################################### # 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 bmse010195 _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 bmse010195 1 2 '1D 13C' 1 $sample_1 bmse010195 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 ? ? bmse010195 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 C2 C 13 13.73 ? ? 1 ? ? ? ? ? AG ? bmse010195 1 2 ? 1 1 1 1 1 C1 C 13 13.78 ? ? 1 ? ? ? ? ? BG ? bmse010195 1 3 ? 1 1 1 1 1 C3 C 13 20.39 ? ? 1 ? ? ? ? ? AcMe ? bmse010195 1 4 ? 1 1 1 1 1 C7 C 13 24.33 ? ? 1 ? ? ? ? ? AB ? bmse010195 1 5 ? 1 1 1 1 1 C6 C 13 24.57 ? ? 1 ? ? ? ? ? BB ? bmse010195 1 6 ? 1 1 1 1 1 C9 C 13 37.83 ? ? 1 ? ? ? ? ? BA ? bmse010195 1 7 ? 1 1 1 1 1 C8 C 13 38.23 ? ? 1 ? ? ? ? ? AA ? bmse010195 1 8 ? 1 1 1 1 1 C4 C 13 56.08 ? ? 1 ? ? ? ? ? BOMe ? bmse010195 1 9 ? 1 1 1 1 1 C5 C 13 56.08 ? ? 1 ? ? ? ? ? AOMe ? bmse010195 1 10 ? 1 1 1 1 1 C13 C 13 106.59 ? ? 1 ? ? ? ? ? A2 ? bmse010195 1 11 ? 1 1 1 1 1 C14 C 13 110.36 ? ? 1 ? ? ? ? ? A6 ? bmse010195 1 12 ? 1 1 1 1 1 C12 C 13 113.16 ? ? 1 ? ? ? ? ? B2 ? bmse010195 1 13 ? 1 1 1 1 1 C10 C 13 120.40 ? ? 1 ? ? ? ? ? B5 ? bmse010195 1 14 ? 1 1 1 1 1 C11 C 13 120.82 ? ? 1 ? ? ? ? ? B6 ? bmse010195 1 15 ? 1 1 1 1 1 C22 C 13 128.18 ? ? 1 ? ? ? ? ? A4 ? bmse010195 1 16 ? 1 1 1 1 1 C16 C 13 139.36 ? ? 1 ? ? ? ? ? B1 ? bmse010195 1 17 ? 1 1 1 1 1 C17 C 13 141.02 ? ? 1 ? ? ? ? ? A1 ? bmse010195 1 18 ? 1 1 1 1 1 C18 C 13 143.25 ? ? 1 ? ? ? ? ? B4 ? bmse010195 1 19 ? 1 1 1 1 1 C21 C 13 150.12 ? ? 1 ? ? ? ? ? A5 ? bmse010195 1 20 ? 1 1 1 1 1 C19 C 13 150.73 ? ? 1 ? ? ? ? ? B3 ? bmse010195 1 21 ? 1 1 1 1 1 C20 C 13 152.11 ? ? 1 ? ? ? ? ? A3 ? bmse010195 1 22 ? 1 1 1 1 1 C15 C 13 168.70 ? ? 1 ? ? ? ? ? OAcC=O ? bmse010195 1 23 ? 1 1 1 1 1 H28 H 1 0.89 ? ? 4 ? ? ? ? ? G ? bmse010195 1 24 ? 1 1 1 1 1 H30 H 1 0.89 ? ? 4 ? ? ? ? ? G ? bmse010195 1 25 ? 1 1 1 1 1 H29 H 1 0.89 ? ? 4 ? ? ? ? ? G ? bmse010195 1 26 ? 1 1 1 1 1 H31 H 1 0.95 ? ? 4 ? ? ? ? ? G ? bmse010195 1 27 ? 1 1 1 1 1 H32 H 1 0.95 ? ? 4 ? ? ? ? ? G ? bmse010195 1 28 ? 1 1 1 1 1 H33 H 1 0.95 ? ? 4 ? ? ? ? ? G ? bmse010195 1 29 ? 1 1 1 1 1 H45 H 1 1.55 ? ? 