################################### # 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 bmse010422 _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.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 . bmse010422 1 2 '1D 13C' 1 $sample_1 . bmse010422 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 . . bmse010422 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_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 C1 C 13 20.42 . . 4 . . . . . . . AcMe . bmse010422 1 2 . . 1 1 . 1 C1 C 13 20.54 . . 4 . . . . . . . AcMe . bmse010422 1 3 . . 1 1 . 1 C2 C 13 20.60 . . 4 . . . . . . . AcMe . bmse010422 1 4 . . 1 1 . 1 C2 C 13 20.60 . . 4 . . . . . . . AcMe . bmse010422 1 5 . . 1 1 . 1 C3 C 13 20.66 . . 4 . . . . . . . AcMe . bmse010422 1 6 . . 1 1 . 1 C3 C 13 20.66 . . 4 . . . . . . . AcMe . bmse010422 1 7 . . 1 1 . 1 C4 C 13 20.74 . . 4 . . . . . . . AcMe . bmse010422 1 8 . . 1 1 . 1 C4 C 13 20.79 . . 4 . . . . . . . AcMe . bmse010422 1 9 . . 1 1 . 1 C13 C 13 60.65 . . 1 . . . . . . . 5 . bmse010422 1 10 . . 1 1 . 1 C13 C 13 62.76 . . 1 . . . . . . . 5 . bmse010422 1 11 . . 1 1 . 1 C12 C 13 68.35 . . 1 . . . . . . . 4 . bmse010422 1 12 . . 1 1 . 1 C12 C 13 68.67 . . 1 . . . . . . . 4 . bmse010422 1 13 . . 1 1 . 1 C11 C 13 69.39 . . 1 . . . . . . . 3 . bmse010422 1 14 . . 1 1 . 1 C11 C 13 69.39 . . 1 . . . . . . . 3 . bmse010422 1 15 . . 1 1 . 1 C10 C 13 69.53 . . 1 . . . . . . . 2 . bmse010422 1 16 . . 1 1 . 1 C10 C 13 70.97 . . 1 . . . . . . . 2 . bmse010422 1 17 . . 1 1 . 1 C5 C 13 89.26 . . 1 . . . . . . . 1 . bmse010422 1 18 . . 1 1 . 1 C5 C 13 92.05 . . 1 . . . . . . . 1 . bmse010422 1 19 . . 1 1 . 1 C6 C 13 168.92 . . 4 . . . . . . . AcC=O . bmse010422 1 20 . . 1 1 . 1 C6 C 13 168.92 . . 4 . . . . . . . AcC=O . bmse010422 1 21 . . 1 1 . 1 C7 C 13 169.22 . . 4 . . . . . . . AcC=O . bmse010422 1 22 . . 1 1 . 1 C7 C 13 169.65 . . 4 . . . . . . . AcC=O . bmse010422 1 23 . . 1 1 . 1 C8 C 13 169.68 . . 4 . . . . . . . AcC=O . bmse010422 1 24 . . 1 1 . 1 C8 C 13 169.68 . . 4 . . . . . . . AcC=O . bmse010422 1 25 . . 1 1 . 1 C9 C 13 169.75 . . 4 . . . . . . . AcC=O . bmse010422 1 26 . . 1 1 . 1 C9 C 13 170.02 . . 4 . . . . . . . AcC=O . bmse010422 1 27 . . 1 1 . 1 H23 H 1 2.02 . . 4 . . . . . . . AcMe . bmse010422 1 28 . . 1 1 . 1 H25 H 1 2.02 . . 4 . . . . . . . AcMe . bmse010422 1 29 . . 1 1 . 1 H24 H 1 2.02 . . 4 . . . . . . . AcMe . bmse010422 1 30 . . 1 1 . 1 H23 H 1 2.049 . . 4 . . . . . . . AcMe . bmse010422 1 31 . . 1 1 . 1 H25 H 1 2.049 . . 4 . . . . . . . AcMe . bmse010422 1 32 . . 1 1 . 1 H24 H 1 2.049 . . 4 . . . . . . . AcMe . bmse010422 1 33 . . 1 1 . 1 H26 H 1 2.049 . . 4 . . . . . . . AcMe . bmse010422 1 34 . . 1 1 . 1 H28 H 1 2.049 . . 4 . . . . . . . AcMe . bmse010422 1 35 . . 1 1 . 1 H27 H 1 2.049 . . 4 . . . . . . . AcMe . bmse010422 1 36 . . 1 1 . 1 H26 H 1 2.052 . . 4 . . . . . . . AcMe . bmse010422 1 37 . . 1 1 . 1 H28 H 1 2.052 . . 4 . . . . . . . AcMe . bmse010422 1 38 . . 1 1 . 1 H27 H 1 2.052 . . 4 . . . . . . . AcMe . bmse010422 1 39 . . 1 1 . 1 H30 H 1 2.052 . . 4 . . . . . . . AcMe . bmse010422 1 40 . . 1 1 . 1 H31 H 1 2.052 . . 4 . . . . . . . AcMe . bmse010422 1 41 . . 