################################### # 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 bmse010351 _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 bmse010351 1 2 '1D 13C' 1 $sample_1 bmse010351 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 ? ? bmse010351 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 13.77 ? ? 1 ? ? ? ? ? BG ? bmse010351 1 2 ? 1 1 1 1 1 C5 C 13 24.57 ? ? 1 ? ? ? ? ? BB ? bmse010351 1 3 ? 1 1 1 1 1 C9 C 13 37.76 ? ? 1 ? ? ? ? ? AA ? bmse010351 1 4 ? 1 1 1 1 1 C6 C 13 37.94 ? ? 1 ? ? ? ? ? BA ? bmse010351 1 5 ? 1 1 1 1 1 C2 C 13 55.77 ? ? 1 ? ? ? ? ? BOMe ? bmse010351 1 6 ? 1 1 1 1 1 C3 C 13 56.28 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 1 7 ? 1 1 1 1 1 C4 C 13 56.28 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 1 8 ? 1 1 1 1 1 C13 C 13 63.47 ? ? 1 ? ? ? ? ? G ? bmse010351 1 9 ? 1 1 1 1 1 C16 C 13 85.35 ? ? 1 ? ? ? ? ? B ? bmse010351 1 10 ? 1 1 1 1 1 C11 C 13 106.13 ? ? 1 ? ? ? ? ? A2 ? bmse010351 1 11 ? 1 1 1 1 1 C12 C 13 106.13 ? ? 1 ? ? ? ? ? A6 ? bmse010351 1 12 ? 1 1 1 1 1 C10 C 13 112.30 ? ? 1 ? ? ? ? ? B2 ? bmse010351 1 13 ? 1 1 1 1 1 C8 C 13 120.04 ? ? 1 ? ? ? ? ? B5 ? bmse010351 1 14 ? 1 1 1 1 1 C7 C 13 121.03 ? ? 1 ? ? ? ? ? B6 ? bmse010351 1 15 ? 1 1 1 1 1 C15 C 13 128.98 ? ? 1 ? ? ? ? ? A1 ? bmse010351 1 16 ? 1 1 1 1 1 C21 C 13 133.32 ? ? 1 ? ? ? ? ? A4 ? bmse010351 1 17 ? 1 1 1 1 1 C14 C 13 138.31 ? ? 1 ? ? ? ? ? B1 ? bmse010351 1 18 ? 1 1 1 1 1 C17 C 13 145.32 ? ? 1 ? ? ? ? ? B4 ? bmse010351 1 19 ? 1 1 1 1 1 C19 C 13 146.97 ? ? 1 ? ? ? ? ? A3 ? bmse010351 1 20 ? 1 1 1 1 1 C20 C 13 146.97 ? ? 1 ? ? ? ? ? A5 ? bmse010351 1 21 ? 1 1 1 1 1 C18 C 13 150.89 ? ? 1 ? ? ? ? ? B3 ? bmse010351 1 22 ? 1 1 1 1 1 H30 H 1 0.910 ? ? 1 ? ? ? ? ? BG ? bmse010351 1 23 ? 1 1 1 1 1 H28 H 1 0.910 ? ? 1 ? ? ? ? ? BG ? bmse010351 1 24 ? 1 1 1 1 1 H29 H 1 0.910 ? ? 1 ? ? ? ? ? BG ? bmse010351 1 25 ? 1 1 1 1 1 H41 H 1 1.589 ? ? 1 ? ? ? ? ? BB ? bmse010351 1 26 ? 1 1 1 1 1 H42 H 1 1.589 ? ? 1 ? ? ? ? ? BB ? bmse010351 1 27 ? 1 1 1 1 1 H43 H 1 2.499 ? ? 1 ? ? ? ? ? BA ? bmse010351 1 28 ? 1 1 1 1 1 H44 H 1 2.499 ? ? 1 ? ? ? ? ? BA ? bmse010351 1 29 ? 1 1 1 1 1 H46 H 1 2.856 ? ? 1 ? ? ? ? ? A1 ? bmse010351 1 30 ? 1 1 1 1 1 H47 H 1 3.032 ? ? 1 ? ? ? ? ? A2 ? bmse010351 1 31 ? 1 1 1 1 1 H51 H 1 3.578 ? ? 1 ? ? ? ? ? G1 ? bmse010351 1 32 ? 1 1 1 1 1 H52 H 1 3.655 ? ? 1 ? ? ? ? ? G2 ? bmse010351 1 33 ? 1 1 1 1 1 H36 H 1 3.831 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 1 34 ? 1 1 1 1 1 H35 H 1 3.831 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 1 35 ? 1 1 1 1 1 H34 H 1 3.831 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 1 36 ? 