1 ? ? ? ? ? AB ? bmse010195 1 30 ? 1 1 1 1 1 H46 H 1 1.55 ? ? 1 ? ? ? ? ? AB ? bmse010195 1 31 ? 1 1 1 1 1 H43 H 1 1.65 ? ? 1 ? ? ? ? ? BB ? bmse010195 1 32 ? 1 1 1 1 1 H44 H 1 1.65 ? ? 1 ? ? ? ? ? BB ? bmse010195 1 33 ? 1 1 1 1 1 H34 H 1 2.24 ? ? 1 ? ? ? ? ? AcMe ? bmse010195 1 34 ? 1 1 1 1 1 H35 H 1 2.24 ? ? 1 ? ? ? ? ? AcMe ? bmse010195 1 35 ? 1 1 1 1 1 H36 H 1 2.24 ? ? 1 ? ? ? ? ? AcMe ? bmse010195 1 36 ? 1 1 1 1 1 H49 H 1 2.45 ? ? 1 ? ? ? ? ? AA ? bmse010195 1 37 ? 1 1 1 1 1 H50 H 1 2.45 ? ? 1 ? ? ? ? ? AA ? bmse010195 1 38 ? 1 1 1 1 1 H47 H 1 2.56 ? ? 1 ? ? ? ? ? BA ? bmse010195 1 39 ? 1 1 1 1 1 H48 H 1 2.56 ? ? 1 ? ? ? ? ? BA ? bmse010195 1 40 ? 1 1 1 1 1 H38 H 1 3.82 ? ? 1 ? ? ? ? ? BOMe ? bmse010195 1 41 ? 1 1 1 1 1 H37 H 1 3.82 ? ? 1 ? ? ? ? ? BOMe ? bmse010195 1 42 ? 1 1 1 1 1 H39 H 1 3.82 ? ? 1 ? ? ? ? ? BOMe ? bmse010195 1 43 ? 1 1 1 1 1 H42 H 1 3.82 ? ? 1 ? ? ? ? ? AOMe ? bmse010195 1 44 ? 1 1 1 1 1 H40 H 1 3.82 ? ? 1 ? ? ? ? ? AOMe ? bmse010195 1 45 ? 1 1 1 1 1 H41 H 1 3.82 ? ? 1 ? ? ? ? ? AOMe ? bmse010195 1 46 ? 1 1 1 1 1 H55 H 1 6.25 ? ? 1 ? ? ? ? ? A6 ? bmse010195 1 47 ? 1 1 1 1 1 H54 H 1 6.49 ? ? 1 ? ? ? ? ? A2 ? bmse010195 1 48 ? 1 1 1 1 1 H51 H 1 6.68 ? ? 1 ? ? ? ? ? B6 ? bmse010195 1 49 ? 1 1 1 1 1 H53 H 1 6.78 ? ? 1 ? ? ? ? ? B2 ? bmse010195 1 50 ? 1 1 1 1 1 H52 H 1 6.85 ? ? 1 ? ? ? ? ? B5 ? bmse010195 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 22 bmse010195 1 1 23 bmse010195 1 1 24 bmse010195 1 1 25 bmse010195 1 1 26 bmse010195 1 1 27 bmse010195 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 bmse010195 _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 bmse010195 2 4 '1D 13C' 2 $sample_2 bmse010195 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 ? ? bmse010195 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 C2 C 13 13.94 ? ? 1 ? ? ? ? ? AG ? bmse010195 2 2 ? 1 1 1 1 1 C1 C 13 14.02 ? ? 1 ? ? ? ? ? BG ? bmse010195 2 3 ? 1 1 1 1 1 C3 C 13 20.25 ? ? 1 ? ? ? ? ? AcMe ? bmse010195 2 4 ? 1 1 1 1 1 C7 C 13 25.22 ? ? 1 ? ? ? ? ? AB ? bmse010195 2 5 ? 1 1 1 1 1 C6 C 13 25.37 ? ? 1 ? ? ? ? ? BB ? bmse010195 2 6 ? 1 1 1 1 1 C9 C 13 38.37 ? ? 1 ? ? ? ? ? BA ? bmse010195 2 7 ? 