################################### # 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 bmse010239 _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 bmse010239 1 2 '1D 13C' 1 $sample_1 bmse010239 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 ? ? bmse010239 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.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 20.64 ? ? 4 ? ? ? AcMe ? bmse010239 1 2 ? 1 1 1 1 1 C2 C 13 20.72 ? ? 4 ? ? ? AcMe ? bmse010239 1 3 ? 1 1 1 1 1 C3 C 13 21.10 ? ? 4 ? ? ? AcMe ? bmse010239 1 4 ? 1 1 1 1 1 C4 C 13 55.77 ? ? 4 ? ? ? OMe ? bmse010239 1 5 ? 1 1 1 1 1 C5 C 13 55.97 ? ? 4 ? ? ? OMe ? bmse010239 1 6 ? 1 1 1 1 1 C19 C 13 63.26 ? ? 1 ? ? ? G ? bmse010239 1 7 ? 1 1 1 1 1 C32 C 13 74.96 ? ? 1 ? ? ? A ? bmse010239 1 8 ? 1 1 1 1 1 C30 C 13 80.52 ? ? 1 ? ? ? B ? bmse010239 1 9 ? 1 1 1 1 1 C18 C 13 111.71 ? ? 1 ? ? ? A2 ? bmse010239 1 10 ? 1 1 1 1 1 C8 C 13 112.47 ? ? 1 ? ? ? B2 ? bmse010239 1 11 ? 1 1 1 1 1 C17 C 13 117.78 ? ? 1 ? ? ? CB ? bmse010239 1 12 ? 1 1 1 1 1 C9 C 13 118.91 ? ? 1 ? ? ? B5 ? bmse010239 1 13 ? 1 1 1 1 1 C13 C 13 119.49 ? ? 1 ? ? ? A6 ? bmse010239 1 14 ? 1 1 1 1 1 C7 C 13 120.96 ? ? 1 ? ? ? B6 ? bmse010239 1 15 ? 1 1 1 1 1 C14 C 13 122.14 ? ? 1 ? ? ? C3 ? bmse010239 1 16 ? 1 1 1 1 1 C15 C 13 122.14 ? ? 1 ? ? ? C5 ? bmse010239 1 17 ? 1 1 1 1 1 C16 C 13 122.84 ? ? 1 ? ? ? A5 ? bmse010239 1 18 ? 1 1 1 1 1 C6 C 13 123.30 ? ? 1 ? ? ? B1 ? bmse010239 1 19 ? 1 1 1 1 1 C10 C 13 129.26 ? ? 1 ? ? ? C2 ? bmse010239 1 20 ? 1 1 1 1 1 C11 C 13 129.26 ? ? 1 ? ? ? C6 ? bmse010239 1 21 ? 1 1 1 1 1 C12 C 13 131.96 ? ? 1 ? ? ? C1 ? bmse010239 1 22 ? 1 1 1 1 1 C24 C 13 135.41 ? ? 1 ? ? ? A1 ? bmse010239 1 23 ? 1 1 1 1 1 C28 C 13 139.94 ? ? 1 ? ? ? A4 ? bmse010239 1 24 ? 1 1 1 1 1 C12 C 13 144.34 ? ? 1 ? ? ? CA ? bmse010239 1 25 ? 1 1 1 1 1 C27 C 13 148.08 ? ? 1 ? ? ? B4 ? bmse010239 1 26 ? 1 1 1 1 1 C26 C 13 150.89 ? ? 1 ? ? ? B3 ? bmse010239 1 27 ? 1 1 1 1 1 C29 C 13 151.14 ? ? 1 ? ? ? A3 ? bmse010239 1 28 ? 1 1 1 1 1 C25 C 13 152.23 ? ? 1 ? ? ? C4 ? bmse010239 1 29 ? 1 1 1 1 1 C31 C 13 165.46 ? ? 1 ? ? ? CG ? bmse010239 1 30 ? 1 1 1 1 1 C20 C 13 168.70 ? ? 4 ? ? ? AcC=O ? bmse010239 1 31 ? 1 1 1 1 1 C21 C 13 169.02 ? ? 4 ? ? ? AcC=O ? bmse010239 1 32 ? 1 1 1 1 1 C22 C 13 170.56 ? ? 