################################### # 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 bmse010446 _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 bmse010446 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 ? ? bmse010446 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 CX C 13 20.76 ? ? 1 ? ? ? AcMe ? bmse010446 1 2 1 1 1 CX C 13 20.76 ? ? 1 ? ? ? AcMe ? bmse010446 1 3 1 1 1 CX C 13 20.76 ? ? 1 ? ? ? AcMe ? bmse010446 1 4 1 1 1 CX C 13 20.85 ? ? 1 ? ? ? AcMe ? bmse010446 1 5 1 1 1 CX C 13 21.07 ? ? 1 ? ? ? A4AcMe ? bmse010446 1 6 1 1 1 CX C 13 50.64 ? ? 1 ? ? ? AB ? bmse010446 1 7 1 1 1 CX C 13 56.02 ? ? 1 ? ? ? AOMe ? bmse010446 1 8 1 1 1 CX C 13 56.26 ? ? 1 ? ? ? BOMe ? bmse010446 1 9 1 1 1 CX C 13 62.36 ? ? 1 ? ? ? BG ? bmse010446 1 10 1 1 1 CX C 13 64.98 ? ? 1 ? ? ? AG ? bmse010446 1 11 1 1 1 CX C 13 72.47 ? ? 1 ? ? ? BB ? bmse010446 1 12 1 1 1 CX C 13 73.95 ? ? 1 ? ? ? BA ? bmse010446 1 13 1 1 1 CX C 13 88.20 ? ? 1 ? ? ? AA ? bmse010446 1 14 1 1 1 CX C 13 110.13 ? ? 1 ? ? ? A2 ? bmse010446 1 15 1 1 1 CX C 13 111.74 ? ? 1 ? ? ? B2 ? bmse010446 1 16 1 1 1 CX C 13 115.87 ? ? 1 ? ? ? B6 ? bmse010446 1 17 1 1 1 CX C 13 118.40 ? ? 1 ? ? ? A6 ? bmse010446 1 18 1 1 1 CX C 13 122.97 ? ? 1 ? ? ? A5 ? bmse010446 1 19 1 1 1 CX C 13 127.58 ? ? 1 ? ? ? B5 ? bmse010446 1 20 1 1 1 CX C 13 129.80 ? ? 1 ? ? ? B1 ? bmse010446 1 21 1 1 1 CX C 13 139.29 ? ? 1 ? ? ? A1 ? bmse010446 1 22 1 1 1 CX C 13 139.84 ? ? 1 ? ? ? A4 ? bmse010446 1 23 1 1 1 CX C 13 144.61 ? ? 1 ? ? ? B3 ? bmse010446 1 24 1 1 1 CX C 13 148.54 ? ? 1 ? ? ? B4 ? bmse010446 1 25 1 1 1 CX C 13 151.39 ? ? 1 ? ? ? A3 ? bmse010446 1 26 1 1 1 CX C 13 168.96 ? ? 1 ? ? ? A4AcC=O ? bmse010446 1 27 1 1 1 CX C 13 169.87 ? ? 1 ? ? ? BAAcC=O ? bmse010446 1 28 1 1 1 CX C 13 170.10 ? ? 1 ? ? ? BBAcC=O ? bmse010446 1 29 1 1 1 CX C 13 170.45 ? ? 1 ? ? ? BGAcC=O ? bmse010446 1 30 1 1 1 CX C 13 170.75 ? ? 1 ? ? ? AGAcC=O ? bmse010446 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 bmse010446 _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 bmse010446 2 3 '1D 13C' 2 $sample_2 bmse010446 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 ? ? bmse010446 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 CX C 13 20.47 ? ? 1 ? ? ? AcMe ? bmse010446 2 2 1 1 1 CX C 13 20.56 ? ? 1 ? ? ? AcMe ? bmse010446 2 3 1 1 1 CX C 13 20.73 ? ? 1 ? ? ? AcMe ? bmse010446 2 4 1 1 1 CX C 13 20.73 ? ? 1 ? ? ? AcMe ? bmse010446 2 5 1 1 1 CX C 13 20.89 ? ? 