################################### # 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 bmse010437 _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 bmse010437 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 ? ? bmse010437 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 21.16 ? ? 1 ? ? ? BA ? bmse010437 1 2 1 1 1 C2 C 13 55.81 ? ? 1 ? ? ? OMe ? bmse010437 1 3 1 1 1 C10 C 13 60.79 ? ? 1 ? ? ? G ? bmse010437 1 4 1 1 1 C17 C 13 73.72 ? ? 1 ? ? ? A ? bmse010437 1 5 1 1 1 C16 C 13 89.12 ? ? 1 ? ? ? B ? bmse010437 1 6 1 1 1 C9 C 13 113.07 ? ? 1 ? ? ? B2 ? bmse010437 1 7 1 1 1 C6 C 13 115.53 ? ? 1 ? ? ? A3 ? bmse010437 1 8 1 1 1 C7 C 13 115.53 ? ? 1 ? ? ? A5 ? bmse010437 1 9 1 1 1 C8 C 13 120.78 ? ? 1 ? ? ? B5 ? bmse010437 1 10 1 1 1 C3 C 13 121.96 ? ? 1 ? ? ? B6 ? bmse010437 1 11 1 1 1 C4 C 13 128.42 ? ? 1 ? ? ? A2 ? bmse010437 1 12 1 1 1 C5 C 13 128.42 ? ? 1 ? ? ? A6 ? bmse010437 1 13 1 1 1 C12 C 13 131.29 ? ? 1 ? ? ? A1 ? bmse010437 1 14 1 1 1 C11 C 13 133.99 ? ? 1 ? ? ? B1 ? bmse010437 1 15 1 1 1 C14 C 13 145.21 ? ? 1 ? ? ? B4 ? bmse010437 1 16 1 1 1 C15 C 13 150.97 ? ? 1 ? ? ? B3 ? bmse010437 1 17 1 1 1 C13 C 13 156.37 ? ? 1 ? ? ? A4 ? bmse010437 1 18 1 1 1 C10 C 13 60.79 ? ? 1 ? ? ? G ? bmse010437 1 19 1 1 1 C17 C 13 72.72 ? ? 1 ? ? ? A ? bmse010437 1 20 1 1 1 C16 C 13 87.06 ? ? 1 ? ? ? B ? bmse010437 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 bmse010437 _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 bmse010437 2 3 '1D 13C' 2 $sample_2 bmse010437 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 ? ? bmse010437 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 21.08 ? ? 1 ? ? ? BA ? bmse010437 2 2 1 1 1 C2 C 13 56.24 ? ? 1 ? ? ? OMe ? bmse010437 2 3 1 1 1 C10 C 13 61.73 ? ? 1 ? ? ? G ? bmse010437 2 4 1 1 1 C17 C 13 73.84 ? ? 1 ? ? ? A ? bmse010437 2 5 1 1 1 C16 C 13 89.41 ? ? 1 ? ? ? B ? bmse010437 2 6 1 1 1 C9 C 13 114.18 ? ? 1 ? ? ? B2 ? bmse010437 2 7 1 1 1 C6 C 13 115.62 ? ? 1 ? ? ? A3 ? bmse010437 2 8 1 1 1 C7 C 13 115.62 ? ? 1 ? ? ? A5 ? bmse010437 2 9 1 1 1 C8 C 13 120.73 ? ? 1 ? ? ? B5 ? bmse010437 2 10 1 1 1 C3 C 13 122.21 ? ? 1 ? ? ? B6 ? bmse010437 2 11 1 1 1 C4 C 13 129.10 ? ? 1 ? ? ? A2 ? bmse010437 2 12 1 1 1 C5 C 13 129.10 ? ? 1 ? ? ? A6 ? bmse010437 2 13 1 1 1 C12 C 13 133.16 ? ? 1 ? ? ? A1 ? bmse010437 2 14 1 1 1 C11 C 13 133.35 ? ? 1 ? ? ? B1 ? bmse010437 2 15 1 1 1 C14 C 13 147.33 ? ? 1 ? ? ? B4 ? bmse010437 2 16 1 1 1 C15 C 13 151.67 ? ? 