################################### # 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 bmse010259 _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 1H' 1 $sample_1 bmse010259 1 2 '1D 13C' 1 $sample_1 bmse010259 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 ? ? bmse010259 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.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 C2 C 13 20.42 ? ? 4 ? ? ? AcMe ? bmse010259 1 2 ? 1 1 1 1 1 C3 C 13 20.72 ? ? 4 ? ? ? AcMe ? bmse010259 1 3 ? 1 1 1 1 1 C4 C 13 21.02 ? ? 4 ? ? ? AcMe ? bmse010259 1 4 ? 1 1 1 1 1 C5 C 13 21.33 ? ? 4 ? ? ? AcMe ? bmse010259 1 5 ? 1 1 1 1 1 C1 C 13 22.25 ? ? 1 ? ? ? BB ? bmse010259 1 6 ? 1 1 1 1 1 C6 C 13 56.02 ? ? 4 ? ? ? OMe ? bmse010259 1 7 ? 1 1 1 1 1 C7 C 13 56.02 ? ? 4 ? ? ? OMe ? bmse010259 1 8 ? 1 1 1 1 1 C8 C 13 56.21 ? ? 4 ? ? ? OMe ? bmse010259 1 9 ? 1 1 1 1 1 C9 C 13 56.21 ? ? 4 ? ? ? OMe ? bmse010259 1 10 ? 1 1 1 1 1 C14 C 13 63.53 ? ? 1 ? ? ? G ? bmse010259 1 11 ? 1 1 1 1 1 C15 C 13 72.35 ? ? 1 ? ? ? BA ? bmse010259 1 12 ? 1 1 1 1 1 C27 C 13 75.61 ? ? 1 ? ? ? A ? bmse010259 1 13 ? 1 1 1 1 1 C26 C 13 80.64 ? ? 1 ? ? ? B ? bmse010259 1 14 ? 1 1 1 1 1 C10 C 13 103.14 ? ? 1 ? ? ? B2 ? bmse010259 1 15 ? 1 1 1 1 1 C11 C 13 103.14 ? ? 1 ? ? ? B6 ? bmse010259 1 16 ? 1 1 1 1 1 C12 C 13 104.18 ? ? 1 ? ? ? A2 ? bmse010259 1 17 ? 1 1 1 1 1 C13 C 13 104.18 ? ? 1 ? ? ? A6 ? bmse010259 1 18 ? 1 1 1 1 1 C28 C 13 128.64 ? ? 1 ? ? ? A4 ? bmse010259 1 19 ? 1 1 1 1 1 C21 C 13 135.46 ? ? 1 ? ? ? A1 ? bmse010259 1 20 ? 1 1 1 1 1 C20 C 13 135.95 ? ? 1 ? ? ? B1 ? bmse010259 1 21 ? 1 1 1 1 1 C29 C 13 137.57 ? ? 1 ? ? ? B4 ? bmse010259 1 22 ? 1 1 1 1 1 C24 C 13 151.98 ? ? 1 ? ? ? A3 ? bmse010259 1 23 ? 1 1 1 1 1 C25 C 13 151.98 ? ? 1 ? ? ? A5 ? bmse010259 1 24 ? 1 1 1 1 1 C22 C 13 152.87 ? ? 1 ? ? ? B3 ? bmse010259 1 25 ? 1 1 1 1 1 C23 C 13 152.87 ? ? 1 ? ? ? B5 ? bmse010259 1 26 ? 1 1 1 1 1 C19 C 13 168.49 ? ? 1 ? ? ? A4AcC=O ? bmse010259 1 27 ? 1 1 1 1 1 C18 C 13 169.70 ? ? 1 ? ? ? AAcC=O ? bmse010259 1 28 ? 1 1 1 1 1 C17 C 13 170.16 ? ? 1 ? ? ? BAAcC=O ? bmse010259 1 29 ? 1 1 1 1 1 C16 C 13 170.50 ? ? 1 ? ? ? GAcC=O ? bmse010259 1 30 ? 1 1 1 1 1 H46 H 1 2.01 ? ? 4 ? ? ? AcMe ? bmse010259 1 31 ? 