################################### # 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 bmse010432 _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 bmse010432 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 ? ? bmse010432 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 C2 C 13 20.61 ? ? 4 ? ? ? AcMe ? bmse010432 1 2 1 1 1 C3 C 13 20.74 ? ? 4 ? ? ? AcMe ? bmse010432 1 3 1 1 1 C4 C 13 20.99 ? ? 4 ? ? ? AcMe ? bmse010432 1 4 1 1 1 C1 C 13 21.09 ? ? 1 ? ? ? BA ? bmse010432 1 5 1 1 1 C5 C 13 55.70 ? ? 4 ? ? ? OMe ? bmse010432 1 6 1 1 1 C6 C 13 55.89 ? ? 4 ? ? ? OMe ? bmse010432 1 7 1 1 1 C13 C 13 62.48 ? ? 1 ? ? ? G ? bmse010432 1 8 1 1 1 C24 C 13 73.70 ? ? 1 ? ? ? A ? bmse010432 1 9 1 1 1 C23 C 13 80.57 ? ? 1 ? ? ? B ? bmse010432 1 10 1 1 1 C12 C 13 111.84 ? ? 1 ? ? ? A2 ? bmse010432 1 11 1 1 1 C11 C 13 113.49 ? ? 1 ? ? ? B2 ? bmse010432 1 12 1 1 1 C9 C 13 119.54 ? ? 1 ? ? ? B5 ? bmse010432 1 13 1 1 1 C8 C 13 119.69 ? ? 1 ? ? ? A6 ? bmse010432 1 14 1 1 1 C7 C 13 121.21 ? ? 1 ? ? ? B6 ? bmse010432 1 15 1 1 1 C10 C 13 122.55 ? ? 1 ? ? ? A5 ? bmse010432 1 16 1 1 1 C14 C 13 133.53 ? ? 1 ? ? ? B1 ? bmse010432 1 17 1 1 1 C18 C 13 135.62 ? ? 1 ? ? ? A1 ? bmse010432 1 18 1 1 1 C19 C 13 139.69 ? ? 1 ? ? ? A4 ? bmse010432 1 19 1 1 1 C20 C 13 144.76 ? ? 1 ? ? ? B4 ? bmse010432 1 20 1 1 1 C21 C 13 150.86 ? ? 1 ? ? ? B3 ? bmse010432 1 21 1 1 1 C22 C 13 150.95 ? ? 1 ? ? ? A3 ? bmse010432 1 22 1 1 1 C16 C 13 168.79 ? ? 1 ? ? ? A4AcC=O ? bmse010432 1 23 1 1 1 C17 C 13 169.50 ? ? 1 ? ? ? AAcC=O ? bmse010432 1 24 1 1 1 C15 C 13 170.78 ? ? 1 ? ? ? GAcC=O ? bmse010432 1 25 1 1 1 C13 C 13 63.04 ? ? 1 ? ? ? G ? bmse010432 1 26 1 1 1 C24 C 13 74.54 ? ? 1 ? ? ? A ? bmse010432 1 27 1 1 1 C23 C 13 80.59 ? ? 1 ? ? ? B ? bmse010432 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 bmse010432 1 1 2 bmse010432 1 1 3 bmse010432 1 2 5 bmse010432 1 2 6 bmse010432 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 bmse010432 _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 bmse010432 2 3 '1D 13C' 2 $sample_2 bmse010432 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 ? ? bmse010432 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 C2 C 13 20.47 ? ? 4 ? ? ? AcMe ? bmse010432 2 2 1 1 1 C3 C 13 20.62 ? ? 4 ? ? ? AcMe ? bmse010432 2 3 1 1 1 C4 C 13 20.89 ? ? 4 ? ? ? AcMe ? bmse010432 2 4 1 1 1 C1 C 13 21.07 ? ? 1 ? ? ? BA ? bmse010432 2 5 1 1 1 C5 C 13 56.14 ? ? 4 ? ? ? OMe ? bmse010432 2 6 1 1 1 C6 C 13 56.27 ? ? 