################################### # 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 bmse010448 _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 bmse010448 1 2 '1D 13C' 1 $sample_1 bmse010448 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 ? ? bmse010448 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 C4 C 13 20.48 ? ? 1 ? ? ? A4AcMe ? bmse010448 1 2 1 1 1 C1 C 13 20.72 ? ? 1 ? ? ? GAcMe ? bmse010448 1 3 1 1 1 C2 C 13 20.85 ? ? 1 ? ? ? BAcMe ? bmse010448 1 4 1 1 1 C3 C 13 21.01 ? ? 1 ? ? ? AAcMe ? bmse010448 1 5 1 1 1 C5 C 13 56.31 ? ? 1 ? ? ? OMe ? bmse010448 1 6 1 1 1 C6 C 13 56.31 ? ? 1 ? ? ? OMe ? bmse010448 1 7 1 1 1 C9 C 13 62.17 ? ? 1 ? ? ? G ? bmse010448 1 8 1 1 1 C17 C 13 72.24 ? ? 1 ? ? ? B ? bmse010448 1 9 1 1 1 C18 C 13 73.78 ? ? 1 ? ? ? A ? bmse010448 1 10 1 1 1 C7 C 13 104.05 ? ? 1 ? ? ? 2 ? bmse010448 1 11 1 1 1 C8 C 13 104.05 ? ? 1 ? ? ? 6 ? bmse010448 1 12 1 1 1 C19 C 13 129.13 ? ? 1 ? ? ? 4 ? bmse010448 1 13 1 1 1 C14 C 13 134.19 ? ? 1 ? ? ? 1 ? bmse010448 1 14 1 1 1 C15 C 13 152.45 ? ? 1 ? ? ? 3 ? bmse010448 1 15 1 1 1 C16 C 13 152.45 ? ? 1 ? ? ? 5 ? bmse010448 1 16 1 1 1 C13 C 13 168.51 ? ? 1 ? ? ? A4AcC=O ? bmse010448 1 17 1 1 1 C12 C 13 169.67 ? ? 1 ? ? ? AAcC=O ? bmse010448 1 18 1 1 1 C11 C 13 170.09 ? ? 1 ? ? ? BAcC=O ? bmse010448 1 19 1 1 1 C10 C 13 170.43 ? ? 1 ? ? ? GAcC=O ? bmse010448 1 20 1 1 1 H31 H 1 2.06 ? ? 1 ? ? ? GAcMe ? bmse010448 1 21 1 1 1 H30 H 1 2.06 ? ? 1 ? ? ? GAcMe ? bmse010448 1 22 1 1 1 H32 H 1 2.06 ? ? 1 ? ? ? GAcMe ? bmse010448 1 23 1 1 1 H33 H 1 2.08 ? ? 1 ? ? ? BAcMe ? bmse010448 1 24 1 1 1 H35 H 1 2.08 ? ? 1 ? ? ? BAcMe ? bmse010448 1 25 1 1 1 H34 H 1 2.08 ? ? 1 ? ? ? BAcMe ? bmse010448 1 26 1 1 1 H37 H 1 2.10 ? ? 1 ? ? ? AAcMe ? bmse010448 1 27 1 1 1 H38 H 1 2.10 ? ? 1 ? ? ? AAcMe ? bmse010448 1 28 1 1 1 H36 H 1 2.10 ? ? 1 ? ? ? AAcMe ? bmse010448 1 29 1 1 1 H40 H 1 2.33 ? ? 1 ? ? ? A4AcMe ? bmse010448 1 30 1 1 1 H39 H 1 2.33 ? ? 1 ? ? ? A4AcMe ? bmse010448 1 31 1 1 1 H41 H 1 2.33 ? ? 1 ? ? ? A4AcMe ? bmse010448 1 32 1 1 1 H44 H 1 3.83 ? ? 1 ? ? ? OMe ? bmse010448 1 33 1 1 1 H42 H 1 3.83 ? ? 1 ? ? ? OMe ? bmse010448 1 34 1 1 1 H43 H 1 3.83 ? ? 1 ? ? ? OMe ? bmse010448 1 35 1 1 1 H45 H 1 3.83 ? ? 1 ? ? ? OMe ? bmse010448 1 36 1 1 1 H47 H 1 3.83 ? ? 1 ? ? ? OMe ? bmse010448 1 37 1 1 1 H46 H 1 3.83 ? ? 1 ? ? ? OMe ? bmse010448 1 38 1 1 1 H50 H 1 3.83 ? ? 1 ? ? ? G1 ? bmse010448 1 39 1 1 1 H51 H 1 4.26 ? ? 1 ? ? ? G2 ? bmse010448 1 40 1 1 1 H52 H 1 5.42 ? ? 