################################### # 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 bmse010171 _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 bmse010171 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 ? ? bmse010171 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _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 C3 C 13 20.74 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010171 1 2 ? ? 1 1 ? 1 C2 C 13 20.82 ? ? 1 ? ? ? ? ? GAcMe ? bmse010171 1 3 ? ? 1 1 ? 1 C1 C 13 21.10 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010171 1 4 ? ? 1 1 ? 1 C4 C 13 55.84 ? ? 4 ? ? ? ? ? OMe ? bmse010171 1 5 ? ? 1 1 ? 1 C5 C 13 56.09 ? ? 4 ? ? ? ? ? OMe ? bmse010171 1 6 ? ? 1 1 ? 1 C6 C 13 56.13 ? ? 4 ? ? ? ? ? OMe ? bmse010171 1 7 ? ? 1 1 ? 1 C20 C 13 63.12 ? ? 1 ? ? ? ? ? G ? bmse010171 1 8 ? ? 1 1 ? 1 C15 C 13 65.17 ? ? 1 ? ? ? ? ? BG ? bmse010171 1 9 ? ? 1 1 ? 1 C34 C 13 79.98 ? ? 1 ? ? ? ? ? A ? bmse010171 1 10 ? ? 1 1 ? 1 C33 C 13 82.11 ? ? 1 ? ? ? ? ? B ? bmse010171 1 11 ? ? 1 1 ? 1 C16 C 13 109.93 ? ? 1 ? ? ? ? ? B2 ? bmse010171 1 12 ? ? 1 1 ? 1 C17 C 13 110.29 ? ? 1 ? ? ? ? ? C2 ? bmse010171 1 13 ? ? 1 1 ? 1 C18 C 13 111.14 ? ? 1 ? ? ? ? ? A2 ? bmse010171 1 14 ? ? 1 1 ? 1 C13 C 13 114.77 ? ? 1 ? ? ? ? ? C5 ? bmse010171 1 15 ? ? 1 1 ? 1 C12 C 13 119.31 ? ? 1 ? ? ? ? ? B5 ? bmse010171 1 16 ? ? 1 1 ? 1 C11 C 13 119.46 ? ? 1 ? ? ? ? ? A6 ? bmse010171 1 17 ? ? 1 1 ? 1 C9 C 13 119.93 ? ? 1 ? ? ? ? ? B6 ? bmse010171 1 18 ? ? 1 1 ? 1 C7 C 13 122.39 ? ? 1 ? ? ? ? ? BB ? bmse010171 1 19 ? ? 1 1 ? 1 C14 C 13 122.94 ? ? 1 ? ? ? ? ? A5 ? bmse010171 1 20 ? ? 1 1 ? 1 C10 C 13 126.32 ? ? 1 ? ? ? ? ? C6 ? bmse010171 1 21 ? ? 1 1 ? 1 C25 C 13 130.99 ? ? 1 ? ? ? ? ? C1 ? bmse010171 1 22 ? ? 1 1 ? 1 C24 C 13 132.03 ? ? 1 ? ? ? ? ? B1 ? bmse010171 1 23 ? ? 1 1 ? 1 C8 C 13 133.93 ? ? 1 ? ? ? ? ? BA ? bmse010171 1 24 ? ? 1 1 ? 1 C26 C 13 136.05 ? ? 1 ? ? ? ? ? A1 ? bmse010171 1 25 ? ? 1 1 ? 1 C27 C 13 139.89 ? ? 1 ? ? ? ? ? A4 ? bmse010171 1 26 ? ? 1 1 ? 1 C28 C 13 147.31 ? ? 1 ? ? ? ? ? B4 ? bmse010171 1 27 ? ? 1 1 ? 1 C31 C 13 150.68 ? ? 1 ? ? ? ? ? C3 ? bmse010171 1 28 ? ? 1 1 ? 1 C32 C 13 151.13 ? ? 1 ? ? ? ? ? A3 ? bmse010171 1 29 ? ? 1 1 ? 1 C30 C 13 151.43 ? ? 1 ? ? ? ? ? B3 ? bmse010171 1 30 ? ? 1 1 ? 1 C29 C 13 152.81 ? ? 1 ? ? ? ? ? C4 ? bmse010171 1 31 ? ? 1 1 ? 1 C23 C 13 168.86 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010171 1 32 ? ? 1 1 ? 1 C21 C 13 170.82 ? ? 4 ? ? ? ? ? GAcC=O ? bmse010171 1 33 ? ? 1 1 ? 1 C22 C 13 170.95 ? ? 4 ? ? ? ? ? GAcC=O ? bmse010171 1 34 ? ? 1 1 ? 1 C19 C 13 190.96 ? ? 