4 ? ? ? AcC=O ? bmse010239 1 33 ? 1 1 1 1 1 H46 H 1 2.01 ? ? 4 ? ? ? AcMe ? bmse010239 1 34 ? 1 1 1 1 1 H47 H 1 2.01 ? ? 4 ? ? ? AcMe ? bmse010239 1 35 ? 1 1 1 1 1 H48 H 1 2.01 ? ? 4 ? ? ? AcMe ? bmse010239 1 36 ? 1 1 1 1 1 H49 H 1 2.28 ? ? 4 ? ? ? AcMe ? bmse010239 1 37 ? 1 1 1 1 1 H50 H 1 2.28 ? ? 4 ? ? ? AcMe ? bmse010239 1 38 ? 1 1 1 1 1 H51 H 1 2.28 ? ? 4 ? ? ? AcMe ? bmse010239 1 39 ? 1 1 1 1 1 H52 H 1 2.30 ? ? 4 ? ? ? AcMe ? bmse010239 1 40 ? 1 1 1 1 1 H53 H 1 2.30 ? ? 4 ? ? ? AcMe ? bmse010239 1 41 ? 1 1 1 1 1 H54 H 1 2.30 ? ? 4 ? ? ? AcMe ? bmse010239 1 42 ? 1 1 1 1 1 H53 H 1 3.77 ? ? 4 ? ? ? OMe ? bmse010239 1 43 ? 1 1 1 1 1 H54 H 1 3.77 ? ? 4 ? ? ? OMe ? bmse010239 1 44 ? 1 1 1 1 1 H55 H 1 3.77 ? ? 4 ? ? ? OMe ? bmse010239 1 45 ? 1 1 1 1 1 H56 H 1 3.82 ? ? 4 ? ? ? OMe ? bmse010239 1 46 ? 1 1 1 1 1 H57 H 1 3.82 ? ? 4 ? ? ? OMe ? bmse010239 1 47 ? 1 1 1 1 1 H58 H 1 3.82 ? ? 4 ? ? ? OMe ? bmse010239 1 48 ? 1 1 1 1 1 H72 H 1 4.14 ? ? 1 ? ? ? G1 ? bmse010239 1 49 ? 1 1 1 1 1 H73 H 1 4.36 ? ? 1 ? ? ? G2 ? bmse010239 1 50 ? 1 1 1 1 1 H74 H 1 4.72 ? ? 1 ? ? ? B ? bmse010239 1 51 ? 1 1 1 1 1 H75 H 1 6.23 ? ? 1 ? ? ? A ? bmse010239 1 52 ? 1 1 1 1 1 H70 H 1 6.37 ? ? 1 ? ? ? CB ? bmse010239 1 53 ? 1 1 1 1 1 H63 H 1 7.12 ? ? 1 ? ? ? C2 ? bmse010239 1 54 ? 1 1 1 1 1 H64 H 1 7.12 ? ? 1 ? ? ? C6 ? bmse010239 1 55 ? 1 1 1 1 1 H67 H 1 7.49 ? ? 1 ? ? ? C3 ? bmse010239 1 56 ? 1 1 1 1 1 H68 H 1 7.49 ? ? 1 ? ? ? C5 ? bmse010239 1 57 ? 1 1 1 1 1 H32 H 1 7.55 ? ? 1 ? ? ? CA ? bmse010239 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 bmse010239 1 1 2 bmse010239 1 1 3 bmse010239 1 2 4 bmse010239 1 2 5 bmse010239 1 3 30 bmse010239 1 3 31 bmse010239 1 3 32 bmse010239 1 4 33 bmse010239 1 4 34 bmse010239 1 4 35 bmse010239 1 4 36 bmse010239 1 4 37 bmse010239 1 4 38 bmse010239 1 4 39 bmse010239 1 4 40 bmse010239 1 4 41 bmse010239 1 5 42 bmse010239 1 5 43 bmse010239 1 5 44 bmse010239 1 5 45 bmse010239 1 5 46 bmse010239 1 5 47 bmse010239 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 bmse010239 _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 bmse010239 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 ? ? bmse010239 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.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 20.44 ? ? 