1 1 1 1 1 H37 H 1 3.831 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 1 37 ? 1 1 1 1 1 H38 H 1 3.831 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 1 38 ? 1 1 1 1 1 H39 H 1 3.831 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 1 39 ? 1 1 1 1 1 H32 H 1 3.841 ? ? 1 ? ? ? ? ? BOMe ? bmse010351 1 40 ? 1 1 1 1 1 H31 H 1 3.841 ? ? 1 ? ? ? ? ? BOMe ? bmse010351 1 41 ? 1 1 1 1 1 H33 H 1 3.841 ? ? 1 ? ? ? ? ? BOMe ? bmse010351 1 42 ? 1 1 1 1 1 H53 H 1 4.160 ? ? 1 ? ? ? ? ? B ? bmse010351 1 43 ? 1 1 1 1 1 H49 H 1 6.478 ? ? 1 ? ? ? ? ? A2 ? bmse010351 1 44 ? 1 1 1 1 1 H50 H 1 6.478 ? ? 1 ? ? ? ? ? A6 ? bmse010351 1 45 ? 1 1 1 1 1 H44 H 1 6.628 ? ? 1 ? ? ? ? ? B6 ? bmse010351 1 46 ? 1 1 1 1 1 H48 H 1 6.697 ? ? 1 ? ? ? ? ? B2 ? bmse010351 1 47 ? 1 1 1 1 1 H45 H 1 6.651 ? ? 1 ? ? ? ? ? B5 ? bmse010351 1 48 ? 1 1 1 1 1 H55 H 1 8.03 ? ? 1 ? ? ? ? ? ArOH ? bmse010351 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 bmse010351 _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 1H' 2 $sample_2 bmse010351 2 4 '1D 13C' 2 $sample_2 bmse010351 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 ? ? bmse010351 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 14.01 ? ? 1 ? ? ? ? ? BG ? bmse010351 2 2 ? 1 1 1 1 1 C5 C 13 25.40 ? ? 1 ? ? ? ? ? BB ? bmse010351 2 3 ? 1 1 1 1 1 C9 C 13 38.21 ? ? 1 ? ? ? ? ? AA ? bmse010351 2 4 ? 1 1 1 1 1 C6 C 13 38.23 ? ? 1 ? ? ? ? ? BA ? bmse010351 2 5 ? 1 1 1 1 1 C2 C 13 56.19 ? ? 1 ? ? ? ? ? BOMe ? bmse010351 2 6 ? 1 1 1 1 1 C3 C 13 56.56 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 2 7 ? 1 1 1 1 1 C4 C 13 56.56 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 2 8 ? 1 1 1 1 1 C13 C 13 63.46 ? ? 1 ? ? ? ? ? G ? bmse010351 2 9 ? 1 1 1 1 1 C16 C 13 83.47 ? ? 1 ? ? ? ? ? B ? bmse010351 2 10 ? 1 1 1 1 1 C11 C 13 107.93 ? ? 1 ? ? ? ? ? A2 ? bmse010351 2 11 ? 1 1 1 1 1 C12 C 13 107.93 ? ? 1 ? ? ? ? ? A6 ? bmse010351 2 12 ? 1 1 1 1 1 C10 C 13 113.81 ? ? 1 ? ? ? ? ? B2 ? bmse010351 2 13 ? 1 1 1 1 1 C8 C 13 118.54 ? ? 1 ? ? ? ? ? B5 ? bmse010351 2 14 ? 1 1 1 1 1 C7 C 13 121.36 ? ? 1 ? ? ? ? ? B6 ? bmse010351 2 15 ? 1 1 1 1 1 C15 C 13 129.59 ? ? 1 ? ? ? ? ? A1 ? bmse010351 2 16 ? 1 1 1 1 1 C21 C 13 135.34 ? ? 1 ? ? ? ? ? A4 ? bmse010351 2 17 ? 1 1 1 1 1 C14 C 13 137.38 ? ? 1 ? ? ? ? ? B1 ? bmse010351 2 18 ? 1 1 1 1 1 C17 C 13 146.85 ? ? 1 ? ? ? ? ? B4 ? bmse010351 2 19 ? 1 1 1 1 1 C19 C 13 148.48 ? ? 1 ? ? ? ? ? A3 ? bmse010351 2 20 ? 1 1 1 1 1 C20 C 13 148.48 ? ? 1 ? ? ? ? ? A5 ? bmse010351 2 21 ? 1 1 1 1 1 C18 C 13 151.57 ? ? 1 ? ? ? ? ? B3 ? bmse010351 2 22 ? 1 1 1 1 1 H36 H 1 0.894 ? ? 1 ? ? ? ? ? BG ? bmse010351 2 23 ? 