################################### # 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 bmse010426 _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 bmse010426 1 2 '1D 13C' 1 $sample_1 bmse010426 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 ? ? bmse010426 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 C2 C 13 20.64 ? ? 4 ? ? ? AcMe ? bmse010426 1 2 1 1 1 C3 C 13 20.70 ? ? 4 ? ? ? AcMe ? bmse010426 1 3 1 1 1 C4 C 13 21.00 ? ? 4 ? ? ? AcMe ? bmse010426 1 4 1 1 1 C5 C 13 21.34 ? ? 4 ? ? ? AcMe ? bmse010426 1 5 1 1 1 C1 C 13 22.23 ? ? 1 ? ? ? BB ? bmse010426 1 6 1 1 1 C6 C 13 55.99 ? ? 1 ? ? ? AOMe ? bmse010426 1 7 1 1 1 C7 C 13 56.02 ? ? 4 ? ? ? BOMe ? bmse010426 1 8 1 1 1 C8 C 13 56.02 ? ? 4 ? ? ? BOMe ? bmse010426 1 9 1 1 1 C14 C 13 63.48 ? ? 1 ? ? ? G ? bmse010426 1 10 1 1 1 C15 C 13 72.38 ? ? 1 ? ? ? BA ? bmse010426 1 11 1 1 1 C27 C 13 75.25 ? ? 1 ? ? ? A ? bmse010426 1 12 1 1 1 C26 C 13 80.59 ? ? 1 ? ? ? B ? bmse010426 1 13 1 1 1 C12 C 13 103.21 ? ? 3 ? ? ? B2 ? bmse010426 1 14 1 1 1 C13 C 13 103.21 ? ? 3 ? ? ? B6 ? bmse010426 1 15 1 1 1 C11 C 13 111.92 ? ? 1 ? ? ? A2 ? bmse010426 1 16 1 1 1 C9 C 13 119.65 ? ? 1 ? ? ? A6 ? bmse010426 1 17 1 1 1 C10 C 13 122.51 ? ? 1 ? ? ? A5 ? bmse010426 1 18 1 1 1 C20 C 13 135.96 ? ? 1 ? ? ? A1 ? bmse010426 1 19 1 1 1 C21 C 13 135.96 ? ? 1 ? ? ? B1 ? bmse010426 1 20 1 1 1 C28 C 13 137.54 ? ? 1 ? ? ? B4 ? bmse010426 1 21 1 1 1 C22 C 13 139.72 ? ? 1 ? ? ? A4 ? bmse010426 1 22 1 1 1 C23 C 13 150.91 ? ? 1 ? ? ? A3 ? bmse010426 1 23 1 1 1 C24 C 13 152.91 ? ? 3 ? ? ? B3 ? bmse010426 1 24 1 1 1 C25 C 13 152.91 ? ? 3 ? ? ? B5 ? bmse010426 1 25 1 1 1 C17 C 13 168.80 ? ? 1 ? ? ? A4AcC=O ? bmse010426 1 26 1 1 1 C16 C 13 169.71 ? ? 1 ? ? ? AcC=O ? bmse010426 1 27 1 1 1 C18 C 13 170.19 ? ? 1 ? ? ? AcC=O ? bmse010426 1 28 1 1 1 C19 C 13 170.54 ? ? 1 ? ? ? AcC=O ? bmse010426 1 29 1 1 1 H44 H 1 1.99 ? ? 4 ? ? ? AcMe ? bmse010426 1 30 1 1 1 H45 H 1 1.99 ? ? 4 ? ? ? AcMe ? bmse010426 1 31 1 1 1 H46 H 1 1.99 ? ? 4 ? ? ? AcMe ? bmse010426 1 32 1 1 1 H47 H 1 2.06 ? ? 4 ? ? ? AcMe ? bmse010426 1 33 1 1 1 H48 H 1 2.06 ? ? 