################################### # 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 bmse010350 _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 bmse010350 1 2 '1D 13C' 1 $sample_1 bmse010350 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 ? ? bmse010350 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 13.76 ? ? 1 ? ? ? ? ? BG ? bmse010350 1 2 ? 1 1 1 1 1 C5 C 13 24.51 ? ? 1 ? ? ? ? ? BB ? bmse010350 1 3 ? 1 1 1 1 1 C9 C 13 37.28 ? ? 1 ? ? ? ? ? A ? bmse010350 1 4 ? 1 1 1 1 1 C6 C 13 38.39 ? ? 1 ? ? ? ? ? BA ? bmse010350 1 5 ? 1 1 1 1 1 C2 C 13 55.81 ? ? 1 ? ? ? ? ? AOMe ? bmse010350 1 6 ? 1 1 1 1 1 C3 C 13 55.97 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 1 7 ? 1 1 1 1 1 C4 C 13 55.97 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 1 8 ? 1 1 1 1 1 C13 C 13 62.17 ? ? 1 ? ? ? ? ? G ? bmse010350 1 9 ? 1 1 1 1 1 C16 C 13 84.36 ? ? 1 ? ? ? ? ? B ? bmse010350 1 10 ? 1 1 1 1 1 C11 C 13 105.42 ? ? 1 ? ? ? ? ? B2 ? bmse010350 1 11 ? 1 1 1 1 1 C12 C 13 105.42 ? ? 1 ? ? ? ? ? B6 ? bmse010350 1 12 ? 1 1 1 1 1 C10 C 13 1112.20 ? ? 1 ? ? ? ? ? A2 ? bmse010350 1 13 ? 1 1 1 1 1 C8 C 13 1114.15 ? ? 1 ? ? ? ? ? A5 ? bmse010350 1 14 ? 1 1 1 1 1 C7 C 13 1122.03 ? ? 1 ? ? ? ? ? A6 ? bmse010350 1 15 ? 1 1 1 1 1 C15 C 13 130.19 ? ? 1 ? ? ? ? ? A1 ? bmse010350 1 16 ? 1 1 1 1 1 C21 C 13 133.40 ? ? 1 ? ? ? ? ? B4 ? bmse010350 1 17 ? 1 1 1 1 1 C14 C 13 138.77 ? ? 1 ? ? ? ? ? B1 ? bmse010350 1 18 ? 1 1 1 1 1 C17 C 13 143.99 ? ? 1 ? ? ? ? ? A4 ? bmse010350 1 19 ? 1 1 1 1 1 C21 C 13 146.31 ? ? 1 ? ? ? ? ? A3 ? bmse010350 1 20 ? 1 1 1 1 1 C19 C 13 152.99 ? ? 1 ? ? ? ? ? B3 ? bmse010350 1 21 ? 1 1 1 1 1 C20 C 13 152.99 ? ? 1 ? ? ? ? ? B5 ? bmse010350 1 22 ? 1 1 1 1 1 H28 H 1 0.928 ? ? 1 ? ? ? ? ? BG ? bmse010350 1 23 ? 1 1 1 1 1 H29 H 1 0.928 ? ? 1 ? ? ? ? ? BG ? bmse010350 1 24 ? 1 1 1 1 1 H30 H 1 0.928 ? ? 1 ? ? ? ? ? BG ? bmse010350 1 25 ? 1 1 1 1 1 H40 H 1 1.614 ? ? 1 ? ? ? ? ? BB ? bmse010350 1 26 ? 1 1 1 1 1 H41 H 1 1.614 ? ? 1 ? ? ? ? ? BB ? bmse010350 1 27 ? 1 1 1 1 1 H42 H 1 2.513 ? ? 1 ? ? ? ? ? BA ? bmse010350 1 28 ? 1 1 1 1 1 H43 H 1 2.513 ? ? 1 ? ? ? ? ? BA ? bmse010350 1 29 ? 