################################### # 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 bmse010434 _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 bmse010434 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 ? ? bmse010434 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 C1 C 13 20.69 ? ? 1 ? ? ? GAcMe ? bmse010434 1 2 1 1 1 C2 C 13 20.69 ? ? 1 ? ? ? GAcMe ? bmse010434 1 3 1 1 1 C5 C 13 20.78 ? ? 4 ? ? ? AAcMe ? bmse010434 1 4 1 1 1 C6 C 13 20.85 ? ? 4 ? ? ? AAcMe ? bmse010434 1 5 1 1 1 C3 C 13 21.03 ? ? 1 ? ? ? 4AcMe ? bmse010434 1 6 1 1 1 C4 C 13 21.03 ? ? 1 ? ? ? 4AcMe ? bmse010434 1 7 1 1 1 C30 C 13 50.07 ? ? 1 ? ? ? BB ? bmse010434 1 8 1 1 1 C7 C 13 55.83 ? ? 4 ? ? ? OMe ? bmse010434 1 9 1 1 1 C8 C 13 55.94 ? ? 4 ? ? ? OMe ? bmse010434 1 10 1 1 1 C9 C 13 55.97 ? ? 4 ? ? ? OMe ? bmse010434 1 11 1 1 1 C20 C 13 62.52 ? ? 1 ? ? ? AG ? bmse010434 1 12 1 1 1 C19 C 13 64.29 ? ? 1 ? ? ? BG ? bmse010434 1 13 1 1 1 C39 C 13 73.72 ? ? 1 ? ? ? AA ? bmse010434 1 14 1 1 1 C38 C 13 75.07 ? ? 1 ? ? ? BA ? bmse010434 1 15 1 1 1 C20 C 13 80.01 ? ? 1 ? ? ? AB ? bmse010434 1 16 1 1 1 C17 C 13 111.36 ? ? 1 ? ? ? B2 ? bmse010434 1 17 1 1 1 C18 C 13 111.98 ? ? 1 ? ? ? A2 ? bmse010434 1 18 1 1 1 C16 C 13 113.12 ? ? 1 ? ? ? C2 ? bmse010434 1 19 1 1 1 C15 C 13 118.74 ? ? 1 ? ? ? B5 ? bmse010434 1 20 1 1 1 C11 C 13 119.48 ? ? 1 ? ? ? B6 ? bmse010434 1 21 1 1 1 C12 C 13 119.73 ? ? 1 ? ? ? A6 ? bmse010434 1 22 1 1 1 C10 C 13 121.22 ? ? 1 ? ? ? C6 ? bmse010434 1 23 1 1 1 C13 C 13 122.50 ? ? 1 ? ? ? C5 ? bmse010434 1 24 1 1 1 C14 C 13 122.62 ? ? 1 ? ? ? A5 ? bmse010434 1 25 1 1 1 C28 C 13 133.41 ? ? 1 ? ? ? B1 ? bmse010434 1 26 1 1 1 C29 C 13 135.34 ? ? 1 ? ? ? A1 ? bmse010434 1 27 1 1 1 C27 C 13 136.29 ? ? 1 ? ? ? C1 ? bmse010434 1 28 1 1 1 C31 C 13 139.06 ? ? 1 ? ? ? C4 ? bmse010434 1 29 1 1 1 C32 C 13 139.82 ? ? 1 ? ? ? A4 ? bmse010434 1 30 1 1 1 C33 C 13 147.00 ? ? 1 ? ? ? B4 ? bmse010434 1 31 1 1 1 C36 C 13 150.75 ? ? 1 ? ? ? B3 ? bmse010434 1 32 1 1 1 C34 C 13 150.80 ? ? 1 ? ? ? C3 ? bmse010434 1 33 1 1 1 C35 C 13 151.02 ? ? 1 ? ? ? A3 ? bmse010434 1 34 1 1 1 C23 C 13 168.84 ? ? 