4 ? ? ? OMe ? bmse010432 2 7 1 1 1 C13 C 13 62.95 ? ? 1 ? ? ? G ? bmse010432 2 8 1 1 1 C24 C 13 74.58 ? ? 1 ? ? ? A ? bmse010432 2 9 1 1 1 C23 C 13 80.63 ? ? 1 ? ? ? B ? bmse010432 2 10 1 1 1 C12 C 13 112.63 ? ? 1 ? ? ? A2 ? bmse010432 2 11 1 1 1 C11 C 13 114.61 ? ? 1 ? ? ? B2 ? bmse010432 2 12 1 1 1 C9 C 13 120.07 ? ? 1 ? ? ? B5 ? bmse010432 2 13 1 1 1 C8 C 13 120.30 ? ? 1 ? ? ? A6 ? bmse010432 2 14 1 1 1 C7 C 13 121.85 ? ? 1 ? ? ? B6 ? bmse010432 2 15 1 1 1 C10 C 13 123.36 ? ? 1 ? ? ? A5 ? bmse010432 2 16 1 1 1 C14 C 13 133.79 ? ? 1 ? ? ? B1 ? bmse010432 2 17 1 1 1 C18 C 13 136.82 ? ? 1 ? ? ? A1 ? bmse010432 2 18 1 1 1 C19 C 13 140.73 ? ? 1 ? ? ? A4 ? bmse010432 2 19 1 1 1 C20 C 13 145.94 ? ? 1 ? ? ? B4 ? bmse010432 2 20 1 1 1 C21 C 13 151.83 ? ? 1 ? ? ? B3 ? bmse010432 2 21 1 1 1 C22 C 13 152.11 ? ? 1 ? ? ? A3 ? bmse010432 2 22 1 1 1 C16 C 13 168.92 ? ? 1 ? ? ? A4AcC=O ? bmse010432 2 23 1 1 1 C17 C 13 169.91 ? ? 1 ? ? ? AAcC=O ? bmse010432 2 24 1 1 1 C15 C 13 170.76 ? ? 1 ? ? ? GAcC=O ? bmse010432 2 25 1 1 1 H37 H 1 1.94 ? ? 4 ? ? ? AcMe ? bmse010432 2 26 1 1 1 H39 H 1 1.94 ? ? 4 ? ? ? AcMe ? bmse010432 2 27 1 1 1 H38 H 1 1.94 ? ? 4 ? ? ? AcMe ? bmse010432 2 28 1 1 1 H41 H 1 2.08 ? ? 4 ? ? ? AcMe ? bmse010432 2 29 1 1 1 H40 H 1 2.08 ? ? 4 ? ? ? AcMe ? bmse010432 2 30 1 1 1 H42 H 1 2.08 ? ? 4 ? ? ? AcMe ? bmse010432 2 31 1 1 1 H34 H 1 2.22 ? ? 1 ? ? ? BA ? bmse010432 2 32 1 1 1 H35 H 1 2.22 ? ? 1 ? ? ? BA ? bmse010432 2 33 1 1 1 H36 H 1 2.22 ? ? 1 ? ? ? BA ? bmse010432 2 34 1 1 1 H45 H 1 2.25 ? ? 4 ? ? ? AcMe ? bmse010432 2 35 1 1 1 H44 H 1 2.25 ? ? 4 ? ? ? AcMe ? bmse010432 2 36 1 1 1 H43 H 1 2.25 ? ? 4 ? ? ? AcMe ? bmse010432 2 37 1 1 1 H47 H 1 3.79 ? ? 4 ? ? ? OMe ? bmse010432 2 38 1 1 1 H46 H 1 3.79 ? ? 4 ? ? ? OMe ? bmse010432 2 39 1 1 1 H48 H 1 3.79 ? ? 4 ? ? ? OMe ? bmse010432 2 40 1 1 1 H49 H 1 3.83 ? ? 4 ? ? ? OMe ? bmse010432 2 41 1 1 1 H50 H 1 3.83 ? ? 4 ? ? ? OMe ? bmse010432 2 42 1 1 1 H51 H 1 3.83 ? ? 4 ? ? ? OMe ? bmse010432 2 43 1 1 1 H58 H 1 4.20 ? ? 1 ? ? ? G1 ? bmse010432 2 44 1 1 1 H59 H 1 4.37 ? ? 1 ? ? ? G2 ? bmse010432 2 45 1 1 1 H60 H 1 4.74 ? ? 1 ? ? ? B ? bmse010432 2 46 1 1 1 H61 H 1 6.06 ? ? 1 ? ? ? A ? bmse010432 2 47 1 1 1 H52 H 1 6.65 ? ? 1 ? ? ? B6 ? bmse010432 2 48 1 1 1 H56 H 1 6.82 ? ? 1 ? ? ? B2 ? bmse010432 2 49 1 1 1 H54 H 1 6.85 ? ? 1 ? ? ? B5 ? bmse010432 2 50 1 1 1 H55 H 1 7.04 ? ? 1 ? ? ? A5 ? bmse010432 2 51 1 1 1 H53 H 1 7.04 ? ? 1 ? ? ? A6 ? bmse010432 2 52 1 1 1 H57 H 1 7.23 ? ? 