1 1 1 1 1 H35 H 1 0.894 ? ? 1 ? ? ? ? ? BG ? bmse010351 2 24 ? 1 1 1 1 1 H34 H 1 0.894 ? ? 1 ? ? ? ? ? BG ? bmse010351 2 25 ? 1 1 1 1 1 H37 H 1 1.585 ? ? 1 ? ? ? ? ? BB ? bmse010351 2 26 ? 1 1 1 1 1 H38 H 1 1.585 ? ? 1 ? ? ? ? ? BB ? bmse010351 2 27 ? 1 1 1 1 1 H39 H 1 2.491 ? ? 1 ? ? ? ? ? BA ? bmse010351 2 28 ? 1 1 1 1 1 H32 H 1 2.491 ? ? 1 ? ? ? ? ? BA ? bmse010351 2 29 ? 1 1 1 1 1 H31 H 1 2.85 ? ? 1 ? ? ? ? ? A1 ? bmse010351 2 30 ? 1 1 1 1 1 H33 H 1 2.922 ? ? 1 ? ? ? ? ? A2 ? bmse010351 2 31 ? 1 1 1 1 1 H53 H 1 3.602 ? ? 1 ? ? ? ? ? G ? bmse010351 2 32 ? 1 1 1 1 1 H49 H 1 3.602 ? ? 1 ? ? ? ? ? G ? bmse010351 2 33 ? 1 1 1 1 1 H50 H 1 3.734 ? ? 1 ? ? ? ? ? GOH ? bmse010351 2 34 ? 1 1 1 1 1 H44 H 1 3.770 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 2 35 ? 1 1 1 1 1 H48 H 1 3.770 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 2 36 ? 1 1 1 1 1 H45 H 1 3.770 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 2 37 ? 1 1 1 1 1 H55 H 1 3.770 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 2 38 ? 1 1 1 1 1 H36 H 1 3.770 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 2 39 ? 1 1 1 1 1 H35 H 1 3.770 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 2 40 ? 1 1 1 1 1 H34 H 1 3.806 ? ? 1 ? ? ? ? ? BOMe ? bmse010351 2 41 ? 1 1 1 1 1 H37 H 1 3.806 ? ? 1 ? ? ? ? ? BOMe ? bmse010351 2 42 ? 1 1 1 1 1 H38 H 1 3.806 ? ? 1 ? ? ? ? ? BOMe ? bmse010351 2 43 ? 1 1 1 1 1 H39 H 1 4.335 ? ? 1 ? ? ? ? ? B ? bmse010351 2 44 ? 1 1 1 1 1 H32 H 1 6.596 ? ? 1 ? ? ? ? ? A2 ? bmse010351 2 45 ? 1 1 1 1 1 H31 H 1 6.596 ? ? 1 ? ? ? ? ? A6 ? bmse010351 2 46 ? 1 1 1 1 1 H33 H 1 6.646 ? ? 1 ? ? ? ? ? B6 ? bmse010351 2 47 ? 1 1 1 1 1 H53 H 1 6.817 ? ? 1 ? ? ? ? ? B2 ? bmse010351 2 48 ? 1 1 1 1 1 H49 H 1 6.833 ? ? 1 ? ? ? ? ? B5 ? bmse010351 2 49 ? 1 1 1 1 1 H50 H 1 6.940 ? ? 1 ? ? ? ? ? ArOH ? bmse010351 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 bmse010351 _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 5 '1D 1H' 3 $sample_3 bmse010351 3 6 '1D 13C' 3 $sample_3 bmse010351 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 ? ? bmse010351 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 13.67 ? ? 1 ? ? ? ? ? BG ? bmse010351 3 2 ? 1 1 1 1 1 C5 C 13 24.22 ? ? 1 ? ? ? ? ? BB ? bmse010351 3 3 ? 1 1 1 1 1 C9 C 13 36.90 ? ? 1 ? ? ? ? ? AA ? bmse010351 3 4 ? 1 1 1 1 1 C6 C 13 36.90 ? ? 1 ? ? ? ? ? BA ? bmse010351 3 5 ? 1 1 1 1 1 C2 C 13 55.47 ? ? 1 ? ? ? ? ? BOMe ? bmse010351 3 6 ? 1 1 1 1 1 C3 C 13 55.82 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 3 7 ? 1 1 1 1 1 C4 C 13 55.82 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 3 8 ? 1 1 1 1 1 C13 C 13 61.84 ? ? 