################################### # 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 bmse010120 _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 13C' 1 $sample_1 bmse010120 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 ? ? bmse010120 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 20.53 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 1 2 ? 1 1 1 1 1 C2 C 13 20.53 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 1 3 ? 1 1 1 1 1 C3 C 13 20.85 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 1 4 ? 1 1 1 1 1 C4 C 13 20.85 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 1 5 ? 1 1 1 1 1 C5 C 13 21.15 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 1 6 ? 1 1 1 1 1 C6 C 13 21.15 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 1 7 ? 1 1 1 1 1 C7 C 13 56.12 ? ? 4 ? ? ? ? ? OMe ? bmse010120 1 8 ? 1 1 1 1 1 C8 C 13 56.12 ? ? 4 ? ? ? ? ? OMe ? bmse010120 1 9 ? 1 1 1 1 1 C9 C 13 56.26 ? ? 4 ? ? ? ? ? OMe ? bmse010120 1 10 ? 1 1 1 1 1 C10 C 13 56.26 ? ? 4 ? ? ? ? ? OMe ? bmse010120 1 11 ? 1 1 1 1 1 C11 C 13 56.26 ? ? 4 ? ? ? ? ? OMe ? bmse010120 1 12 ? 1 1 1 1 1 C12 C 13 56.26 ? ? 4 ? ? ? ? ? OMe ? bmse010120 1 13 ? 1 1 1 1 1 C23 C 13 62.88 ? ? 1 ? ? ? ? ? G ? bmse010120 1 14 ? 1 1 1 1 1 C22 C 13 62.88 ? ? 1 ? ? ? ? ? BG ? bmse010120 1 15 ? 1 1 1 1 1 C15 C 13 65.00 ? ? 1 ? ? ? ? ? CG ? bmse010120 1 16 ? 1 1 1 1 1 C41 C 13 74.35 ? ? 1 ? ? ? ? ? A ? bmse010120 1 17 ? 1 1 1 1 1 C42 C 13 74.50 ? ? 1 ? ? ? ? ? BA ? bmse010120 1 18 ? 1 1 1 1 1 C40 C 13 80.89 ? ? 1 ? ? ? ? ? B ? bmse010120 1 19 ? 1 1 1 1 1 C39 C 13 80.89 ? ? 1 ? ? ? ? ? BB ? bmse010120 1 20 ? 1 1 1 1 1 C18 C 13 103.81 ? ? 1 ? ? ? ? ? A2 ? bmse010120 1 21 ? 1 1 1 1 1 C19 C 13 103.81 ? ? 1 ? ? ? ? ? A6 ? bmse010120 1 22 ? 1 1 1 1 1 C20 C 13 104.10 ? ? 1 ? ? ? ? ? B2 ? bmse010120 1 23 ? 1 1 1 1 1 C21 C 13 104.10 ? ? 1 ? ? ? ? ? B6 ? bmse010120 1 24 ? 1 1 1 1 1 C16 C 13 104.33 ? ? 1 ? ? ? ? ? C2 ? bmse010120 1 25 ? 1 1 1 1 1 C17 C 13 104.33 ? ? 1 ? ? ? ? ? C6 ? bmse010120 1 26 ? 1 1 1 1 1 C13 C 13 123.04 ? ? 1 ? ? ? ? ? CB ? bmse010120 1 27 ? 1 1 1 1 1 C43 C 13 128.54 ? ? 1 ? ? ? ? ? A4 ? bmse010120 1 28 ? 1 1 1 1 1 C30 C 13 132.45 ? ? 1 ? ? ? ? ? C1 ? bmse010120 1 29 ? 1 1 1 1 1 C32 C 13 133.24 ? ? 1 ? ? ? ? ? B1 ? bmse010120 1 30 ? 1 1 1 1 1 C14 C 13 134.12 ? ? 1 ? ? ? ? ? CA ? bmse010120 1 31 ? 1 1 1 1 1 C44 C 13 135.40 ? ? 