1 ? ? ? ? ? CA ? bmse010171 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 4 bmse010171 1 1 5 bmse010171 1 1 6 bmse010171 1 2 32 bmse010171 1 2 33 bmse010171 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 bmse010171 _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 bmse010171 2 3 '1D 13C' 2 $sample_2 bmse010171 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 ? ? bmse010171 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _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 C3 C 13 20.46 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010171 2 2 ? ? 1 1 ? 1 C2 C 13 20.62 ? ? 1 ? ? ? ? ? GAcMe ? bmse010171 2 3 ? ? 1 1 ? 1 C1 C 13 20.80 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010171 2 4 ? ? 1 1 ? 1 C4 C 13 56.24 ? ? 4 ? ? ? ? ? OMe ? bmse010171 2 5 ? ? 1 1 ? 1 C5 C 13 56.29 ? ? 4 ? ? ? ? ? OMe ? bmse010171 2 6 ? ? 1 1 ? 1 C6 C 13 56.51 ? ? 4 ? ? ? ? ? OMe ? bmse010171 2 7 ? ? 1 1 ? 1 C20 C 13 63.32 ? ? 1 ? ? ? ? ? G ? bmse010171 2 8 ? ? 1 1 ? 1 C15 C 13 65.38 ? ? 1 ? ? ? ? ? BG ? bmse010171 2 9 ? ? 1 1 ? 1 C34 C 13 80.55 ? ? 1 ? ? ? ? ? A ? bmse010171 2 10 ? ? 1 1 ? 1 C33 C 13 81.82 ? ? 1 ? ? ? ? ? B ? bmse010171 2 11 ? ? 1 1 ? 1 C16 C 13 111.36 ? ? 1 ? ? ? ? ? B2 ? bmse010171 2 12 ? ? 1 1 ? 1 C17 C 13 111.36 ? ? 1 ? ? ? ? ? C2 ? bmse010171 2 13 ? ? 1 1 ? 1 C18 C 13 112.68 ? ? 1 ? ? ? ? ? A2 ? bmse010171 2 14 ? ? 1 1 ? 1 C13 C 13 115.94 ? ? 1 ? ? ? ? ? C5 ? bmse010171 2 15 ? ? 1 1 ? 1 C12 C 13 119.62 ? ? 1 ? ? ? ? ? B5 ? bmse010171 2 16 ? ? 1 1 ? 1 C11 C 13 120.33 ? ? 1 ? ? ? ? ? A6 ? bmse010171 2 17 ? ? 1 1 ? 1 C9 C 13 120.53 ? ? 1 ? ? ? ? ? B6 ? bmse010171 2 18 ? ? 1 1 ? 1 C7 C 13 123.35 ? ? 1 ? ? ? ? ? BB ? bmse010171 2 19 ? ? 1 1 ? 1 C14 C 13 123.53 ? ? 1 ? ? ? ? ? A5 ? bmse010171 2 20 ? ? 1 1 ? 1 C10 C 13 126.04 ? ? 1 ? ? ? ? ? C6 ? bmse010171 2 21 ? ? 1 1 ? 1 C25 C 13 132.08 ? ? 1 ? ? ? ? ? C1 ? bmse010171 2 22 ? ? 1 1 ? 1 C24 C 13 132.61 ? ? 1 ? ? ? ? ? B1 ? bmse010171 2 23 ? ? 1 1 ? 1 C8 C 13 134.20 ? ? 1 ? ? ? ? ? BA ? bmse010171 2 24 ? ? 1 1 ? 1 C26 C 13 136.78 ? ? 1 ? ? ? ? ? A1 ? bmse010171 2 25 ? ? 1 1 ? 1 C27 C 13 140.85 ? ? 1 ? ? ? ? ? A4 ? bmse010171 2 26 ? ? 1 1 ? 1 C28 C 13 148.54 ? ? 1 ? ? ? ? ? B4 ? bmse010171 2 27 ? ? 1 1 ? 1 C31 C 13 151.58 ? ? 1 ? ? ? ? ? C3 ? bmse010171 2 28 ? ? 1 1 ? 1 C32 C 13 152.02 ? ? 1 ? ? ? ? ? A3 ? bmse010171 2 29 ? ? 1 1 ? 1 C30 C 13 152.28 ? ? 1 ? ? ? ? ? B3 ? bmse010171 2 30 ? ? 1 1 ? 1 C29 C 13 153.36 ? ? 1 ? ? ? ? ? C4 ? bmse010171 2 31 ? ? 1 1 ? 1 C23 C 13 168.87 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010171 2 32 ? ? 1 1 ? 1 C21 C 13 170.77 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010171 2 33 ? ? 1 1 ? 1 C22 C 13 170.77 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010171 2 34 ? ? 1 1 ? 