1 ? ? ? B3 ? bmse010437 2 17 1 1 1 C13 C 13 157.63 ? ? 1 ? ? ? A4 ? bmse010437 2 18 1 1 1 H24 H 1 2.27 ? ? 1 ? ? ? BA ? bmse010437 2 19 1 1 1 H23 H 1 2.27 ? ? 1 ? ? ? BA ? bmse010437 2 20 1 1 1 H25 H 1 2.27 ? ? 1 ? ? ? BA ? bmse010437 2 21 1 1 1 H36 H 1 3.43 ? ? 1 ? ? ? G2 ? bmse010437 2 22 1 1 1 H37 H 1 3.64 ? ? 1 ? ? ? G1 ? bmse010437 2 23 1 1 1 H27 H 1 3.85 ? ? 1 ? ? ? OMe ? bmse010437 2 24 1 1 1 H26 H 1 3.85 ? ? 1 ? ? ? OMe ? bmse010437 2 25 1 1 1 H28 H 1 3.85 ? ? 1 ? ? ? OMe ? bmse010437 2 26 1 1 1 H38 H 1 4.03 ? ? 1 ? ? ? B ? bmse010437 2 27 1 1 1 H39 H 1 4.83 ? ? 1 ? ? ? A ? bmse010437 2 28 1 1 1 H29 H 1 6.66 ? ? 1 ? ? ? B6 ? bmse010437 2 29 1 1 1 H32 H 1 6.79 ? ? 1 ? ? ? A3 ? bmse010437 2 30 1 1 1 H33 H 1 6.79 ? ? 1 ? ? ? A5 ? bmse010437 2 31 1 1 1 H35 H 1 6.85 ? ? 1 ? ? ? B2 ? bmse010437 2 32 1 1 1 H34 H 1 7.07 ? ? 1 ? ? ? B5 ? bmse010437 2 33 1 1 1 H30 H 1 7.28 ? ? 1 ? ? ? A2 ? bmse010437 2 34 1 1 1 H31 H 1 7.28 ? ? 1 ? ? ? A6 ? bmse010437 2 35 1 1 1 H41 H 1 8.26 ? ? 1 ? ? ? A4OH ? bmse010437 2 36 1 1 1 C10 C 13 61.64 ? ? 1 ? ? ? G ? bmse010437 2 37 1 1 1 C17 C 13 73.55 ? ? 1 ? ? ? A ? bmse010437 2 38 1 1 1 C16 C 13 87.53 ? ? 1 ? ? ? B ? bmse010437 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 bmse010437 _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 bmse010437 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 ? ? bmse010437 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 20.51 ? ? 1 ? ? ? BA ? bmse010437 3 2 1 1 1 C2 C 13 55.55 ? ? 1 ? ? ? OMe ? bmse010437 3 3 1 1 1 C10 C 13 60.00 ? ? 1 ? ? ? G ? bmse010437 3 4 1 1 1 C17 C 13 70.94 ? ? 1 ? ? ? A ? bmse010437 3 5 1 1 1 C16 C 13 85.34 ? ? 1 ? ? ? B ? bmse010437 3 6 1 1 1 C9 C 13 113.46 ? ? 1 ? ? ? B2 ? bmse010437 3 7 1 1 1 C6 C 13 114.35 ? ? 1 ? ? ? A3 ? bmse010437 3 8 1 1 1 C7 C 13 114.35 ? ? 1 ? ? ? A5 ? bmse010437 3 9 1 1 1 C8 C 13 116.69 ? ? 1 ? ? ? B5 ? bmse010437 3 10 1 1 1 C3 C 13 120.75 ? ? 1 ? ? ? B6 ? bmse010437 3 11 1 1 1 C4 C 13 127.75 ? ? 1 ? ? ? A2 ? bmse010437 3 12 1 1 1 C5 C 13 127.75 ? ? 1 ? ? ? A6 ? bmse010437 3 13 1 1 1 C12 C 13 130.38 ? ? 1 ? ? ? A1 ? bmse010437 3 14 1 1 1 C11 C 13 132.21 ? ? 1 ? ? ? B1 ? bmse010437 3 15 1 1 1 C14 C 13 146.17 ? ? 1 ? ? ? B4 ? bmse010437 3 16 1 1 1 C15 C 13 149.60 ? ? 1 ? ? ? B3 ? bmse010437 3 17 1 1 1 C13 C 13 156.19 ? ? 1 ? ? ? A4 ? bmse010437 3 18 1 1 1 C10 C 13 59.89 ? ? 1 ? ? ? G ? bmse010437 3 19 1 1 1 C17 C 13 71.41 ? ? 1 ? ? ? A ? bmse010437 3 20 1 1 1 C16 C 13 84.57 ? ? 1 ? ? ? B ? bmse010437 3 stop_ save_