################################### # 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 bmse010020 _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 bmse010020 1 2 '1D 13C' 1 $sample_1 bmse010020 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 bmse010020 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 C2 C 13 20.75 4 AcMe bmse010020 1 2 1 1 1 1 1 C3 C 13 21.01 4 AcMe bmse010020 1 3 1 1 1 1 1 C4 C 13 21.34 4 AcMe bmse010020 1 4 1 1 1 1 1 C1 C 13 22.22 1 BB bmse010020 1 5 1 1 1 1 1 C5 C 13 55.88 1 AOMe bmse010020 1 6 1 1 1 1 1 C6 C 13 55.97 1 AOMe bmse010020 1 7 1 1 1 1 1 C7 C 13 56.08 1 BOMe bmse010020 1 8 1 1 1 1 1 C8 C 13 56.08 1 BOMe bmse010020 1 9 1 1 1 1 1 C14 C 13 63.84 1 G bmse010020 1 10 1 1 1 1 1 C15 C 13 72.38 1 BA bmse010020 1 11 1 1 1 1 1 C26 C 13 76.01 1 A bmse010020 1 12 1 1 1 1 1 C25 C 13 80.76 1 B bmse010020 1 13 1 1 1 1 1 C12 C 13 103.29 1 B2 bmse010020 1 14 1 1 1 1 1 C13 C 13 103.29 1 B6 bmse010020 1 15 1 1 1 1 1 C11 C 13 110.70 1 A2 bmse010020 1 16 1 1 1 1 1 C10 C 13 111.02 1 A5 bmse010020 1 17 1 1 1 1 1 C9 C 13 119.92 1 A6 bmse010020 1 18 1 1 1 1 1 C19 C 13 129.64 1 A1 bmse010020 1 19 1 1 1 1 1 C20 C 13 136.22 1 B1 bmse010020 1 20 1 1 1 1 1 C27 C 13 137.37 1 B4 bmse010020 1 21 1 1 1 1 1 C22 C 13 148.89 1 A3 bmse010020 1 22 1 1 1 1 1 C21 C 13 149.10 1 A4 bmse010020 1 23 1 1 1 1 1 C23 C 13 152.88 1 B3 bmse010020 1 24 1 1 1 1 1 C24 C 13 152.88 1 B5 bmse010020 1 25 1 1 1 1 1 C16 C 13 169.76 4 AcC=O bmse010020 1 26 1 1 1 1 1 C17 C 13 170.15 4 AcC=O bmse010020 1 27 1 1 1 1 1 C18 C 13 170.57 4 AcC=O bmse010020 1 28 1 1 1 1 1 H42 H 1 1.92 4 AcMe bmse010020 1 29 1 1 1 1 1 H43 H 1 1.92 4 AcMe bmse010020 1 30 1 1 1 1 1 H44 H 1 1.92 4 AcMe bmse010020 1 31 1 1 1 1 1 H45 H 1 2.00 4 AcMe bmse010020 1 32 1 1 1 1 1 H46 H 1 2.00 4 AcMe bmse010020 1 33 1 1 1 1 1 H47 H 1 2.00 4 AcMe bmse010020 1 34 1 1 1 1 1 H48 H 1 2.07 4 AcMe bmse010020 1 35 1 1 1 1 1 H49 H 1 2.07 4 AcMe bmse010020 1 36 1 1 1 1 1 H50 H 1 2.07 4 AcMe bmse010020 1 37 1 1 1 1 1 H39 H 1 1.51 1 BB bmse010020 1 38 1 1 1 1 1 H40 H 1 1.51 1 BB bmse010020 1 39 1 1 1 1 1 H41 H 1 1.51 1 BB bmse010020 1 40 1 1 1 1 1 H51 H 1 3.86 1 OMe bmse010020 1 41 1 1 1 1 1 H52 H 1 3.86 1 OMe bmse010020 1 42 1 1 1 1 1 H53 H 1 3.86 1 OMe bmse010020 1 43 1 1 1 1 1 H54 H 1 3.86 1 OMe bmse010020 1 44 1 1 1 1 1 H55 H 1 3.86 1 OMe bmse010020 1 45 1 1 1 1 1 H56 H 1 3.86 1 OMe bmse010020 1 46 1 1 1 1 1 H57 H 1 3.80 1 BOMe bmse010020 1 47 1 1 1 1 1 H58 H 1 3.80 1 BOMe bmse010020 1 48 1 1 1 1 1 H59 H 1 3.80 1 BOMe bmse010020 1 49 1 1 1 1 1 H60 H 1 3.80 1 BOMe bmse010020 1 50 1 1 1 1 1 H61 H 1 3.80 1 BOMe bmse010020 1 51 1 1 1 1 1 H62 H 1 3.80 1 BOMe bmse010020 1 52 1 1 1 1 1 H68 H 1 4.29 1 G2 bmse010020 1 53 1 1 1 1 1 H70 H 1 5.79 1 BA bmse010020 1 54 1 1 1 1 1 H72 H 1 6.11 1 A bmse010020 1 55 1 1 1 1 1 H71 H 1 4.59 1 B bmse010020 1 56 1 1 1 1 1 H66 H 1 6.55 1 B2 bmse010020 1 57 1 1 1 1 1 H67 H 1 6.55 1 B6 bmse010020 1 58 1 1 1 1 1 H65 H 1 6.94 1 A2 bmse010020 1 59 1 1 1 1 1 H64 H 1 6.81 1 A5 bmse010020 1 60 1 1 1 1 1 H63 H 1 6.95 1 A6 bmse010020 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 bmse010020 1 1 2 bmse010020 1 1 3 bmse010020 1 2 25 bmse010020 1 2 26 bmse010020 1 2 27 bmse010020 1 3 28 bmse010020 1 3 29 bmse010020 1 3 30 bmse010020 1 3 31 bmse010020 1 3 32 bmse010020 1 3 33 bmse010020 1 3 34 bmse010020 1 3 