################################### # 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 bmse010427 _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 bmse010427 1 2 '1D 13C' 1 $sample_1 bmse010427 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 ? ? bmse010427 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 ? bmse010427 1 2 1 1 1 C3 C 13 20.68 ? ? 4 ? ? ? AcMe ? bmse010427 1 3 1 1 1 C4 C 13 21.01 ? ? 4 ? ? ? AcMe ? bmse010427 1 4 1 1 1 C5 C 13 21.35 ? ? 4 ? ? ? AcMe ? bmse010427 1 5 1 1 1 C1 C 13 22.09 ? ? 1 ? ? ? BB ? bmse010427 1 6 1 1 1 C6 C 13 55.92 ? ? 4 ? ? ? OMe ? bmse010427 1 7 1 1 1 C7 C 13 55.97 ? ? 4 ? ? ? OMe ? bmse010427 1 8 1 1 1 C14 C 13 62.99 ? ? 1 ? ? ? G ? bmse010427 1 9 1 1 1 C15 C 13 72.06 ? ? 1 ? ? ? BA ? bmse010427 1 10 1 1 1 C27 C 13 74.41 ? ? 1 ? ? ? A ? bmse010427 1 11 1 1 1 C26 C 13 80.14 ? ? 1 ? ? ? B ? bmse010427 1 12 1 1 1 C12 C 13 110.74 ? ? 1 ? ? ? B2 ? bmse010427 1 13 1 1 1 C13 C 13 111.74 ? ? 1 ? ? ? A2 ? bmse010427 1 14 1 1 1 C10 C 13 118.35 ? ? 1 ? ? ? B5 ? bmse010427 1 15 1 1 1 C8 C 13 118.67 ? ? 1 ? ? ? B6 ? bmse010427 1 16 1 1 1 C9 C 13 119.57 ? ? 1 ? ? ? A6 ? bmse010427 1 17 1 1 1 C11 C 13 122.80 ? ? 1 ? ? ? A5 ? bmse010427 1 18 1 1 1 C13 C 13 135.24 ? ? 1 ? ? ? A1 ? bmse010427 1 19 1 1 1 C20 C 13 136.76 ? ? 1 ? ? ? B1 ? bmse010427 1 20 1 1 1 C22 C 13 139.94 ? ? 1 ? ? ? A4 ? bmse010427 1 21 1 1 1 C23 C 13 147.53 ? ? 1 ? ? ? B4 ? bmse010427 1 22 1 1 1 C24 C 13 150.65 ? ? 1 ? ? ? B3 ? bmse010427 1 23 1 1 1 C25 C 13 151.12 ? ? 1 ? ? ? A3 ? bmse010427 1 24 1 1 1 C19 C 13 168.74 ? ? 1 ? ? ? A4AcC=O ? bmse010427 1 25 1 1 1 C16 C 13 169.66 ? ? 4 ? ? ? AcC=O ? bmse010427 1 26 1 1 1 C17 C 13 170.25 ? ? 4 ? ? ? AcC=O ? bmse010427 1 27 1 1 1 C18 C 13 170.53 ? ? 4 ? ? ? AcC=O ? bmse010427 1 28 1 1 1 H40 H 1 1.51 ? ? 1 ? ? ? BB ? bmse010427 1 29 1 1 1 H41 H 1 1.51 ? ? 1 ? ? ? BB ? bmse010427 1 30 1 1 1 H39 H 1 1.51 ? ? 1 ? ? ? BB ? bmse010427 1 31 1 1 1 H44 H 1 1.99 ? ? 4 ? ? ? AcMe ? bmse010427 1 32 1 1 1 H42 H 1 1.99 ? ? 4 ? ? ? AcMe ? bmse010427 1 33 1 1 1 H43 H 1 1.99 ? ? 4 ? ? ? AcMe ? bmse010427 1 34 1 1 1 H46 H 1 2.06 ? ? 4 ? ? ? AcMe ? bmse010427 1 35 1 1 1 H47 H 1 2.06 ? ? 4 ? ? ? AcMe ? bmse010427 1 36 1 1 1 H45 H 1 2.06 ? ? 4 ? ? ? AcMe ? bmse010427 1 37 1 1 1 H49 H 1 2.065 ? ? 4 ? ? ? AcMe ? bmse010427 1 38 1 1 1 H48 H 1 2.065 ? ? 4 ? ? ? AcMe ? bmse010427 1 39 1 1 1 H50 H 1 2.065 ? ? 4 ? ? ? AcMe ? bmse010427 1 40 1 1 1 H53 H 1 2.30 ? ? 4 ? ? ? AcMe ? bmse010427 1 41 1 1 1 H52 H 1 2.30 ? ? 4 ? ? ? AcMe ? bmse010427 1 42 1 1 1 H51 H 1 2.30 ? ? 4 ? ? ? AcMe ? bmse010427 1 43 1 1 1 H55 H 1 3.82 ? ? 4 ? ? ? OMe ? bmse010427 1 44 1 1 1 H54 H 1 3.82 ? ? 4 ? ? ? OMe ? bmse010427 1 45 1 1 1 H56 H 1 3.82 ? ? 