1 1 1 1 1 H46 H 1 2.966 ? ? 1 ? ? ? ? ? A1 ? bmse010350 1 30 ? 1 1 1 1 1 H47 H 1 3.192 ? ? 1 ? ? ? ? ? A2 ? bmse010350 1 31 ? 1 1 1 1 1 H51 H 1 3.418 ? ? 1 ? ? ? ? ? G1 ? bmse010350 1 32 ? 1 1 1 1 1 H52 H 1 3.54 ? ? 1 ? ? ? ? ? G2 ? bmse010350 1 33 ? 1 1 1 1 1 H54 H 1 3.56 ? ? 1 ? ? ? ? ? GOH ? bmse010350 1 34 ? 1 1 1 1 1 H31 H 1 3.805 ? ? 1 ? ? ? ? ? AOMe ? bmse010350 1 35 ? 1 1 1 1 1 H32 H 1 3.805 ? ? 1 ? ? ? ? ? AOMe ? bmse010350 1 36 ? 1 1 1 1 1 H33 H 1 3.805 ? ? 1 ? ? ? ? ? AOMe ? bmse010350 1 37 ? 1 1 1 1 1 H34 H 1 3.831 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 1 38 ? 1 1 1 1 1 H35 H 1 3.831 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 1 39 ? 1 1 1 1 1 H36 H 1 3.831 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 1 40 ? 1 1 1 1 1 H39 H 1 3.831 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 1 41 ? 1 1 1 1 1 H37 H 1 3.831 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 1 42 ? 1 1 1 1 1 H38 H 1 3.831 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 1 43 ? 1 1 1 1 1 H53 H 1 4.150 ? ? 1 ? ? ? ? ? B ? bmse010350 1 44 ? 1 1 1 1 1 H49 H 1 6.392 ? ? 1 ? ? ? ? ? B2 ? bmse010350 1 45 ? 1 1 1 1 1 H50 H 1 6.392 ? ? 1 ? ? ? ? ? B6 ? bmse010350 1 46 ? 1 1 1 1 1 H44 H 1 6.745 ? ? 1 ? ? ? ? ? A6 ? bmse010350 1 47 ? 1 1 1 1 1 H45 H 1 6.809 ? ? 1 ? ? ? ? ? A5 ? bmse010350 1 48 ? 1 1 1 1 1 H48 H 1 6.796 ? ? 1 ? ? ? ? ? A2 ? bmse010350 1 49 ? 1 1 1 1 1 H55 H 1 5.698 ? ? 1 ? ? ? ? ? ArOH ? bmse010350 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 bmse010350 _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 bmse010350 2 4 '1D 13C' 2 $sample_2 bmse010350 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 ? ? bmse010350 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 14.06 ? ? 1 ? ? ? ? ? BG ? bmse010350 2 2 ? 1 1 1 1 1 C5 C 13 25.30 ? ? 1 ? ? ? ? ? BB ? bmse010350 2 3 ? 1 1 1 1 1 C9 C 13 38.00 ? ? 1 ? ? ? ? ? A ? bmse010350 2 4 ? 1 1 1 1 1 C6 C 13 38.91 ? ? 1 ? ? ? ? ? BA ? bmse010350 2 5 ? 1 1 1 1 1 C2 C 13 56.17 ? ? 1 ? ? ? ? ? AOMe ? bmse010350 2 6 ? 1 1 1 1 1 C3 C 13 56.41 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 2 7 ? 