 1 1 1 C10 C 13 65.47 ? ? 1 ? ? ? ? ? BG ? bmse010288 2 8 ? 1 1 1 1 1 C14 C 13 65.96 ? ? 1 ? ? ? ? ? G ? bmse010288 2 9 ? 1 1 1 1 1 C25 C 13 88.34 ? ? 1 ? ? ? ? ? A ? bmse010288 2 10 ? 1 1 1 1 1 C13 C 13 111.07 ? ? 1 ? ? ? ? ? A2 ? bmse010288 2 11 ? 1 1 1 1 1 C12 C 13 112.20 ? ? 1 ? ? ? ? ? B2 ? bmse010288 2 12 ? 1 1 1 1 1 C11 C 13 116.32 ? ? 1 ? ? ? ? ? B6 ? bmse010288 2 13 ? 1 1 1 1 1 C8 C 13 118.67 ? ? 1 ? ? ? ? ? A6 ? bmse010288 2 14 ? 1 1 1 1 1 C6 C 13 122.30 ? ? 1 ? ? ? ? ? BB ? bmse010288 2 15 ? 1 1 1 1 1 C9 C 13 123.76 ? ? 1 ? ? ? ? ? A5 ? bmse010288 2 16 ? 1 1 1 1 1 C20 C 13 128.82 ? ? 1 ? ? ? ? ? B5 ? bmse010288 2 17 ? 1 1 1 1 1 C18 C 13 131.65 ? ? 1 ? ? ? ? ? B1 ? bmse010288 2 18 ? 1 1 1 1 1 C7 C 13 134.64 ? ? 1 ? ? ? ? ? BA ? bmse010288 2 19 ? 1 1 1 1 1 C22 C 13 140.70 ? ? 1 ? ? ? ? ? A4 ? bmse010288 2 20 ? 1 1 1 1 1 C19 C 13 140.99 ? ? 1 ? ? ? ? ? A1 ? bmse010288 2 21 ? 1 1 1 1 1 C24 C 13 145.39 ? ? 1 ? ? ? ? ? B3 ? bmse010288 2 22 ? 1 1 1 1 1 C26 C 13 149.21 ? ? 1 ? ? ? ? ? B4 ? bmse010288 2 23 ? 1 1 1 1 1 C23 C 13 152.38 ? ? 1 ? ? ? ? ? A3 ? bmse010288 2 24 ? 1 1 1 1 1 C17 C 13 168.98 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010288 2 25 ? 1 1 1 1 1 C16 C 13 170.97 ? ? 1 ? ? ? ? ? GC=O ? bmse010288 2 26 ? 1 1 1 1 1 C15 C 13 170.80 ? ? 1 ? ? ? ? ? BGC=O ? bmse010288 2 27 ? 1 1 1 1 1 H40 H 1 2.0 ? ? 1 ? ? ? ? ? GAcMe ? bmse010288 2 28 ? 1 1 1 1 1 H41 H 1 2.0 ? ? 1 ? ? ? ? ? GAcMe ? bmse010288 2 29 ? 1 1 1 1 1 H39 H 1 2.0 ? ? 1 ? ? ? ? ? GAcMe ? bmse010288 2 30 ? 1 1 1 1 1 H36 H 1 2.01 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010288 2 31 ? 1 1 1 1 1 H37 H 1 2.01 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010288 2 32 ? 1 1 1 1 1 H38 H 1 2.01 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010288 2 33 ? 1 1 1 1 1 H44 H 1 2.22 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010288 2 34 ? 1 1 1 1 1 H43 H 1 2.22 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010288 2 35 ? 1 1 1 1 1 H42 H 1 2.22 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010288 2 36 ? 1 1 1 1 1 H62 H 1 3.78 ? ? 1 ? ? ? ? ? B ? bmse010288 2 37 ? 1 1 1 1 1 H45 H 1 3.79 ? ? 1 ? ? ? ? ? A3OMe ? bmse010288 2 38 ? 1 1 1 1 1 H46 H 1 3.79 ? ? 1 ? ? ? ? ? A3OMe ? bmse010288 2 39 ? 1 1 1 1 1 H47 H 1 3.79 ? ? 1 ? ? ? ? ? A3OMe ? bmse010288 2 40 ? 1 1 1 1 1 H48 H 1 3.88 ? ? 1 ? ? ? ? ? B3OMe ? bmse010288 2 41 ? 1 1 1 1 1 H49 H 1 3.88 ? ? 1 ? ? ? ? ? B3OMe ? bmse010288 2 42 ? 1 1 1 1 1 H50 H 1 3.88 ? ? 1 ? ? ? ? ? B3OMe ? bmse010288 2 43 ? 1 1 1 1 1 H60 H 1 4.34 ? ? 1 ? ? ? ? ? G1 ? bmse010288 2 44 ? 1 1 1 1 1 H61 H 1 4.46 ? ? 1 ? ? ? ? ? G2 ? bmse010288 2 45 ? 