4 ? ? ? AcMe ? bmse010426 1 34 1 1 1 H49 H 1 2.06 ? ? 4 ? ? ? AcMe ? bmse010426 1 35 1 1 1 H50 H 1 2.07 ? ? 4 ? ? ? AcMe ? bmse010426 1 36 1 1 1 H51 H 1 2.07 ? ? 4 ? ? ? AcMe ? bmse010426 1 37 1 1 1 H52 H 1 2.07 ? ? 4 ? ? ? AcMe ? bmse010426 1 38 1 1 1 H53 H 1 2.30 ? ? 4 ? ? ? AcMe ? bmse010426 1 39 1 1 1 H54 H 1 2.30 ? ? 4 ? ? ? AcMe ? bmse010426 1 40 1 1 1 H55 H 1 2.30 ? ? 4 ? ? ? AcMe ? bmse010426 1 41 1 1 1 H41 H 1 1.51 ? ? 2 ? ? ? BB ? bmse010426 1 42 1 1 1 H42 H 1 1.51 ? ? 2 ? ? ? BB ? bmse010426 1 43 1 1 1 H43 H 1 1.51 ? ? 2 ? ? ? BB ? bmse010426 1 44 1 1 1 H56 H 1 3.82 ? ? 2 ? ? ? AOMe ? bmse010426 1 45 1 1 1 H57 H 1 3.82 ? ? 2 ? ? ? AOMe ? bmse010426 1 46 1 1 1 H58 H 1 3.82 ? ? 2 ? ? ? AOMe ? bmse010426 1 47 1 1 1 H59 H 1 3.77 ? ? 4 ? ? ? BOMe ? bmse010426 1 48 1 1 1 H60 H 1 3.77 ? ? 4 ? ? ? BOMe ? bmse010426 1 49 1 1 1 H61 H 1 3.77 ? ? 4 ? ? ? BOMe ? bmse010426 1 50 1 1 1 H62 H 1 3.77 ? ? 4 ? ? ? BOMe ? bmse010426 1 51 1 1 1 H63 H 1 3.77 ? ? 4 ? ? ? BOMe ? bmse010426 1 52 1 1 1 H64 H 1 3.77 ? ? 4 ? ? ? BOMe ? bmse010426 1 53 1 1 1 H70 H 1 3.95 ? ? 4 ? ? ? G1 ? bmse010426 1 54 1 1 1 H71 H 1 4.34 ? ? 4 ? ? ? G2 ? bmse010426 1 55 1 1 1 H73 H 1 4.54 ? ? 1 ? ? ? B ? bmse010426 1 56 1 1 1 H72 H 1 5.79 ? ? 1 ? ? ? BA ? bmse010426 1 57 1 1 1 H74 H 1 6.15 ? ? 1 ? ? ? A ? bmse010426 1 58 1 1 1 H68 H 1 6.54 ? ? 3 ? ? ? B2 ? bmse010426 1 59 1 1 1 H69 H 1 6.54 ? ? 3 ? ? ? B6 ? bmse010426 1 60 1 1 1 H67 H 1 7.08 ? ? 1 ? ? ? A2 ? bmse010426 1 61 1 1 1 H66 H 1 6.99 ? ? 1 ? ? ? A5 ? bmse010426 1 62 1 1 1 H65 H 1 6.99 ? ? 1 ? ? ? A6 ? bmse010426 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 bmse010426 1 1 2 bmse010426 1 1 3 bmse010426 1 1 4 bmse010426 1 2 7 bmse010426 1 2 8 bmse010426 1 3 13 bmse010426 1 3 14 bmse010426 1 4 23 bmse010426 1 4 24 bmse010426 1 5 29 bmse010426 1 5 30 bmse010426 1 5 31 bmse010426 1 5 32 bmse010426 1 5 33 bmse010426 1 5 34 bmse010426 1 5 35 bmse010426 1 5 36 bmse010426 1 5 37 bmse010426 1 5 38 bmse010426 1 5 39 bmse010426 1 5 40 bmse010426 1 6 41 bmse010426 1 6 42 bmse010426 1 7 43 bmse010426 1 7 44 bmse010426 1 8 44 bmse010426 1 8 45 bmse010426 1 9 46 bmse010426 1 9 47 bmse010426 1 9 