1 ? ? ? B ? bmse010448 1 41 1 1 1 H53 H 1 5.92 ? ? 1 ? ? ? A ? bmse010448 1 42 1 1 1 H48 H 1 6.61 ? ? 1 ? ? ? 2 ? bmse010448 1 43 1 1 1 H49 H 1 6.61 ? ? 1 ? ? ? 6 ? bmse010448 1 44 1 1 1 C9 C 13 61.42 ? ? 1 ? ? ? G ? bmse010448 1 45 1 1 1 C17 C 13 72.48 ? ? 1 ? ? ? B ? bmse010448 1 46 1 1 1 C18 C 13 73.03 ? ? 1 ? ? ? A ? bmse010448 1 47 1 1 1 C7 C 13 103.75 ? ? 1 ? ? ? 2 ? bmse010448 1 48 1 1 1 C8 C 13 103.75 ? ? 1 ? ? ? 6 ? bmse010448 1 49 1 1 1 C14 C 13 134.19 ? ? 1 ? ? ? 1 ? bmse010448 1 50 1 1 1 C15 C 13 152.27 ? ? 1 ? ? ? 3 ? bmse010448 1 51 1 1 1 C16 C 13 152.27 ? ? 1 ? ? ? 5 ? bmse010448 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 bmse010448 _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 1H' 2 $sample_2 bmse010448 2 4 '1D 13C' 2 $sample_2 bmse010448 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 ? ? bmse010448 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 C4 C 13 20.23 ? ? 1 ? ? ? A4AcMe ? bmse010448 2 2 1 1 1 C1 C 13 20.55 ? ? 1 ? ? ? GAcMe ? bmse010448 2 3 1 1 1 C2 C 13 20.71 ? ? 1 ? ? ? BAcMe ? bmse010448 2 4 1 1 1 C3 C 13 20.83 ? ? 1 ? ? ? AAcMe ? bmse010448 2 5 1 1 1 C5 C 13 56.58 ? ? 1 ? ? ? OMe ? bmse010448 2 6 1 1 1 C6 C 13 56.58 ? ? 1 ? ? ? OMe ? bmse010448 2 7 1 1 1 C9 C 13 62.85 ? ? 1 ? ? ? G ? bmse010448 2 8 1 1 1 C17 C 13 72.99 ? ? 1 ? ? ? B ? bmse010448 2 9 1 1 1 C18 C 13 74.45 ? ? 1 ? ? ? A ? bmse010448 2 10 1 1 1 C7 C 13 104.76 ? ? 1 ? ? ? 2 ? bmse010448 2 11 1 1 1 C8 C 13 104.76 ? ? 1 ? ? ? 6 ? bmse010448 2 12 1 1 1 C19 C 13 129.79 ? ? 1 ? ? ? 4 ? bmse010448 2 13 1 1 1 C14 C 13 135.85 ? ? 1 ? ? ? 1 ? bmse010448 2 14 1 1 1 C15 C 13 153.30 ? ? 1 ? ? ? 3 ? bmse010448 2 15 1 1 1 C16 C 13 153.30 ? ? 1 ? ? ? 5 ? bmse010448 2 16 1 1 1 C13 C 13 168.42 ? ? 1 ? ? ? A4AcC=O ? bmse010448 2 17 1 1 1 C12 C 13 170.00 ? ? 1 ? ? ? AAcC=O ? bmse010448 2 18 1 1 1 C11 C 13 170.21 ? ? 1 ? ? ? BAcC=O ? bmse010448 2 19 1 1 1 C10 C 13 170.65 ? ? 1 ? ? ? GAcC=O ? bmse010448 2 20 1 1 1 H31 H 1 1.99 ? ? 1 ? ? ? GAcMe ? bmse010448 2 21 1 1 1 H30 H 1 1.99 ? ? 1 ? ? ? GAcMe ? bmse010448 2 22 1 1 1 H32 H 1 1.99 ? ? 1 ? ? ? GAcMe ? bmse010448 2 23 1 1 1 H33 H 1 2.01 ? ? 1 ? ? ? BAcMe ? bmse010448 2 24 1 1 1 H35 H 1 2.01 ? ? 1 ? ? ? BAcMe ? bmse010448 2 25 1 1 1 H34 H 1 2.01 ? ? 1 ? ? ? BAcMe ? bmse010448 2 26 1 1 1 H37 H 1 2.08 ? ? 1 ? ? ? AAcMe ? bmse010448 2 27 1 1 1 H38 H 1 2.08 ? ? 1 ? ? ? AAcMe ? bmse010448 2 28 1 1 1 H36 H 1 2.08 ? ? 1 ? ? ? AAcMe ? bmse010448 2 29 1 1 1 H40 H 1 2.21 ? ? 1 ? ? ? A4AcMe ? bmse010448 2 30 1 1 1 H39 H 1 2.21 ? ? 