################################### # 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 bmse010487 _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 bmse010487 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 ? ? bmse010487 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 C1 C 13 20.59 ? ? 4 ? ? ? AcMe ? bmse010487 1 2 1 1 1 C2 C 13 20.59 ? ? 4 ? ? ? AcMe ? bmse010487 1 3 1 1 1 C3 C 13 20.70 ? ? 4 ? ? ? AcMe ? bmse010487 1 4 1 1 1 C4 C 13 20.93 ? ? 4 ? ? ? AcMe ? bmse010487 1 5 1 1 1 C36 C 13 53.91 ? ? 1 ? ? ? CB ? bmse010487 1 6 1 1 1 C9 C 13 54.39 ? ? 1 ? ? ? BB ? bmse010487 1 7 1 1 1 C7 C 13 55.82 ? ? 1 ? ? ? A3OMe ? bmse010487 1 8 1 1 1 C5 C 13 55.95 ? ? 1 ? ? ? B3OMe ? bmse010487 1 9 1 1 1 C6 C 13 55.95 ? ? 1 ? ? ? D3OMe ? bmse010487 1 10 1 1 1 C8 C 13 56.11 ? ? 1 ? ? ? C3OMe ? bmse010487 1 11 1 1 1 C26 C 13 63.45 ? ? 1 ? ? ? AG ? bmse010487 1 12 1 1 1 C19 C 13 65.05 ? ? 1 ? ? ? BG ? bmse010487 1 13 1 1 1 C25 C 13 71.88 ? ? 1 ? ? ? CG ? bmse010487 1 14 1 1 1 C24 C 13 71.88 ? ? 1 ? ? ? DG ? bmse010487 1 15 1 1 1 C48 C 13 80.34 ? ? 1 ? ? ? AA ? bmse010487 1 16 1 1 1 C45 C 13 81.87 ? ? 1 ? ? ? AB ? bmse010487 1 17 1 1 1 C46 C 13 85.53 ? ? 1 ? ? ? DA ? bmse010487 1 18 1 1 1 C47 C 13 85.64 ? ? 1 ? ? ? CA ? bmse010487 1 19 1 1 1 C21 C 13 110.01 ? ? 1 ? ? ? D2 ? bmse010487 1 20 1 1 1 C20 C 13 110.35 ? ? 1 ? ? ? B2 ? bmse010487 1 21 1 1 1 C22 C 13 110.39 ? ? 1 ? ? ? C2 ? bmse010487 1 22 1 1 1 C23 C 13 111.55 ? ? 1 ? ? ? A2 ? bmse010487 1 23 1 1 1 C18 C 13 116.58 ? ? 1 ? ? ? C5 ? bmse010487 1 24 1 1 1 C12 C 13 117.93 ? ? 1 ? ? ? D6 ? bmse010487 1 25 1 1 1 C13 C 13 118.19 ? ? 1 ? ? ? C6 ? bmse010487 1 26 1 1 1 C15 C 13 118.87 ? ? 1 ? ? ? B5 ? bmse010487 1 27 1 1 1 C14 C 13 119.65 ? ? 1 ? ? ? A6 ? bmse010487 1 28 1 1 1 C11 C 13 119.65 ? ? 1 ? ? ? B6 ? bmse010487 1 29 1 1 1 C9 C 13 122.08 ? ? 1 ? ? ? BB ? bmse010487 1 30 1 1 1 C17 C 13 122.45 ? ? 1 ? ? ? A5 ? bmse010487 1 31 1 1 1 C12 C 13 122.73 ? ? 1 ? ? ? D5 ? bmse010487 1 32 1 1 1 C31 C 13 131.55 ? ? 1 ? ? ? B1 ? bmse010487 1 33 1 1 1 C10 C 13 133.93 ? ? 1 ? ? ? BA ? bmse010487 1 34 1 1 1 C33 C 13 135.13 ? ? 1 ? ? ? C1 ? bmse010487 1 35 1 1 1 C34 C 13 136.93 ? ? 1 ? ? ? A1 ? bmse010487 1 36 1 1 1 C37 C 13 139.19 ? ? 1 ? ? ? D4 ? bmse010487 1 37 1 1 1 C38 C 13 139.62 ? ? 1 ? ? ? A4 ? bmse010487 1 38 1 1 1 C32 C 13 140.23 ? ? 1 ? ? ? D1 ? bmse010487 1 39 1 1 1 C40 C 13 146.94 ? ? 1 ? ? ? C4 ? bmse010487 1 40 1 1 1 C39 C 13 147.63 ? ? 