48 bmse010426 1 9 49 bmse010426 1 9 50 bmse010426 1 9 51 bmse010426 1 9 52 bmse010426 1 9 53 bmse010426 1 10 57 bmse010426 1 10 58 bmse010426 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 bmse010426 _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 bmse010426 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 ? ? bmse010426 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 C2 C 13 20.45 ? ? 4 ? ? ? AcMe ? bmse010426 2 2 1 1 1 C3 C 13 20.58 ? ? 4 ? ? ? AcMe ? bmse010426 2 3 1 1 1 C4 C 13 20.92 ? ? 4 ? ? ? AcMe ? bmse010426 2 4 1 1 1 C5 C 13 21.14 ? ? 4 ? ? ? AcMe ? bmse010426 2 5 1 1 1 C1 C 13 22.57 ? ? 1 ? ? ? BB ? bmse010426 2 6 1 1 1 C6 C 13 56.28 ? ? 1 ? ? ? AOMe ? bmse010426 2 7 1 1 1 C7 C 13 56.39 ? ? 4 ? ? ? BOMe ? bmse010426 2 8 1 1 1 C8 C 13 56.39 ? ? 4 ? ? ? BOMe ? bmse010426 2 9 1 1 1 C14 C 13 64.17 ? ? 1 ? ? ? G ? bmse010426 2 10 1 1 1 C15 C 13 72.71 ? ? 1 ? ? ? BA ? bmse010426 2 11 1 1 1 C27 C 13 76.25 ? ? 1 ? ? ? A ? bmse010426 2 12 1 1 1 C26 C 13 81.38 ? ? 1 ? ? ? B ? bmse010426 2 13 1 1 1 C12 C 13 104.01 ? ? 3 ? ? ? B2 ? bmse010426 2 14 1 1 1 C13 C 13 104.01 ? ? 3 ? ? ? B6 ? bmse010426 2 15 1 1 1 C11 C 13 112.64 ? ? 1 ? ? ? A2 ? bmse010426 2 16 1 1 1 C9 C 13 120.24 ? ? 1 ? ? ? A6 ? bmse010426 2 17 1 1 1 C10 C 13 123.34 ? ? 1 ? ? ? A5 ? bmse010426 2 18 1 1 1 C20 C 13 136.92 ? ? 1 ? ? ? A1 ? bmse010426 2 19 1 1 1 C21 C 13 137.14 ? ? 1 ? ? ? B1 ? bmse010426 2 20 1 1 1 C28 C 13 138.78 ? ? 1 ? ? ? B4 ? bmse010426 2 21 1 1 1 C22 C 13 140.71 ? ? 1 ? ? ? A4 ? bmse010426 2 22 1 1 1 C23 C 13 152.02 ? ? 1 ? ? ? A3 ? bmse010426 2 23 1 1 1 C24 C 13 153.79 ? ? 3 ? ? ? B3 ? bmse010426 2 24 1 1 1 C25 C 13 153.79 ? ? 3 ? ? ? B5 ? bmse010426 2 25 1 1 1 C17 C 13 168.86 ? ? 1 ? ? ? A4AcC=O ? bmse010426 2 26 1 1 1 C16 C 13 169.85 ? ? 1 ? ? ? AcC=O ? bmse010426 2 27 1 1 1 C18 C 13 170.16 ? ? 1 ? ? ? AcC=O ? bmse010426 2 28 1 1 1 C19 C 13 170.57 ? ? 