1 C19 C 13 191.26 ? ? 1 ? ? ? ? ? CA ? bmse010171 2 35 ? ? 1 1 ? 1 H48 H 1 1.91 ? ? 4 ? ? ? ? ? AcMe ? bmse010171 2 36 ? ? 1 1 ? 1 H49 H 1 1.91 ? ? 4 ? ? ? ? ? AcMe ? bmse010171 2 37 ? ? 1 1 ? 1 H47 H 1 1.91 ? ? 4 ? ? ? ? ? AcMe ? bmse010171 2 38 ? ? 1 1 ? 1 H50 H 1 2.03 ? ? 4 ? ? ? ? ? AcMe ? bmse010171 2 39 ? ? 1 1 ? 1 H51 H 1 2.03 ? ? 4 ? ? ? ? ? AcMe ? bmse010171 2 40 ? ? 1 1 ? 1 H52 H 1 2.03 ? ? 4 ? ? ? ? ? AcMe ? bmse010171 2 41 ? ? 1 1 ? 1 H54 H 1 2.07 ? ? 4 ? ? ? ? ? AcMe ? bmse010171 2 42 ? ? 1 1 ? 1 H53 H 1 2.07 ? ? 4 ? ? ? ? ? AcMe ? bmse010171 2 43 ? ? 1 1 ? 1 H55 H 1 2.07 ? ? 4 ? ? ? ? ? AcMe ? bmse010171 2 44 ? ? 1 1 ? 1 H57 H 1 3.81 ? ? 4 ? ? ? ? ? OMe ? bmse010171 2 45 ? ? 1 1 ? 1 H58 H 1 3.81 ? ? 4 ? ? ? ? ? OMe ? bmse010171 2 46 ? ? 1 1 ? 1 H56 H 1 3.81 ? ? 4 ? ? ? ? ? OMe ? bmse010171 2 47 ? ? 1 1 ? 1 H59 H 1 3.83 ? ? 4 ? ? ? ? ? OMe ? bmse010171 2 48 ? ? 1 1 ? 1 H60 H 1 3.83 ? ? 4 ? ? ? ? ? OMe ? bmse010171 2 49 ? ? 1 1 ? 1 H61 H 1 3.83 ? ? 4 ? ? ? ? ? OMe ? bmse010171 2 50 ? ? 1 1 ? 1 H64 H 1 3.97 ? ? 4 ? ? ? ? ? OMe ? bmse010171 2 51 ? ? 1 1 ? 1 H63 H 1 3.97 ? ? 4 ? ? ? ? ? OMe ? bmse010171 2 52 ? ? 1 1 ? 1 H62 H 1 3.97 ? ? 4 ? ? ? ? ? OMe ? bmse010171 2 53 ? ? 1 1 ? 1 H79 H 1 4.45 ? ? 1 ? ? ? ? ? G1 ? bmse010171 2 54 ? ? 1 1 ? 1 H80 H 1 4.56 ? ? 1 ? ? ? ? ? G2 ? bmse010171 2 55 ? ? 1 1 ? 1 H73 H 1 4.67 ? ? 1 ? ? ? ? ? BG ? bmse010171 2 56 ? ? 1 1 ? 1 H74 H 1 4.91 ? ? 1 ? ? ? ? ? B ? bmse010171 2 57 ? ? 1 1 ? 1 H82 H 1 5.84 ? ? 1 ? ? ? ? ? A ? bmse010171 2 58 ? ? 1 1 ? 1 H65 H 1 6.27 ? ? 1 ? ? ? ? ? BB ? bmse010171 2 59 ? ? 1 1 ? 1 H66 H 1 6.63 ? ? 1 ? ? ? ? ? BA ? bmse010171 2 60 ? ? 1 1 ? 1 H67 H 1 6.93 ? ? 1 ? ? ? ? ? B6 ? bmse010171 2 61 ? ? 1 1 ? 1 H70 H 1 7.01 ? ? 1 ? ? ? ? ? B5 ? bmse010171 2 62 ? ? 1 1 ? 1 H72 H 1 7.03 ? ? 1 ? ? ? ? ? A5 ? bmse010171 2 63 ? ? 1 1 ? 1 H69 H 1 7.14 ? ? 1 ? ? ? ? ? A6 ? bmse010171 2 64 ? ? 1 1 ? 1 H75 H 1 7.15 ? ? 1 ? ? ? ? ? B2 ? bmse010171 2 65 ? ? 1 1 ? 1 H71 H 1 7.15 ? ? 1 ? ? ? ? ? C5 ? bmse010171 2 66 ? ? 1 1 ? 1 H77 H 1 7.36 ? ? 1 ? ? ? ? ? A2 ? bmse010171 2 67 ? ? 1 1 ? 1 H68 H 1 7.39 ? ? 1 ? ? ? ? ? C6 ? bmse010171 2 68 ? ? 1 1 ? 1 H76 H 1 7.46 ? ? 1 ? ? ? ? ? C2 ? bmse010171 2 69 ? ? 1 1 ? 1 H78 H 1 9.81 ? ? 1 ? ? ? ? ? CA ? bmse010171 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 3 bmse010171 2 1 4 bmse010171 2 1 5 bmse010171 2 2 35 bmse010171 2 2 36 bmse010171 2 2 37 bmse010171 2 2 38 bmse010171 2 2 39 bmse010171 2 2 40 bmse010171 2 2 41 bmse010171 2 2 42 bmse010171 2 2 43 bmse010171 2 3 44 bmse010171 2 3 45 bmse010171 2 3 46 bmse010171 2 3 47 bmse010171 2 3 48 bmse010171 2 3 49 bmse010171 2 3 50 bmse010171 2 3 51 bmse010171 2 3 52 bmse010171 2 stop_ save_