################################### # 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 bmse010295 _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 bmse010295 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 ? ? bmse010295 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 C1 C 13 14.33 ? ? 1 ? ? ? ? ? Me ? bmse010295 1 2 ? 1 1 1 1 1 C4 C 13 20.65 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010295 1 3 ? 1 1 1 1 1 C3 C 13 20.74 ? ? 1 ? ? ? ? ? GAcMe ? bmse010295 1 4 ? 1 1 1 1 1 C2 C 13 21.00 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010295 1 5 ? 1 1 1 1 1 C7 C 13 55.73 ? ? 1 ? ? ? ? ? AOMe ? bmse010295 1 6 ? 1 1 1 1 1 C5 C 13 55.96 ? ? 1 ? ? ? ? ? BOMe ? bmse010295 1 7 ? 1 1 1 1 1 C6 C 13 55.98 ? ? 1 ? ? ? ? ? COMe ? bmse010295 1 8 ? 1 1 1 1 1 C8 C 13 60.39 ? ? 1 ? ? ? ? ? CH2 ? bmse010295 1 9 ? 1 1 1 1 1 C23 C 13 63.22 ? ? 1 ? ? ? ? ? G ? bmse010295 1 10 ? 1 1 1 1 1 C19 C 13 65.09 ? ? 1 ? ? ? ? ? BG ? bmse010295 1 11 ? 1 1 1 1 1 C38 C 13 79.99 ? ? 1 ? ? ? ? ? A ? bmse010295 1 12 ? 1 1 1 1 1 C36 C 13 81.98 ? ? 1 ? ? ? ? ? B ? bmse010295 1 13 ? 1 1 1 1 1 C20 C 13 110.14 ? ? 1 ? ? ? ? ? B2 ? bmse010295 1 14 ? 1 1 1 1 1 C21 C 13 110.73 ? ? 1 ? ? ? ? ? C2 ? bmse010295 1 15 ? 1 1 1 1 1 C22 C 13 111.17 ? ? 1 ? ? ? ? ? A2 ? bmse010295 1 16 ? 1 1 1 1 1 C16 C 13 115.87 ? ? 1 ? ? ? ? ? C5 ? bmse010295 1 17 ? 1 1 1 1 1 C18 C 13 116.51 ? ? 1 ? ? ? ? ? CB ? bmse010295 1 18 ? 1 1 1 1 1 C15 C 13 119.10 ? ? 1 ? ? ? ? ? B5 ? bmse010295 1 19 ? 1 1 1 1 1 C14 C 13 119.34 ? ? 1 ? ? ? ? ? A6 ? bmse010295 1 20 ? 1 1 1 1 1 C11 C 13 119.82 ? ? 1 ? ? ? ? ? B6 ? bmse010295 1 21 ? 1 1 1 1 1 C12 C 13 122.08 ? ? 1 ? ? ? ? ? C6 ? bmse010295 1 22 ? 1 1 1 1 1 C9 C 13 122.15 ? ? 1 ? ? ? ? ? BB ? bmse010295 1 23 ? 1 1 1 1 1 C17 C 13 122.66 ? ? 1 ? ? ? ? ? A5 ? bmse010295 1 24 ? 1 1 1 1 1 C28 C 13 128.62 ? ? 1 ? ? ? ? ? C1 ? bmse010295 1 25 ? 1 1 1 1 1 C27 C 13 131.71 ? ? 1 ? ? ? ? ? B1 ? bmse010295 1 26 ? 1 1 1 1 1 C10 C 13 133.90 ? ? 1 ? ? ? ? ? BA ? bmse010295 1 27 ? 1 1 1 1 1 C13 C 13 136.48 ? ? 1 ? ? ? ? ? A1 ? bmse010295 1 28 ? 1 1 1 1 1 C30 C 13 139.64 ? ? 1 ? ? ? ? ? A4 ? bmse010295 1 29 ? 1 1 1 1 1 C13 C 13 144.28 ? ? 1 ? ? ? ? ? CA ? bmse010295 1 30 ? 1 1 1 1 1 C31 C 13 147.35 ? ? 1 ? ? ? ? ? B4 ? bmse010295 1 31 ? 