################################### # 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 bmse010466 _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 bmse010466 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 ? ? bmse010466 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_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.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 C5 C 13 20.52 ? ? 1 ? ? ? A4AcMe ? bmse010466 1 2 1 1 1 C4 C 13 20.61 ? ? 1 ? ? ? AGAcMe ? bmse010466 1 3 1 1 1 C3 C 13 20.74 ? ? 1 ? ? ? CGAcMe ? bmse010466 1 4 1 1 1 C1 C 13 20.98 ? ? 1 ? ? ? BGAcMe ? bmse010466 1 5 1 1 1 C2 C 13 20.98 ? ? 1 ? ? ? DGAcMe ? bmse010466 1 6 1 1 1 C39 C 13 50.25 ? ? 1 ? ? ? CB ? bmse010466 1 7 1 1 1 C28 C 13 63.36 ? ? 1 ? ? ? G ? bmse010466 1 8 1 1 1 C20 C 13 65.06 ? ? 1 ? ? ? BG ? bmse010466 1 9 1 1 1 C11 C 13 65.16 ? ? 1 ? ? ? DG ? bmse010466 1 10 1 1 1 C27 C 13 65.28 ? ? 1 ? ? ? CG ? bmse010466 1 11 1 1 1 C49 C 13 80.13 ? ? 1 ? ? ? A ? bmse010466 1 12 1 1 1 C47 C 13 81.87 ? ? 1 ? ? ? B ? bmse010466 1 13 1 1 1 C48 C 13 88.38 ? ? 1 ? ? ? CA ? bmse010466 1 14 1 1 1 C23 C 13 110.09 ? ? 1 ? ? ? B2 ? bmse010466 1 15 1 1 1 C25 C 13 110.17 ? ? 1 ? ? ? C2 ? bmse010466 1 16 1 1 1 C24 C 13 110.61 ? ? 1 ? ? ? D2 ? bmse010466 1 17 1 1 1 C26 C 13 111.33 ? ? 1 ? ? ? A2 ? bmse010466 1 18 1 1 1 C22 C 13 115.31 ? ? 1 ? ? ? D6 ? bmse010466 1 19 1 1 1 C19 C 13 116.39 ? ? 1 ? ? ? C5 ? bmse010466 1 20 1 1 1 C15 C 13 118.64 ? ? 1 ? ? ? C6 ? bmse010466 1 21 1 1 1 C17 C 13 118.89 ? ? 1 ? ? ? B5 ? bmse010466 1 22 1 1 1 C16 C 13 119.51 ? ? 1 ? ? ? A6 ? bmse010466 1 23 1 1 1 C14 C 13 119.77 ? ? 1 ? ? ? B6 ? bmse010466 1 24 1 1 1 C13 C 13 121.13 ? ? 1 ? ? ? DB ? bmse010466 1 25 1 1 1 C10 C 13 122.01 ? ? 1 ? ? ? BB ? bmse010466 1 26 1 1 1 C18 C 13 122.47 ? ? 1 ? ? ? A5 ? bmse010466 1 27 1 1 1 C38 C 13 127.53 ? ? 1 ? ? ? D5 ? bmse010466 1 28 1 1 1 C35 C 13 130.49 ? ? 1 ? ? ? D1 ? bmse010466 1 29 1 1 1 C34 C 13 131.52 ? ? 1 ? ? ? B1 ? bmse010466 1 30 1 1 1 C12 C 13 133.90 ? ? 1 ? ? ? BA ? bmse010466 1 31 1 1 1 C13 C 13 134.31 ? ? 1 ? ? ? DA ? bmse010466 1 32 1 1 1 C36 C 13 134.49 ? ? 1 ? ? ? C1 ? bmse010466 1 33 1 1 1 C37 C 13 136.76 ? ? 1 ? ? ? A1 ? bmse010466 1 34 1 1 1 C40 C 13 139.52 ? ? 1 ? ? ? A4 ? bmse010466 1 35 1 1 1 C46 C 13 144.36 ? ? 1 ? ? ? D3 ? bmse010466 1 36 1 1 1 C42 C 13 147.36 ? ? 1 ? ? ? C4 ? bmse010466 1 37 1 1 1 C42 C 13 147.45 ? ? 