################################### # 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 bmse010489 _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 bmse010489 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 ? ? bmse010489 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 C2 C 13 21.08 ? ? 1 ? ? ? C4AcMe ? bmse010489 1 2 1 1 1 C1 C 13 21.08 ? ? 1 ? ? ? D4AcMe ? bmse010489 1 3 1 1 1 C36 C 13 50.45 ? ? 1 ? ? ? B ? bmse010489 1 4 1 1 1 C4 C 13 55.97 ? ? 1 ? ? ? A3OMe ? bmse010489 1 5 1 1 1 C3 C 13 56.00 ? ? 1 ? ? ? A4OMe ? bmse010489 1 6 1 1 1 C5 C 13 56.13 ? ? 1 ? ? ? B3OMe ? bmse010489 1 7 1 1 1 C22 C 13 65.31 ? ? 1 ? ? ? BG ? bmse010489 1 8 1 1 1 C26 C 13 65.56 ? ? 1 ? ? ? G ? bmse010489 1 9 1 1 1 C42 C 13 88.94 ? ? 1 ? ? ? A ? bmse010489 1 10 1 1 1 C25 C 13 109.53 ? ? 1 ? ? ? A2 ? bmse010489 1 11 1 1 1 C24 C 13 110.96 ? ? 1 ? ? ? B2 ? bmse010489 1 12 1 1 1 C19 C 13 111.26 ? ? 1 ? ? ? A5 ? bmse010489 1 13 1 1 1 C23 C 13 115.41 ? ? 1 ? ? ? B6 ? bmse010489 1 14 1 1 1 C20 C 13 117.59 ? ? 1 ? ? ? DB ? bmse010489 1 15 1 1 1 C21 C 13 118.21 ? ? 1 ? ? ? CB ? bmse010489 1 16 1 1 1 C14 C 13 118.94 ? ? 1 ? ? ? A6 ? bmse010489 1 17 1 1 1 C6 C 13 121.34 ? ? 1 ? ? ? BB ? bmse010489 1 18 1 1 1 C15 C 13 122.14 ? ? 3 ? ? ? D3 ? bmse010489 1 19 1 1 1 C16 C 13 122.14 ? ? 3 ? ? ? D5 ? bmse010489 1 20 1 1 1 C17 C 13 122.19 ? ? 1 ? ? ? C3 ? bmse010489 1 21 1 1 1 C18 C 13 122.19 ? ? 1 ? ? ? C5 ? bmse010489 1 22 1 1 1 C35 C 13 127.79 ? ? 1 ? ? ? B5 ? bmse010489 1 23 1 1 1 C10 C 13 129.21 ? ? 3 ? ? ? C2 ? bmse010489 1 24 1 1 1 C11 C 13 129.21 ? ? 3 ? ? ? C6 ? bmse010489 1 25 1 1 1 C8 C 13 129.42 ? ? 3 ? ? ? D2 ? bmse010489 1 26 1 1 1 C9 C 13 129.42 ? ? 3 ? ? ? D6 ? bmse010489 1 27 1 1 1 C31 C 13 130.66 ? ? 1 ? ? ? B1 ? bmse010489 1 28 1 1 1 C29 C 13 131.92 ? ? 1 ? ? ? D1 ? bmse010489 1 29 1 1 1 C30 C 13 132.16 ? ? 1 ? ? ? C1 ? bmse010489 1 30 1 1 1 C32 C 13 132.96 ? ? 1 ? ? ? A1 ? bmse010489 1 31 1 1 1 C7 C 13 134.47 ? ? 1 ? ? ? BA ? bmse010489 1 32 1 1 1 C13 C 13 143.91 ? ? 1 ? ? ? CA ? bmse010489 1 33 1 1 1 C12 C 13 144.39 ? ? 1 ? ? ? DA ? bmse010489 1 34 1 1 1 C39 C 13 144.53 ? ? 