################################### # 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 bmse010325 _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 bmse010325 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 ? ? bmse010325 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 20.36 ? ? 4 ? ? ? ? ? AcMe ? bmse010325 1 2 ? 1 1 1 1 1 C3 C 13 21.02 ? ? 4 ? ? ? ? ? AcMe ? bmse010325 1 3 ? 1 1 1 1 1 C2 C 13 21.02 ? ? 1 ? ? ? ? ? AAcMe ? bmse010325 1 4 ? 1 1 1 1 1 C4 C 13 55.89 ? ? 4 ? ? ? ? ? OMe ? bmse010325 1 5 ? 1 1 1 1 1 C5 C 13 55.89 ? ? 4 ? ? ? ? ? OMe ? bmse010325 1 6 ? 1 1 1 1 1 C6 C 13 56.13 ? ? 4 ? ? ? ? ? OMe ? bmse010325 1 7 ? 1 1 1 1 1 C7 C 13 56.13 ? ? 4 ? ? ? ? ? OMe ? bmse010325 1 8 ? 1 1 1 1 1 C19 C 13 64.01 ? ? 1 ? ? ? ? ? G ? bmse010325 1 9 ? 1 1 1 1 1 C32 C 13 75.63 ? ? 1 ? ? ? ? ? A ? bmse010325 1 10 ? 1 1 1 1 1 C30 C 13 80.86 ? ? 1 ? ? ? ? ? B ? bmse010325 1 11 ? 1 1 1 1 1 C17 C 13 104.10 ? ? 1 ? ? ? ? ? A2 ? bmse010325 1 12 ? 1 1 1 1 1 C18 C 13 104.10 ? ? 1 ? ? ? ? ? A6 ? bmse010325 1 13 ? 1 1 1 1 1 C9 C 13 105.09 ? ? 1 ? ? ? ? ? B2 ? bmse010325 1 14 ? 1 1 1 1 1 C10 C 13 105.09 ? ? 1 ? ? ? ? ? B6 ? bmse010325 1 15 ? 1 1 1 1 1 C16 C 13 117.75 ? ? 1 ? ? ? ? ? CB ? bmse010325 1 16 ? 1 1 1 1 1 C14 C 13 122.09 ? ? 1 ? ? ? ? ? C3 ? bmse010325 1 17 ? 1 1 1 1 1 C15 C 13 122.09 ? ? 1 ? ? ? ? ? C5 ? bmse010325 1 18 ? 1 1 1 1 1 C8 C 13 123.74 ? ? 1 ? ? ? ? ? B1 ? bmse010325 1 19 ? 1 1 1 1 1 C34 C 13 128.57 ? ? 1 ? ? ? ? ? A4 ? bmse010325 1 20 ? 1 1 1 1 1 C11 C 13 129.19 ? ? 1 ? ? ? ? ? C2 ? bmse010325 1 21 ? 1 1 1 1 1 C12 C 13 129.19 ? ? 1 ? ? ? ? ? C6 ? bmse010325 1 22 ? 1 1 1 1 1 C23 C 13 131.92 ? ? 1 ? ? ? ? ? C1 ? bmse010325 1 23 ? 1 1 1 1 1 C33 C 13 135.42 ? ? 1 ? ? ? ? ? B4 ? bmse010325 1 24 ? 1 1 1 1 1 C24 C 13 136.56 ? ? 1 ? ? ? ? ? A1 ? bmse010325 1 25 ? 1 1 1 1 1 C13 C 13 143.86 ? ? 1 ? ? ? ? ? CA ? bmse010325 1 26 ? 1 1 1 1 1 C28 C 13 151.94 ? ? 1 ? ? ? ? ? A3 ? bmse010325 1 27 ? 1 1 1 1 1 C29 C 13 151.94 ? ? 1 ? ? ? ? ? A5 ? bmse010325 1 28 ? 1 1 1 1 1 C25 C 13 152.10 ? ? 1 ? ? ? ? ? C4 ? bmse010325 1 29 ? 1 1 1 1 1 C26 C 13 153.14 ? ? 