1 1 1 1 1 C4 C 13 56.41 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 2 8 ? 1 1 1 1 1 C13 C 13 62.77 ? ? 1 ? ? ? ? ? G ? bmse010350 2 9 ? 1 1 1 1 1 C16 C 13 85.24 ? ? 1 ? ? ? ? ? B ? bmse010350 2 10 ? 1 1 1 1 1 C11 C 13 106.55 ? ? 1 ? ? ? ? ? B2 ? bmse010350 2 11 ? 1 1 1 1 1 C12 C 13 106.55 ? ? 1 ? ? ? ? ? B6 ? bmse010350 2 12 ? 1 1 1 1 1 C10 C 13 113.87 ? ? 1 ? ? ? ? ? A2 ? bmse010350 2 13 ? 1 1 1 1 1 C8 C 13 115.50 ? ? 1 ? ? ? ? ? A5 ? bmse010350 2 14 ? 1 1 1 1 1 C7 C 13 122.78 ? ? 1 ? ? ? ? ? A6 ? bmse010350 2 15 ? 1 1 1 1 1 C15 C 13 130.81 ? ? 1 ? ? ? ? ? A1 ? bmse010350 2 16 ? 1 1 1 1 1 C21 C 13 134.92 ? ? 1 ? ? ? ? ? B4 ? bmse010350 2 17 ? 1 1 1 1 1 C14 C 13 139.25 ? ? 1 ? ? ? ? ? B1 ? bmse010350 2 18 ? 1 1 1 1 1 C17 C 13 145.78 ? ? 1 ? ? ? ? ? A4 ? bmse010350 2 19 ? 1 1 1 1 1 C21 C 13 148.03 ? ? 1 ? ? ? ? ? A3 ? bmse010350 2 20 ? 1 1 1 1 1 C19 C 13 154.09 ? ? 1 ? ? ? ? ? B3 ? bmse010350 2 21 ? 1 1 1 1 1 C20 C 13 154.09 ? ? 1 ? ? ? ? ? B5 ? bmse010350 2 22 ? 1 1 1 1 1 H28 H 1 0.917 ? ? 1 ? ? ? ? ? BG ? bmse010350 2 23 ? 1 1 1 1 1 H29 H 1 0.917 ? ? 1 ? ? ? ? ? BG ? bmse010350 2 24 ? 1 1 1 1 1 H30 H 1 0.917 ? ? 1 ? ? ? ? ? BG ? bmse010350 2 25 ? 1 1 1 1 1 H40 H 1 1.619 ? ? 1 ? ? ? ? ? BB ? bmse010350 2 26 ? 1 1 1 1 1 H41 H 1 1.619 ? ? 1 ? ? ? ? ? BB ? bmse010350 2 27 ? 1 1 1 1 1 H42 H 1 2.523 ? ? 1 ? ? ? ? ? BA ? bmse010350 2 28 ? 1 1 1 1 1 H43 H 1 2.523 ? ? 1 ? ? ? ? ? BA ? bmse010350 2 29 ? 1 1 1 1 1 H46 H 1 2.941 ? ? 1 ? ? ? ? ? A1 ? bmse010350 2 30 ? 1 1 1 1 1 H47 H 1 3.077 ? ? 1 ? ? ? ? ? A2 ? bmse010350 2 31 ? 1 1 1 1 1 H51 H 1 3.392 ? ? 1 ? ? ? ? ? G1 ? bmse010350 2 32 ? 1 1 1 1 1 H52 H 1 3.483 ? ? 1 ? ? ? ? ? G2 ? bmse010350 2 33 ? 1 1 1 1 1 H54 H 1 3.5 ? ? 1 ? ? ? ? ? GOH ? bmse010350 2 34 ? 1 1 1 1 1 H31 H 1 3.809 ? ? 1 ? ? ? ? ? AOMe ? bmse010350 2 35 ? 1 1 1 1 1 H32 H 1 3.809 ? ? 1 ? ? ? ? ? AOMe ? bmse010350 2 36 ? 1 1 1 1 1 H33 H 1 3.809 ? ? 1 ? ? ? ? ? AOMe ? bmse010350 2 37 ? 1 1 1 1 1 H34 H 1 3.817 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 2 38 ? 1 1 1 1 1 H35 H 1 3.817 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 2 39 ? 