1 ? ? ? ? ? C4 ? bmse010120 1 32 ? 1 1 1 1 1 C31 C 13 135.63 ? ? 1 ? ? ? ? ? A1 ? bmse010120 1 33 ? 1 1 1 1 1 C45 C 13 135.81 ? ? 1 ? ? ? ? ? B4 ? bmse010120 1 34 ? 1 1 1 1 1 C35 C 13 151.96 ? ? 1 ? ? ? ? ? A3 ? bmse010120 1 35 ? 1 1 1 1 1 C36 C 13 151.96 ? ? 1 ? ? ? ? ? A5 ? bmse010120 1 36 ? 1 1 1 1 1 C37 C 13 153.08 ? ? 1 ? ? ? ? ? B3 ? bmse010120 1 37 ? 1 1 1 1 1 C38 C 13 153.08 ? ? 1 ? ? ? ? ? B5 ? bmse010120 1 38 ? 1 1 1 1 1 C33 C 13 153.29 ? ? 1 ? ? ? ? ? C3 ? bmse010120 1 39 ? 1 1 1 1 1 C34 C 13 153.29 ? ? 1 ? ? ? ? ? C5 ? bmse010120 1 40 ? 1 1 1 1 1 C29 C 13 168.68 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010120 1 41 ? 1 1 1 1 1 C24 C 13 169.52 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 1 42 ? 1 1 1 1 1 C25 C 13 169.66 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 1 43 ? 1 1 1 1 1 C26 C 13 170.79 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 1 44 ? 1 1 1 1 1 C27 C 13 170.94 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 1 45 ? 1 1 1 1 1 C28 C 13 170.94 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 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 bmse010120 1 1 2 bmse010120 1 1 3 bmse010120 1 1 4 bmse010120 1 1 5 bmse010120 1 1 6 bmse010120 1 2 7 bmse010120 1 2 8 bmse010120 1 2 9 bmse010120 1 2 10 bmse010120 1 2 11 bmse010120 1 2 12 bmse010120 1 3 41 bmse010120 1 3 42 bmse010120 1 3 43 bmse010120 1 3 44 bmse010120 1 3 45 bmse010120 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 bmse010120 _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 2 '1D 1H' 2 $sample_2 bmse010120 2 3 '1D 13C' 2 $sample_2 bmse010120 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 ? ? bmse010120 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 20.26 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 2 2 ? 1 1 1 1 1 C2 C 13 20.26 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 2 3 ? 1 1 1 1 1 C3 C 13 20.67 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 2 4 ? 1 1 1 1 1 C4 C 13 20.80 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 2 5 ? 1 1 1 1 1 C5 C 13 20.95 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 2 6 ? 1 1 1 1 1 C6 C 13 20.95 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 2 7 ? 1 1 1 1 1 C7 C 13 56.46 ? ? 1 ? ? ? ? ? OMe ? bmse010120 2 8 ? 1 1 1 1 1 C8 C 13 56.46 ? ? 1 ? ? ? ? ? OMe ? bmse010120 2 9 ? 1 1 1 1 1 C9 C 13 56.46 ? ? 