1 ? ? ? ? ? B3 ? bmse010325 1 30 ? 1 1 1 1 1 C27 C 13 153.14 ? ? 1 ? ? ? ? ? B5 ? bmse010325 1 31 ? 1 1 1 1 1 C31 C 13 166.24 ? ? 1 ? ? ? ? ? CG ? bmse010325 1 32 ? 1 1 1 1 1 C20 C 13 168.45 ? ? 4 ? ? ? ? ? AcC=O ? bmse010325 1 33 ? 1 1 1 1 1 C21 C 13 169.05 ? ? 4 ? ? ? ? ? AcC=O ? bmse010325 1 34 ? 1 1 1 1 1 C22 C 13 169.68 ? ? 4 ? ? ? ? ? AcC=O ? bmse010325 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 bmse010325 1 1 2 bmse010325 1 2 4 bmse010325 1 2 5 bmse010325 1 2 6 bmse010325 1 2 7 bmse010325 1 3 32 bmse010325 1 3 33 bmse010325 1 3 34 bmse010325 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 bmse010325 _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 bmse010325 2 3 '1D 13C' 2 $sample_2 bmse010325 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 ? ? bmse010325 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 20.23 ? ? 4 ? ? ? ? ? AcMe ? bmse010325 2 2 ? 1 1 1 1 1 C3 C 13 20.95 ? ? 4 ? ? ? ? ? AcMe ? bmse010325 2 3 ? 1 1 1 1 1 C2 C 13 20.95 ? ? 1 ? ? ? ? ? AAcMe ? bmse010325 2 4 ? 1 1 1 1 1 C4 C 13 56.35 ? ? 4 ? ? ? ? ? OMe ? bmse010325 2 5 ? 1 1 1 1 1 C5 C 13 56.35 ? ? 4 ? ? ? ? ? OMe ? bmse010325 2 6 ? 1 1 1 1 1 C6 C 13 56.49 ? ? 4 ? ? ? ? ? OMe ? bmse010325 2 7 ? 1 1 1 1 1 C7 C 13 56.49 ? ? 4 ? ? ? ? ? OMe ? bmse010325 2 8 ? 1 1 1 1 1 C19 C 13 64.66 ? ? 1 ? ? ? ? ? G ? bmse010325 2 9 ? 1 1 1 1 1 C32 C 13 76.79 ? ? 1 ? ? ? ? ? A ? bmse010325 2 10 ? 1 1 1 1 1 C30 C 13 81.83 ? ? 1 ? ? ? ? ? B ? bmse010325 2 11 ? 1 1 1 1 1 C17 C 13 104.92 ? ? 1 ? ? ? ? ? A2 ? bmse010325 2 12 ? 1 1 1 1 1 C18 C 13 104.92 ? ? 1 ? ? ? ? ? A6 ? bmse010325 2 13 ? 1 1 1 1 1 C9 C 13 106.22 ? ? 1 ? ? ? ? ? B2 ? bmse010325 2 14 ? 1 1 1 1 1 C10 C 13 106.22 ? ? 1 ? ? ? ? ? B6 ? bmse010325 2 15 ? 1 1 1 1 1 C16 C 13 118.88 ? ? 1 ? ? ? ? ? CB ? bmse010325 2 16 ? 1 1 1 1 1 C14 C 13 123.20 ? ? 1 ? ? ? ? ? C3 ? bmse010325 2 17 ? 1 1 1 1 1 C15 C 13 123.20 ? ? 1 ? ? ? ? ? C5 ? bmse010325 2 18 ? 1 1 1 1 1 C8 C 13 124.47 ? ? 1 ? ? ? ? ? B1 ? bmse010325 2 19 ? 1 1 1 1 1 C34 C 13 129.54 ? ? 1 ? ? ? ? ? A4 ? bmse010325 2 20 ? 1 1 1 1 1 C11 C 13 130.22 ? ? 1 ? ? ? ? ? C2 ? bmse010325 2 21 ? 