4 ? ? ? AcMe ? bmse010239 2 2 ? 1 1 1 1 1 C2 C 13 20.60 ? ? 4 ? ? ? AcMe ? bmse010239 2 3 ? 1 1 1 1 1 C3 C 13 20.95 ? ? 4 ? ? ? AcMe ? bmse010239 2 4 ? 1 1 1 1 1 C4 C 13 56.17 ? ? 4 ? ? ? OMe ? bmse010239 2 5 ? 1 1 1 1 1 C5 C 13 56.31 ? ? 4 ? ? ? OMe ? bmse010239 2 6 ? 1 1 1 1 1 C19 C 13 63.69 ? ? 1 ? ? ? G ? bmse010239 2 7 ? 1 1 1 1 1 C32 C 13 75.78 ? ? 1 ? ? ? A ? bmse010239 2 8 ? 1 1 1 1 1 C30 C 13 80.86 ? ? 1 ? ? ? B ? bmse010239 2 9 ? 1 1 1 1 1 C18 C 13 112.73 ? ? 1 ? ? ? A2 ? bmse010239 2 10 ? 1 1 1 1 1 C8 C 13 113.68 ? ? 1 ? ? ? B2 ? bmse010239 2 11 ? 1 1 1 1 1 C17 C 13 118.73 ? ? 1 ? ? ? CB ? bmse010239 2 12 ? 1 1 1 1 1 C9 C 13 119.33 ? ? 1 ? ? ? B5 ? bmse010239 2 13 ? 1 1 1 1 1 C13 C 13 120.27 ? ? 1 ? ? ? A6 ? bmse010239 2 14 ? 1 1 1 1 1 C7 C 13 121.62 ? ? 1 ? ? ? B6 ? bmse010239 2 15 ? 1 1 1 1 1 C14 C 13 123.16 ? ? 1 ? ? ? C3 ? bmse010239 2 16 ? 1 1 1 1 1 C15 C 13 123.16 ? ? 1 ? ? ? C5 ? bmse010239 2 17 ? 1 1 1 1 1 C16 C 13 123.56 ? ? 1 ? ? ? A5 ? bmse010239 2 18 ? 1 1 1 1 1 C6 C 13 123.75 ? ? 1 ? ? ? B1 ? bmse010239 2 19 ? 1 1 1 1 1 C10 C 13 130.15 ? ? 1 ? ? ? C2 ? bmse010239 2 20 ? 1 1 1 1 1 C11 C 13 132.78 ? ? 1 ? ? ? C6 ? bmse010239 2 21 ? 1 1 1 1 1 C12 C 13 132.78 ? ? 1 ? ? ? C1 ? bmse010239 2 22 ? 1 1 1 1 1 C24 C 13 136.68 ? ? 1 ? ? ? A1 ? bmse010239 2 23 ? 1 1 1 1 1 C28 C 13 140.94 ? ? 1 ? ? ? A4 ? bmse010239 2 24 ? 1 1 1 1 1 C12 C 13 144.86 ? ? 1 ? ? ? CA ? bmse010239 2 25 ? 1 1 1 1 1 C27 C 13 149.10 ? ? 1 ? ? ? B4 ? bmse010239 2 26 ? 1 1 1 1 1 C26 C 13 151.87 ? ? 1 ? ? ? B3 ? bmse010239 2 27 ? 1 1 1 1 1 C29 C 13 152.21 ? ? 1 ? ? ? A3 ? bmse010239 2 28 ? 1 1 1 1 1 C25 C 13 153.47 ? ? 1 ? ? ? C4 ? bmse010239 2 29 ? 1 1 1 1 1 C31 C 13 165.84 ? ? 1 ? ? ? CG ? bmse010239 2 30 ? 1 1 1 1 1 C20 C 13 168.77 ? ? 4 ? ? ? AcC=O ? bmse010239 2 31 ? 1 1 1 1 1 C21 C 13 169.32 ? ? 4 ? ? ? AcC=O ? bmse010239 2 32 ? 1 1 1 1 1 C22 C 13 170.62 ? ? 4 ? ? ? AcC=O ? bmse010239 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 bmse010239 2 1 2 bmse010239 2 1 3 bmse010239 2 2 4 bmse010239 2 2 5 bmse010239 2 3 30 bmse010239 2 3 31 bmse010239 2 3 32 bmse010239 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 bmse010239 _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 bmse010239 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 ? ? bmse010239 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.