1 ? ? ? ? ? OMe ? bmse010120 2 10 ? 1 1 1 1 1 C10 C 13 56.46 ? ? 1 ? ? ? ? ? OMe ? bmse010120 2 11 ? 1 1 1 1 1 C11 C 13 56.46 ? ? 1 ? ? ? ? ? OMe ? bmse010120 2 12 ? 1 1 1 1 1 C12 C 13 56.46 ? ? 1 ? ? ? ? ? OMe ? bmse010120 2 13 ? 1 1 1 1 1 C23 C 13 63.44 ? ? 1 ? ? ? ? ? G ? bmse010120 2 14 ? 1 1 1 1 1 C22 C 13 63.44 ? ? 1 ? ? ? ? ? BG ? bmse010120 2 15 ? 1 1 1 1 1 C15 C 13 65.26 ? ? 1 ? ? ? ? ? CG ? bmse010120 2 16 ? 1 1 1 1 1 C41 C 13 75.43 ? ? 1 ? ? ? ? ? A ? bmse010120 2 17 ? 1 1 1 1 1 C42 C 13 75.43 ? ? 1 ? ? ? ? ? BA ? bmse010120 2 18 ? 1 1 1 1 1 C40 C 13 81.42 ? ? 1 ? ? ? ? ? B ? bmse010120 2 19 ? 1 1 1 1 1 C39 C 13 81.56 ? ? 1 ? ? ? ? ? BB ? bmse010120 2 20 ? 1 1 1 1 1 C18 C 13 104.67 ? ? 1 ? ? ? ? ? A2 ? bmse010120 2 21 ? 1 1 1 1 1 C19 C 13 104.67 ? ? 1 ? ? ? ? ? A6 ? bmse010120 2 22 ? 1 1 1 1 1 C20 C 13 104.67 ? ? 1 ? ? ? ? ? B2 ? bmse010120 2 23 ? 1 1 1 1 1 C21 C 13 104.67 ? ? 1 ? ? ? ? ? B6 ? bmse010120 2 24 ? 1 1 1 1 1 C16 C 13 104.96 ? ? 1 ? ? ? ? ? C2 ? bmse010120 2 25 ? 1 1 1 1 1 C17 C 13 104.96 ? ? 1 ? ? ? ? ? C6 ? bmse010120 2 26 ? 1 1 1 1 1 C13 C 13 124.09 ? ? 1 ? ? ? ? ? CB ? bmse010120 2 27 ? 1 1 1 1 1 C43 C 13 129.36 ? ? 1 ? ? ? ? ? A4 ? bmse010120 2 28 ? 1 1 1 1 1 C30 C 13 133.25 ? ? 1 ? ? ? ? ? C1 ? bmse010120 2 29 ? 1 1 1 1 1 C32 C 13 134.06 ? ? 1 ? ? ? ? ? B1 ? bmse010120 2 30 ? 1 1 1 1 1 C14 C 13 134.38 ? ? 1 ? ? ? ? ? CA ? bmse010120 2 31 ? 1 1 1 1 1 C44 C 13 136.54 ? ? 1 ? ? ? ? ? C4 ? bmse010120 2 32 ? 1 1 1 1 1 C31 C 13 136.60 ? ? 1 ? ? ? ? ? A1 ? bmse010120 2 33 ? 1 1 1 1 1 C45 C 13 136.64 ? ? 1 ? ? ? ? ? B4 ? bmse010120 2 34 ? 1 1 1 1 1 C35 C 13 153.01 ? ? 1 ? ? ? ? ? A3 ? bmse010120 2 35 ? 1 1 1 1 1 C36 C 13 153.01 ? ? 1 ? ? ? ? ? A5 ? bmse010120 2 36 ? 1 1 1 1 1 C37 C 13 153.88 ? ? 1 ? ? ? ? ? B3 ? bmse010120 2 37 ? 1 1 1 1 1 C38 C 13 153.88 ? ? 1 ? ? ? ? ? B5 ? bmse010120 2 38 ? 1 1 1 1 1 C33 C 13 154.16 ? ? 1 ? ? ? ? ? C3 ? bmse010120 2 39 ? 1 1 1 1 1 C34 C 13 154.16 ? ? 1 ? ? ? ? ? C5 ? bmse010120 2 40 ? 1 1 1 1 1 C29 C 13 168.50 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010120 2 41 ? 1 1 1 1 1 C24 C 13 169.95 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 2 42 ? 1 1 1 1 1 C25 C 13 169.95 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 2 43 ? 1 1 1 1 1 C26 C 13 170.67 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 2 44 ? 1 1 1 1 1 C27 C 13 170.67 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 2 45 ? 