1 1 1 1 1 H47 H 1 2.01 ? ? 4 ? ? ? AcMe ? bmse010259 1 32 ? 1 1 1 1 1 H48 H 1 2.01 ? ? 4 ? ? ? AcMe ? bmse010259 1 33 ? 1 1 1 1 1 H50 H 1 2.07 ? ? 4 ? ? ? AcMe ? bmse010259 1 34 ? 1 1 1 1 1 H49 H 1 2.07 ? ? 4 ? ? ? AcMe ? bmse010259 1 35 ? 1 1 1 1 1 H51 H 1 2.07 ? ? 4 ? ? ? AcMe ? bmse010259 1 36 ? 1 1 1 1 1 H54 H 1 2.08 ? ? 4 ? ? ? AcMe ? bmse010259 1 37 ? 1 1 1 1 1 H53 H 1 2.08 ? ? 4 ? ? ? AcMe ? bmse010259 1 38 ? 1 1 1 1 1 H52 H 1 2.08 ? ? 4 ? ? ? AcMe ? bmse010259 1 39 ? 1 1 1 1 1 H56 H 1 2.32 ? ? 4 ? ? ? AcMe ? bmse010259 1 40 ? 1 1 1 1 1 H55 H 1 2.32 ? ? 4 ? ? ? AcMe ? bmse010259 1 41 ? 1 1 1 1 1 H57 H 1 2.32 ? ? 4 ? ? ? AcMe ? bmse010259 1 42 ? 1 1 1 1 1 H44 H 1 1.52 ? ? 1 ? ? ? BB ? bmse010259 1 43 ? 1 1 1 1 1 H43 H 1 1.52 ? ? 1 ? ? ? BB ? bmse010259 1 44 ? 1 1 1 1 1 H45 H 1 1.52 ? ? 1 ? ? ? BB ? bmse010259 1 45 ? 1 1 1 1 1 H58 H 1 3.78 ? ? 4 ? ? ? OMe ? bmse010259 1 46 ? 1 1 1 1 1 H60 H 1 3.78 ? ? 4 ? ? ? OMe ? bmse010259 1 47 ? 1 1 1 1 1 H59 H 1 3.78 ? ? 4 ? ? ? OMe ? bmse010259 1 48 ? 1 1 1 1 1 H62 H 1 3.80 ? ? 4 ? ? ? OMe ? bmse010259 1 49 ? 1 1 1 1 1 H61 H 1 3.80 ? ? 4 ? ? ? OMe ? bmse010259 1 50 ? 1 1 1 1 1 H63 H 1 3.80 ? ? 4 ? ? ? OMe ? bmse010259 1 51 ? 1 1 1 1 1 H74 H 1 3.94 ? ? 1 ? ? ? G1 ? bmse010259 1 52 ? 1 1 1 1 1 H75 H 1 4.36 ? ? 1 ? ? ? G2 ? bmse010259 1 53 ? 1 1 1 1 1 H77 H 1 4.54 ? ? 1 ? ? ? B ? bmse010259 1 54 ? 1 1 1 1 1 H76 H 1 5.79 ? ? 1 ? ? ? BA ? bmse010259 1 55 ? 1 1 1 1 1 H78 H 1 6.12 ? ? 1 ? ? ? A ? bmse010259 1 56 ? 1 1 1 1 1 H70 H 1 6.55 ? ? 1 ? ? ? B2 ? bmse010259 1 57 ? 1 1 1 1 1 H71 H 1 6.55 ? ? 1 ? ? ? B6 ? bmse010259 1 58 ? 1 1 1 1 1 H72 H 1 6.70 ? ? 1 ? ? ? A2 ? bmse010259 1 59 ? 1 1 1 1 1 H73 H 1 6.70 ? ? 1 ? ? ? A6 ? bmse010259 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 bmse010259 1 1 2 bmse010259 1 1 3 bmse010259 1 1 4 bmse010259 1 2 6 bmse010259 1 2 7 bmse010259 1 2 8 bmse010259 1 2 9 bmse010259 1 3 30 bmse010259 1 3 31 bmse010259 1 3 32 bmse010259 1 3 33 bmse010259 1 3 34 bmse010259 1 3 35 bmse010259 1 3 36 bmse010259 1 3 37 bmse010259 1 3 38 bmse010259 1 3 39 bmse010259 1 3 40 bmse010259 1 3 41 bmse010259 1 4 45 bmse010259 1 4 46 bmse010259 1 4 47 bmse010259 1 4 48 bmse010259 1 4 49 bmse010259 1 4 50 bmse010259 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 bmse010259 _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 3 '1D 13C' 2 $sample_2 bmse010259 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 ? ? bmse010259 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.