1 ? ? ? B4 ? bmse010487 1 41 1 1 1 C44 C 13 150.46 ? ? 1 ? ? ? C3 ? bmse010487 1 42 1 1 1 C41 C 13 150.93 ? ? 1 ? ? ? B3 ? bmse010487 1 43 1 1 1 C43 C 13 151.12 ? ? 1 ? ? ? A3 ? bmse010487 1 44 1 1 1 C42 C 13 151.27 ? ? 1 ? ? ? D3 ? bmse010487 1 45 1 1 1 C30 C 13 168.71 ? ? 1 ? ? ? A4AcC=O ? bmse010487 1 46 1 1 1 C29 C 13 168.98 ? ? 1 ? ? ? D4AcC=O ? bmse010487 1 47 1 1 1 C27 C 13 170.68 ? ? 1 ? ? ? BGAcC=O ? bmse010487 1 48 1 1 1 C28 C 13 170.76 ? ? 1 ? ? ? AGAcC=O ? bmse010487 1 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 1 bmse010487 1 1 2 bmse010487 1 1 3 bmse010487 1 1 4 bmse010487 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 bmse010487 _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 bmse010487 2 3 '1D 13C' 2 $sample_2 bmse010487 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 ? ? bmse010487 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 C1 C 13 20.45 ? ? 4 ? ? ? AcMe ? bmse010487 2 2 1 1 1 C2 C 13 20.45 ? ? 4 ? ? ? AcMe ? bmse010487 2 3 1 1 1 C3 C 13 20.62 ? ? 4 ? ? ? AcMe ? bmse010487 2 4 1 1 1 C4 C 13 20.78 ? ? 4 ? ? ? AcMe ? bmse010487 2 5 1 1 1 C36 C 13 55.11 ? ? 1 ? ? ? CB ? bmse010487 2 6 1 1 1 C9 C 13 55.36 ? ? 1 ? ? ? BB ? bmse010487 2 7 1 1 1 C7 C 13 56.19 ? ? 1 ? ? ? A3OMe ? bmse010487 2 8 1 1 1 C5 C 13 56.23 ? ? 1 ? ? ? B3OMe ? bmse010487 2 9 1 1 1 C6 C 13 56.23 ? ? 1 ? ? ? D3OMe ? bmse010487 2 10 1 1 1 C8 C 13 56.40 ? ? 1 ? ? ? C3OMe ? bmse010487 2 11 1 1 1 C26 C 13 63.62 ? ? 1 ? ? ? AG ? bmse010487 2 12 1 1 1 C19 C 13 65.38 ? ? 1 ? ? ? BG ? bmse010487 2 13 1 1 1 C25 C 13 72.37 ? ? 1 ? ? ? CG ? bmse010487 2 14 1 1 1 C24 C 13 72.48 ? ? 1 ? ? ? DG ? bmse010487 2 15 1 1 1 C48 C 13 80.88 ? ? 1 ? ? ? AA ? bmse010487 2 16 1 1 1 C45 C 13 81.73 ? ? 1 ? ? ? AB ? bmse010487 2 17 1 1 1 C46 C 13 86.20 ? ? 1 ? ? ? DA ? bmse010487 2 18 1 1 1 C47 C 13 86.27 ? ? 1 ? ? ? CA ? bmse010487 2 19 1 1 1 C21 C 13 111.07 ? ? 1 ? ? ? D2 ? bmse010487 2 20 1 1 1 C20 C 13 111.31 ? ? 1 ? ? ? B2 ? bmse010487 2 21 1 1 1 C22 C 13 111.47 ? ? 1 ? ? ? C2 ? bmse010487 2 22 1 1 1 C23 C 13 112.77 ? ? 1 ? ? ? A2 ? bmse010487 2 23 1 1 1 C18 C 13 117.29 ? ? 1 ? ? ? C5 ? bmse010487 2 24 1 1 1 C12 C 13 118.62 ? ? 1 ? ? ? D6 ? bmse010487 2 25 1 1 1 C13 C 13 118.90 ? ? 1 ? ? ? C6 ? bmse010487 2 26 1 1 1 C15 C 13 119.11 ? ? 1 ? ? ? B5 ? bmse010487 2 27 1 1 1 C14 C 13 120.51 ? ? 1 ? ? ? A6 ? bmse010487 2 28 1 1 1 C11 C 13 120.51 ? ? 1 ? ? ? B6 ? bmse010487 2 29 1 1 1 C9 C 13 123.14 ? ? 