1 ? ? ? B4 ? bmse010466 1 38 1 1 1 C50 C 13 148.22 ? ? 1 ? ? ? D4 ? bmse010466 1 39 1 1 1 C45 C 13 150.35 ? ? 1 ? ? ? C3 ? bmse010466 1 40 1 1 1 C43 C 13 150.87 ? ? 1 ? ? ? B3 ? bmse010466 1 41 1 1 1 C44 C 13 151.06 ? ? 1 ? ? ? A3 ? bmse010466 1 42 1 1 1 C33 C 13 168.72 ? ? 1 ? ? ? A4AcC=O ? bmse010466 1 43 1 1 1 C29 C 13 170.74 ? ? 1 ? ? ? BGAcC=O ? bmse010466 1 44 1 1 1 C30 C 13 170.74 ? ? 1 ? ? ? DGAcC=O ? bmse010466 1 45 1 1 1 C32 C 13 170.80 ? ? 1 ? ? ? AGAcC=O ? bmse010466 1 46 1 1 1 C31 C 13 170.83 ? ? 1 ? ? ? CGAcC=O ? bmse010466 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 bmse010466 _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 bmse010466 2 3 '1D 13C' 2 $sample_2 bmse010466 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 ? ? bmse010466 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_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.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 C5 C 13 20.43 ? ? 1 ? ? ? A4AcMe ? bmse010466 2 2 1 1 1 C4 C 13 20.61 ? ? 1 ? ? ? AGAcMe ? bmse010466 2 3 1 1 1 C3 C 13 20.65 ? ? 1 ? ? ? CGAcMe ? bmse010466 2 4 1 1 1 C1 C 13 20.78 ? ? 1 ? ? ? BGAcMe ? bmse010466 2 5 1 1 1 C2 C 13 20.78 ? ? 1 ? ? ? DGAcMe ? bmse010466 2 6 1 1 1 C6 C 13 56.39 ? ? 4 ? ? ? OMe ? bmse010466 2 7 1 1 1 C7 C 13 56.31 ? ? 4 ? ? ? OMe ? bmse010466 2 8 1 1 1 C8 C 13 56.17 ? ? 4 ? ? ? OMe ? bmse010466 2 9 1 1 1 C9 C 13 56.15 ? ? 4 ? ? ? OMe ? bmse010466 2 10 1 1 1 C39 C 13 51.04 ? ? 1 ? ? ? CB ? bmse010466 2 11 1 1 1 C28 C 13 63.52 ? ? 1 ? ? ? G ? bmse010466 2 12 1 1 1 C20 C 13 65.36 ? ? 1 ? ? ? BG ? bmse010466 2 13 1 1 1 C11 C 13 65.48 ? ? 1 ? ? ? DG ? bmse010466 2 14 1 1 1 C27 C 13 65.84 ? ? 1 ? ? ? CG ? bmse010466 2 15 1 1 1 C49 C 13 80.73 ? ? 1 ? ? ? A ? bmse010466 2 16 1 1 1 C47 C 13 81.63 ? ? 1 ? ? ? B ? bmse010466 2 17 1 1 1 C48 C 13 88.61 ? ? 1 ? ? ? CA ? bmse010466 2 18 1 1 1 C23 C 13 111.17 ? ? 1 ? ? ? B2 ? bmse010466 2 19 1 1 1 C25 C 13 111.36 ? ? 1 ? ? ? C2 ? bmse010466 2 20 1 1 1 C24 C 13 112.02 ? ? 1 ? ? ? D2 ? bmse010466 2 21 1 1 1 C26 C 13 112.69 ? ? 1 ? ? ? A2 ? bmse010466 2 22 1 1 1 C22 C 13 116.24 ? ? 1 ? ? ? D6 ? bmse010466 2 23 1 1 1 C19 C 13 117.29 ? ? 1 ? ? ? C5 ? bmse010466 2 24 1 1 1 C15 C 13 119.11 ? ? 1 ? ? ? C6 ? bmse010466 2 25 1 1 1 C17 C 13 119.11 ? ? 1 ? ? ? B5 ? bmse010466 2 26 1 1 1 C16 C 13 120.45 ? ? 1 ? ? ? A6 ? bmse010466 2 27 1 1 1 C14 C 13 120.46 ? ? 1 ? ? ? B6 ? bmse010466 2 28 1 1 1 C13 C 13 122.13 ? ? 