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 20.29 ? ? 4 ? ? ? AcMe ? bmse010239 3 2 ? 1 1 1 1 1 C2 C 13 20.38 ? ? 4 ? ? ? AcMe ? bmse010239 3 3 ? 1 1 1 1 1 C3 C 13 20.78 ? ? 4 ? ? ? AcMe ? bmse010239 3 4 ? 1 1 1 1 1 C4 C 13 55.53 ? ? 4 ? ? ? OMe ? bmse010239 3 5 ? 1 1 1 1 1 C5 C 13 55.80 ? ? 4 ? ? ? OMe ? bmse010239 3 6 ? 1 1 1 1 1 C19 C 13 62.58 ? ? 1 ? ? ? G ? bmse010239 3 7 ? 1 1 1 1 1 C32 C 13 74.61 ? ? 1 ? ? ? A ? bmse010239 3 8 ? 1 1 1 1 1 C30 C 13 79.18 ? ? 1 ? ? ? B ? bmse010239 3 9 ? 1 1 1 1 1 C18 C 13 111.71 ? ? 1 ? ? ? A2 ? bmse010239 3 10 ? 1 1 1 1 1 C8 C 13 112.71 ? ? 1 ? ? ? B2 ? bmse010239 3 11 ? 1 1 1 1 1 C17 C 13 117.56 ? ? 1 ? ? ? CB ? bmse010239 3 12 ? 1 1 1 1 1 C9 C 13 117.63 ? ? 1 ? ? ? B5 ? bmse010239 3 13 ? 1 1 1 1 1 C13 C 13 119.36 ? ? 1 ? ? ? A6 ? bmse010239 3 14 ? 1 1 1 1 1 C7 C 13 120.62 ? ? 1 ? ? ? B6 ? bmse010239 3 15 ? 1 1 1 1 1 C14 C 13 122.28 ? ? 1 ? ? ? C3 ? bmse010239 3 16 ? 1 1 1 1 1 C15 C 13 122.28 ? ? 1 ? ? ? C5 ? bmse010239 3 17 ? 1 1 1 1 1 C16 C 13 122.57 ? ? 1 ? ? ? A5 ? bmse010239 3 18 ? 1 1 1 1 1 C6 C 13 122.69 ? ? 1 ? ? ? B1 ? bmse010239 3 19 ? 1 1 1 1 1 C10 C 13 129.56 ? ? 1 ? ? ? C2 ? bmse010239 3 20 ? 1 1 1 1 1 C11 C 13 129.56 ? ? 1 ? ? ? C6 ? bmse010239 3 21 ? 1 1 1 1 1 C12 C 13 131.50 ? ? 1 ? ? ? C1 ? bmse010239 3 22 ? 1 1 1 1 1 C24 C 13 135.44 ? ? 1 ? ? ? A1 ? bmse010239 3 23 ? 1 1 1 1 1 C28 C 13 139.25 ? ? 1 ? ? ? A4 ? bmse010239 3 24 ? 1 1 1 1 1 C12 C 13 144.10 ? ? 1 ? ? ? CA ? bmse010239 3 25 ? 1 1 1 1 1 C27 C 13 147.56 ? ? 1 ? ? ? B4 ? bmse010239 3 26 ? 1 1 1 1 1 C26 C 13 150.17 ? ? 1 ? ? ? B3 ? bmse010239 3 27 ? 1 1 1 1 1 C29 C 13 150.69 ? ? 1 ? ? ? A3 ? bmse010239 3 28 ? 1 1 1 1 1 C25 C 13 152.04 ? ? 1 ? ? ? C4 ? bmse010239 3 29 ? 1 1 1 1 1 C31 C 13 165.03 ? ? 1 ? ? ? CG ? bmse010239 3 30 ? 1 1 1 1 1 C20 C 13 168.27 ? ? 4 ? ? ? AcC=O ? bmse010239 3 31 ? 1 1 1 1 1 C21 C 13 168.81 ? ? 4 ? ? ? AcC=O ? bmse010239 3 32 ? 1 1 1 1 1 C22 C 13 169.90 ? ? 4 ? ? ? AcC=O ? bmse010239 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 bmse010239 3 1 2 bmse010239 3 1 3 bmse010239 3 2 4 bmse010239 3 2 5 bmse010239 3 3 30 bmse010239 3 3 31 bmse010239 3 3 32 bmse010239 3 stop_ save_