35 bmse010020 1 3 36 bmse010020 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 bmse010020 _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 bmse010020 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 bmse010020 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 C2 C 13 20.62 4 AcMe bmse010020 2 2 1 1 1 1 1 C3 C 13 20.96 4 AcMe bmse010020 2 3 1 1 1 1 1 C4 C 13 21.14 4 AcMe bmse010020 2 4 1 1 1 1 1 C1 C 13 22.58 1 BB bmse010020 2 5 1 1 1 1 1 C5 C 13 56.02 1 AOMe bmse010020 2 6 1 1 1 1 1 C6 C 13 56.02 1 AOMe bmse010020 2 7 1 1 1 1 1 C7 C 13 56.33 1 BOMe bmse010020 2 8 1 1 1 1 1 C8 C 13 56.33 1 BOMe bmse010020 2 9 1 1 1 1 1 C14 C 13 64.43 1 G bmse010020 2 10 1 1 1 1 1 C15 C 13 72.70 1 BA bmse010020 2 11 1 1 1 1 1 C26 C 13 76.69 1 A bmse010020 2 12 1 1 1 1 1 C25 C 13 81.52 1 B bmse010020 2 13 1 1 1 1 1 C12 C 13 103.91 1 B2 bmse010020 2 14 1 1 1 1 1 C13 C 13 103.91 1 B6 bmse010020 2 15 1 1 1 1 1 C11 C 13 112.03 1 A2 bmse010020 2 16 1 1 1 1 1 C10 C 13 112.31 1 A5 bmse010020 2 17 1 1 1 1 1 C9 C 13 120.59 1 A6 bmse010020 2 18 1 1 1 1 1 C19 C 13 130.68 1 A1 bmse010020 2 19 1 1 1 1 1 C20 C 13 137.06 1 B1 bmse010020 2 20 1 1 1 1 1 C27 C 13 138.53 1 B4 bmse010020 2 21 1 1 1 1 1 C22 C 13 150.05 1 A3 bmse010020 2 22 1 1 1 1 1 C21 C 13 150.25 1 A4 bmse010020 2 23 1 1 1 1 1 C23 C 13 153.68 1 B3 bmse010020 2 24 1 1 1 1 1 C24 C 13 153.68 1 B5 bmse010020 2 25 1 1 1 1 1 C16 C 13 169.78 4 AcC=O bmse010020 2 26 1 1 1 1 1 C17 C 13 170.14 4 AcC=O bmse010020 2 27 1 1 1 1 1 C18 C 13 170.59 4 AcC=O bmse010020 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 bmse010020 2 1 2 bmse010020 2 1 3 bmse010020 2 2 25 bmse010020 2 2 26 bmse010020 2 2 27 bmse010020 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 bmse010020 _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 bmse010020 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 bmse010020 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 C2 C 13 20.36 4 AcMe bmse010020 3 2 1 1 1 1 1 C3 C 13 20.62 4 AcMe bmse010020 3 3 1 1 1 1 1 C4 C 13 20.96 4 AcMe bmse010020 3 4 1 1 1 1 1 C1 C 13 22.03 1 BB bmse010020 3 5 1 1 1 1 1 C5 C 13 55.43 1 AOMe bmse010020 3 6 1 1 1 1 1 C6 C 13 55.50 1 AOMe bmse010020 3 7 1 1 1 1 1 C7 C 13 55.80 1 BOMe bmse010020 3 8 1 1 1 1 1 C8 C 13 55.80 1 BOMe bmse010020 3 9 1 1 1 1 1 C14 C 13 63.36 1 G bmse010020 3 10 1 1 1 1 1 C15 C 13 71.70 1 BA bmse010020 3 11 1 1 1 1 1 C26 C 13 75.65 1 A bmse010020 3 12 1 1 1 1 1 C25 C 13 80.30 1 B bmse010020 3 13 1 1 1 1 1 C12 C 13 102.90 1 B2 bmse010020 3 14 1 1 1 1 1 C13 C 13 102.90 1 B6 bmse010020 3 15 1 1 1 1 1 C11 C 13 110.80 1 A2 bmse010020 3 16 1 1 1 1 1 C10 C 13 111.51 1 A5 bmse010020 3 17 1 1 1 1 1 C9 C 13 119.58 1 A6 bmse010020 3 18 1 1 1 1 1 C19 C 13 129.28 1 A1 bmse010020 3 19 1 1 1 1 1 C20 C 13 135.43 1 B1 bmse010020 3 20 1 1 1 1 1 C27 C 13 137.28 1 B4 bmse010020 3 21 1 1 1 1 1 C22 C 13 148.53 1 A3 bmse010020 3 22 1 1 1 1 1 C21 C 13 148.74 1 A4 bmse010020 3 23 1 1 1 1 1 C23 C 13 152.27 1 B3 bmse010020 3 24 1 1 1 1 1 C24 C 13 152.27 1 B5 bmse010020 3 25 1 1 1 1 1 C16 C 13 169.11 4 AcC=O bmse010020 3 26 1 1 1 1 1 C17 C 13 169.52 4 AcC=O bmse010020 3 27 1 1 1 1 1 C18 C 13 169.89 4 AcC=O bmse010020 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 bmse010020 3 1 2 bmse010020 3 1 3 bmse010020 3 2 25 bmse010020 3 2 26 bmse010020 3 2 27 bmse010020 3 stop_ save_