1 1 1 1 1 H36 H 1 3.817 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 2 40 ? 1 1 1 1 1 H39 H 1 3.817 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 2 41 ? 1 1 1 1 1 H37 H 1 3.817 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 2 42 ? 1 1 1 1 1 H38 H 1 3.817 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 2 43 ? 1 1 1 1 1 H53 H 1 4.128 ? ? 1 ? ? ? ? ? B ? bmse010350 2 44 ? 1 1 1 1 1 H49 H 1 6.540 ? ? 1 ? ? ? ? ? B2 ? bmse010350 2 45 ? 1 1 1 1 1 H50 H 1 6.540 ? ? 1 ? ? ? ? ? B6 ? bmse010350 2 46 ? 1 1 1 1 1 H44 H 1 6.711 ? ? 1 ? ? ? ? ? A6 ? bmse010350 2 47 ? 1 1 1 1 1 H45 H 1 6.740 ? ? 1 ? ? ? ? ? A5 ? bmse010350 2 48 ? 1 1 1 1 1 H48 H 1 6.892 ? ? 1 ? ? ? ? ? A2 ? bmse010350 2 49 ? 1 1 1 1 1 H55 H 1 7.349 ? ? 1 ? ? ? ? ? ArOH ? bmse010350 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 bmse010350 _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 bmse010350 3 6 '1D 13C' 3 $sample_3 bmse010350 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 ? ? bmse010350 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 13.73 ? ? 1 ? ? ? ? ? BG ? bmse010350 3 2 ? 1 1 1 1 1 C5 C 13 24.10 ? ? 1 ? ? ? ? ? BB ? bmse010350 3 3 ? 1 1 1 1 1 C9 C 13 36.86 ? ? 1 ? ? ? ? ? A ? bmse010350 3 4 ? 1 1 1 1 1 C6 C 13 37.64 ? ? 1 ? ? ? ? ? BA ? bmse010350 3 5 ? 1 1 1 1 1 C2 C 13 55.51 ? ? 1 ? ? ? ? ? AOMe ? bmse010350 3 6 ? 1 1 1 1 1 C3 C 13 55.81 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 3 7 ? 1 1 1 1 1 C4 C 13 55.81 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 3 8 ? 1 1 1 1 1 C13 C 13 61.65 ? ? 1 ? ? ? ? ? G ? bmse010350 3 9 ? 1 1 1 1 1 C16 C 13 83.39 ? ? 1 ? ? ? ? ? B ? bmse010350 3 10 ? 1 1 1 1 1 C11 C 13 105.58 ? ? 1 ? ? ? ? ? B2 ? bmse010350 3 11 ? 1 1 1 1 1 C12 C 13 105.58 ? ? 1 ? ? ? ? ? B6 ? bmse010350 3 12 ? 1 1 1 1 1 C10 C 13 113.58 ? ? 1 ? ? ? ? ? A2 ? bmse010350 3 13 ? 1 1 1 1 1 C8 C 13 115.06 ? ? 1 ? ? ? ? ? A5 ? bmse010350 3 14 ? 1 1 1 1 1 C7 C 13 121.64 ? ? 1 ? ? ? ? ? A6 ? bmse010350 3 15 ? 1 1 1 1 1 C15 C 13 129.36 ? ? 1 ? ? ? ? ? A1 ? bmse010350 3 16 ? 1 1 1 1 1 C21 C 13 133.46 ? ? 1 ? ? ? ? ? B4 ? bmse010350 3 17 ? 1 1 1 1 1 C14 C 13 137.62 ? ? 1 ? ? ? ? ? B1 ? bmse010350 3 18 ? 