################################### # 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 bmse010385 _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 bmse010385 1 2 '1D 13C' 1 $sample_1 bmse010385 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 ? ? bmse010385 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 20.78 ? ? 4 ? ? ? AcMe ? bmse010385 1 2 1 1 1 C2 C 13 21.05 ? ? 4 ? ? ? AcMe ? bmse010385 1 3 1 1 1 C3 C 13 55.78 ? ? 4 ? ? ? OMe ? bmse010385 1 4 1 1 1 C4 C 13 55.88 ? ? 4 ? ? ? OMe ? bmse010385 1 5 1 1 1 C5 C 13 55.88 ? ? 4 ? ? ? OMe ? bmse010385 1 6 1 1 1 C13 C 13 62.82 ? ? 1 ? ? ? G ? bmse010385 1 7 1 1 1 C22 C 13 74.12 ? ? 1 ? ? ? A ? bmse010385 1 8 1 1 1 C21 C 13 80.10 ? ? 1 ? ? ? B ? bmse010385 1 9 1 1 1 C12 C 13 110.86 ? ? 1 ? ? ? A2 ? bmse010385 1 10 1 1 1 C11 C 13 110.89 ? ? 1 ? ? ? A5 ? bmse010385 1 11 1 1 1 C8 C 13 112.55 ? ? 1 ? ? ? B2 ? bmse010385 1 12 1 1 1 C9 C 13 119.18 ? ? 1 ? ? ? B5 ? bmse010385 1 13 1 1 1 C10 C 13 120.08 ? ? 1 ? ? ? A6 ? bmse010385 1 14 1 1 1 C7 C 13 120.93 ? ? 1 ? ? ? B6 ? bmse010385 1 15 1 1 1 C6 C 13 123.41 ? ? 1 ? ? ? B1 ? bmse010385 1 16 1 1 1 C16 C 13 128.98 ? ? 1 ? ? ? A1 ? bmse010385 1 17 1 1 1 C19 C 13 147.32 ? ? 1 ? ? ? B4 ? bmse010385 1 18 1 1 1 C18 C 13 148.84 ? ? 1 ? ? ? A4 ? bmse010385 1 19 1 1 1 C20 C 13 149.09 ? ? 1 ? ? ? A3 ? bmse010385 1 20 1 1 1 C17 C 13 151.04 ? ? 1 ? ? ? B3 ? bmse010385 1 21 1 1 1 C14 C 13 169.67 ? ? 4 ? ? ? AcC=O ? bmse010385 1 22 1 1 1 C15 C 13 170.75 ? ? 4 ? ? ? AcC=O ? bmse010385 1 23 1 1 1 H31 H 1 2.03 ? ? 4 ? ? ? AcMe ? bmse010385 1 24 1 1 1 H32 H 1 2.03 ? ? 4 ? ? ? AcMe ? bmse010385 1 25 1 1 1 H33 H 1 2.03 ? ? 4 ? ? ? AcMe ? bmse010385 1 26 1 1 1 H34 H 1 2.07 ? ? 4 ? ? ? AcMe ? bmse010385 1 27 1 1 1 H35 H 1 2.07 ? ? 4 ? ? ? AcMe ? bmse010385 1 28 1 1 1 H36 H 1 2.07 ? ? 4 ? ? ? AcMe ? bmse010385 1 29 1 1 1 H37 H 1 3.79 ? ? 4 ? ? ? OMe ? bmse010385 1 30 1 1 1 H38 H 1 3.79 ? ? 4 ? ? ? OMe ? bmse010385 1 31 1 1 1 H39 H 1 3.79 ? ? 4 ? ? ? OMe ? bmse010385 1 32 1 1 1 H40 H 1 3.83 ? ? 4 ? ? ? OMe ? bmse010385 1 33 1 1 1 H41 H 1 3.83 ? ? 4 ? ? ? OMe ? bmse010385 1 34 1 1 1 H42 H 1 3.83 ? ? 4 ? ? ? OMe ? bmse010385 1 35 1 1 1 H43 H 1 3.86 ? ? 4 ? ? ? OMe ? bmse010385 1 36 1 1 1 H44 H 1 3.86 ? ? 4 ? ? ? OMe ? bmse010385 1 37 1 1 1 H45 H 1 3.86 ? ? 4 ? ? ? OMe ? bmse010385 1 38 1 1 1 H53 H 1 4.23 ? ? 1 ? ? ? G1 ? bmse010385 1 39 1 1 1 H54 H 1 4.43 ? ? 1 ? ? ? G2 ? bmse010385 1 40 1 1 1 H22 H 1 6.03 ? ? 1 ? ? ? A ? bmse010385 1 41 1 1 1 H21 H 1 4.71 ? ? 1 ? ? ? B ? bmse010385 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 bmse010385 1 1 2 bmse010385 1 2 3 bmse010385 1 2 4 bmse010385 1 2 5 bmse010385 1 3 21 bmse010385 1 3 22 bmse010385 1 4 23 bmse010385 1 4 24 bmse010385 1 4 25 bmse010385 1 4 26 bmse010385 1 4 27 bmse010385 1 4 28 bmse010385 1 5 29 bmse010385 1 5 30 bmse010385 1 5 31 bmse010385 1 5 32 bmse010385 1 5 33 bmse010385 1 5 34 bmse010385 1 5 35 bmse010385 1 5 36 bmse010385 1 5 37 bmse010385 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 bmse010385 _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 13C' 2 $sample_2 bmse010385 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 ? ? bmse010385 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 20.61 ? ? 