1 ? ? ? B3 ? bmse010489 1 35 1 1 1 C43 C 13 148.45 ? ? 1 ? ? ? B4 ? bmse010489 1 36 1 1 1 C38 C 13 149.36 ? ? 1 ? ? ? A3 ? bmse010489 1 37 1 1 1 C34 C 13 152.21 ? ? 1 ? ? ? C4 ? bmse010489 1 38 1 1 1 C33 C 13 152.36 ? ? 1 ? ? ? D4 ? bmse010489 1 39 1 1 1 C41 C 13 166.47 ? ? 1 ? ? ? CG ? bmse010489 1 40 1 1 1 C40 C 13 166.61 ? ? 1 ? ? ? DG ? bmse010489 1 41 1 1 1 C28 C 13 168.97 ? ? 1 ? ? ? C4C=O ? bmse010489 1 42 1 1 1 C27 C 13 169.01 ? ? 1 ? ? ? D4C=O ? bmse010489 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 18 bmse010489 1 1 19 bmse010489 1 2 20 bmse010489 1 2 21 bmse010489 1 3 23 bmse010489 1 3 24 bmse010489 1 4 25 bmse010489 1 4 26 bmse010489 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 bmse010489 _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 bmse010489 2 3 '1D 13C' 2 $sample_2 bmse010489 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 ? ? bmse010489 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 C2 C 13 20.94 ? ? 1 ? ? ? C4AcMe ? bmse010489 2 2 1 1 1 C1 C 13 20.94 ? ? 1 ? ? ? D4AcMe ? bmse010489 2 3 1 1 1 C36 C 13 51.21 ? ? 1 ? ? ? B ? bmse010489 2 4 1 1 1 C4 C 13 56.08 ? ? 1 ? ? ? A3OMe ? bmse010489 2 5 1 1 1 C3 C 13 56.14 ? ? 1 ? ? ? A4OMe ? bmse010489 2 6 1 1 1 C5 C 13 56.41 ? ? 1 ? ? ? B3OMe ? bmse010489 2 7 1 1 1 C22 C 13 65.71 ? ? 1 ? ? ? BG ? bmse010489 2 8 1 1 1 C26 C 13 66.15 ? ? 1 ? ? ? G ? bmse010489 2 9 1 1 1 C42 C 13 89.17 ? ? 1 ? ? ? A ? bmse010489 2 10 1 1 1 C25 C 13 110.97 ? ? 1 ? ? ? A2 ? bmse010489 2 11 1 1 1 C24 C 13 112.28 ? ? 1 ? ? ? B2 ? bmse010489 2 12 1 1 1 C19 C 13 112.63 ? ? 1 ? ? ? A5 ? bmse010489 2 13 1 1 1 C23 C 13 116.35 ? ? 1 ? ? ? B6 ? bmse010489 2 14 1 1 1 C20 C 13 118.61 ? ? 1 ? ? ? DB ? bmse010489 2 15 1 1 1 C21 C 13 119.01 ? ? 1 ? ? ? CB ? bmse010489 2 16 1 1 1 C14 C 13 119.53 ? ? 1 ? ? ? A6 ? bmse010489 2 17 1 1 1 C6 C 13 122.17 ? ? 1 ? ? ? BB ? bmse010489 2 18 1 1 1 C15 C 13 123.23 ? ? 3 ? ? ? D3 ? bmse010489 2 19 1 1 1 C16 C 13 123.23 ? ? 3 ? ? ? D5 ? bmse010489 2 20 1 1 1 C17 C 13 123.23 ? ? 1 ? ? ? C3 ? bmse010489 2 21 1 1 1 C18 C 13 123.23 ? ? 1 ? ? ? C5 ? bmse010489 2 22 1 1 1 C35 C 13 129.17 ? ? 1 ? ? ? B5 ? bmse010489 2 23 1 1 1 C10 C 13 130.16 ? ? 