4 ? ? ? 4AcC=O ? bmse010434 1 35 1 1 1 C24 C 13 168.90 ? ? 4 ? ? ? 4AcC=O ? bmse010434 1 36 1 1 1 C25 C 13 169.55 ? ? 4 ? ? ? AAcC=O ? bmse010434 1 37 1 1 1 C26 C 13 169.78 ? ? 4 ? ? ? AAcC=O ? bmse010434 1 38 1 1 1 C21 C 13 170.74 ? ? 4 ? ? ? GAcC=O ? bmse010434 1 39 1 1 1 C22 C 13 170.80 ? ? 4 ? ? ? GAcC=O ? bmse010434 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 3 bmse010434 1 1 4 bmse010434 1 2 8 bmse010434 1 2 9 bmse010434 1 2 10 bmse010434 1 3 34 bmse010434 1 3 35 bmse010434 1 4 36 bmse010434 1 4 37 bmse010434 1 5 38 bmse010434 1 5 39 bmse010434 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 bmse010434 _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 bmse010434 2 3 '1D 13C' 2 $sample_2 bmse010434 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 ? ? bmse010434 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 C1 C 13 20.49 ? ? 1 ? ? ? GAcMe ? bmse010434 2 2 1 1 1 C2 C 13 20.49 ? ? 1 ? ? ? GAcMe ? bmse010434 2 3 1 1 1 C5 C 13 20.62 ? ? 4 ? ? ? AAcMe ? bmse010434 2 4 1 1 1 C6 C 13 20.69 ? ? 4 ? ? ? AAcMe ? bmse010434 2 5 1 1 1 C3 C 13 20.87 ? ? 1 ? ? ? 4AcMe ? bmse010434 2 6 1 1 1 C4 C 13 20.87 ? ? 1 ? ? ? 4AcMe ? bmse010434 2 7 1 1 1 C30 C 13 50.96 ? ? 1 ? ? ? BB ? bmse010434 2 8 1 1 1 C7 C 13 56.25 ? ? 4 ? ? ? OMe ? bmse010434 2 9 1 1 1 C8 C 13 56.25 ? ? 4 ? ? ? OMe ? bmse010434 2 10 1 1 1 C9 C 13 56.30 ? ? 4 ? ? ? OMe ? bmse010434 2 11 1 1 1 C20 C 13 63.04 ? ? 1 ? ? ? AG ? bmse010434 2 12 1 1 1 C19 C 13 65.05 ? ? 1 ? ? ? BG ? bmse010434 2 13 1 1 1 C39 C 13 74.55 ? ? 1 ? ? ? AA ? bmse010434 2 14 1 1 1 C38 C 13 75.70 ? ? 1 ? ? ? BA ? bmse010434 2 15 1 1 1 C20 C 13 80.16 ? ? 1 ? ? ? AB ? bmse010434 2 16 1 1 1 C17 C 13 112.43 ? ? 1 ? ? ? B2 ? bmse010434 2 17 1 1 1 C18 C 13 112.78 ? ? 1 ? ? ? A2 ? bmse010434 2 18 1 1 1 C16 C 13 114.34 ? ? 1 ? ? ? C2 ? bmse010434 2 19 1 1 1 C15 C 13 118.93 ? ? 1 ? ? ? B5 ? bmse010434 2 20 1 1 1 C11 C 13 120.14 ? ? 1 ? ? ? B6 ? bmse010434 2 21 1 1 1 C12 C 13 120.46 ? ? 1 ? ? ? A6 ? bmse010434 2 22 1 1 1 C10 C 13 122.10 ? ? 1 ? ? ? C6 ? bmse010434 2 23 1 1 1 C13 C 13 123.13 ? ? 