1 1 1 1 1 C12 C 13 130.22 ? ? 1 ? ? ? ? ? C6 ? bmse010325 2 22 ? 1 1 1 1 1 C23 C 13 132.90 ? ? 1 ? ? ? ? ? C1 ? bmse010325 2 23 ? 1 1 1 1 1 C33 C 13 136.76 ? ? 1 ? ? ? ? ? B4 ? bmse010325 2 24 ? 1 1 1 1 1 C24 C 13 137.85 ? ? 1 ? ? ? ? ? A1 ? bmse010325 2 25 ? 1 1 1 1 1 C13 C 13 144.48 ? ? 1 ? ? ? ? ? CA ? bmse010325 2 26 ? 1 1 1 1 1 C28 C 13 153.07 ? ? 1 ? ? ? ? ? A3 ? bmse010325 2 27 ? 1 1 1 1 1 C29 C 13 153.07 ? ? 1 ? ? ? ? ? A5 ? bmse010325 2 28 ? 1 1 1 1 1 C25 C 13 153.46 ? ? 1 ? ? ? ? ? C4 ? bmse010325 2 29 ? 1 1 1 1 1 C26 C 13 154.19 ? ? 1 ? ? ? ? ? B3 ? bmse010325 2 30 ? 1 1 1 1 1 C27 C 13 154.19 ? ? 1 ? ? ? ? ? B5 ? bmse010325 2 31 ? 1 1 1 1 1 C31 C 13 166.62 ? ? 1 ? ? ? ? ? CG ? bmse010325 2 32 ? 1 1 1 1 1 C20 C 13 168.46 ? ? 4 ? ? ? ? ? AcC=O ? bmse010325 2 33 ? 1 1 1 1 1 C21 C 13 169.45 ? ? 4 ? ? ? ? ? AcC=O ? bmse010325 2 34 ? 1 1 1 1 1 C22 C 13 169.93 ? ? 4 ? ? ? ? ? AcC=O ? bmse010325 2 35 ? 1 1 1 1 1 H51 H 1 1.97 ? ? 1 ? ? ? ? ? AAcMe ? bmse010325 2 36 ? 1 1 1 1 1 H53 H 1 1.97 ? ? 1 ? ? ? ? ? AAcMe ? bmse010325 2 37 ? 1 1 1 1 1 H52 H 1 1.97 ? ? 1 ? ? ? ? ? AAcMe ? bmse010325 2 38 ? 1 1 1 1 1 H49 H 1 2.02 ? ? 4 ? ? ? ? ? AcMe ? bmse010325 2 39 ? 1 1 1 1 1 H50 H 1 2.02 ? ? 4 ? ? ? ? ? AcMe ? bmse010325 2 40 ? 1 1 1 1 1 H48 H 1 2.02 ? ? 4 ? ? ? ? ? AcMe ? bmse010325 2 41 ? 1 1 1 1 1 H54 H 1 2.27 ? ? 4 ? ? ? ? ? AcMe ? bmse010325 2 42 ? 1 1 1 1 1 H56 H 1 2.27 ? ? 4 ? ? ? ? ? AcMe ? bmse010325 2 43 ? 1 1 1 1 1 H55 H 1 2.27 ? ? 4 ? ? ? ? ? AcMe ? bmse010325 2 44 ? 1 1 1 1 1 H57 H 1 3.78 ? ? 4 ? ? ? ? ? OMe ? bmse010325 2 45 ? 1 1 1 1 1 H59 H 1 3.78 ? ? 4 ? ? ? ? ? OMe ? bmse010325 2 46 ? 1 1 1 1 1 H58 H 1 3.78 ? ? 4 ? ? ? ? ? OMe ? bmse010325 2 47 ? 1 1 1 1 1 H61 H 1 3.78 ? ? 4 ? ? ? ? ? OMe ? bmse010325 2 48 ? 1 1 1 1 1 H60 H 1 3.78 ? ? 4 ? ? ? ? ? OMe ? bmse010325 2 49 ? 1 1 1 1 1 H62 H 1 3.78 ? ? 4 ? ? ? ? ? OMe ? bmse010325 2 50 ? 1 1 1 1 1 H65 H 1 3.79 ? ? 4 ? ? ? ? ? OMe ? bmse010325 2 51 ? 1 1 1 1 1 H64 H 1 3.79 ? ? 4 ? ? ? ? ? OMe ? bmse010325 2 52 ? 1 1 1 1 1 H63 H 1 3.79 ? ? 4 ? ? ? ? ? OMe ? bmse010325 2 53 ? 1 1 1 1 1 H68 H 1 3.79 ? ? 4 ? ? ? ? ? OMe ? bmse010325 2 54 ? 