1 ? ? ? DB ? bmse010466 2 29 1 1 1 C10 C 13 123.10 ? ? 1 ? ? ? BB ? bmse010466 2 30 1 1 1 C18 C 13 123.24 ? ? 1 ? ? ? A5 ? bmse010466 2 31 1 1 1 C38 C 13 128.99 ? ? 1 ? ? ? D5 ? bmse010466 2 32 1 1 1 C35 C 13 131.41 ? ? 1 ? ? ? D1 ? bmse010466 2 33 1 1 1 C34 C 13 132.23 ? ? 1 ? ? ? B1 ? bmse010466 2 34 1 1 1 C12 C 13 134.20 ? ? 1 ? ? ? BA ? bmse010466 2 35 1 1 1 C13 C 13 134.69 ? ? 1 ? ? ? DA ? bmse010466 2 36 1 1 1 C36 C 13 135.94 ? ? 1 ? ? ? C1 ? bmse010466 2 37 1 1 1 C37 C 13 137.49 ? ? 1 ? ? ? A1 ? bmse010466 2 38 1 1 1 C40 C 13 140.56 ? ? 1 ? ? ? A4 ? bmse010466 2 39 1 1 1 C46 C 13 145.32 ? ? 1 ? ? ? D3 ? bmse010466 2 40 1 1 1 C42 C 13 147.96 ? ? 1 ? ? ? C4 ? bmse010466 2 41 1 1 1 C42 C 13 148.56 ? ? 1 ? ? ? B4 ? bmse010466 2 42 1 1 1 C50 C 13 149.22 ? ? 1 ? ? ? D4 ? bmse010466 2 43 1 1 1 C45 C 13 151.33 ? ? 1 ? ? ? C3 ? bmse010466 2 44 1 1 1 C43 C 13 151.82 ? ? 1 ? ? ? B3 ? bmse010466 2 45 1 1 1 C44 C 13 152.05 ? ? 1 ? ? ? A3 ? bmse010466 2 46 1 1 1 C33 C 13 168.84 ? ? 1 ? ? ? A4AcC=O ? bmse010466 2 47 1 1 1 C29 C 13 170.74 ? ? 1 ? ? ? BGAcC=O ? bmse010466 2 48 1 1 1 C30 C 13 170.74 ? ? 1 ? ? ? DGAcC=O ? bmse010466 2 49 1 1 1 C32 C 13 170.76 ? ? 1 ? ? ? AGAcC=O ? bmse010466 2 50 1 1 1 C31 C 13 170.90 ? ? 1 ? ? ? CGAcC=O ? bmse010466 2 51 1 1 1 H121 H 1 5.62 ? ? 1 ? ? ? AA ? bmse010466 2 52 1 1 1 H119 H 1 4.88 ? ? 1 ? ? ? AB ? bmse010466 2 53 1 1 1 H116 H 1 4.46 ? ? 2 ? ? ? AG1 ? bmse010466 2 54 1 1 1 H117 H 1 4.53 ? ? 2 ? ? ? AG2 ? bmse010466 2 55 1 1 1 H120 H 1 5.49 ? ? 1 ? ? ? CA ? bmse010466 2 56 1 1 1 H95 H 1 3.72 ? ? 1 ? ? ? CB ? bmse010466 2 57 1 1 1 H114 H 1 4.28 ? ? 2 ? ? ? CG1 ? bmse010466 2 58 1 1 1 H115 H 1 4.40 ? ? 2 ? ? ? CG2 ? bmse010466 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 6 bmse010466 2 1 7 bmse010466 2 1 8 bmse010466 2 1 9 bmse010466 2 2 53 bmse010466 2 2 54 bmse010466 2 3 57 bmse010466 2 3 58 bmse010466 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 bmse010466 _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 bmse010466 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 ? ? bmse010466 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_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.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 C5 C 13 20.32 ? ? 1 ? ? ? A4AcMe ? bmse010466 3 2 1 1 1 C4 C 13 20.42 ? ? 1 ? ? ? AGAcMe ? bmse010466 3 3 1 1 1 C3 C 13 20.48 ? ? 