1 1 1 1 1 C17 C 13 144.60 ? ? 1 ? ? ? ? ? A4 ? bmse010350 3 19 ? 1 1 1 1 1 C21 C 13 147.11 ? ? 1 ? ? ? ? ? A3 ? bmse010350 3 20 ? 1 1 1 1 1 C19 C 13 152.76 ? ? 1 ? ? ? ? ? B3 ? bmse010350 3 21 ? 1 1 1 1 1 C20 C 13 152.76 ? ? 1 ? ? ? ? ? B5 ? bmse010350 3 22 ? 1 1 1 1 1 H28 H 1 0.886 ? ? 1 ? ? ? ? ? BG ? bmse010350 3 23 ? 1 1 1 1 1 H29 H 1 0.886 ? ? 1 ? ? ? ? ? BG ? bmse010350 3 24 ? 1 1 1 1 1 H30 H 1 0.886 ? ? 1 ? ? ? ? ? BG ? bmse010350 3 25 ? 1 1 1 1 1 H40 H 1 1.573 ? ? 1 ? ? ? ? ? BB ? bmse010350 3 26 ? 1 1 1 1 1 H41 H 1 1.573 ? ? 1 ? ? ? ? ? BB ? bmse010350 3 27 ? 1 1 1 1 1 H42 H 1 2.753 ? ? 1 ? ? ? ? ? BA ? bmse010350 3 28 ? 1 1 1 1 1 H43 H 1 2.753 ? ? 1 ? ? ? ? ? BA ? bmse010350 3 29 ? 1 1 1 1 1 H46 H 1 2.871 ? ? 1 ? ? ? ? ? A1 ? bmse010350 3 30 ? 1 1 1 1 1 H47 H 1 3.35 ? ? 1 ? ? ? ? ? A2 ? bmse010350 3 31 ? 1 1 1 1 1 H51 H 1 3.35 ? ? 1 ? ? ? ? ? G1 ? bmse010350 3 32 ? 1 1 1 1 1 H52 H 1 3.35 ? ? 1 ? ? ? ? ? G2 ? bmse010350 3 33 ? 1 1 1 1 1 H54 H 1 3.35 ? ? 1 ? ? ? ? ? GOH ? bmse010350 3 34 ? 1 1 1 1 1 H31 H 1 3.35 ? ? 1 ? ? ? ? ? AOMe ? bmse010350 3 35 ? 1 1 1 1 1 H32 H 1 3.35 ? ? 1 ? ? ? ? ? AOMe ? bmse010350 3 36 ? 1 1 1 1 1 H33 H 1 3.35 ? ? 1 ? ? ? ? ? AOMe ? bmse010350 3 37 ? 1 1 1 1 1 H34 H 1 3.708 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 3 38 ? 1 1 1 1 1 H35 H 1 3.708 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 3 39 ? 1 1 1 1 1 H36 H 1 3.708 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 3 40 ? 1 1 1 1 1 H39 H 1 3.708 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 3 41 ? 1 1 1 1 1 H37 H 1 3.708 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 3 42 ? 1 1 1 1 1 H38 H 1 3.708 ? ? 1 ? ? ? ? ? BOMe ? bmse010350 3 43 ? 1 1 1 1 1 H53 H 1 4.068 ? ? 1 ? ? ? ? ? B ? bmse010350 3 44 ? 1 1 1 1 1 H49 H 1 6.465 ? ? 1 ? ? ? ? ? B2 ? bmse010350 3 45 ? 1 1 1 1 1 H50 H 1 6.465 ? ? 1 ? ? ? ? ? B6 ? bmse010350 3 46 ? 1 1 1 1 1 H44 H 1 6.583 ? ? 1 ? ? ? ? ? A6 ? bmse010350 3 47 ? 1 1 1 1 1 H45 H 1 6.641 ? ? 1 ? ? ? ? ? A5 ? bmse010350 3 48 ? 1 1 1 1 1 H48 H 1 6.763 ? ? 1 ? ? ? ? ? A2 ? bmse010350 3 49 ? 1 1 1 1 1 H55 H 1 8.634 ? ? 1 ? ? ? ? ? ArOH ? bmse010350 3 stop_ save_