4 ? ? ? OMe ? bmse010427 1 46 1 1 1 H57 H 1 3.83 ? ? 4 ? ? ? OMe ? bmse010427 1 47 1 1 1 H58 H 1 3.83 ? ? 4 ? ? ? OMe ? bmse010427 1 48 1 1 1 H59 H 1 3.83 ? ? 4 ? ? ? OMe ? bmse010427 1 49 1 1 1 H66 H 1 4.04 ? ? 1 ? ? ? G1 ? bmse010427 1 50 1 1 1 H67 H 1 4.30 ? ? 1 ? ? ? G2 ? bmse010427 1 51 1 1 1 H69 H 1 4.61 ? ? 1 ? ? ? B ? bmse010427 1 52 1 1 1 H68 H 1 5.82 ? ? 1 ? ? ? BA ? bmse010427 1 53 1 1 1 H70 H 1 6.11 ? ? 1 ? ? ? A ? bmse010427 1 54 1 1 1 C14 C 13 63.0 ? ? 1 ? ? ? G ? bmse010427 1 55 1 1 1 C27 C 13 73.7 ? ? 1 ? ? ? A ? bmse010427 1 56 1 1 1 C26 C 13 80.1 ? ? 1 ? ? ? B ? bmse010427 1 57 1 1 1 C23 C 13 146.7 ? ? 1 ? ? ? B4 ? bmse010427 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 bmse010427 1 1 2 bmse010427 1 1 3 bmse010427 1 1 4 bmse010427 1 2 6 bmse010427 1 2 7 bmse010427 1 3 25 bmse010427 1 3 26 bmse010427 1 3 27 bmse010427 1 4 31 bmse010427 1 4 32 bmse010427 1 4 33 bmse010427 1 4 34 bmse010427 1 4 35 bmse010427 1 4 36 bmse010427 1 4 37 bmse010427 1 4 38 bmse010427 1 4 39 bmse010427 1 4 40 bmse010427 1 4 41 bmse010427 1 4 42 bmse010427 1 5 43 bmse010427 1 5 44 bmse010427 1 5 45 bmse010427 1 5 46 bmse010427 1 5 47 bmse010427 1 5 48 bmse010427 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 bmse010427 _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 bmse010427 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 ? ? bmse010427 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 ? bmse010427 2 2 1 1 1 C3 C 13 20.58 ? ? 4 ? ? ? AcMe ? bmse010427 2 3 1 1 1 C4 C 13 20.91 ? ? 4 ? ? ? AcMe ? bmse010427 2 4 1 1 1 C5 C 13 21.15 ? ? 4 ? ? ? AcMe ? bmse010427 2 5 1 1 1 C1 C 13 22.45 ? ? 1 ? ? ? BB ? bmse010427 2 6 1 1 1 C6 C 13 56.29 ? ? 4 ? ? ? OMe ? bmse010427 2 7 1 1 1 C7 C 13 56.29 ? ? 4 ? ? ? OMe ? bmse010427 2 8 1 1 1 C14 C 13 63.55 ? ? 1 ? ? ? G ? bmse010427 2 9 1 1 1 C15 C 13 72.39 ? ? 1 ? ? ? BA ? bmse010427 2 10 1 1 1 C27 C 13 75.34 ? ? 1 ? ? ? A ? bmse010427 2 11 1 1 1 C26 C 13 80.68 ? ? 1 ? ? ? B ? bmse010427 2 12 1 1 1 C12 C 13 111.76 ? ? 1 ? ? ? B2 ? bmse010427 2 13 1 1 1 C13 C 13 112.64 ? ? 1 ? ? ? A2 ? bmse010427 2 14 1 1 1 C10 C 13 118.85 ? ? 1 ? ? ? B5 ? bmse010427 2 15 1 1 1 C8 C 13 119.19 ? ? 1 ? ? ? B6 ? bmse010427 2 16 1 1 1 C9 C 13 120.28 ? ? 1 ? ? ? A6 ? bmse010427 2 17 1 1 1 C11 C 13 123.51 ? ? 1 ? ? ? A5 ? bmse010427 2 18 1 1 1 C13 C 13 136.60 ? ? 1 ? ? ? A1 ? bmse010427 2 19 1 1 1 C20 C 13 137.78 ? ? 1 ? ? ? B1 ? bmse010427 2 20 1 1 1 C22 C 13 140.88 ? ? 1 ? ? ? A4 ? bmse010427 2 21 1 1 1 C23 C 13 148.48 ? ? 1 ? ? ? B4 ? bmse010427 2 22 1 1 1 C24 C 13 151.57 ? ? 1 ? ? ? B3 ? bmse010427 2 23 1 1 1 C25 C 13 152.18 ? ? 1 ? ? ? A3 ? bmse010427 2 24 1 1 1 C19 C 13 168.82 ? ? 1 ? ? ? A4AcC=O ? bmse010427 2 25 1 1 1 C16 C 13 169.94 ? ? 