1 ? ? ? C5 ? bmse010434 2 24 1 1 1 C14 C 13 123.36 ? ? 1 ? ? ? A5 ? bmse010434 2 25 1 1 1 C28 C 13 134.76 ? ? 1 ? ? ? B1 ? bmse010434 2 26 1 1 1 C29 C 13 136.60 ? ? 1 ? ? ? A1 ? bmse010434 2 27 1 1 1 C27 C 13 137.84 ? ? 1 ? ? ? C1 ? bmse010434 2 28 1 1 1 C31 C 13 140.02 ? ? 1 ? ? ? C4 ? bmse010434 2 29 1 1 1 C32 C 13 140.80 ? ? 1 ? ? ? A4 ? bmse010434 2 30 1 1 1 C33 C 13 147.92 ? ? 1 ? ? ? B4 ? bmse010434 2 31 1 1 1 C36 C 13 151.55 ? ? 1 ? ? ? B3 ? bmse010434 2 32 1 1 1 C34 C 13 151.83 ? ? 1 ? ? ? C3 ? bmse010434 2 33 1 1 1 C35 C 13 152.11 ? ? 1 ? ? ? A3 ? bmse010434 2 34 1 1 1 C23 C 13 168.92 ? ? 4 ? ? ? 4AcC=O ? bmse010434 2 35 1 1 1 C24 C 13 168.98 ? ? 4 ? ? ? 4AcC=O ? bmse010434 2 36 1 1 1 C25 C 13 169.93 ? ? 1 ? ? ? AAcC=O ? bmse010434 2 37 1 1 1 C26 C 13 169.93 ? ? 1 ? ? ? AAcC=O ? bmse010434 2 38 1 1 1 C21 C 13 170.75 ? ? 1 ? ? ? GAcC=O ? bmse010434 2 39 1 1 1 C22 C 13 170.75 ? ? 1 ? ? ? GAcC=O ? bmse010434 2 40 1 1 1 H58 H 1 1.95 ? ? 1 ? ? ? GAcMe ? bmse010434 2 41 1 1 1 H57 H 1 1.95 ? ? 1 ? ? ? GAcMe ? bmse010434 2 42 1 1 1 H56 H 1 1.95 ? ? 1 ? ? ? GAcMe ? bmse010434 2 43 1 1 1 H60 H 1 1.95 ? ? 1 ? ? ? GAcMe ? bmse010434 2 44 1 1 1 H59 H 1 1.95 ? ? 1 ? ? ? GAcMe ? bmse010434 2 45 1 1 1 H61 H 1 1.95 ? ? 1 ? ? ? GAcMe ? bmse010434 2 46 1 1 1 H69 H 1 2.07 ? ? 1 ? ? ? AAcMe ? bmse010434 2 47 1 1 1 H68 H 1 2.07 ? ? 1 ? ? ? AAcMe ? bmse010434 2 48 1 1 1 H70 H 1 2.07 ? ? 1 ? ? ? AAcMe ? bmse010434 2 49 1 1 1 H72 H 1 2.07 ? ? 1 ? ? ? AAcMe ? bmse010434 2 50 1 1 1 H71 H 1 2.07 ? ? 1 ? ? ? AAcMe ? bmse010434 2 51 1 1 1 H73 H 1 2.07 ? ? 1 ? ? ? AAcMe ? bmse010434 2 52 1 1 1 H63 H 1 2.15 ? ? 1 ? ? ? 4AcMe ? bmse010434 2 53 1 1 1 H62 H 1 2.15 ? ? 1 ? ? ? 4AcMe ? bmse010434 2 54 1 1 1 H64 H 1 2.15 ? ? 1 ? ? ? 4AcMe ? bmse010434 2 55 1 1 1 H67 H 1 2.15 ? ? 1 ? ? ? 4AcMe ? bmse010434 2 56 1 1 1 H66 H 1 2.15 ? ? 1 ? ? ? 4AcMe ? bmse010434 2 57 1 1 1 H65 H 1 2.15 ? ? 1 ? ? ? 4AcMe ? bmse010434 2 58 1 1 1 H96 H 1 3.50 ? ? 1 ? ? ? BB ? bmse010434 2 59 1 1 1 H75 H 1 3.74 ? ? 4 ? ? ? OMe ? bmse010434 2 60 1 1 1 H76 H 1 3.74 ? ? 