1 1 1 1 1 C32 C 13 149.33 ? ? 1 ? ? ? ? ? C4 ? bmse010295 1 32 ? 1 1 1 1 1 C34 C 13 150.23 ? ? 1 ? ? ? ? ? C3 ? bmse010295 1 33 ? 1 1 1 1 1 C33 C 13 150.96 ? ? 1 ? ? ? ? ? B3 ? bmse010295 1 34 ? 1 1 1 1 1 C35 C 13 151.20 ? ? 1 ? ? ? ? ? A3 ? bmse010295 1 35 ? 1 1 1 1 1 C37 C 13 167.13 ? ? 1 ? ? ? ? ? CGC=O ? bmse010295 1 36 ? 1 1 1 1 1 C26 C 13 168.78 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010295 1 37 ? 1 1 1 1 1 C25 C 13 170.77 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010295 1 38 ? 1 1 1 1 1 C24 C 13 170.86 ? ? 1 ? ? ? ? ? BGAcC=O ? bmse010295 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 bmse010295 _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 bmse010295 2 3 '1D 13C' 2 $sample_2 bmse010295 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 ? ? bmse010295 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 C1 C 13 14.57 ? ? 1 ? ? ? ? ? Me ? bmse010295 2 2 ? 1 1 1 1 1 C4 C 13 20.43 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010295 2 3 ? 1 1 1 1 1 C3 C 13 20.60 ? ? 1 ? ? ? ? ? GAcMe ? bmse010295 2 4 ? 1 1 1 1 1 C2 C 13 20.77 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010295 2 5 ? 1 1 1 1 1 C7 C 13 56.16 ? ? 1 ? ? ? ? ? AOMe ? bmse010295 2 6 ? 1 1 1 1 1 C5 C 13 56.20 ? ? 1 ? ? ? ? ? BOMe ? bmse010295 2 7 ? 1 1 1 1 1 C6 C 13 56.44 ? ? 1 ? ? ? ? ? COMe ? bmse010295 2 8 ? 1 1 1 1 1 C8 C 13 60.56 ? ? 1 ? ? ? ? ? CH2 ? bmse010295 2 9 ? 1 1 1 1 1 C23 C 13 63.41 ? ? 1 ? ? ? ? ? G ? bmse010295 2 10 ? 1 1 1 1 1 C19 C 13 65.37 ? ? 1 ? ? ? ? ? BG ? bmse010295 2 11 ? 1 1 1 1 1 C38 C 13 80.47 ? ? 1 ? ? ? ? ? A ? bmse010295 2 12 ? 1 1 1 1 1 C36 C 13 81.70 ? ? 1 ? ? ? ? ? B ? bmse010295 2 13 ? 1 1 1 1 1 C20 C 13 111.19 ? ? 1 ? ? ? ? ? B2 ? bmse010295 2 14 ? 1 1 1 1 1 C21 C 13 111.92 ? ? 1 ? ? ? ? ? C2 ? bmse010295 2 15 ? 1 1 1 1 1 C22 C 13 112.80 ? ? 1 ? ? ? ? ? A2 ? bmse010295 2 16 ? 1 1 1 1 1 C16 C 13 116.69 ? ? 1 ? ? ? ? ? C5 ? bmse010295 2 17 ? 1 1 1 1 1 C18 C 13 117.15 ? ? 1 ? ? ? ? ? CB ? bmse010295 2 18 ? 1 1 1 1 1 C15 C 13 119.28 ? ? 1 ? ? ? ? ? B5 ? bmse010295 2 19 ? 1 1 1 1 1 C14 C 13 120.33 ? ? 1 ? ? ? ? ? A6 ? bmse010295 2 20 ? 1 1 1 1 1 C11 C 13 120.47 ? ? 1 ? ? ? ? ? B6 ? bmse010295 2 21 ? 1 1 1 1 1 C12 C 13 122.57 ? ? 1 ? ? ? ? ? C6 ? bmse010295 2 22 ? 1 1 1 1 1 C9 C 13 123.17 ? ? 