1 ? ? ? A4AcMe ? bmse010448 2 31 1 1 1 H41 H 1 2.21 ? ? 1 ? ? ? A4AcMe ? bmse010448 2 32 1 1 1 H44 H 1 3.81 ? ? 1 ? ? ? OMe ? bmse010448 2 33 1 1 1 H42 H 1 3.81 ? ? 1 ? ? ? OMe ? bmse010448 2 34 1 1 1 H43 H 1 3.81 ? ? 1 ? ? ? OMe ? bmse010448 2 35 1 1 1 H45 H 1 3.81 ? ? 1 ? ? ? OMe ? bmse010448 2 36 1 1 1 H47 H 1 3.81 ? ? 1 ? ? ? OMe ? bmse010448 2 37 1 1 1 H46 H 1 3.81 ? ? 1 ? ? ? OMe ? bmse010448 2 38 1 1 1 H50 H 1 3.91 ? ? 1 ? ? ? G1 ? bmse010448 2 39 1 1 1 H51 H 1 4.23 ? ? 1 ? ? ? G2 ? bmse010448 2 40 1 1 1 H52 H 1 5.41 ? ? 1 ? ? ? B ? bmse010448 2 41 1 1 1 H53 H 1 5.95 ? ? 1 ? ? ? A ? bmse010448 2 42 1 1 1 H48 H 1 6.80 ? ? 1 ? ? ? 2 ? bmse010448 2 43 1 1 1 H49 H 1 6.80 ? ? 1 ? ? ? 6 ? bmse010448 2 44 1 1 1 C9 C 13 62.34 ? ? 1 ? ? ? G ? bmse010448 2 45 1 1 1 C17 C 13 72.99 ? ? 1 ? ? ? B ? bmse010448 2 46 1 1 1 C18 C 13 73.76 ? ? 1 ? ? ? A ? bmse010448 2 47 1 1 1 C7 C 13 104.67 ? ? 1 ? ? ? 2 ? bmse010448 2 48 1 1 1 C8 C 13 104.67 ? ? 1 ? ? ? 6 ? bmse010448 2 49 1 1 1 C14 C 13 135.63 ? ? 1 ? ? ? 1 ? bmse010448 2 50 1 1 1 C15 C 13 153.19 ? ? 1 ? ? ? 3 ? bmse010448 2 51 1 1 1 C16 C 13 153.19 ? ? 1 ? ? ? 5 ? bmse010448 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 bmse010448 _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 5 '1D 13C' 3 $sample_3 bmse010448 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 ? ? bmse010448 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 C4 C 13 20.08 ? ? 1 ? ? ? A4AcMe ? bmse010448 3 2 1 1 1 C1 C 13 20.39 ? ? 1 ? ? ? GAcMe ? bmse010448 3 3 1 1 1 C2 C 13 20.46 ? ? 1 ? ? ? BAcMe ? bmse010448 3 4 1 1 1 C3 C 13 20.65 ? ? 1 ? ? ? AAcMe ? bmse010448 3 5 1 1 1 C5 C 13 56.03 ? ? 1 ? ? ? OMe ? bmse010448 3 6 1 1 1 C6 C 13 56.03 ? ? 1 ? ? ? OMe ? bmse010448 3 7 1 1 1 C9 C 13 61.92 ? ? 1 ? ? ? G ? bmse010448 3 8 1 1 1 C17 C 13 71.73 ? ? 1 ? ? ? B ? bmse010448 3 9 1 1 1 C18 C 13 73.17 ? ? 1 ? ? ? A ? bmse010448 3 10 1 1 1 C7 C 13 103.59 ? ? 1 ? ? ? 2 ? bmse010448 3 11 1 1 1 C8 C 13 103.59 ? ? 1 ? ? ? 6 ? bmse010448 3 12 1 1 1 C19 C 13 127.83 ? ? 1 ? ? ? 4 ? bmse010448 3 13 1 1 1 C14 C 13 134.79 ? ? 1 ? ? ? 1 ? bmse010448 3 14 1 1 1 C15 C 13 151.64 ? ? 1 ? ? ? 3 ? bmse010448 3 15 1 1 1 C16 C 13 151.64 ? ? 1 ? ? ? 5 ? bmse010448 3 16 1 1 1 C13 C 13 167.93 ? ? 1 ? ? ? A4AcC=O ? bmse010448 3 17 1 1 1 C12 C 13 169.43 ? ? 1 ? ? ? AAcC=O ? bmse010448 3 18 1 1 1 C11 C 13 169.43 ? ? 1 ? ? ? BAcC=O ? bmse010448 3 19 1 1 1 C10 C 13 169.95 ? ? 1 ? ? ? GAcC=O ? bmse010448 3 stop_ save_