4 ? ? ? OMe ? bmse010434 2 61 1 1 1 H74 H 1 3.74 ? ? 4 ? ? ? OMe ? bmse010434 2 62 1 1 1 H78 H 1 3.78 ? ? 4 ? ? ? OMe ? bmse010434 2 63 1 1 1 H79 H 1 3.78 ? ? 4 ? ? ? OMe ? bmse010434 2 64 1 1 1 H77 H 1 3.78 ? ? 4 ? ? ? OMe ? bmse010434 2 65 1 1 1 H82 H 1 3.83 ? ? 4 ? ? ? OMe ? bmse010434 2 66 1 1 1 H80 H 1 3.83 ? ? 4 ? ? ? OMe ? bmse010434 2 67 1 1 1 H81 H 1 3.83 ? ? 4 ? ? ? OMe ? bmse010434 2 68 1 1 1 H92 H 1 4.21 ? ? 1 ? ? ? BG1 ? bmse010434 2 69 1 1 1 H94 H 1 4.27 ? ? 1 ? ? ? AG1 ? bmse010434 2 70 1 1 1 H93 H 1 4.33 ? ? 1 ? ? ? BG2 ? bmse010434 2 71 1 1 1 H95 H 1 4.37 ? ? 1 ? ? ? AG2 ? bmse010434 2 72 1 1 1 H97 H 1 4.85 ? ? 1 ? ? ? AB ? bmse010434 2 73 1 1 1 H99 H 1 6.06 ? ? 1 ? ? ? AA ? bmse010434 2 74 1 1 1 H98 H 1 6.13 ? ? 1 ? ? ? BA ? bmse010434 2 75 1 1 1 H90 H 1 6.81 ? ? 1 ? ? ? B2 ? bmse010434 2 76 1 1 1 H84 H 1 6.82 ? ? 1 ? ? ? B6 ? bmse010434 2 77 1 1 1 H83 H 1 6.82 ? ? 1 ? ? ? C6 ? bmse010434 2 78 1 1 1 H88 H 1 6.96 ? ? 1 ? ? ? B5 ? bmse010434 2 79 1 1 1 H86 H 1 6.96 ? ? 1 ? ? ? C5 ? bmse010434 2 80 1 1 1 H89 H 1 7.02 ? ? 1 ? ? ? C2 ? bmse010434 2 81 1 1 1 H87 H 1 7.05 ? ? 1 ? ? ? A5 ? bmse010434 2 82 1 1 1 H85 H 1 7.05 ? ? 1 ? ? ? A6 ? bmse010434 2 83 1 1 1 H91 H 1 7.25 ? ? 1 ? ? ? A2 ? bmse010434 2 84 1 1 1 H91 H 1 7.26 ? ? 1 ? ? ? A2 ? bmse010434 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 3 bmse010434 2 1 4 bmse010434 2 2 8 bmse010434 2 2 9 bmse010434 2 2 10 bmse010434 2 3 34 bmse010434 2 3 35 bmse010434 2 4 59 bmse010434 2 4 60 bmse010434 2 4 61 bmse010434 2 4 62 bmse010434 2 4 63 bmse010434 2 4 64 bmse010434 2 4 65 bmse010434 2 4 66 bmse010434 2 4 67 bmse010434 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 bmse010434 _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 bmse010434 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 ? ? bmse010434 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 C1 C 13 20.35 ? ? 1 ? ? ? GAcMe ? bmse010434 3 2 1 1 1 C2 C 13 20.35 ? ? 1 ? ? ? GAcMe ? bmse010434 3 3 1 1 1 C5 C 13 20.35 ? ? 4 ? ? ? AAcMe ? bmse010434 3 4 1 1 1 C6 C 13 20.50 ? ? 4 ? ? ? AAcMe ? bmse010434 3 5 1 1 1 C3 C 13 20.61 ? ? 1 ? ? ? 