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 1 1 C2 C 13 20.23 ? ? 4 ? ? ? AcMe ? bmse010259 2 2 1 1 1 1 1 C3 C 13 20.63 ? ? 4 ? ? ? AcMe ? bmse010259 2 3 1 1 1 1 1 C4 C 13 20.92 ? ? 4 ? ? ? AcMe ? bmse010259 2 4 1 1 1 1 1 C5 C 13 21.14 ? ? 4 ? ? ? AcMe ? bmse010259 2 5 1 1 1 1 1 C1 C 13 22.56 ? ? 1 ? ? ? BB ? bmse010259 2 6 1 1 1 1 1 C6 C 13 56.36 ? ? 4 ? ? ? OMe ? bmse010259 2 7 1 1 1 1 1 C7 C 13 56.36 ? ? 4 ? ? ? OMe ? bmse010259 2 8 1 1 1 1 1 C8 C 13 56.45 ? ? 4 ? ? ? OMe ? bmse010259 2 9 1 1 1 1 1 C9 C 13 56.45 ? ? 4 ? ? ? OMe ? bmse010259 2 10 1 1 1 1 1 C14 C 13 64.18 ? ? 1 ? ? ? G ? bmse010259 2 11 1 1 1 1 1 C15 C 13 72.68 ? ? 1 ? ? ? BA ? bmse010259 2 12 1 1 1 1 1 C27 C 13 76.62 ? ? 1 ? ? ? A ? bmse010259 2 13 1 1 1 1 1 C26 C 13 81.44 ? ? 1 ? ? ? B ? bmse010259 2 14 1 1 1 1 1 C10 C 13 103.92 ? ? 1 ? ? ? B2 ? bmse010259 2 15 1 1 1 1 1 C11 C 13 103.92 ? ? 1 ? ? ? B6 ? bmse010259 2 16 1 1 1 1 1 C12 C 13 104.78 ? ? 1 ? ? ? A2 ? bmse010259 2 17 1 1 1 1 1 C13 C 13 104.78 ? ? 1 ? ? ? A6 ? bmse010259 2 18 1 1 1 1 1 C28 C 13 129.42 ? ? 1 ? ? ? A4 ? bmse010259 2 19 1 1 1 1 1 C21 C 13 136.61 ? ? 1 ? ? ? A1 ? bmse010259 2 20 1 1 1 1 1 C20 C 13 136.96 ? ? 1 ? ? ? B1 ? bmse010259 2 21 1 1 1 1 1 C29 C 13 138.68 ? ? 1 ? ? ? B4 ? bmse010259 2 22 1 1 1 1 1 C24 C 13 152.94 ? ? 1 ? ? ? A3 ? bmse010259 2 23 1 1 1 1 1 C25 C 13 152.94 ? ? 1 ? ? ? A5 ? bmse010259 2 24 1 1 1 1 1 C22 C 13 153.69 ? ? 1 ? ? ? B3 ? bmse010259 2 25 1 1 1 1 1 C23 C 13 153.69 ? ? 1 ? ? ? B5 ? bmse010259 2 26 1 1 1 1 1 C19 C 13 168.37 ? ? 1 ? ? ? A4AcC=O ? bmse010259 2 27 1 1 1 1 1 C18 C 13 169.80 ? ? 1 ? ? ? AAcC=O ? bmse010259 2 28 1 1 1 1 1 C17 C 13 170.11 ? ? 1 ? ? ? BAAcC=O ? bmse010259 2 29 1 1 1 1 1 C16 C 13 170.56 ? ? 