4 ? ? ? AcMe ? bmse010385 2 2 1 1 1 C2 C 13 20.89 ? ? 4 ? ? ? AcMe ? bmse010385 2 3 1 1 1 C3 C 13 56.02 ? ? 4 ? ? ? OMe ? bmse010385 2 4 1 1 1 C4 C 13 56.08 ? ? 4 ? ? ? OMe ? bmse010385 2 5 1 1 1 C5 C 13 56.15 ? ? 4 ? ? ? OMe ? bmse010385 2 6 1 1 1 C13 C 13 63.23 ? ? 1 ? ? ? G ? bmse010385 2 7 1 1 1 C22 C 13 74.77 ? ? 1 ? ? ? A ? bmse010385 2 8 1 1 1 C21 C 13 80.28 ? ? 1 ? ? ? B ? bmse010385 2 9 1 1 1 C12 C 13 112.24 ? ? 1 ? ? ? A2 ? bmse010385 2 10 1 1 1 C11 C 13 112.24 ? ? 1 ? ? ? A5 ? bmse010385 2 11 1 1 1 C8 C 13 113.68 ? ? 1 ? ? ? B2 ? bmse010385 2 12 1 1 1 C9 C 13 119.51 ? ? 1 ? ? ? B5 ? bmse010385 2 13 1 1 1 C10 C 13 120.79 ? ? 1 ? ? ? A6 ? bmse010385 2 14 1 1 1 C7 C 13 121.56 ? ? 1 ? ? ? B6 ? bmse010385 2 15 1 1 1 C6 C 13 123.82 ? ? 1 ? ? ? B1 ? bmse010385 2 16 1 1 1 C16 C 13 130.15 ? ? 1 ? ? ? A1 ? bmse010385 2 17 1 1 1 C19 C 13 148.36 ? ? 1 ? ? ? B4 ? bmse010385 2 18 1 1 1 C18 C 13 150.10 ? ? 1 ? ? ? A4 ? bmse010385 2 19 1 1 1 C20 C 13 150.29 ? ? 1 ? ? ? A3 ? bmse010385 2 20 1 1 1 C17 C 13 151.93 ? ? 1 ? ? ? B3 ? bmse010385 2 21 1 1 1 C14 C 13 169.85 ? ? 4 ? ? ? AcC=O ? bmse010385 2 22 1 1 1 C15 C 13 170.71 ? ? 4 ? ? ? AcC=O ? bmse010385 2 23 1 1 1 C13 C 13 63.8 ? ? 1 ? ? ? G ? bmse010385 2 24 1 1 1 C22 C 13 75.7 ? ? 1 ? ? ? A ? bmse010385 2 25 1 1 1 C21 C 13 80.8 ? ? 1 ? ? ? B ? bmse010385 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 bmse010385 2 1 2 bmse010385 2 2 3 bmse010385 2 2 4 bmse010385 2 2 5 bmse010385 2 3 21 bmse010385 2 3 22 bmse010385 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 bmse010385 _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 bmse010385 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 ? ? bmse010385 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 20.41 ? ? 4 ? ? ? AcMe ? bmse010385 3 2 1 1 1 C2 C 13 20.65 ? ? 4 ? ? ? AcMe ? bmse010385 3 3 1 1 1 C3 C 13 55.38 ? ? 4 ? ? ? OMe ? bmse010385 3 4 1 1 1 C4 C 13 55.38 ? ? 4 ? ? ? OMe ? bmse010385 3 5 1 1 1 C5 C 13 55.54 ? ? 4 ? ? ? OMe ? bmse010385 3 6 1 1 1 C13 C 13 62.10 ? ? 1 ? ? ? G ? bmse010385 3 7 1 1 1 C22 C 13 73.35 ? ? 1 ? ? ? A ? bmse010385 3 8 1 1 1 C21 C 13 78.39 ? ? 1 ? ? ? B ? bmse010385 3 9 1 1 1 C12 C 13 110.87 ? ? 1 ? ? ? A2 ? bmse010385 3 10 1 1 1 C11 C 13 111.27 ? ? 1 ? ? ? A5 ? bmse010385 3 11 1 1 1 C8 C 13 112.80 ? ? 1 ? ? ? B2 ? bmse010385 3 12 1 1 1 C9 C 13 117.70 ? ? 1 ? ? ? B5 ? bmse010385 3 13 1 1 1 C10 C 13 119.63 ? ? 1 ? ? ? A6 ? bmse010385 3 14 1 1 1 C7 C 13 120.62 ? ? 1 ? ? ? B6 ? bmse010385 3 15 1 1 1 C6 C 13 122.70 ? ? 1 ? ? ? B1 ? bmse010385 3 16 1 1 1 C16 C 13 128.71 ? ? 1 ? ? ? A1 ? bmse010385 3 17 1 1 1 C19 C 13 146.74 ? ? 1 ? ? ? B4 ? bmse010385 3 18 1 1 1 C18 C 13 148.43 ? ? 1 ? ? ? A4 ? bmse010385 3 19 1 1 1 C20 C 13 148.65 ? ? 1 ? ? ? A3 ? bmse010385 3 20 1 1 1 C17 C 13 150.27 ? ? 1 ? ? ? B3 ? bmse010385 3 21 1 1 1 C14 C 13 169.18 ? ? 4 ? ? ? AcC=O ? bmse010385 3 22 1 1 1 C15 C 13 170.00 ? ? 4 ? ? ? AcC=O ? bmse010385 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 bmse010385 3 1 2 bmse010385 3 2 3 bmse010385 3 2 4 bmse010385 3 2 5 bmse010385 3 3 21 bmse010385 3 3 22 bmse010385 3 stop_ save_