################################### # 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 bmse010011 _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.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 . bmse010011 1 2 '1D 13C' 1 $sample_1 . bmse010011 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 . . bmse010011 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_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 C1 C 13 20.67 . . 4 . . . . . . . AcMe . bmse010011 1 2 . . 1 1 . 1 C2 C 13 20.72 . . 4 . . . . . . . AcMe . bmse010011 1 3 . . 1 1 . 1 C3 C 13 56.05 . . 4 . . . . . . . OMe . bmse010011 1 4 . . 1 1 . 1 C4 C 13 56.15 . . 4 . . . . . . . OMe . bmse010011 1 5 . . 1 1 . 1 C8 C 13 63.22 . . 1 . . . . . . . G . bmse010011 1 6 . . 1 1 . 1 C14 C 13 72.99 . . 1 . . . . . . . B . bmse010011 1 7 . . 1 1 . 1 C7 C 13 110.32 . . 1 . . . . . . . 2 . bmse010011 1 8 . . 1 1 . 1 C6 C 13 110.64 . . 1 . . . . . . . 5 . bmse010011 1 9 . . 1 1 . 1 C5 C 13 123.33 . . 1 . . . . . . . 6 . bmse010011 1 10 . . 1 1 . 1 C11 C 13 127.41 . . 1 . . . . . . . 1 . bmse010011 1 11 . . 1 1 . 1 C13 C 13 149.31 . . 1 . . . . . . . 3 . bmse010011 1 12 . . 1 1 . 1 C12 C 13 154.16 . . 1 . . . . . . . 4 . bmse010011 1 13 . . 1 1 . 1 C9 C 13 170.21 . . 4 . . . . . . . AcC=O . bmse010011 1 14 . . 1 1 . 1 C10 C 13 170.75 . . 4 . . . . . . . AcC=O . bmse010011 1 15 . . 1 1 . 1 C15 C 13 191.52 . . 1 . . . . . . . A . bmse010011 1 16 . . 1 1 . 1 H23 H 1 2.08 . . 4 . . . . . . . AcMe . bmse010011 1 17 . . 1 1 . 1 H25 H 1 2.08 . . 4 . . . . . . . AcMe . bmse010011 1 18 . . 1 1 . 1 H24 H 1 2.08 . . 4 . . . . . . . AcMe . bmse010011 1 19 . . 1 1 . 1 H28 H 1 2.19 . . 4 . . . . . . . AcMe . bmse010011 1 20 . . 1 1 . 1 H27 H 1 2.19 . . 4 . . . . . . . AcMe . bmse010011 1 21 . . 1 1 . 1 H26 H 1 2.19 . . 4 . . . . . . . AcMe . bmse010011 1 22 . . 1 1 . 1 H29 H 1 3.95 . . 1 . . . . . . . OMe . bmse010011 1 23 . . 1 1 . 1 H31 H 1 3.95 . . 1 . . . . . . . OMe . bmse010011 1 24 . . 1 1 . 1 H30 H 1 3.95 . . 1 . . . . . . . OMe . bmse010011 1 25 . . 1 1 . 1 H33 H 1 3.95 . . 1 . . . . . . . OMe . bmse010011 1 26 . . 1 1 . 1 H34 H 1 3.95 . . 1 . . . . . . . OMe . bmse010011 1 27 . . 1 1 . 1 H32 H 1 3.95 . . 1 . . . . . . . OMe . bmse010011 1 28 . . 1 1 . 1 H38 H 1 4.25 . . 2 . . . . . . . G1 . bmse010011 1 29 . . 1 1 . 1 H39 H 1 4.68 . . 2 . . . . . . . G2 . bmse010011 1 30 . . 1 1 . 1 H40 H 1 6.18 . . 1 . . . . . . . B . bmse010011 1 31 . . 1 1 . 1 H37 H 1 7.56 . . 1 . . . . . . . A2 . bmse010011 1 32 . . 1 1 . 1 H36 H 1 6.93 . . 1 . . . . . . . A5 . bmse010011 1 33 . . 1 1 . 1 H35 H 1 7.71 . . 1 . . . . . . . A6 . bmse010011 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 bmse010011 1 1 2 bmse010011 1 2 3 bmse010011 1 2 4 bmse010011 1 3 13 bmse010011 1 3 14 bmse010011 1 4 16 bmse010011 1 4 17 bmse010011 1 4 18 bmse010011 1 4 19 bmse010011 1 4 20 bmse010011 1 4 21 bmse010011 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 bmse010011 _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.