4 ? ? ? AcC=O ? bmse010427 2 26 1 1 1 C17 C 13 170.16 ? ? 4 ? ? ? AcC=O ? bmse010427 2 27 1 1 1 C18 C 13 170.62 ? ? 4 ? ? ? AcC=O ? bmse010427 2 28 1 1 1 C14 C 13 62.5 ? ? 1 ? ? ? G ? bmse010427 2 29 1 1 1 C27 C 13 74.5 ? ? 1 ? ? ? A ? bmse010427 2 30 1 1 1 C26 C 13 80.2 ? ? 1 ? ? ? B ? bmse010427 2 31 1 1 1 C23 C 13 147.7 ? ? 1 ? ? ? B4 ? bmse010427 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 bmse010427 2 1 2 bmse010427 2 1 3 bmse010427 2 1 4 bmse010427 2 2 6 bmse010427 2 2 7 bmse010427 2 3 25 bmse010427 2 3 26 bmse010427 2 3 27 bmse010427 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 bmse010427 _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 bmse010427 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 ? ? bmse010427 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 20.28 ? ? 4 ? ? ? AcMe ? bmse010427 3 2 1 1 1 C3 C 13 20.35 ? ? 4 ? ? ? AcMe ? bmse010427 3 3 1 1 1 C4 C 13 20.62 ? ? 4 ? ? ? AcMe ? bmse010427 3 4 1 1 1 C5 C 13 20.94 ? ? 4 ? ? ? AcMe ? bmse010427 3 5 1 1 1 C1 C 13 21.89 ? ? 1 ? ? ? BB ? bmse010427 3 6 1 1 1 C6 C 13 55.66 ? ? 4 ? ? ? OMe ? bmse010427 3 7 1 1 1 C7 C 13 55.78 ? ? 4 ? ? ? OMe ? bmse010427 3 8 1 1 1 C14 C 13 62.43 ? ? 1 ? ? ? G ? bmse010427 3 9 1 1 1 C15 C 13 71.37 ? ? 1 ? ? ? BA ? bmse010427 3 10 1 1 1 C27 C 13 74.26 ? ? 1 ? ? ? A ? bmse010427 3 11 1 1 1 C26 C 13 79.10 ? ? 1 ? ? ? B ? bmse010427 3 12 1 1 1 C12 C 13 110.64 ? ? 1 ? ? ? B2 ? bmse010427 3 13 1 1 1 C13 C 13 111.62 ? ? 1 ? ? ? A2 ? bmse010427 3 14 1 1 1 C10 C 13 117.18 ? ? 1 ? ? ? B5 ? bmse010427 3 15 1 1 1 C8 C 13 118.09 ? ? 1 ? ? ? B6 ? bmse010427 3 16 1 1 1 C9 C 13 119.38 ? ? 1 ? ? ? A6 ? bmse010427 3 17 1 1 1 C11 C 13 122.63 ? ? 1 ? ? ? A5 ? bmse010427 3 18 1 1 1 C13 C 13 135.36 ? ? 1 ? ? ? A1 ? bmse010427 3 19 1 1 1 C20 C 13 136.11 ? ? 1 ? ? ? B1 ? bmse010427 3 20 1 1 1 C22 C 13 139.21 ? ? 1 ? ? ? A4 ? bmse010427 3 21 1 1 1 C23 C 13 147.00 ? ? 1 ? ? ? B4 ? bmse010427 3 22 1 1 1 C24 C 13 149.92 ? ? 1 ? ? ? B3 ? bmse010427 3 23 1 1 1 C25 C 13 150.68 ? ? 1 ? ? ? A3 ? bmse010427 3 24 1 1 1 C19 C 13 168.32 ? ? 1 ? ? ? A4AcC=O ? bmse010427 3 25 1 1 1 C16 C 13 169.31 ? ? 4 ? ? ? AcC=O ? bmse010427 3 26 1 1 1 C17 C 13 169.53 ? ? 4 ? ? ? AcC=O ? bmse010427 3 27 1 1 1 C18 C 13 169.91 ? ? 4 ? ? ? AcC=O ? bmse010427 3 28 1 1 1 C14 C 13 61.8 ? ? 1 ? ? ? G ? bmse010427 2 29 1 1 1 C27 C 13 73.1 ? ? 1 ? ? ? A ? bmse010427 2 30 1 1 1 C26 C 13 78.3 ? ? 1 ? ? ? B ? bmse010427 2 31 1 1 1 C23 C 13 146.1 ? ? 1 ? ? ? B4 ? bmse010427 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 bmse010427 3 1 2 bmse010427 3 1 3 bmse010427 3 1 4 bmse010427 3 2 6 bmse010427 3 2 7 bmse010427 3 3 25 bmse010427 3 3 26 bmse010427 3 3 27 bmse010427 3 stop_ save_