4AcMe ? bmse010434 3 6 1 1 1 C4 C 13 20.61 ? ? 1 ? ? ? 4AcMe ? bmse010434 3 7 1 1 1 C30 C 13 49.13 ? ? 1 ? ? ? BB ? bmse010434 3 8 1 1 1 C7 C 13 55.63 ? ? 4 ? ? ? OMe ? bmse010434 3 9 1 1 1 C8 C 13 55.68 ? ? 4 ? ? ? OMe ? bmse010434 3 10 1 1 1 C9 C 13 55.72 ? ? 4 ? ? ? OMe ? bmse010434 3 11 1 1 1 C20 C 13 61.94 ? ? 1 ? ? ? AG ? bmse010434 3 12 1 1 1 C19 C 13 64.17 ? ? 1 ? ? ? BG ? bmse010434 3 13 1 1 1 C39 C 13 73.14 ? ? 1 ? ? ? AA ? bmse010434 3 14 1 1 1 C38 C 13 74.68 ? ? 1 ? ? ? BA ? bmse010434 3 15 1 1 1 C20 C 13 78.15 ? ? 1 ? ? ? AB ? bmse010434 3 16 1 1 1 C17 C 13 111.27 ? ? 1 ? ? ? B2 ? bmse010434 3 17 1 1 1 C18 C 13 111.68 ? ? 1 ? ? ? A2 ? bmse010434 3 18 1 1 1 C16 C 13 113.32 ? ? 1 ? ? ? C2 ? bmse010434 3 19 1 1 1 C15 C 13 116.97 ? ? 1 ? ? ? B5 ? bmse010434 3 20 1 1 1 C11 C 13 119.12 ? ? 1 ? ? ? B6 ? bmse010434 3 21 1 1 1 C12 C 13 119.40 ? ? 1 ? ? ? A6 ? bmse010434 3 22 1 1 1 C10 C 13 120.89 ? ? 1 ? ? ? C6 ? bmse010434 3 23 1 1 1 C13 C 13 122.19 ? ? 1 ? ? ? C5 ? bmse010434 3 24 1 1 1 C14 C 13 122.51 ? ? 1 ? ? ? A5 ? bmse010434 3 25 1 1 1 C28 C 13 133.13 ? ? 1 ? ? ? B1 ? bmse010434 3 26 1 1 1 C29 C 13 135.26 ? ? 1 ? ? ? A1 ? bmse010434 3 27 1 1 1 C27 C 13 137.02 ? ? 1 ? ? ? C1 ? bmse010434 3 28 1 1 1 C31 C 13 138.21 ? ? 1 ? ? ? C4 ? bmse010434 3 29 1 1 1 C32 C 13 139.10 ? ? 1 ? ? ? A4 ? bmse010434 3 30 1 1 1 C33 C 13 146.35 ? ? 1 ? ? ? B4 ? bmse010434 3 31 1 1 1 C36 C 13 149.81 ? ? 1 ? ? ? B3 ? bmse010434 3 32 1 1 1 C34 C 13 150.26 ? ? 1 ? ? ? C3 ? bmse010434 3 33 1 1 1 C35 C 13 150.57 ? ? 1 ? ? ? A3 ? bmse010434 3 34 1 1 1 C23 C 13 168.46 ? ? 1 ? ? ? 4AcC=O ? bmse010434 3 35 1 1 1 C24 C 13 168.46 ? ? 1 ? ? ? 4AcC=O ? bmse010434 3 36 1 1 1 C25 C 13 169.23 ? ? 4 ? ? ? AAcC=O ? bmse010434 3 37 1 1 1 C26 C 13 169.28 ? ? 4 ? ? ? AAcC=O ? bmse010434 3 38 1 1 1 C21 C 13 170.06 ? ? 1 ? ? ? GAcC=O ? bmse010434 3 39 1 1 1 C22 C 13 170.06 ? ? 1 ? ? ? GAcC=O ? bmse010434 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 3 bmse010434 3 1 4 bmse010434 3 2 8 bmse010434 3 2 9 bmse010434 3 2 10 bmse010434 3 3 36 bmse010434 3 3 37 bmse010434 3 stop_ save_