1 ? ? ? ? ? G ? bmse010351 3 9 ? 1 1 1 1 1 C16 C 13 80.56 ? ? 1 ? ? ? ? ? B ? bmse010351 3 10 ? 1 1 1 1 1 C11 C 13 106.83 ? ? 1 ? ? ? ? ? A2 ? bmse010351 3 11 ? 1 1 1 1 1 C12 C 13 106.83 ? ? 1 ? ? ? ? ? A6 ? bmse010351 3 12 ? 1 1 1 1 1 C10 C 13 112.74 ? ? 1 ? ? ? ? ? B2 ? bmse010351 3 13 ? 1 1 1 1 1 C8 C 13 115.44 ? ? 1 ? ? ? ? ? B5 ? bmse010351 3 14 ? 1 1 1 1 1 C7 C 13 120.11 ? ? 1 ? ? ? ? ? B6 ? bmse010351 3 15 ? 1 1 1 1 1 C15 C 13 128.24 ? ? 1 ? ? ? ? ? A1 ? bmse010351 3 16 ? 1 1 1 1 1 C21 C 13 133.78 ? ? 1 ? ? ? ? ? A4 ? bmse010351 3 17 ? 1 1 1 1 1 C14 C 13 135.09 ? ? 1 ? ? ? ? ? B1 ? bmse010351 3 18 ? 1 1 1 1 1 C17 C 13 145.41 ? ? 1 ? ? ? ? ? B4 ? bmse010351 3 19 ? 1 1 1 1 1 C19 C 13 147.64 ? ? 1 ? ? ? ? ? A3 ? bmse010351 3 20 ? 1 1 1 1 1 C20 C 13 147.64 ? ? 1 ? ? ? ? ? A5 ? bmse010351 3 21 ? 1 1 1 1 1 C18 C 13 149.53 ? ? 1 ? ? ? ? ? B3 ? bmse010351 3 22 ? 1 1 1 1 1 H36 H 1 0.86 ? ? 1 ? ? ? ? ? BG ? bmse010351 3 23 ? 1 1 1 1 1 H35 H 1 0.86 ? ? 1 ? ? ? ? ? BG ? bmse010351 3 24 ? 1 1 1 1 1 H34 H 1 0.86 ? ? 1 ? ? ? ? ? BG ? bmse010351 3 25 ? 1 1 1 1 1 H37 H 1 1.54 ? ? 1 ? ? ? ? ? BB ? bmse010351 3 26 ? 1 1 1 1 1 H38 H 1 1.54 ? ? 1 ? ? ? ? ? BB ? bmse010351 3 27 ? 1 1 1 1 1 H39 H 1 2.45 ? ? 1 ? ? ? ? ? BA ? bmse010351 3 28 ? 1 1 1 1 1 H32 H 1 2.45 ? ? 1 ? ? ? ? ? BA ? bmse010351 3 29 ? 1 1 1 1 1 H31 H 1 2.74 ? ? 1 ? ? ? ? ? A1 ? bmse010351 3 30 ? 1 1 1 1 1 H33 H 1 2.84 ? ? 1 ? ? ? ? ? A2 ? bmse010351 3 31 ? 1 1 1 1 1 H53 H 1 4.75 ? ? 1 ? ? ? ? ? GOH ? bmse010351 3 32 ? 1 1 1 1 1 H49 H 1 3.68 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 3 33 ? 1 1 1 1 1 H50 H 1 3.68 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 3 34 ? 1 1 1 1 1 H44 H 1 3.68 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 3 35 ? 1 1 1 1 1 H48 H 1 3.68 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 3 36 ? 1 1 1 1 1 H45 H 1 3.68 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 3 37 ? 1 1 1 1 1 H55 H 1 3.68 ? ? 1 ? ? ? ? ? AOMe ? bmse010351 3 38 ? 1 1 1 1 1 H36 H 1 3.71 ? ? 1 ? ? ? ? ? BOMe ? bmse010351 3 39 ? 1 1 1 1 1 H35 H 1 3.71 ? ? 1 ? ? ? ? ? BOMe ? bmse010351 3 40 ? 1 1 1 1 1 H34 H 1 3.71 ? ? 1 ? ? ? ? ? BOMe ? bmse010351 3 41 ? 1 1 1 1 1 H37 H 1 4.30 ? ? 1 ? ? ? ? ? B ? bmse010351 3 42 ? 1 1 1 1 1 H38 H 1 6.49 ? ? 1 ? ? ? ? ? A2 ? bmse010351 3 43 ? 1 1 1 1 1 H39 H 1 6.49 ? ? 1 ? ? ? ? ? A6 ? bmse010351 3 44 ? 1 1 1 1 1 H32 H 1 6.62 ? ? 1 ? ? ? ? ? B6 ? bmse010351 3 45 ? 1 1 1 1 1 H31 H 1 6.76 ? ? 1 ? ? ? ? ? B2 ? bmse010351 3 46 ? 1 1 1 1 1 H33 H 1 6.83 ? ? 1 ? ? ? ? ? B5 ? bmse010351 3 47 ? 1 1 1 1 1 H53 H 1 8.03 ? ? 1 ? ? ? ? ? ArOH ? bmse010351 3 stop_ save_