1 ? ? ? ? ? BB ? bmse010295 2 23 ? 1 1 1 1 1 C17 C 13 123.36 ? ? 1 ? ? ? ? ? A5 ? bmse010295 2 24 ? 1 1 1 1 1 C28 C 13 129.41 ? ? 1 ? ? ? ? ? C1 ? bmse010295 2 25 ? 1 1 1 1 1 C27 C 13 132.37 ? ? 1 ? ? ? ? ? B1 ? bmse010295 2 26 ? 1 1 1 1 1 C10 C 13 134.18 ? ? 1 ? ? ? ? ? BA ? bmse010295 2 27 ? 1 1 1 1 1 C13 C 13 137.19 ? ? 1 ? ? ? ? ? A1 ? bmse010295 2 28 ? 1 1 1 1 1 C30 C 13 140.63 ? ? 1 ? ? ? ? ? A4 ? bmse010295 2 29 ? 1 1 1 1 1 C13 C 13 144.96 ? ? 1 ? ? ? ? ? CA ? bmse010295 2 30 ? 1 1 1 1 1 C31 C 13 148.51 ? ? 1 ? ? ? ? ? B4 ? bmse010295 2 31 ? 1 1 1 1 1 C32 C 13 150.06 ? ? 1 ? ? ? ? ? C4 ? bmse010295 2 32 ? 1 1 1 1 1 C34 C 13 151.36 ? ? 1 ? ? ? ? ? C3 ? bmse010295 2 33 ? 1 1 1 1 1 C33 C 13 151.86 ? ? 1 ? ? ? ? ? B3 ? bmse010295 2 34 ? 1 1 1 1 1 C35 C 13 152.12 ? ? 1 ? ? ? ? ? A3 ? bmse010295 2 35 ? 1 1 1 1 1 C37 C 13 167.23 ? ? 1 ? ? ? ? ? CGC=O ? bmse010295 2 36 ? 1 1 1 1 1 C26 C 13 168.90 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010295 2 37 ? 1 1 1 1 1 C25 C 13 170.81 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010295 2 38 ? 1 1 1 1 1 C24 C 13 170.82 ? ? 1 ? ? ? ? ? BGAcC=O ? bmse010295 2 39 ? 1 1 1 1 1 H90 H 1 4.45 ? ? 1 ? ? ? ? ? G1 ? bmse010295 2 40 ? 1 1 1 1 1 H91 H 1 4.53 ? ? 1 ? ? ? ? ? G2 ? bmse010295 2 41 ? 1 1 1 1 1 H85 H 1 4.66 ? ? 1 ? ? ? ? ? BG ? bmse010295 2 42 ? 1 1 1 1 1 H86 H 1 4.66 ? ? 1 ? ? ? ? ? BG ? bmse010295 2 43 ? 1 1 1 1 1 H92 H 1 4.88 ? ? 1 ? ? ? ? ? B ? bmse010295 2 44 ? 1 1 1 1 1 H93 H 1 5.71 ? ? 1 ? ? ? ? ? A ? bmse010295 2 45 ? 1 1 1 1 1 H75 H 1 6.25 ? ? 1 ? ? ? ? ? BB ? bmse010295 2 46 ? 1 1 1 1 1 H18 H 1 6.39 ? ? 1 ? ? ? ? ? CB ? bmse010295 2 47 ? 1 1 1 1 1 H76 H 1 6.61 ? ? 1 ? ? ? ? ? BA ? bmse010295 2 48 ? 1 1 1 1 1 H79 H 1 7.53 ? ? 1 ? ? ? ? ? CA ? bmse010295 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 bmse010295 _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 bmse010295 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 ? ? bmse010295 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 C1 C 13 14.19 ? ? 1 ? ? ? ? ? Me ? bmse010295 3 2 ? 1 1 1 1 1 C4 C 13 20.33 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010295 3 3 ? 1 1 1 1 1 C3 C 13 20.43 ? ? 1 ? ? ? ? ? GAcMe ? bmse010295 3 4 ? 1 1 1 1 1 C2 C 13 20.71 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010295 3 5 ? 