1 1 . 1 H29 H 1 2.052 . . 4 . . . . . . . AcMe . bmse010422 1 42 . . 1 1 . 1 H30 H 1 2.06 . . 4 . . . . . . . AcMe . bmse010422 1 43 . . 1 1 . 1 H31 H 1 2.06 . . 4 . . . . . . . AcMe . bmse010422 1 44 . . 1 1 . 1 H29 H 1 2.06 . . 4 . . . . . . . AcMe . bmse010422 1 45 . . 1 1 . 1 H34 H 1 2.11 . . 4 . . . . . . . AcMe . bmse010422 1 46 . . 1 1 . 1 H32 H 1 2.11 . . 4 . . . . . . . AcMe . bmse010422 1 47 . . 1 1 . 1 H33 H 1 2.11 . . 4 . . . . . . . AcMe . bmse010422 1 48 . . 1 1 . 1 H34 H 1 2.17 . . 4 . . . . . . . AcMe . bmse010422 1 49 . . 1 1 . 1 H32 H 1 2.17 . . 4 . . . . . . . AcMe . bmse010422 1 50 . . 1 1 . 1 H33 H 1 2.17 . . 4 . . . . . . . AcMe . bmse010422 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 bmse010422 1 1 2 bmse010422 1 1 3 bmse010422 1 1 4 bmse010422 1 1 5 bmse010422 1 1 6 bmse010422 1 1 7 bmse010422 1 1 8 bmse010422 1 2 19 bmse010422 1 2 20 bmse010422 1 2 21 bmse010422 1 2 22 bmse010422 1 2 23 bmse010422 1 2 24 bmse010422 1 2 25 bmse010422 1 2 26 bmse010422 1 3 27 bmse010422 1 3 28 bmse010422 1 3 29 bmse010422 1 3 30 bmse010422 1 3 31 bmse010422 1 3 32 bmse010422 1 3 33 bmse010422 1 3 34 bmse010422 1 3 35 bmse010422 1 3 36 bmse010422 1 3 37 bmse010422 1 3 38 bmse010422 1 3 39 bmse010422 1 3 40 bmse010422 1 3 41 bmse010422 1 3 42 bmse010422 1 3 43 bmse010422 1 3 44 bmse010422 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 bmse010422 _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.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '1D 13C' 2 $sample_2 . bmse010422 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 . . bmse010422 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_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 C1 C 13 20.35 . . 4 . . . . . . . AcMe . bmse010422 2 2 . . 1 1 . 1 C1 C 13 20.46 . . 4 . . . . . . . AcMe . bmse010422 2 3 . . 1 1 . 1 C2 C 13 20.51 . . 4 . . . . . . . AcMe . bmse010422 2 4 . . 1 1 . 1 C2 C 13 20.55 . . 4 . . . . . . . AcMe . bmse010422 2 5 . . 1 1 . 1 C3 C 13 20.55 . . 4 . . . . . . . AcMe . bmse010422 2 6 . . 1 1 . 1 C3 C 13 20.55 . . 4 . . . . . . . AcMe . bmse010422 2 7 . . 1 1 . 1 C4 C 13 20.65 . . 4 . . . . . . . AcMe . bmse010422 2 8 . . 1 1 . 1 C4 C 13 20.65 . . 4 . . . . . . . AcMe . bmse010422 2 9 . . 1 1 . 1 C13 C 13 61.12 . . 1 . . . . . . . 5 . bmse010422 2 10 . . 1 1 . 1 C13 C 13 63.14 . . 1 . . . . . . . 5 . bmse010422 2 11 . . 1 1 . 1 C12 C 13 69.09 . . 1 . . . . . . . 4 . bmse010422 2 12 . . 1 1 . 1 C12 C 13 69.22 . . 1 . . . . . . . 4 . bmse010422 2 13 . . 1 1 . 1 C11 C 13 69.87 . . 1 . . . . . . . 3 . bmse010422 2 14 . . 1 1 . 1 C11 C 13 70.24 . . 1 . . . . . . . 3 . bmse010422 2 15 . . 1 1 . 1 C10 C 13 70.30 . . 1 . . . . . . . 2 . bmse010422 2 16 . . 1 1 . 1 C10 C 13 71.54 . . 1 . . . . . . . 2 . bmse010422 2 17 . . 1 1 . 1 C5 C 13 89.76 . . 1 . . . . . . . 1 . bmse010422 2 18 . . 1 1 . 1 C5 C 13 92.67 . . 1 . . . . . . . 1 . bmse010422 2 19 . . 1 1 . 1 C6 C 13 169.35 . . 4 . . . . . . . AcC=O . bmse010422 2 20 . . 1 1 . 1 C6 C 13 169.53 . . 4 . . . . . . . AcC=O . bmse010422 2 21 . . 1 1 . 1 C7 C 13 169.66 . . 4 . . . . . . . AcC=O . bmse010422 2 22 . . 1 1 . 