1 1 1 1 1 H55 H 1 4.66 ? ? 1 ? ? ? ? ? BG ? bmse010288 2 46 ? 1 1 1 1 1 H56 H 1 4.66 ? ? 1 ? ? ? ? ? BG ? bmse010288 2 47 ? 1 1 1 1 1 H63 H 1 5.61 ? ? 1 ? ? ? ? ? A ? bmse010288 2 48 ? 1 1 1 1 1 H51 H 1 6.24 ? ? 1 ? ? ? ? ? BB ? bmse010288 2 49 ? 1 1 1 1 1 H52 H 1 6.63 ? ? 1 ? ? ? ? ? BA ? bmse010288 2 50 ? 1 1 1 1 1 H53 H 1 7.0 ? ? 1 ? ? ? ? ? A6 ? bmse010288 2 51 ? 1 1 1 1 1 H57 H 1 7.03 ? ? 1 ? ? ? ? ? B6 ? bmse010288 2 52 ? 1 1 1 1 1 H58 H 1 7.049 ? ? 1 ? ? ? ? ? B2 ? bmse010288 2 53 ? 1 1 1 1 1 H54 H 1 7.054 ? ? 1 ? ? ? ? ? A5 ? bmse010288 2 54 ? 1 1 1 1 1 H59 H 1 7.18 ? ? 1 ? ? ? ? ? A2 ? bmse010288 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 bmse010288 _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 bmse010288 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 ? ? bmse010288 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 20.41 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010288 3 2 ? 1 1 1 1 1 C2 C 13 20.61 ? ? 1 ? ? ? ? ? GAcMe ? bmse010288 3 3 ? 1 1 1 1 1 C1 C 13 20.79 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010288 3 4 ? 1 1 1 1 1 C21 C 13 49.53 ? ? 1 ? ? ? ? ? B ? bmse010288 3 5 ? 1 1 1 1 1 C4 C 13 55.84 ? ? 1 ? ? ? ? ? AOMe ? bmse010288 3 6 ? 1 1 1 1 1 C5 C 13 55.84 ? ? 1 ? ? ? ? ? BOMe ? bmse010288 3 7 ? 1 1 1 1 1 C10 C 13 64.57 ? ? 1 ? ? ? ? ? BG ? bmse010288 3 8 ? 1 1 1 1 1 C14 C 13 64.90 ? ? 1 ? ? ? ? ? G ? bmse010288 3 9 ? 1 1 1 1 1 C25 C 13 87.01 ? ? 1 ? ? ? ? ? A ? bmse010288 3 10 ? 1 1 1 1 1 C13 C 13 110.59 ? ? 1 ? ? ? ? ? A2 ? bmse010288 3 11 ? 1 1 1 1 1 C12 C 13 111.08 ? ? 1 ? ? ? ? ? B2 ? bmse010288 3 12 ? 1 1 1 1 1 C11 C 13 115.36 ? ? 1 ? ? ? ? ? B6 ? bmse010288 3 13 ? 1 1 1 1 1 C8 C 13 118.00 ? ? 1 ? ? ? ? ? A6 ? bmse010288 3 14 ? 1 1 1 1 1 C6 C 13 121.53 ? ? 1 ? ? ? ? ? BB ? bmse010288 3 15 ? 1 1 1 1 1 C9 C 13 123.01 ? ? 1 ? ? ? ? ? A5 ? bmse010288 3 16 ? 1 1 1 1 1 C20 C 13 127.84 ? ? 1 ? ? ? ? ? B5 ? bmse010288 3 17 ? 1 1 1 1 1 C18 C 13 130.28 ? ? 1 ? ? ? ? ? B1 ? bmse010288 3 18 ? 1 1 1 1 1 C7 C 13 133.52 ? ? 1 ? ? ? ? ? BA ? bmse010288 3 19 ? 1 1 1 1 1 C22 C 13 139.14 ? ? 1 ? ? ? ? ? A4 ? bmse010288 3 20 ? 1 1 1 1 1 C19 C 13 139.59 ? ? 1 ? ? ? ? ? A1 ? bmse010288 3 21 ? 1 1 1 1 1 C24 C 13 143.96 ? ? 1 ? ? ? ? ? B3 ? bmse010288 3 22 ? 1 1 1 1 1 C26 C 13 147.55 ? ? 1 ? ? ? ? ? B4 ? bmse010288 3 23 ? 1 1 1 1 1 C23 C 13 150.92 ? ? 1 ? ? ? ? ? A3 ? bmse010288 3 24 ? 1 1 1 1 1 C17 C 13 168.60 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010288 3 25 ? 1 1 1 1 1 C16 C 13 170.41 ? ? 1 ? ? ? ? ? GC=O ? bmse010288 3 26 ? 1 1 1 1 1 C15 C 13 170.27 ? ? 1 ? ? ? ? ? BGC=O ? bmse010288 3 stop_ save_