1 1 1 1 1 C28 C 13 170.67 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 2 46 ? 1 1 1 1 1 H112 H 1 4.14 ? ? 4 ? ? ? ? ? AG2 ? bmse010120 2 47 ? 1 1 1 1 1 H114 H 1 4.14 ? ? 4 ? ? ? ? ? BG2 ? bmse010120 2 48 ? 1 1 1 1 1 H113 H 1 4.40 ? ? 4 ? ? ? ? ? AG1 ? bmse010120 2 49 ? 1 1 1 1 1 H115 H 1 4.40 ? ? 4 ? ? ? ? ? BG1 ? bmse010120 2 50 ? 1 1 1 1 1 H104 H 1 4.70 ? ? 1 ? ? ? ? ? CG ? bmse010120 2 51 ? 1 1 1 1 1 H105 H 1 4.70 ? ? 1 ? ? ? ? ? CG ? bmse010120 2 52 ? 1 1 1 1 1 H118 H 1 6.06 ? ? 4 ? ? ? ? ? AA ? bmse010120 2 53 ? 1 1 1 1 1 H119 H 1 6.03 ? ? 4 ? ? ? ? ? BA ? bmse010120 2 54 ? 1 1 1 1 1 H102 H 1 6.33 ? ? 1 ? ? ? ? ? CB ? bmse010120 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 bmse010120 2 1 2 bmse010120 2 1 3 bmse010120 2 1 4 bmse010120 2 1 5 bmse010120 2 1 6 bmse010120 2 2 41 bmse010120 2 2 42 bmse010120 2 2 43 bmse010120 2 2 44 bmse010120 2 2 45 bmse010120 2 3 46 bmse010120 2 3 47 bmse010120 2 4 48 bmse010120 2 4 49 bmse010120 2 5 52 bmse010120 2 5 53 bmse010120 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 bmse010120 _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 bmse010120 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 ? ? bmse010120 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 20.04 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 3 2 ? 1 1 1 1 1 C2 C 13 20.04 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 3 3 ? 1 1 1 1 1 C3 C 13 20.21 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 3 4 ? 1 1 1 1 1 C4 C 13 20.30 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 3 5 ? 1 1 1 1 1 C5 C 13 20.61 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 3 6 ? 1 1 1 1 1 C6 C 13 20.61 ? ? 4 ? ? ? ? ? AcMe ? bmse010120 3 7 ? 1 1 1 1 1 C7 C 13 55.72 ? ? 4 ? ? ? ? ? OMe ? bmse010120 3 8 ? 1 1 1 1 1 C8 C 13 55.72 ? ? 4 ? ? ? ? ? OMe ? bmse010120 3 9 ? 1 1 1 1 1 C9 C 13 55.72 ? ? 4 ? ? ? ? ? OMe ? bmse010120 3 10 ? 1 1 1 1 1 C10 C 13 55.72 ? ? 4 ? ? ? ? ? OMe ? bmse010120 3 11 ? 1 1 1 1 1 C11 C 13 55.85 ? ? 4 ? ? ? ? ? OMe ? bmse010120 3 12 ? 1 1 1 1 1 C12 C 13 55.85 ? ? 4 ? ? ? ? ? OMe ? bmse010120 3 13 ? 1 1 1 1 1 C23 C 13 62.22 ? ? 1 ? ? ? ? ? G ? bmse010120 3 14 ? 1 1 1 1 1 C22 C 13 62.22 ? ? 1 ? ? ? ? ? BG ? bmse010120 3 15 ? 1 1 1 1 1 C15 C 13 64.16 ? ? 1 ? ? ? ? ? CG ? bmse010120 3 16 ? 1 1 1 1 1 C41 C 13 73.97 ? ? 