1 1 1 1 1 H67 H 1 3.79 ? ? 4 ? ? ? ? ? OMe ? bmse010325 2 55 ? 1 1 1 1 1 H66 H 1 3.79 ? ? 4 ? ? ? ? ? OMe ? bmse010325 2 56 ? 1 1 1 1 1 H80 H 1 4.07 ? ? 1 ? ? ? ? ? G1 ? bmse010325 2 57 ? 1 1 1 1 1 H81 H 1 4.41 ? ? 1 ? ? ? ? ? G2 ? bmse010325 2 58 ? 1 1 1 1 1 H82 H 1 4.68 ? ? 1 ? ? ? ? ? B ? bmse010325 2 59 ? 1 1 1 1 1 H83 H 1 6.18 ? ? 1 ? ? ? ? ? A ? bmse010325 2 60 ? 1 1 1 1 1 H77 H 1 6.56 ? ? 1 ? ? ? ? ? CB ? bmse010325 2 61 ? 1 1 1 1 1 H70 H 1 6.66 ? ? 1 ? ? ? ? ? B2 ? bmse010325 2 62 ? 1 1 1 1 1 H71 H 1 6.66 ? ? 1 ? ? ? ? ? B6 ? bmse010325 2 63 ? 1 1 1 1 1 H78 H 1 6.86 ? ? 1 ? ? ? ? ? A2 ? bmse010325 2 64 ? 1 1 1 1 1 H79 H 1 6.86 ? ? 1 ? ? ? ? ? A6 ? bmse010325 2 65 ? 1 1 1 1 1 H69 H 1 6.99 ? ? 1 ? ? ? ? ? B1 ? bmse010325 2 66 ? 1 1 1 1 1 H75 H 1 7.19 ? ? 1 ? ? ? ? ? C3 ? bmse010325 2 67 ? 1 1 1 1 1 H76 H 1 7.19 ? ? 1 ? ? ? ? ? C5 ? bmse010325 2 68 ? 1 1 1 1 1 H74 H 1 7.55 ? ? 1 ? ? ? ? ? CA ? bmse010325 2 69 ? 1 1 1 1 1 H72 H 1 7.72 ? ? 1 ? ? ? ? ? C2 ? bmse010325 2 70 ? 1 1 1 1 1 H73 H 1 7.72 ? ? 1 ? ? ? ? ? C6 ? bmse010325 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 bmse010325 2 1 2 bmse010325 2 2 4 bmse010325 2 2 5 bmse010325 2 2 6 bmse010325 2 2 7 bmse010325 2 3 32 bmse010325 2 3 33 bmse010325 2 3 34 bmse010325 2 4 38 bmse010325 2 4 39 bmse010325 2 4 40 bmse010325 2 4 41 bmse010325 2 4 42 bmse010325 2 4 43 bmse010325 2 5 44 bmse010325 2 5 45 bmse010325 2 5 46 bmse010325 2 5 47 bmse010325 2 5 48 bmse010325 2 5 49 bmse010325 2 5 50 bmse010325 2 5 51 bmse010325 2 5 52 bmse010325 2 5 53 bmse010325 2 5 54 bmse010325 2 5 55 bmse010325 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 bmse010325 _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 bmse010325 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 ? ? bmse010325 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 20.15 ? ? 4 ? ? ? ? ? AcMe ? bmse010325 3 2 ? 1 1 1 1 1 C3 C 13 20.75 ? ? 4 ? ? ? ? ? AcMe ? bmse010325 3 3 ? 1 1 1 1 1 C2 C 13 20.88 ? ? 1 ? ? ? ? ? AAcMe ? bmse010325 3 4 ? 1 1 1 1 1 C4 C 13 55.80 ? ? 4 ? ? ? ? ? OMe ? bmse010325 3 5 ? 1 1 1 1 1 C5 C 13 55.80 ? ? 