1 ? ? ? AcC=O ? bmse010426 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 bmse010426 1 1 2 bmse010426 1 1 3 bmse010426 1 1 4 bmse010426 1 2 7 bmse010426 1 2 8 bmse010426 1 3 13 bmse010426 1 3 14 bmse010426 1 4 23 bmse010426 1 4 24 bmse010426 1 5 29 bmse010426 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_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 bmse010426 _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 bmse010426 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 ? ? bmse010426 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 C2 C 13 20.30 ? ? 4 ? ? ? AcMe ? bmse010426 3 2 1 1 1 C3 C 13 20.60 ? ? 4 ? ? ? AcMe ? bmse010426 3 3 1 1 1 C4 C 13 20.95 ? ? 4 ? ? ? AcMe ? bmse010426 3 4 1 1 1 C5 C 13 22.01 ? ? 4 ? ? ? AcMe ? bmse010426 3 5 1 1 1 C1 C 13 22.06 ? ? 1 ? ? ? BB ? bmse010426 3 6 1 1 1 C6 C 13 55.78 ? ? 1 ? ? ? AOMe ? bmse010426 3 7 1 1 1 C7 C 13 55.78 ? ? 4 ? ? ? BOMe ? bmse010426 3 8 1 1 1 C8 C 13 55.78 ? ? 4 ? ? ? BOMe ? bmse010426 3 9 1 1 1 C14 C 13 63.14 ? ? 1 ? ? ? G ? bmse010426 3 10 1 1 1 C15 C 13 71.70 ? ? 1 ? ? ? BA ? bmse010426 3 11 1 1 1 C27 C 13 75.28 ? ? 1 ? ? ? A ? bmse010426 3 12 1 1 1 C26 C 13 80.11 ? ? 1 ? ? ? B ? bmse010426 3 13 1 1 1 C12 C 13 102.88 ? ? 3 ? ? ? B2 ? bmse010426 3 14 1 1 1 C13 C 13 102.88 ? ? 3 ? ? ? B6 ? bmse010426 3 15 1 1 1 C11 C 13 111.53 ? ? 1 ? ? ? A2 ? bmse010426 3 16 1 1 1 C9 C 13 119.25 ? ? 1 ? ? ? A6 ? bmse010426 3 17 1 1 1 C10 C 13 122.53 ? ? 1 ? ? ? A5 ? bmse010426 3 18 1 1 1 C20 C 13 135.25 ? ? 1 ? ? ? A1 ? bmse010426 3 19 1 1 1 C21 C 13 135.84 ? ? 1 ? ? ? B1 ? bmse010426 3 20 1 1 1 C28 C 13 137.44 ? ? 1 ? ? ? B4 ? bmse010426 3 21 1 1 1 C22 C 13 139.08 ? ? 1 ? ? ? A4 ? bmse010426 3 22 1 1 1 C23 C 13 150.58 ? ? 1 ? ? ? A3 ? bmse010426 3 23 1 1 1 C24 C 13 152.30 ? ? 3 ? ? ? B3 ? bmse010426 3 24 1 1 1 C25 C 13 152.30 ? ? 3 ? ? ? B5 ? bmse010426 3 25 1 1 1 C17 C 13 168.37 ? ? 1 ? ? ? A4AcC=O ? bmse010426 3 26 1 1 1 C16 C 13 169.25 ? ? 1 ? ? ? AcC=O ? bmse010426 3 27 1 1 1 C18 C 13 169.56 ? ? 1 ? ? ? AcC=O ? bmse010426 3 28 1 1 1 C19 C 13 169.89 ? ? 1 ? ? ? AcC=O ? bmse010426 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 bmse010426 1 1 2 bmse010426 1 1 3 bmse010426 1 1 4 bmse010426 1 2 7 bmse010426 1 2 8 bmse010426 1 3 13 bmse010426 1 3 14 bmse010426 1 4 23 bmse010426 1 4 24 bmse010426 1 5 29 bmse010426 1 stop_ save_