3 ? ? ? C2 ? bmse010489 2 24 1 1 1 C11 C 13 130.16 ? ? 3 ? ? ? C6 ? bmse010489 2 25 1 1 1 C8 C 13 130.21 ? ? 3 ? ? ? D2 ? bmse010489 2 26 1 1 1 C9 C 13 130.21 ? ? 3 ? ? ? D6 ? bmse010489 2 27 1 1 1 C31 C 13 131.47 ? ? 1 ? ? ? B1 ? bmse010489 2 28 1 1 1 C29 C 13 132.77 ? ? 1 ? ? ? D1 ? bmse010489 2 29 1 1 1 C30 C 13 132.91 ? ? 1 ? ? ? C1 ? bmse010489 2 30 1 1 1 C32 C 13 134.41 ? ? 1 ? ? ? A1 ? bmse010489 2 31 1 1 1 C7 C 13 134.99 ? ? 1 ? ? ? BA ? bmse010489 2 32 1 1 1 C13 C 13 144.43 ? ? 1 ? ? ? CA ? bmse010489 2 33 1 1 1 C12 C 13 144.79 ? ? 1 ? ? ? DA ? bmse010489 2 34 1 1 1 C39 C 13 145.42 ? ? 1 ? ? ? B3 ? bmse010489 2 35 1 1 1 C43 C 13 149.44 ? ? 1 ? ? ? B4 ? bmse010489 2 36 1 1 1 C38 C 13 150.45 ? ? 1 ? ? ? A3 ? bmse010489 2 37 1 1 1 C34 C 13 153.46 ? ? 1 ? ? ? C4 ? bmse010489 2 38 1 1 1 C33 C 13 153.53 ? ? 1 ? ? ? D4 ? bmse010489 2 39 1 1 1 C41 C 13 166.80 ? ? 1 ? ? ? CG ? bmse010489 2 40 1 1 1 C40 C 13 166.80 ? ? 1 ? ? ? DG ? bmse010489 2 41 1 1 1 C28 C 13 169.45 ? ? 1 ? ? ? C4C=O ? bmse010489 2 42 1 1 1 C27 C 13 169.45 ? ? 1 ? ? ? D4C=O ? bmse010489 2 43 1 1 1 H57 H 1 2.26 ? ? 4 ? ? ? AcMe ? bmse010489 2 44 1 1 1 H56 H 1 2.26 ? ? 4 ? ? ? AcMe ? bmse010489 2 45 1 1 1 H58 H 1 2.26 ? ? 4 ? ? ? AcMe ? bmse010489 2 46 1 1 1 H60 H 1 2.26 ? ? 4 ? ? ? AcMe ? bmse010489 2 47 1 1 1 H59 H 1 2.26 ? ? 4 ? ? ? AcMe ? bmse010489 2 48 1 1 1 H64 H 1 2.26 ? ? 4 ? ? ? AcMe ? bmse010489 2 49 1 1 1 H67 H 1 3.76 ? ? 1 ? ? ? A3OMe ? bmse010489 2 50 1 1 1 H66 H 1 3.76 ? ? 1 ? ? ? A3OMe ? bmse010489 2 51 1 1 1 H65 H 1 3.76 ? ? 1 ? ? ? A3OMe ? bmse010489 2 52 1 1 1 H64 H 1 3.76 ? ? 1 ? ? ? A4OMe ? bmse010489 2 53 1 1 1 H63 H 1 3.76 ? ? 1 ? ? ? A4OMe ? bmse010489 2 54 1 1 1 H62 H 1 3.76 ? ? 1 ? ? ? A4OMe ? bmse010489 2 55 1 1 1 H69 H 1 3.88 ? ? 1 ? ? ? B3OMe ? bmse010489 2 56 1 1 1 H68 H 1 3.88 ? ? 1 ? ? ? B3OMe ? bmse010489 2 57 1 1 1 H70 H 1 3.88 ? ? 1 ? ? ? B3OMe ? bmse010489 2 58 1 1 1 H94 H 1 3.88 ? ? 1 ? ? ? B ? bmse010489 2 59 1 1 1 H92 H 1 4.48 ? ? 2 ? ? ? G1 ? bmse010489 2 60 1 1 1 H93 H 1 4.61 ? ? 2 ? ? ? G2 ? bmse010489 2 61 1 1 1 H87 H 1 4.81 ? ? 2 ? ? ? BG ? bmse010489 2 62 1 1 1 H88 H 1 4.81 ? ? 