1 ? ? ? A2 ? bmse010432 2 53 1 1 1 C13 C 13 63.58 ? ? 1 ? ? ? G ? bmse010432 2 54 1 1 1 C24 C 13 75.38 ? ? 1 ? ? ? A ? bmse010432 2 55 1 1 1 C23 C 13 80.98 ? ? 1 ? ? ? B ? bmse010432 2 56 1 1 1 H58 H 1 3.99 ? ? 1 ? ? ? G1 ? bmse010432 2 57 1 1 1 H59 H 1 4.25 ? ? 1 ? ? ? G2 ? bmse010432 2 58 1 1 1 H61 H 1 6.10 ? ? 1 ? ? ? A ? bmse010432 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 bmse010432 2 1 2 bmse010432 2 1 3 bmse010432 2 2 5 bmse010432 2 2 6 bmse010432 2 3 25 bmse010432 2 3 26 bmse010432 2 3 27 bmse010432 2 3 28 bmse010432 2 3 29 bmse010432 2 3 30 bmse010432 2 3 34 bmse010432 2 3 35 bmse010432 2 3 36 bmse010432 2 4 37 bmse010432 2 4 38 bmse010432 2 4 39 bmse010432 2 4 40 bmse010432 2 4 41 bmse010432 2 4 42 bmse010432 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 bmse010432 _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 bmse010432 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 ? ? bmse010432 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 C2 C 13 20.31 ? ? 4 ? ? ? AcMe ? bmse010432 3 2 1 1 1 C3 C 13 20.40 ? ? 4 ? ? ? AcMe ? bmse010432 3 3 1 1 1 C4 C 13 20.62 ? ? 4 ? ? ? AcMe ? bmse010432 3 4 1 1 1 C1 C 13 20.68 ? ? 1 ? ? ? BA ? bmse010432 3 5 1 1 1 C5 C 13 55.47 ? ? 4 ? ? ? OMe ? bmse010432 3 6 1 1 1 C6 C 13 55.69 ? ? 4 ? ? ? OMe ? bmse010432 3 7 1 1 1 C13 C 13 61.80 ? ? 1 ? ? ? G ? bmse010432 3 8 1 1 1 C24 C 13 73.10 ? ? 1 ? ? ? A ? bmse010432 3 9 1 1 1 C23 C 13 78.71 ? ? 1 ? ? ? B ? bmse010432 3 10 1 1 1 C12 C 13 111.50 ? ? 1 ? ? ? A2 ? bmse010432 3 11 1 1 1 C11 C 13 113.60 ? ? 1 ? ? ? B2 ? bmse010432 3 12 1 1 1 C9 C 13 118.21 ? ? 1 ? ? ? B5 ? bmse010432 3 13 1 1 1 C8 C 13 119.17 ? ? 1 ? ? ? A6 ? bmse010432 3 14 1 1 1 C7 C 13 120.77 ? ? 1 ? ? ? B6 ? bmse010432 3 15 1 1 1 C10 C 13 122.50 ? ? 1 ? ? ? A5 ? bmse010432 3 16 1 1 1 C14 C 13 132.26 ? ? 1 ? ? ? B1 ? bmse010432 3 17 1 1 1 C18 C 13 135.45 ? ? 1 ? ? ? A1 ? bmse010432 3 18 1 1 1 C19 C 13 138.98 ? ? 1 ? ? ? A4 ? bmse010432 3 19 1 1 1 C20 C 13 144.24 ? ? 1 ? ? ? B4 ? bmse010432 3 20 1 1 1 C21 C 13 150.12 ? ? 1 ? ? ? B3 ? bmse010432 3 21 1 1 1 C22 C 13 150.53 ? ? 1 ? ? ? A3 ? bmse010432 3 22 1 1 1 C16 C 13 168.41 ? ? 1 ? ? ? A4AcC=O ? bmse010432 3 23 1 1 1 C17 C 13 169.26 ? ? 1 ? ? ? AAcC=O ? bmse010432 3 24 1 1 1 C15 C 13 170.03 ? ? 1 ? ? ? GAcC=O ? bmse010432 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 bmse010432 3 1 2 bmse010432 3 1 3 bmse010432 3 2 5 bmse010432 3 2 6 bmse010432 3 stop_ save_