1 ? ? ? BB ? bmse010487 2 30 1 1 1 C17 C 13 123.25 ? ? 1 ? ? ? A5 ? bmse010487 2 31 1 1 1 C12 C 13 123.43 ? ? 1 ? ? ? D5 ? bmse010487 2 32 1 1 1 C31 C 13 132.27 ? ? 1 ? ? ? B1 ? bmse010487 2 33 1 1 1 C10 C 13 134.23 ? ? 1 ? ? ? BA ? bmse010487 2 34 1 1 1 C33 C 13 136.85 ? ? 1 ? ? ? C1 ? bmse010487 2 35 1 1 1 C34 C 13 137.72 ? ? 1 ? ? ? A1 ? bmse010487 2 36 1 1 1 C37 C 13 140.08 ? ? 1 ? ? ? D4 ? bmse010487 2 37 1 1 1 C38 C 13 140.62 ? ? 1 ? ? ? A4 ? bmse010487 2 38 1 1 1 C32 C 13 141.84 ? ? 1 ? ? ? D1 ? bmse010487 2 39 1 1 1 C40 C 13 147.42 ? ? 1 ? ? ? C4 ? bmse010487 2 40 1 1 1 C39 C 13 148.67 ? ? 1 ? ? ? B4 ? bmse010487 2 41 1 1 1 C44 C 13 151.27 ? ? 1 ? ? ? C3 ? bmse010487 2 42 1 1 1 C41 C 13 151.86 ? ? 1 ? ? ? B3 ? bmse010487 2 43 1 1 1 C43 C 13 152.10 ? ? 1 ? ? ? A3 ? bmse010487 2 44 1 1 1 C42 C 13 152.24 ? ? 1 ? ? ? D3 ? bmse010487 2 45 1 1 1 C30 C 13 168.90 ? ? 1 ? ? ? A4AcC=O ? bmse010487 2 46 1 1 1 C29 C 13 169.05 ? ? 1 ? ? ? D4AcC=O ? bmse010487 2 47 1 1 1 C27 C 13 170.78 ? ? 1 ? ? ? BGAcC=O ? bmse010487 2 48 1 1 1 C28 C 13 170.81 ? ? 1 ? ? ? AGAcC=O ? bmse010487 2 49 1 1 1 H116 H 1 5.60 ? ? 1 ? ? ? A d bmse010487 2 50 1 1 1 H113 H 1 4.86 ? ? 1 ? ? ? B m bmse010487 2 51 1 1 1 H109 H 1 4.45 ? ? 2 ? ? ? G1 dd bmse010487 2 52 1 1 1 H110 H 1 4.53 ? ? 2 ? ? ? G2 dd bmse010487 2 53 1 1 1 H115 H 1 4.66 ? ? 1 ? ? ? CA s bmse010487 2 54 1 1 1 H112 H 1 3.06 ? ? 1 ? ? ? CB m bmse010487 2 55 1 1 1 H107 H 1 3.83 ? ? 2 ? ? ? CG1 m bmse010487 2 56 1 1 1 H108 H 1 4.17 ? ? 2 ? ? ? CG2 m bmse010487 2 57 1 1 1 H114 H 1 4.74 ? ? 1 ? ? ? DA d bmse010487 2 58 1 1 1 H105 H 1 4.23 ? ? 1 ? ? ? DG m bmse010487 2 59 1 1 1 H106 H 1 4.23 ? ? 1 ? ? ? DG m bmse010487 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 1 bmse010487 2 1 2 bmse010487 2 1 3 bmse010487 2 1 4 bmse010487 2 2 51 bmse010487 2 2 52 bmse010487 2 3 55 bmse010487 2 3 56 bmse010487 2 3 58 bmse010487 2 3 59 bmse010487 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 bmse010487 _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 bmse010487 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 ? ? bmse010487 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 C1 C 13 20.35 ? ? 4 ? ? ? AcMe ? bmse010487 3 2 1 1 1 C2 C 13 20.35 ? ? 4 ? ? ? AcMe ? bmse010487 3 3 1 1 1 C3 C 13 20.43 ? ? 4 ? ? ? AcMe ? bmse010487 3 4 1 1 1 C4 C 13 20.70 ? ? 4 ? ? ? AcMe ? bmse010487 3 5 1 1 1 C36 C 13 53.49 ? ? 1 ? ? ? CB ? bmse010487 3 6 1 1 1 C9 C 13 53.74 ? ? 1 ? ? ? BB ? bmse010487 3 7 1 1 1 C7 C 13 55.59 ? ? 