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '1D 13C' 2 $sample_2 . bmse010011 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 . . bmse010011 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_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 C1 C 13 20.49 . . 4 . . . . . . . AcMe . bmse010011 2 2 . . 1 1 . 1 C2 C 13 20.58 . . 4 . . . . . . . AcMe . bmse010011 2 3 . . 1 1 . 1 C3 C 13 56.11 . . 4 . . . . . . . OMe . bmse010011 2 4 . . 1 1 . 1 C4 C 13 56.25 . . 4 . . . . . . . OMe . bmse010011 2 5 . . 1 1 . 1 C8 C 13 63.64 . . 1 . . . . . . . G . bmse010011 2 6 . . 1 1 . 1 C14 C 13 74.14 . . 1 . . . . . . . B . bmse010011 2 7 . . 1 1 . 1 C7 C 13 111.60 . . 1 . . . . . . . 2 . bmse010011 2 8 . . 1 1 . 1 C6 C 13 111.66 . . 1 . . . . . . . 5 . bmse010011 2 9 . . 1 1 . 1 C5 C 13 123.85 . . 1 . . . . . . . 6 . bmse010011 2 10 . . 1 1 . 1 C11 C 13 128.35 . . 1 . . . . . . . 1 . bmse010011 2 11 . . 1 1 . 1 C13 C 13 150.31 . . 1 . . . . . . . 3 . bmse010011 2 12 . . 1 1 . 1 C12 C 13 155.21 . . 1 . . . . . . . 4 . bmse010011 2 13 . . 1 1 . 1 C9 C 13 170.35 . . 4 . . . . . . . AcC=O . bmse010011 2 14 . . 1 1 . 1 C10 C 13 170.88 . . 4 . . . . . . . AcC=O . bmse010011 2 15 . . 1 1 . 1 C15 C 13 192.03 . . 1 . . . . . . . A . bmse010011 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 bmse010011 2 1 2 bmse010011 2 2 3 bmse010011 2 2 4 bmse010011 2 3 13 bmse010011 2 3 14 bmse010011 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 bmse010011 _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.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 4 '1D 13C' 3 $sample_3 . bmse010011 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 . . bmse010011 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_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 C1 C 13 20.30 . . 4 . . . . . . . AcMe . bmse010011 3 2 . . 1 1 . 1 C2 C 13 20.42 . . 4 . . . . . . . AcMe . bmse010011 3 3 . . 1 1 . 1 C3 C 13 55.51 . . 4 . . . . . . . OMe . bmse010011 3 4 . . 1 1 . 1 C4 C 13 55.77 . . 4 . . . . . . . OMe . bmse010011 3 5 . . 1 1 . 1 C8 C 13 62.60 . . 1 . . . . . . . G . bmse010011 3 6 . . 1 1 . 1 C14 C 13 73.28 . . 1 . . . . . . . B . bmse010011 3 7 . . 1 1 . 1 C7 C 13 110.35 . . 1 . . . . . . . 2 . bmse010011 3 8 . . 1 1 . 1 C6 C 13 111.03 . . 1 . . . . . . . 5 . bmse010011 3 9 . . 1 1 . 1 C5 C 13 123.02 . . 1 . . . . . . . 6 . bmse010011 3 10 . . 1 1 . 1 C11 C 13 126.67 . . 1 . . . . . . . 1 . bmse010011 3 11 . . 1 1 . 1 C13 C 13 148.72 . . 1 . . . . . . . 3 . bmse010011 3 12 . . 1 1 . 1 C12 C 13 153.72 . . 1 . . . . . . . 4 . bmse010011 3 13 . . 1 1 . 1 C9 C 13 169.61 . . 4 . . . . . . . AcC=O . bmse010011 3 14 . . 1 1 . 1 C10 C 13 170.03 . . 4 . . . . . . . AcC=O . bmse010011 3 15 . . 1 1 . 1 C15 C 13 191.18 . . 1 . . . . . . . A . bmse010011 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 bmse010011 3 1 2 bmse010011 3 2 3 bmse010011 3 2 4 bmse010011 3 3 13 bmse010011 3 3 14 bmse010011 3 stop_ save_