################################### # 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 bmse010018 _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 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 bmse010018 1 2 '1D 13C' 1 $sample_1 bmse010018 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse010018 1 stop_ loop_ _Atom_chem_shift.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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 1 1 C1 C 13 20.41 1 AcMe bmse010018 1 2 1 1 1 1 1 C2 C 13 55.85 1 BOMe bmse010018 1 3 1 1 1 1 1 C3 C 13 56.34 1 AOMe bmse010018 1 4 1 1 1 1 1 C4 C 13 56.34 1 AOMe bmse010018 1 5 1 1 1 1 1 C11 C 13 72.53 1 B bmse010018 1 6 1 1 1 1 1 C9 C 13 105.25 1 A2 bmse010018 1 7 1 1 1 1 1 C10 C 13 105.25 1 A6 bmse010018 1 8 1 1 1 1 1 C7 C 13 112.26 1 B2 bmse010018 1 9 1 1 1 1 1 C8 C 13 114.95 1 B5 bmse010018 1 10 1 1 1 1 1 C6 C 13 120.89 1 B6 bmse010018 1 11 1 1 1 1 1 C5 C 13 122.64 1 B1 bmse010018 1 12 1 1 1 1 1 C13 C 13 133.41 1 A1 bmse010018 1 13 1 1 1 1 1 C19 C 13 132.58 1 A4 bmse010018 1 14 1 1 1 1 1 C15 C 13 147.37 1 B3 bmse010018 1 15 1 1 1 1 1 C16 C 13 149.79 1 B4 bmse010018 1 16 1 1 1 1 1 C17 C 13 152.41 1 A3 bmse010018 1 17 1 1 1 1 1 C18 C 13 152.41 1 A5 bmse010018 1 18 1 1 1 1 1 C12 C 13 168.06 1 AcC=0 bmse010018 1 19 1 1 1 1 1 C14 C 13 193.77 1 A bmse010018 1 20 1 1 1 1 1 H27 H 1 2.35 1 AcMe bmse010018 1 21 1 1 1 1 1 H28 H 1 2.35 1 AcMe bmse010018 1 22 1 1 1 1 1 H29 H 1 2.35 1 AcMe bmse010018 1 23 1 1 1 1 1 H30 H 1 3.87 1 BOMe bmse010018 1 24 1 1 1 1 1 H31 H 1 3.87 1 BOMe bmse010018 1 25 1 1 1 1 1 H32 H 1 3.87 1 BOMe bmse010018 1 26 1 1 1 1 1 H33 H 1 3.87 1 AOMe bmse010018 1 27 1 1 1 1 1 H34 H 1 3.87 1 AOMe bmse010018 1 28 1 1 1 1 1 H35 H 1 3.87 1 AOMe bmse010018 1 29 1 1 1 1 1 H36 H 1 3.87 1 AOMe bmse010018 1 30 1 1 1 1 1 H37 H 1 3.87 1 AOMe bmse010018 1 31 1 1 1 1 1 H38 H 1 3.87 1 AOMe bmse010018 1 32 1 1 1 1 1 H45 H 1 5.26 1 B bmse010018 1 33 1 1 1 1 1 H46 H 1 5.26 1 B bmse010018 1 34 1 1 1 1 1 H43 H 1 7.34 1 A2 bmse010018 1 35 1 1 1 1 1 H44 H 1 7.34 1 A6 bmse010018 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 bmse010018 _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 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 bmse010018 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse010018 2 stop_ loop_ _Atom_chem_shift.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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 1 1 C1 C 13 20.23 1 AcMe bmse010018 2 2 1 1 1 1 1 C2 C 13 56.25 1 BOMe bmse010018 2 3 1 1 1 1 1 C3 C 13 56.73 1 AOMe bmse010018 2 4 1 1 1 1 1 C4 C 13 56.73 1 AOMe bmse010018 2 5 1 1 1 1 1 C11 C 13 72.65 1 B bmse010018 2 6 1 1 1 1 1 C9 C 13 105.90 1 A2 bmse010018 2 7 1 1 1 1 1 C10 C 13 105.90 1 A6 bmse010018 2 8 1 1 1 1 1 C7 C 13 113.68 1 B2 bmse010018 2 9 1 1 1 1 1 C8 C 13 115.73 1 B5 bmse010018 2 10 1 1 1 1 1 C6 C 13 121.56 1 B6 bmse010018 2 11 1 1 1 1 1 C5 C 13 122.80 1 B1 bmse010018 2 12 1 1 1 1 1 C13 C 13 134.14 1 A1 bmse010018 2 13 1 1 1 1 1 C19 C 13 133.81 1 A4 bmse010018 2 14 1 1 1 1 1 C15 C 13 148.96 1 B3 bmse010018 2 15 1 1 1 1 1 C16 C 13 150.90 1 B4 bmse010018 2 16 1 1 1 1 1 C17 C 13 153.45 1 A3 bmse010018 2 17 1 1 1 1 1 C18 C 13 153.45 1 A5 bmse010018 2 18 1 1 1 1 1 C12 C 13 168.14 1 AcC=0 bmse010018 2 19 1 1 1 1 1 C14 C 13 194.35 1 A bmse010018 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 bmse010018 _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 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 bmse010018 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse010018 3 stop_ loop_ _Atom_chem_shift.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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 1 1 C1 C 13 20.03 1 AcMe bmse010018 3 2 1 1 1 1 1 C2 C 13 55.51 1 BOMe bmse010018 3 3 1 1 1 1 1 C3 C 13 56.24 1 AOMe bmse010018 3 4 1 1 1 1 1 C4 C 13 56.24 1 AOMe bmse010018 3 5 1 1 1 1 1 C11 C 13 70.85 1 B bmse010018 3 6 1 1 1 1 1 C9 C 13 104.78 1 A2 bmse010018 3 7 1 1 1 1 1 C10 C 13 104.78 1 A6 bmse010018 3 8 1 1 1 1 1 C7 C 13 112.48 1 B2 bmse010018 3 9 1 1 1 1 1 C8 C 13 113.80 1 B5 bmse010018 3 10 1 1 1 1 1 C6 C 13 120.45 1 B6 bmse010018 3 11 1 1 1 1 1 C5 C 13 121.37 1 B1 bmse010018 3 12 1 1 1 1 1 C13 C 13 132.32 1 A1 bmse010018 3 13 1 1 1 1 1 C19 C 13 132.38 1 A4 bmse010018 3 14 1 1 1 1 1 C15 C 13 147.33 1 B3 bmse010018 3 15 1 1 1 1 1 C16 C 13 148.96 1 B4 bmse010018 3 16 1 1 1 1 1 C17 C 13 151.90 1 A3 bmse010018 3 17 1 1 1 1 1 C18 C 13 151.90 1 A5 bmse010018 3 18 1 1 1 1 1 C12 C 13 167.59 1 AcC=0 bmse010018 3 19 1 1 1 1 1 C14 C 13 193.70 1 A bmse010018 3 stop_ save_