1 ? ? ? A4AcMe ? bmse010446 2 6 1 1 1 CX C 13 51.45 ? ? 1 ? ? ? AB ? bmse010446 2 7 1 1 1 CX C 13 56.29 ? ? 1 ? ? ? AOMe ? bmse010446 2 8 1 1 1 CX C 13 56.59 ? ? 1 ? ? ? BOMe ? bmse010446 2 9 1 1 1 CX C 13 63.00 ? ? 1 ? ? ? BG ? bmse010446 2 10 1 1 1 CX C 13 65.79 ? ? 1 ? ? ? AG ? bmse010446 2 11 1 1 1 CX C 13 73.27 ? ? 1 ? ? ? BB ? bmse010446 2 12 1 1 1 CX C 13 74.55 ? ? 1 ? ? ? BA ? bmse010446 2 13 1 1 1 CX C 13 88.40 ? ? 1 ? ? ? AA ? bmse010446 2 14 1 1 1 CX C 13 111.11 ? ? 1 ? ? ? A2 ? bmse010446 2 15 1 1 1 CX C 13 113.19 ? ? 1 ? ? ? B2 ? bmse010446 2 16 1 1 1 CX C 13 116.84 ? ? 1 ? ? ? B6 ? bmse010446 2 17 1 1 1 CX C 13 118.78 ? ? 1 ? ? ? A6 ? bmse010446 2 18 1 1 1 CX C 13 123.80 ? ? 1 ? ? ? A5 ? bmse010446 2 19 1 1 1 CX C 13 128.83 ? ? 1 ? ? ? B5 ? bmse010446 2 20 1 1 1 CX C 13 131.06 ? ? 1 ? ? ? B1 ? bmse010446 2 21 1 1 1 CX C 13 140.82 ? ? 1 ? ? ? A1 ? bmse010446 2 22 1 1 1 CX C 13 140.92 ? ? 1 ? ? ? A4 ? bmse010446 2 23 1 1 1 CX C 13 145.31 ? ? 1 ? ? ? B3 ? bmse010446 2 24 1 1 1 CX C 13 149.38 ? ? 1 ? ? ? B4 ? bmse010446 2 25 1 1 1 CX C 13 152.46 ? ? 1 ? ? ? A3 ? bmse010446 2 26 1 1 1 CX C 13 168.96 ? ? 1 ? ? ? A4AcC=O ? bmse010446 2 27 1 1 1 CX C 13 170.01 ? ? 1 ? ? ? BAAcC=O ? bmse010446 2 28 1 1 1 CX C 13 170.26 ? ? 1 ? ? ? BBAcC=O ? bmse010446 2 29 1 1 1 CX C 13 170.63 ? ? 1 ? ? ? BGAcC=O ? bmse010446 2 30 1 1 1 CX C 13 170.95 ? ? 1 ? ? ? AGAcC=O ? bmse010446 2 31 1 1 1 HX H 1 1.98 ? ? 1 ? ? ? AcMe ? bmse010446 2 32 1 1 1 HX H 1 2.00 ? ? 1 ? ? ? AcMe ? bmse010446 2 33 1 1 1 HX H 1 2.03 ? ? 1 ? ? ? AcMe ? bmse010446 2 34 1 1 1 HX H 1 2.04 ? ? 1 ? ? ? AcMe ? bmse010446 2 35 1 1 1 HX H 1 2.21 ? ? 1 ? ? ? A4AcMe ? bmse010446 2 36 1 1 1 HX H 1 3.78 ? ? 1 ? ? ? AB ? bmse010446 2 37 1 1 1 HX H 1 3.79 ? ? 1 ? ? ? AOMe ? bmse010446 2 38 1 1 1 HX H 1 3.82 ? ? 1 ? ? ? BG1 ? bmse010446 2 39 1 1 1 HX H 1 3.87 ? ? 1 ? ? ? BOMe ? bmse010446 2 40 1 1 1 HX H 1 4.17 ? ? 1 ? ? ? BG2 ? bmse010446 2 41 1 1 1 HX H 1 4.38 ? ? 1 ? ? ? AG ? bmse010446 2 42 1 1 1 HX H 1 5.38 ? ? 1 ? ? ? BB ? bmse010446 2 43 1 1 1 HX H 1 5.61 ? ? 1 ? ? ? AA ? bmse010446 2 44 1 1 1 HX H 1 5.92 ? ? 1 ? ? ? BA ? bmse010446 2 45 1 1 1 HX H 1 6.99 ? ? 1 ? ? ? B2 ? bmse010446 2 46 1 1 1 HX H 1 7.04 ? ? 1 ? ? ? B6 ? bmse010446 2 47 1 1 1 HX H 1 7.04 ? ? 1 ? ? ? A6 ? bmse010446 2 48 1 1 1 HX H 1 7.04 ? ? 1 ? ? ? A5 ? bmse010446 2 49 1 1 1 HX H 1 7.18 ? ? 1 ? ? ? A2 ? bmse010446 2 stop_ save_