4 ? ? ? ? ? OMe ? bmse010325 3 6 ? 1 1 1 1 1 C6 C 13 56.01 ? ? 4 ? ? ? ? ? OMe ? bmse010325 3 7 ? 1 1 1 1 1 C7 C 13 56.01 ? ? 4 ? ? ? ? ? OMe ? bmse010325 3 8 ? 1 1 1 1 1 C19 C 13 63.72 ? ? 1 ? ? ? ? ? G ? bmse010325 3 9 ? 1 1 1 1 1 C32 C 13 75.97 ? ? 1 ? ? ? ? ? A ? bmse010325 3 10 ? 1 1 1 1 1 C30 C 13 80.62 ? ? 1 ? ? ? ? ? B ? bmse010325 3 11 ? 1 1 1 1 1 C17 C 13 103.89 ? ? 1 ? ? ? ? ? A2 ? bmse010325 3 12 ? 1 1 1 1 1 C18 C 13 103.89 ? ? 1 ? ? ? ? ? A6 ? bmse010325 3 13 ? 1 1 1 1 1 C9 C 13 105.29 ? ? 1 ? ? ? ? ? B2 ? bmse010325 3 14 ? 1 1 1 1 1 C10 C 13 105.29 ? ? 1 ? ? ? ? ? B6 ? bmse010325 3 15 ? 1 1 1 1 1 C16 C 13 117.82 ? ? 1 ? ? ? ? ? CB ? bmse010325 3 16 ? 1 1 1 1 1 C14 C 13 122.43 ? ? 1 ? ? ? ? ? C3 ? bmse010325 3 17 ? 1 1 1 1 1 C15 C 13 122.43 ? ? 1 ? ? ? ? ? C5 ? bmse010325 3 18 ? 1 1 1 1 1 C8 C 13 123.68 ? ? 1 ? ? ? ? ? B1 ? bmse010325 3 19 ? 1 1 1 1 1 C34 C 13 127.74 ? ? 1 ? ? ? ? ? A4 ? bmse010325 3 20 ? 1 1 1 1 1 C11 C 13 129.68 ? ? 1 ? ? ? ? ? C2 ? bmse010325 3 21 ? 1 1 1 1 1 C12 C 13 129.68 ? ? 1 ? ? ? ? ? C6 ? bmse010325 3 22 ? 1 1 1 1 1 C23 C 13 131.66 ? ? 1 ? ? ? ? ? C1 ? bmse010325 3 23 ? 1 1 1 1 1 C33 C 13 135.61 ? ? 1 ? ? ? ? ? B4 ? bmse010325 3 24 ? 1 1 1 1 1 C24 C 13 136.15 ? ? 1 ? ? ? ? ? A1 ? bmse010325 3 25 ? 1 1 1 1 1 C13 C 13 143.76 ? ? 1 ? ? ? ? ? CA ? bmse010325 3 26 ? 1 1 1 1 1 C28 C 13 151.55 ? ? 1 ? ? ? ? ? A3 ? bmse010325 3 27 ? 1 1 1 1 1 C29 C 13 151.55 ? ? 1 ? ? ? ? ? A5 ? bmse010325 3 28 ? 1 1 1 1 1 C25 C 13 152.09 ? ? 1 ? ? ? ? ? C4 ? bmse010325 3 29 ? 1 1 1 1 1 C26 C 13 152.69 ? ? 1 ? ? ? ? ? B3 ? bmse010325 3 30 ? 1 1 1 1 1 C27 C 13 152.69 ? ? 1 ? ? ? ? ? B5 ? bmse010325 3 31 ? 1 1 1 1 1 C31 C 13 165.86 ? ? 1 ? ? ? ? ? CG ? bmse010325 3 32 ? 1 1 1 1 1 C20 C 13 168.06 ? ? 4 ? ? ? ? ? AcC=O ? bmse010325 3 33 ? 1 1 1 1 1 C21 C 13 169.06 ? ? 4 ? ? ? ? ? AcC=O ? bmse010325 3 34 ? 1 1 1 1 1 C22 C 13 169.44 ? ? 4 ? ? ? ? ? AcC=O ? bmse010325 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 bmse010325 3 1 2 bmse010325 3 2 4 bmse010325 3 2 5 bmse010325 3 2 6 bmse010325 3 2 7 bmse010325 3 3 32 bmse010325 3 3 33 bmse010325 3 3 34 bmse010325 3 stop_ save_