1 1 1 1 1 C8 C 13 38.73 ? ? 1 ? ? ? ? ? AA ? bmse010195 2 8 ? 1 1 1 1 1 C4 C 13 56.24 ? ? 1 ? ? ? ? ? BOMe ? bmse010195 2 9 ? 1 1 1 1 1 C5 C 13 56.44 ? ? 1 ? ? ? ? ? AOMe ? bmse010195 2 10 ? 1 1 1 1 1 C13 C 13 107.26 ? ? 1 ? ? ? ? ? A2 ? bmse010195 2 11 ? 1 1 1 1 1 C14 C 13 110.24 ? ? 1 ? ? ? ? ? A6 ? bmse010195 2 12 ? 1 1 1 1 1 C12 C 13 114.39 ? ? 1 ? ? ? ? ? B2 ? bmse010195 2 13 ? 1 1 1 1 1 C10 C 13 121.55 ? ? 1 ? ? ? ? ? B5 ? bmse010195 2 14 ? 1 1 1 1 1 C11 C 13 121.55 ? ? 1 ? ? ? ? ? B6 ? bmse010195 2 15 ? 1 1 1 1 1 C22 C 13 129.04 ? ? 1 ? ? ? ? ? A4 ? bmse010195 2 16 ? 1 1 1 1 1 C16 C 13 140.62 ? ? 1 ? ? ? ? ? B1 ? bmse010195 2 17 ? 1 1 1 1 1 C17 C 13 141.66 ? ? 1 ? ? ? ? ? A1 ? bmse010195 2 18 ? 1 1 1 1 1 C18 C 13 143.86 ? ? 1 ? ? ? ? ? B4 ? bmse010195 2 19 ? 1 1 1 1 1 C21 C 13 151.45 ? ? 1 ? ? ? ? ? A5 ? bmse010195 2 20 ? 1 1 1 1 1 C19 C 13 152.14 ? ? 1 ? ? ? ? ? B3 ? bmse010195 2 21 ? 1 1 1 1 1 C20 C 13 153.44 ? ? 1 ? ? ? ? ? A3 ? bmse010195 2 22 ? 1 1 1 1 1 C15 C 13 168.57 ? ? 1 ? ? ? ? ? OAcC=O ? bmse010195 2 23 ? 1 1 1 1 1 H31 H 1 0.86 ? ? 1 ? ? ? ? ? G ? bmse010195 2 24 ? 1 1 1 1 1 H32 H 1 0.86 ? ? 1 ? ? ? ? ? G ? bmse010195 2 25 ? 1 1 1 1 1 H33 H 1 0.86 ? ? 1 ? ? ? ? ? G ? bmse010195 2 26 ? 1 1 1 1 1 H28 H 1 0.93 ? ? 1 ? ? ? ? ? BG ? bmse010195 2 27 ? 1 1 1 1 1 H30 H 1 0.93 ? ? 1 ? ? ? ? ? BG ? bmse010195 2 28 ? 1 1 1 1 1 H29 H 1 0.93 ? ? 1 ? ? ? ? ? BG ? bmse010195 2 29 ? 1 1 1 1 1 H45 H 1 1.53 ? ? 1 ? ? ? ? ? AB ? bmse010195 2 30 ? 1 1 1 1 1 H46 H 1 1.53 ? ? 1 ? ? ? ? ? AB ? bmse010195 2 31 ? 1 1 1 1 1 H43 H 1 1.64 ? ? 1 ? ? ? ? ? BB ? bmse010195 2 32 ? 1 1 1 1 1 H44 H 1 1.64 ? ? 1 ? ? ? ? ? BB ? bmse010195 2 33 ? 1 1 1 1 1 H34 H 1 2.20 ? ? 1 ? ? ? ? ? AcMe ? bmse010195 2 34 ? 1 1 1 1 1 H35 H 1 2.20 ? ? 1 ? ? ? ? ? AcMe ? bmse010195 2 35 ? 1 1 1 1 1 H36 H 1 2.20 ? ? 1 ? ? ? ? ? AcMe ? bmse010195 2 36 ? 1 1 1 1 1 H49 H 1 2.45 ? ? 1 ? ? ? ? ? AA ? bmse010195 2 37 ? 1 1 1 1 1 H50 H 1 2.45 ? ? 1 ? ? ? ? ? AA ? bmse010195 2 38 ? 1 1 1 1 1 H47 H 1 2.57 ? ? 1 ? ? ? ? ? BA ? bmse010195 2 39 ? 1 1 1 1 1 H48 H 1 2.57 ? ? 1 ? ? ? ? ? BA ? bmse010195 2 40 ? 1 1 1 1 1 H38 H 1 3.77 ? ? 