2 ? ? ? BG ? bmse010489 2 63 1 1 1 H95 H 1 5.61 ? ? 1 ? ? ? A ? bmse010489 2 64 1 1 1 H71 H 1 6.32 ? ? 1 ? ? ? BB ? bmse010489 2 65 1 1 1 H84 H 1 6.43 ? ? 1 ? ? ? A5 ? bmse010489 2 66 1 1 1 H85 H 1 6.50 ? ? 1 ? ? ? DB ? bmse010489 2 67 1 1 1 H86 H 1 6.54 ? ? 1 ? ? ? CB ? bmse010489 2 68 1 1 1 H77 H 1 6.71 ? ? 1 ? ? ? BA ? bmse010489 2 69 1 1 1 H79 H 1 7.00 ? ? 1 ? ? ? A6 ? bmse010489 2 70 1 1 1 H91 H 1 7.08 ? ? 1 ? ? ? A2 ? bmse010489 2 71 1 1 1 H90 H 1 7.08 ? ? 1 ? ? ? B2 ? bmse010489 2 72 1 1 1 H89 H 1 7.11 ? ? 1 ? ? ? B6 ? bmse010489 2 73 1 1 1 H82 H 1 7.185 0.025 ? 3 ? ? ? C3 ? bmse010489 2 74 1 1 1 H83 H 1 7.185 0.025 ? 3 ? ? ? C5 ? bmse010489 2 75 1 1 1 H80 H 1 7.185 0.025 ? 3 ? ? ? D3 ? bmse010489 2 76 1 1 1 H81 H 1 7.185 0.025 ? 3 ? ? ? D5 ? bmse010489 2 77 1 1 1 H73 H 1 7.68 ? ? 1 ? ? ? D2 ? bmse010489 2 78 1 1 1 H74 H 1 7.68 ? ? 1 ? ? ? D6 ? bmse010489 2 79 1 1 1 H78 H 1 7.70 ? ? 1 ? ? ? CA ? bmse010489 2 80 1 1 1 H75 H 1 7.72 ? ? 3 ? ? ? C2 ? bmse010489 2 81 1 1 1 H76 H 1 7.72 ? ? 3 ? ? ? C6 ? bmse010489 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 18 bmse010489 2 1 19 bmse010489 2 2 20 bmse010489 2 2 21 bmse010489 2 3 23 bmse010489 2 3 24 bmse010489 2 4 25 bmse010489 2 4 26 bmse010489 2 5 43 bmse010489 2 5 44 bmse010489 2 5 45 bmse010489 2 5 46 bmse010489 2 5 47 bmse010489 2 5 48 bmse010489 2 6 59 bmse010489 2 6 60 bmse010489 2 7 61 bmse010489 2 7 62 bmse010489 2 8 73 bmse010489 2 8 74 bmse010489 2 9 75 bmse010489 2 9 76 bmse010489 2 10 80 bmse010489 2 10 81 bmse010489 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 bmse010489 _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 bmse010489 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 ? ? bmse010489 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 C2 C 13 20.76 ? ? 1 ? ? ? C4AcMe ? bmse010489 3 2 1 1 1 C1 C 13 20.76 ? ? 1 ? ? ? D4AcMe ? bmse010489 3 3 1 1 1 C36 C 13 49.36 ? ? 1 ? ? ? B ? bmse010489 3 4 1 1 1 C4 C 13 55.50 ? ? 1 ? ? ? A3OMe ? bmse010489 3 5 1 1 1 C3 C 13 55.50 ? ? 1 ? ? ? A4OMe ? bmse010489 3 6 1 1 1 C5 C 13 55.76 ? ? 1 ? ? ? B3OMe ? bmse010489 3 7 1 1 1 C22 C 13 64.66 ? ? 