1 ? ? ? GAcC=O ? bmse010259 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 bmse010259 2 1 2 bmse010259 2 1 3 bmse010259 2 1 4 bmse010259 2 2 6 bmse010259 2 2 7 bmse010259 2 2 8 bmse010259 2 2 9 bmse010259 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 bmse010259 _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 bmse010259 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 ? ? bmse010259 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.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 1 1 C2 C 13 20.06 ? ? 4 ? ? ? AcMe ? bmse010259 3 2 1 1 1 1 1 C3 C 13 20.37 ? ? 4 ? ? ? AcMe ? bmse010259 3 3 1 1 1 1 1 C4 C 13 20.62 ? ? 4 ? ? ? AcMe ? bmse010259 3 4 1 1 1 1 1 C5 C 13 20.95 ? ? 4 ? ? ? AcMe ? bmse010259 3 5 1 1 1 1 1 C1 C 13 22.02 ? ? 1 ? ? ? BB ? bmse010259 3 6 1 1 1 1 1 C6 C 13 55.78 ? ? 4 ? ? ? OMe ? bmse010259 3 7 1 1 1 1 1 C7 C 13 55.78 ? ? 4 ? ? ? OMe ? bmse010259 3 8 1 1 1 1 1 C8 C 13 55.98 ? ? 4 ? ? ? OMe ? bmse010259 3 9 1 1 1 1 1 C9 C 13 55.98 ? ? 4 ? ? ? OMe ? bmse010259 3 10 1 1 1 1 1 C14 C 13 63.22 ? ? 1 ? ? ? G ? bmse010259 3 11 1 1 1 1 1 C15 C 13 71.72 ? ? 1 ? ? ? BA ? bmse010259 3 12 1 1 1 1 1 C27 C 13 75.73 ? ? 1 ? ? ? A ? bmse010259 3 13 1 1 1 1 1 C26 C 13 80.27 ? ? 1 ? ? ? B ? bmse010259 3 14 1 1 1 1 1 C10 C 13 102.85 ? ? 1 ? ? ? B2 ? bmse010259 3 15 1 1 1 1 1 C11 C 13 102.85 ? ? 1 ? ? ? B6 ? bmse010259 3 16 1 1 1 1 1 C12 C 13 103.76 ? ? 1 ? ? ? A2 ? bmse010259 3 17 1 1 1 1 1 C13 C 13 103.76 ? ? 1 ? ? ? A6 ? bmse010259 3 18 1 1 1 1 1 C28 C 13 127.75 ? ? 1 ? ? ? A4 ? bmse010259 3 19 1 1 1 1 1 C21 C 13 135.39 ? ? 1 ? ? ? A1 ? bmse010259 3 20 1 1 1 1 1 C20 C 13 135.48 ? ? 1 ? ? ? B1 ? bmse010259 3 21 1 1 1 1 1 C29 C 13 137.40 ? ? 1 ? ? ? B4 ? bmse010259 3 22 1 1 1 1 1 C24 C 13 151.52 ? ? 1 ? ? ? A3 ? bmse010259 3 23 1 1 1 1 1 C25 C 13 151.52 ? ? 1 ? ? ? A5 ? bmse010259 3 24 1 1 1 1 1 C22 C 13 152.27 ? ? 1 ? ? ? B3 ? bmse010259 3 25 1 1 1 1 1 C23 C 13 152.27 ? ? 1 ? ? ? B5 ? bmse010259 3 26 1 1 1 1 1 C19 C 13 167.93 ? ? 1 ? ? ? A4AcC=O ? bmse010259 3 27 1 1 1 1 1 C18 C 13 169.27 ? ? 1 ? ? ? AAcC=O ? bmse010259 3 28 1 1 1 1 1 C17 C 13 169.56 ? ? 1 ? ? ? BAAcC=O ? bmse010259 3 29 1 1 1 1 1 C16 C 13 169.95 ? ? 1 ? ? ? GAcC=O ? bmse010259 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 bmse010259 3 1 2 bmse010259 3 1 3 bmse010259 3 1 4 bmse010259 3 2 6 bmse010259 3 2 7 bmse010259 3 2 8 bmse010259 3 2 9 bmse010259 3 stop_ save_