1 C7 C 13 170.01 . . 4 . . . . . . . AcC=O . bmse010422 2 23 . . 1 1 . 1 C8 C 13 170.10 . . 4 . . . . . . . AcC=O . bmse010422 2 24 . . 1 1 . 1 C8 C 13 170.19 . . 4 . . . . . . . AcC=O . bmse010422 2 25 . . 1 1 . 1 C9 C 13 170.22 . . 4 . . . . . . . AcC=O . bmse010422 2 26 . . 1 1 . 1 C9 C 13 170.22 . . 4 . . . . . . . AcC=O . bmse010422 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 bmse010422 2 1 2 bmse010422 2 1 3 bmse010422 2 1 4 bmse010422 2 1 5 bmse010422 2 1 6 bmse010422 2 1 7 bmse010422 2 1 8 bmse010422 2 2 19 bmse010422 2 2 20 bmse010422 2 2 21 bmse010422 2 2 22 bmse010422 2 2 23 bmse010422 2 2 24 bmse010422 2 2 25 bmse010422 2 2 26 bmse010422 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 bmse010422 _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.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 4 '1D 13C' 3 $sample_3 . bmse010422 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 . . bmse010422 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_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 C1 C 13 20.21 . . 4 . . . . . . . AcMe . bmse010422 3 2 . . 1 1 . 1 C1 C 13 20.25 . . 4 . . . . . . . AcMe . bmse010422 3 3 . . 1 1 . 1 C2 C 13 20.34 . . 4 . . . . . . . AcMe . bmse010422 3 4 . . 1 1 . 1 C2 C 13 20.34 . . 4 . . . . . . . AcMe . bmse010422 3 5 . . 1 1 . 1 C3 C 13 20.34 . . 4 . . . . . . . AcMe . bmse010422 3 6 . . 1 1 . 1 C3 C 13 20.34 . . 4 . . . . . . . AcMe . bmse010422 3 7 . . 1 1 . 1 C4 C 13 20.44 . . 4 . . . . . . . AcMe . bmse010422 3 8 . . 1 1 . 1 C4 C 13 20.52 . . 4 . . . . . . . AcMe . bmse010422 3 9 . . 1 1 . 1 C13 C 13 60.05 . . 1 . . . . . . . 5 . bmse010422 3 10 . . 1 1 . 1 C13 C 13 62.01 . . 1 . . . . . . . 5 . bmse010422 3 11 . . 1 1 . 1 C12 C 13 67.99 . . 1 . . . . . . . 4 . bmse010422 3 12 . . 1 1 . 1 C12 C 13 68.10 . . 1 . . . . . . . 4 . bmse010422 3 13 . . 1 1 . 1 C11 C 13 68.83 . . 1 . . . . . . . 3 . bmse010422 3 14 . . 1 1 . 1 C11 C 13 68.93 . . 1 . . . . . . . 3 . bmse010422 3 15 . . 1 1 . 1 C10 C 13 69.36 . . 1 . . . . . . . 2 . bmse010422 3 16 . . 1 1 . 1 C10 C 13 70.52 . . 1 . . . . . . . 2 . bmse010422 3 17 . . 1 1 . 1 C5 C 13 88.60 . . 1 . . . . . . . 1 . bmse010422 3 18 . . 1 1 . 1 C5 C 13 91.49 . . 1 . . . . . . . 1 . bmse010422 3 19 . . 1 1 . 1 C6 C 13 168.78 . . 4 . . . . . . . AcC=O . bmse010422 3 20 . . 1 1 . 1 C6 C 13 169.02 . . 4 . . . . . . . AcC=O . bmse010422 3 21 . . 1 1 . 1 C7 C 13 169.02 . . 4 . . . . . . . AcC=O . bmse010422 3 22 . . 1 1 . 1 C7 C 13 169.36 . . 4 . . . . . . . AcC=O . bmse010422 3 23 . . 1 1 . 1 C8 C 13 169.41 . . 4 . . . . . . . AcC=O . bmse010422 3 24 . . 1 1 . 1 C8 C 13 169.49 . . 4 . . . . . . . AcC=O . bmse010422 3 25 . . 1 1 . 1 C9 C 13 169.54 . . 4 . . . . . . . AcC=O . bmse010422 3 26 . . 1 1 . 1 C9 C 13 169.58 . . 4 . . . . . . . AcC=O . bmse010422 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 bmse010422 3 1 2 bmse010422 3 1 3 bmse010422 3 1 4 bmse010422 3 1 5 bmse010422 3 1 6 bmse010422 3 1 7 bmse010422 3 1 8 bmse010422 3 2 19 bmse010422 3 2 20 bmse010422 3 2 21 bmse010422 3 2 22 bmse010422 3 2 23 bmse010422 3 2 24 bmse010422 3 2 25 bmse010422 3 2 26 bmse010422 3 stop_ save_