1 ? ? ? ? ? BOMe ? bmse010195 2 41 ? 1 1 1 1 1 H37 H 1 3.77 ? ? 1 ? ? ? ? ? BOMe ? bmse010195 2 42 ? 1 1 1 1 1 H39 H 1 3.77 ? ? 1 ? ? ? ? ? BOMe ? bmse010195 2 43 ? 1 1 1 1 1 H42 H 1 3.81 ? ? 1 ? ? ? ? ? AOMe ? bmse010195 2 44 ? 1 1 1 1 1 H40 H 1 3.81 ? ? 1 ? ? ? ? ? AOMe ? bmse010195 2 45 ? 1 1 1 1 1 H41 H 1 3.81 ? ? 1 ? ? ? ? ? AOMe ? bmse010195 2 46 ? 1 1 1 1 1 H55 H 1 6.18 ? ? 1 ? ? ? ? ? A6 ? bmse010195 2 47 ? 1 1 1 1 1 H54 H 1 6.63 ? ? 1 ? ? ? ? ? A2 ? bmse010195 2 48 ? 1 1 1 1 1 H51 H 1 6.73 ? ? 1 ? ? ? ? ? B6 ? bmse010195 2 49 ? 1 1 1 1 1 H52 H 1 6.82 ? ? 1 ? ? ? ? ? B5 ? bmse010195 2 50 ? 1 1 1 1 1 H53 H 1 6.96 ? ? 1 ? ? ? ? ? B2 ? bmse010195 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 bmse010195 _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 bmse010195 3 6 '1D 13C' 3 $sample_3 bmse010195 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 ? ? bmse010195 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 C2 C 13 13.52 ? ? 1 ? ? ? ? ? AG ? bmse010195 3 2 ? 1 1 1 1 1 C1 C 13 13.61 ? ? 1 ? ? ? ? ? BG ? bmse010195 3 3 ? 1 1 1 1 1 C3 C 13 20.05 ? ? 1 ? ? ? ? ? AcMe ? bmse010195 3 4 ? 1 1 1 1 1 C7 C 13 24.00 ? ? 1 ? ? ? ? ? AB ? bmse010195 3 5 ? 1 1 1 1 1 C6 C 13 24.09 ? ? 1 ? ? ? ? ? BB ? bmse010195 3 6 ? 1 1 1 1 1 C9 C 13 37.03 ? ? 1 ? ? ? ? ? BA ? bmse010195 3 7 ? 1 1 1 1 1 C8 C 13 37.36 ? ? 1 ? ? ? ? ? AA ? bmse010195 3 8 ? 1 1 1 1 1 C4 C 13 55.63 ? ? 1 ? ? ? ? ? BOMe ? bmse010195 3 9 ? 1 1 1 1 1 C5 C 13 55.96 ? ? 1 ? ? ? ? ? AOMe ? bmse010195 3 10 ? 1 1 1 1 1 C13 C 13 106.58 ? ? 1 ? ? ? ? ? A2 ? bmse010195 3 11 ? 1 1 1 1 1 C14 C 13 108.99 ? ? 1 ? ? ? ? ? A6 ? bmse010195 3 12 ? 1 1 1 1 1 C12 C 13 113.39 ? ? 1 ? ? ? ? ? B2 ? bmse010195 3 13 ? 1 1 1 1 1 C10 C 13 120.23 ? ? 1 ? ? ? ? ? B5 ? bmse010195 3 14 ? 1 1 1 1 1 C11 C 13 120.53 ? ? 1 ? ? ? ? ? B6 ? bmse010195 3 15 ? 1 1 1 1 1 C22 C 13 127.29 ? ? 1 ? ? ? ? ? A4 ? bmse010195 3 16 ? 1 1 1 1 1 C16 C 13 139.39 ? ? 1 ? ? ? ? ? B1 ? bmse010195 3 17 ? 1 1 1 1 1 C17 C 13 140.63 ? ? 1 ? ? ? ? ? A1 ? bmse010195 3 18 ? 1 1 1 1 1 C18 C 13 142.07 ? ? 1 ? ? ? ? ? B4 ? bmse010195 3 19 ? 1 1 1 1 1 C21 C 13 149.76 ? ? 