1 ? ? ? A3OMe ? bmse010487 3 8 1 1 1 C5 C 13 55.65 ? ? 1 ? ? ? B3OMe ? bmse010487 3 9 1 1 1 C6 C 13 55.71 ? ? 1 ? ? ? D3OMe ? bmse010487 3 10 1 1 1 C8 C 13 55.79 ? ? 1 ? ? ? C3OMe ? bmse010487 3 11 1 1 1 C26 C 13 62.44 ? ? 1 ? ? ? AG ? bmse010487 3 12 1 1 1 C19 C 13 64.40 ? ? 1 ? ? ? BG ? bmse010487 3 13 1 1 1 C25 C 13 71.07 ? ? 1 ? ? ? CG ? bmse010487 3 14 1 1 1 C24 C 13 71.18 ? ? 1 ? ? ? DG ? bmse010487 3 15 1 1 1 C48 C 13 78.69 ? ? 1 ? ? ? AA ? bmse010487 3 16 1 1 1 C45 C 13 79.56 ? ? 1 ? ? ? AB ? bmse010487 3 17 1 1 1 C46 C 13 84.67 ? ? 1 ? ? ? DA ? bmse010487 3 18 1 1 1 C47 C 13 84.75 ? ? 1 ? ? ? CA ? bmse010487 3 19 1 1 1 C21 C 13 110.38 ? ? 1 ? ? ? D2 ? bmse010487 3 20 1 1 1 C20 C 13 110.20 ? ? 1 ? ? ? B2 ? bmse010487 3 21 1 1 1 C22 C 13 110.71 ? ? 1 ? ? ? C2 ? bmse010487 3 22 1 1 1 C23 C 13 111.89 ? ? 1 ? ? ? A2 ? bmse010487 3 23 1 1 1 C18 C 13 115.64 ? ? 1 ? ? ? C5 ? bmse010487 3 24 1 1 1 C12 C 13 116.96 ? ? 1 ? ? ? D6 ? bmse010487 3 25 1 1 1 C13 C 13 118.18 ? ? 1 ? ? ? C6 ? bmse010487 3 26 1 1 1 C15 C 13 117.83 ? ? 1 ? ? ? B5 ? bmse010487 3 27 1 1 1 C14 C 13 119.43 ? ? 1 ? ? ? A6 ? bmse010487 3 28 1 1 1 C11 C 13 119.43 ? ? 1 ? ? ? B6 ? bmse010487 3 29 1 1 1 C9 C 13 122.17 ? ? 1 ? ? ? BB ? bmse010487 3 30 1 1 1 C17 C 13 122.37 ? ? 1 ? ? ? A5 ? bmse010487 3 31 1 1 1 C12 C 13 122.55 ? ? 1 ? ? ? D5 ? bmse010487 3 32 1 1 1 C31 C 13 130.46 ? ? 1 ? ? ? B1 ? bmse010487 3 33 1 1 1 C10 C 13 133.01 ? ? 1 ? ? ? BA ? bmse010487 3 34 1 1 1 C33 C 13 135.21 ? ? 1 ? ? ? C1 ? bmse010487 3 35 1 1 1 C34 C 13 136.37 ? ? 1 ? ? ? A1 ? bmse010487 3 36 1 1 1 C37 C 13 138.42 ? ? 1 ? ? ? D4 ? bmse010487 3 37 1 1 1 C38 C 13 138.86 ? ? 1 ? ? ? A4 ? bmse010487 3 38 1 1 1 C32 C 13 140.50 ? ? 1 ? ? ? D1 ? bmse010487 3 39 1 1 1 C40 C 13 145.70 ? ? 1 ? ? ? C4 ? bmse010487 3 40 1 1 1 C39 C 13 147.00 ? ? 1 ? ? ? B4 ? bmse010487 3 41 1 1 1 C44 C 13 149.61 ? ? 1 ? ? ? C3 ? bmse010487 3 42 1 1 1 C41 C 13 150.06 ? ? 1 ? ? ? B3 ? bmse010487 3 43 1 1 1 C43 C 13 150.43 ? ? 1 ? ? ? A3 ? bmse010487 3 44 1 1 1 C42 C 13 150.72 ? ? 1 ? ? ? D3 ? bmse010487 3 45 1 1 1 C30 C 13 168.36 ? ? 1 ? ? ? A4AcC=O ? bmse010487 3 46 1 1 1 C29 C 13 168.54 ? ? 1 ? ? ? D4AcC=O ? bmse010487 3 47 1 1 1 C27 C 13 170.08 ? ? 1 ? ? ? BGAcC=O ? bmse010487 3 48 1 1 1 C28 C 13 170.12 ? ? 1 ? ? ? AGAcC=O ? bmse010487 3 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 1 bmse010487 3 1 2 bmse010487 3 1 3 bmse010487 3 1 4 bmse010487 3 stop_ save_