1 ? ? ? CGAcMe ? bmse010466 3 4 1 1 1 C1 C 13 20.70 ? ? 1 ? ? ? BGAcMe ? bmse010466 3 5 1 1 1 C2 C 13 20.70 ? ? 1 ? ? ? DGAcMe ? bmse010466 3 6 1 1 1 C39 C 13 49.16 ? ? 1 ? ? ? CB ? bmse010466 3 7 1 1 1 C28 C 13 62.38 ? ? 1 ? ? ? G ? bmse010466 3 8 1 1 1 C20 C 13 64.40 ? ? 1 ? ? ? BG ? bmse010466 3 9 1 1 1 C11 C 13 64.49 ? ? 1 ? ? ? DG ? bmse010466 3 10 1 1 1 C27 C 13 68.42 ? ? 1 ? ? ? CG ? bmse010466 3 11 1 1 1 C49 C 13 78.62 ? ? 1 ? ? ? A ? bmse010466 3 12 1 1 1 C47 C 13 79.49 ? ? 1 ? ? ? B ? bmse010466 3 13 1 1 1 C48 C 13 87.25 ? ? 1 ? ? ? CA ? bmse010466 3 14 1 1 1 C23 C 13 110.20 ? ? 1 ? ? ? B2 ? bmse010466 3 15 1 1 1 C25 C 13 110.74 ? ? 1 ? ? ? C2 ? bmse010466 3 16 1 1 1 C24 C 13 110.93 ? ? 1 ? ? ? D2 ? bmse010466 3 17 1 1 1 C26 C 13 111.89 ? ? 1 ? ? ? A2 ? bmse010466 3 18 1 1 1 C22 C 13 115.24 ? ? 1 ? ? ? D6 ? bmse010466 3 19 1 1 1 C19 C 13 115.76 ? ? 1 ? ? ? C5 ? bmse010466 3 20 1 1 1 C15 C 13 118.35 ? ? 1 ? ? ? C6 ? bmse010466 3 21 1 1 1 C17 C 13 117.00 ? ? 1 ? ? ? B5 ? bmse010466 3 22 1 1 1 C16 C 13 119.43 ? ? 1 ? ? ? A6 ? bmse010466 3 23 1 1 1 C14 C 13 119.49 ? ? 1 ? ? ? B6 ? bmse010466 3 24 1 1 1 C13 C 13 121.31 ? ? 1 ? ? ? DB ? bmse010466 3 25 1 1 1 C10 C 13 122.18 ? ? 1 ? ? ? BB ? bmse010466 3 26 1 1 1 C18 C 13 122.38 ? ? 1 ? ? ? A5 ? bmse010466 3 27 1 1 1 C38 C 13 127.93 ? ? 1 ? ? ? D5 ? bmse010466 3 28 1 1 1 C35 C 13 129.99 ? ? 1 ? ? ? D1 ? bmse010466 3 29 1 1 1 C34 C 13 130.48 ? ? 1 ? ? ? B1 ? bmse010466 3 30 1 1 1 C12 C 13 133.00 ? ? 1 ? ? ? BA ? bmse010466 3 31 1 1 1 C13 C 13 133.50 ? ? 1 ? ? ? DA ? bmse010466 3 32 1 1 1 C36 C 13 134.13 ? ? 1 ? ? ? C1 ? bmse010466 3 33 1 1 1 C37 C 13 136.18 ? ? 1 ? ? ? A1 ? bmse010466 3 34 1 1 1 C40 C 13 138.88 ? ? 1 ? ? ? A4 ? bmse010466 3 35 1 1 1 C46 C 13 143.83 ? ? 1 ? ? ? D3 ? bmse010466 3 36 1 1 1 C42 C 13 146.31 ? ? 1 ? ? ? C4 ? bmse010466 3 37 1 1 1 C42 C 13 146.95 ? ? 1 ? ? ? B4 ? bmse010466 3 38 1 1 1 C50 C 13 147.51 ? ? 1 ? ? ? D4 ? bmse010466 3 39 1 1 1 C45 C 13 149.63 ? ? 1 ? ? ? C3 ? bmse010466 3 40 1 1 1 C43 C 13 150.07 ? ? 1 ? ? ? B3 ? bmse010466 3 41 1 1 1 C44 C 13 150.44 ? ? 1 ? ? ? A3 ? bmse010466 3 42 1 1 1 C33 C 13 168.33 ? ? 1 ? ? ? A4AcC=O ? bmse010466 3 43 1 1 1 C29 C 13 170.12 ? ? 1 ? ? ? BGAcC=O ? bmse010466 3 44 1 1 1 C30 C 13 170.12 ? ? 1 ? ? ? DGAcC=O ? bmse010466 3 45 1 1 1 C32 C 13 170.12 ? ? 1 ? ? ? AGAcC=O ? bmse010466 3 46 1 1 1 C31 C 13 170.23 ? ? 1 ? ? ? CGAcC=O ? bmse010466 3 stop_ save_