1 1 1 1 1 C7 C 13 55.67 ? ? 1 ? ? ? ? ? AOMe ? bmse010295 3 6 ? 1 1 1 1 1 C5 C 13 55.80 ? ? 1 ? ? ? ? ? BOMe ? bmse010295 3 7 ? 1 1 1 1 1 C6 C 13 55.95 ? ? 1 ? ? ? ? ? COMe ? bmse010295 3 8 ? 1 1 1 1 1 C8 C 13 59.79 ? ? 1 ? ? ? ? ? CH2 ? bmse010295 3 9 ? 1 1 1 1 1 C23 C 13 62.33 ? ? 1 ? ? ? ? ? G ? bmse010295 3 10 ? 1 1 1 1 1 C19 C 13 64.41 ? ? 1 ? ? ? ? ? BG ? bmse010295 3 11 ? 1 1 1 1 1 C38 C 13 78.45 ? ? 1 ? ? ? ? ? A ? bmse010295 3 12 ? 1 1 1 1 1 C36 C 13 79.57 ? ? 1 ? ? ? ? ? B ? bmse010295 3 13 ? 1 1 1 1 1 C20 C 13 110.22 ? ? 1 ? ? ? ? ? B2 ? bmse010295 3 14 ? 1 1 1 1 1 C21 C 13 111.40 ? ? 1 ? ? ? ? ? C2 ? bmse010295 3 15 ? 1 1 1 1 1 C22 C 13 111.89 ? ? 1 ? ? ? ? ? A2 ? bmse010295 3 16 ? 1 1 1 1 1 C16 C 13 115.28 ? ? 1 ? ? ? ? ? C5 ? bmse010295 3 17 ? 1 1 1 1 1 C18 C 13 116.25 ? ? 1 ? ? ? ? ? CB ? bmse010295 3 18 ? 1 1 1 1 1 C15 C 13 117.18 ? ? 1 ? ? ? ? ? B5 ? bmse010295 3 19 ? 1 1 1 1 1 C14 C 13 119.35 ? ? 1 ? ? ? ? ? A6 ? bmse010295 3 20 ? 1 1 1 1 1 C11 C 13 119.50 ? ? 1 ? ? ? ? ? B6 ? bmse010295 3 21 ? 1 1 1 1 1 C12 C 13 122.33 ? ? 1 ? ? ? ? ? C6 ? bmse010295 3 22 ? 1 1 1 1 1 C9 C 13 122.24 ? ? 1 ? ? ? ? ? BB ? bmse010295 3 23 ? 1 1 1 1 1 C17 C 13 122.49 ? ? 1 ? ? ? ? ? A5 ? bmse010295 3 24 ? 1 1 1 1 1 C28 C 13 127.56 ? ? 1 ? ? ? ? ? C1 ? bmse010295 3 25 ? 1 1 1 1 1 C27 C 13 130.59 ? ? 1 ? ? ? ? ? B1 ? bmse010295 3 26 ? 1 1 1 1 1 C10 C 13 133.00 ? ? 1 ? ? ? ? ? BA ? bmse010295 3 27 ? 1 1 1 1 1 C13 C 13 135.93 ? ? 1 ? ? ? ? ? A1 ? bmse010295 3 28 ? 1 1 1 1 1 C30 C 13 138.94 ? ? 1 ? ? ? ? ? A4 ? bmse010295 3 29 ? 1 1 1 1 1 C13 C 13 144.23 ? ? 1 ? ? ? ? ? CA ? bmse010295 3 30 ? 1 1 1 1 1 C31 C 13 146.96 ? ? 1 ? ? ? ? ? B4 ? bmse010295 3 31 ? 1 1 1 1 1 C32 C 13 148.42 ? ? 1 ? ? ? ? ? C4 ? bmse010295 3 32 ? 1 1 1 1 1 C34 C 13 149.75 ? ? 1 ? ? ? ? ? C3 ? bmse010295 3 33 ? 1 1 1 1 1 C33 C 13 150.12 ? ? 1 ? ? ? ? ? B3 ? bmse010295 3 34 ? 1 1 1 1 1 C35 C 13 150.49 ? ? 1 ? ? ? ? ? A3 ? bmse010295 3 35 ? 1 1 1 1 1 C37 C 13 166.40 ? ? 1 ? ? ? ? ? CGC=O ? bmse010295 3 36 ? 1 1 1 1 1 C26 C 13 168.36 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010295 3 37 ? 1 1 1 1 1 C25 C 13 170.09 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010295 3 38 ? 1 1 1 1 1 C24 C 13 170.14 ? ? 1 ? ? ? ? ? BGAcC=O ? bmse010295 3 stop_ save_