1 ? ? ? ? ? A5 ? bmse010195 3 20 ? 1 1 1 1 1 C19 C 13 150.53 ? ? 1 ? ? ? ? ? B3 ? bmse010195 3 21 ? 1 1 1 1 1 C20 C 13 151.94 ? ? 1 ? ? ? ? ? A3 ? bmse010195 3 22 ? 1 1 1 1 1 C15 C 13 168.04 ? ? 1 ? ? ? ? ? OAcC=O ? bmse010195 3 23 ? 1 1 1 1 1 H28 H 1 0.81 ? ? 4 ? ? ? ? ? G ? bmse010195 3 24 ? 1 1 1 1 1 H30 H 1 0.81 ? ? 4 ? ? ? ? ? G ? bmse010195 3 25 ? 1 1 1 1 1 H29 H 1 0.81 ? ? 4 ? ? ? ? ? G ? bmse010195 3 26 ? 1 1 1 1 1 H31 H 1 0.88 ? ? 4 ? ? ? ? ? G ? bmse010195 3 27 ? 1 1 1 1 1 H32 H 1 0.88 ? ? 4 ? ? ? ? ? G ? bmse010195 3 28 ? 1 1 1 1 1 H33 H 1 0.88 ? ? 4 ? ? ? ? ? G ? bmse010195 3 29 ? 1 1 1 1 1 H45 H 1 1.47 ? ? 1 ? ? ? ? ? AB ? bmse010195 3 30 ? 1 1 1 1 1 H46 H 1 1.47 ? ? 1 ? ? ? ? ? AB ? bmse010195 3 31 ? 1 1 1 1 1 H43 H 1 1.58 ? ? 1 ? ? ? ? ? BB ? bmse010195 3 32 ? 1 1 1 1 1 H44 H 1 1.58 ? ? 1 ? ? ? ? ? BB ? bmse010195 3 33 ? 1 1 1 1 1 H34 H 1 2.15 ? ? 1 ? ? ? ? ? AcMe ? bmse010195 3 34 ? 1 1 1 1 1 H35 H 1 2.15 ? ? 1 ? ? ? ? ? AcMe ? bmse010195 3 35 ? 1 1 1 1 1 H36 H 1 2.15 ? ? 1 ? ? ? ? ? AcMe ? bmse010195 3 36 ? 1 1 1 1 1 H49 H 1 2.39 ? ? 1 ? ? ? ? ? AA ? bmse010195 3 37 ? 1 1 1 1 1 H50 H 1 2.39 ? ? 1 ? ? ? ? ? AA ? bmse010195 3 38 ? 1 1 1 1 1 H47 H 1 2.51 ? ? 1 ? ? ? ? ? BA ? bmse010195 3 39 ? 1 1 1 1 1 H48 H 1 2.51 ? ? 1 ? ? ? ? ? BA ? bmse010195 3 40 ? 1 1 1 1 1 H38 H 1 3.70 ? ? 1 ? ? ? ? ? BOMe ? bmse010195 3 41 ? 1 1 1 1 1 H37 H 1 3.70 ? ? 1 ? ? ? ? ? BOMe ? bmse010195 3 42 ? 1 1 1 1 1 H39 H 1 3.70 ? ? 1 ? ? ? ? ? BOMe ? bmse010195 3 43 ? 1 1 1 1 1 H42 H 1 3.74 ? ? 1 ? ? ? ? ? AOMe ? bmse010195 3 44 ? 1 1 1 1 1 H40 H 1 3.74 ? ? 1 ? ? ? ? ? AOMe ? bmse010195 3 45 ? 1 1 1 1 1 H41 H 1 3.74 ? ? 1 ? ? ? ? ? AOMe ? bmse010195 3 46 ? 1 1 1 1 1 H55 H 1 6.09 ? ? 1 ? ? ? ? ? A6 ? bmse010195 3 47 ? 1 1 1 1 1 H54 H 1 6.62 ? ? 1 ? ? ? ? ? A2 ? bmse010195 3 48 ? 1 1 1 1 1 H51 H 1 6.69 ? ? 1 ? ? ? ? ? B6 ? bmse010195 3 49 ? 1 1 1 1 1 H52 H 1 6.74 ? ? 1 ? ? ? ? ? B5 ? bmse010195 3 50 ? 1 1 1 1 1 H53 H 1 6.92 ? ? 1 ? ? ? ? ? B2 ? bmse010195 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 21 bmse010195 3 1 22 bmse010195 3 1 23 bmse010195 3 1 24 bmse010195 3 1 25 bmse010195 3 1 26 bmse010195 3 stop_ save_