1 ? ? ? BG ? bmse010489 3 8 1 1 1 C26 C 13 64.98 ? ? 1 ? ? ? G ? bmse010489 3 9 1 1 1 C42 C 13 87.72 ? ? 1 ? ? ? A ? bmse010489 3 10 1 1 1 C25 C 13 110.11 ? ? 1 ? ? ? A2 ? bmse010489 3 11 1 1 1 C24 C 13 111.18 ? ? 1 ? ? ? B2 ? bmse010489 3 12 1 1 1 C19 C 13 111.77 ? ? 1 ? ? ? A5 ? bmse010489 3 13 1 1 1 C23 C 13 115.30 ? ? 1 ? ? ? B6 ? bmse010489 3 14 1 1 1 C20 C 13 117.65 ? ? 1 ? ? ? DB ? bmse010489 3 15 1 1 1 C21 C 13 118.01 ? ? 1 ? ? ? CB ? bmse010489 3 16 1 1 1 C14 C 13 118.65 ? ? 1 ? ? ? A6 ? bmse010489 3 17 1 1 1 C6 C 13 121.32 ? ? 1 ? ? ? BB ? bmse010489 3 18 1 1 1 C15 C 13 122.24 ? ? 3 ? ? ? D3 ? bmse010489 3 19 1 1 1 C16 C 13 122.24 ? ? 3 ? ? ? D5 ? bmse010489 3 20 1 1 1 C17 C 13 122.28 ? ? 1 ? ? ? C3 ? bmse010489 3 21 1 1 1 C18 C 13 122.28 ? ? 1 ? ? ? C5 ? bmse010489 3 22 1 1 1 C35 C 13 128.02 ? ? 1 ? ? ? B5 ? bmse010489 3 23 1 1 1 C10 C 13 129.49 ? ? 3 ? ? ? C2 ? bmse010489 3 24 1 1 1 C11 C 13 129.49 ? ? 3 ? ? ? C6 ? bmse010489 3 25 1 1 1 C8 C 13 129.53 ? ? 3 ? ? ? D2 ? bmse010489 3 26 1 1 1 C9 C 13 129.53 ? ? 3 ? ? ? D6 ? bmse010489 3 27 1 1 1 C31 C 13 130.01 ? ? 1 ? ? ? B1 ? bmse010489 3 28 1 1 1 C29 C 13 131.47 ? ? 1 ? ? ? D1 ? bmse010489 3 29 1 1 1 C30 C 13 131.62 ? ? 1 ? ? ? C1 ? bmse010489 3 30 1 1 1 C32 C 13 132.74 ? ? 1 ? ? ? A1 ? bmse010489 3 31 1 1 1 C7 C 13 133.72 ? ? 1 ? ? ? BA ? bmse010489 3 32 1 1 1 C13 C 13 143.59 ? ? 1 ? ? ? CA ? bmse010489 3 33 1 1 1 C12 C 13 143.81 ? ? 1 ? ? ? DA ? bmse010489 3 34 1 1 1 C39 C 13 143.87 ? ? 1 ? ? ? B3 ? bmse010489 3 35 1 1 1 C43 C 13 147.67 ? ? 1 ? ? ? B4 ? bmse010489 3 36 1 1 1 C38 C 13 148.81 ? ? 1 ? ? ? A3 ? bmse010489 3 37 1 1 1 C34 C 13 151.99 ? ? 1 ? ? ? C4 ? bmse010489 3 38 1 1 1 C33 C 13 152.03 ? ? 1 ? ? ? D4 ? bmse010489 3 39 1 1 1 C41 C 13 165.84 ? ? 1 ? ? ? CG ? bmse010489 3 40 1 1 1 C40 C 13 165.87 ? ? 1 ? ? ? DG ? bmse010489 3 41 1 1 1 C28 C 13 168.87 ? ? 1 ? ? ? C4C=O ? bmse010489 3 42 1 1 1 C27 C 13 168.87 ? ? 1 ? ? ? D4C=O ? bmse010489 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 18 bmse010489 3 1 19 bmse010489 3 2 20 bmse010489 3 2 21 bmse010489 3 3 23 bmse010489 3 3 24 bmse010489 3 4 25 bmse010489 3 4 26 bmse010489 3 stop_ save_