1 ? ? ? ? ? A ? bmse010120 3 17 ? 1 1 1 1 1 C42 C 13 73.97 ? ? 1 ? ? ? ? ? BA ? bmse010120 3 18 ? 1 1 1 1 1 C40 C 13 79.89 ? ? 1 ? ? ? ? ? B ? bmse010120 3 19 ? 1 1 1 1 1 C39 C 13 79.89 ? ? 1 ? ? ? ? ? BB ? bmse010120 3 20 ? 1 1 1 1 1 C18 C 13 103.35 ? ? 1 ? ? ? ? ? A2 ? bmse010120 3 21 ? 1 1 1 1 1 C19 C 13 103.35 ? ? 1 ? ? ? ? ? A6 ? bmse010120 3 22 ? 1 1 1 1 1 C20 C 13 103.35 ? ? 1 ? ? ? ? ? B2 ? bmse010120 3 23 ? 1 1 1 1 1 C21 C 13 103.35 ? ? 1 ? ? ? ? ? B6 ? bmse010120 3 24 ? 1 1 1 1 1 C16 C 13 103.53 ? ? 1 ? ? ? ? ? C2 ? bmse010120 3 25 ? 1 1 1 1 1 C17 C 13 103.53 ? ? 1 ? ? ? ? ? C6 ? bmse010120 3 26 ? 1 1 1 1 1 C13 C 13 123.29 ? ? 1 ? ? ? ? ? CB ? bmse010120 3 27 ? 1 1 1 1 1 C43 C 13 127.48 ? ? 1 ? ? ? ? ? A4 ? bmse010120 3 28 ? 1 1 1 1 1 C30 C 13 131.80 ? ? 1 ? ? ? ? ? C1 ? bmse010120 3 29 ? 1 1 1 1 1 C32 C 13 132.46 ? ? 1 ? ? ? ? ? B1 ? bmse010120 3 30 ? 1 1 1 1 1 C14 C 13 132.95 ? ? 1 ? ? ? ? ? CA ? bmse010120 3 31 ? 1 1 1 1 1 C44 C 13 134.25 ? ? 1 ? ? ? ? ? C4 ? bmse010120 3 32 ? 1 1 1 1 1 C31 C 13 134.45 ? ? 1 ? ? ? ? ? A1 ? bmse010120 3 33 ? 1 1 1 1 1 C45 C 13 135.16 ? ? 1 ? ? ? ? ? B4 ? bmse010120 3 34 ? 1 1 1 1 1 C35 C 13 151.40 ? ? 1 ? ? ? ? ? A3 ? bmse010120 3 35 ? 1 1 1 1 1 C36 C 13 151.40 ? ? 1 ? ? ? ? ? A5 ? bmse010120 3 36 ? 1 1 1 1 1 C37 C 13 152.29 ? ? 1 ? ? ? ? ? B3 ? bmse010120 3 37 ? 1 1 1 1 1 C38 C 13 152.29 ? ? 1 ? ? ? ? ? B5 ? bmse010120 3 38 ? 1 1 1 1 1 C33 C 13 152.54 ? ? 1 ? ? ? ? ? C3 ? bmse010120 3 39 ? 1 1 1 1 1 C34 C 13 152.54 ? ? 1 ? ? ? ? ? C5 ? bmse010120 3 40 ? 1 1 1 1 1 C29 C 13 167.89 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010120 3 41 ? 1 1 1 1 1 C24 C 13 169.23 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 3 42 ? 1 1 1 1 1 C25 C 13 169.23 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 3 43 ? 1 1 1 1 1 C26 C 13 169.83 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 3 44 ? 1 1 1 1 1 C27 C 13 169.83 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 3 45 ? 1 1 1 1 1 C28 C 13 169.98 ? ? 4 ? ? ? ? ? AcC=O ? bmse010120 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 bmse010120 3 1 2 bmse010120 3 1 3 bmse010120 3 1 4 bmse010120 3 1 5 bmse010120 3 1 6 bmse010120 3 2 7 bmse010120 3 2 8 bmse010120 3 2 9 bmse010120 3 2 10 bmse010120 3 2 11 bmse010120 3 2 12 bmse010120 3 3 41 bmse010120 3 3 42 bmse010120 3 3 43 bmse010120 3 3 44 bmse010120 3 3 45 bmse010120 3 stop_ save_