################################### # 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_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001101 _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_ref_set01 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 bmse001101 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001101 1 3 '1D 13C' 1 $sample_1 bmse001101 1 4 '1D DEPT90' 1 $sample_1 bmse001101 1 5 '1D DEPT135' 1 $sample_1 bmse001101 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001101 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001101 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001101 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001101 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_topspin bmse001101 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.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.Ambiguity_code _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 3 1 1 1 BMET001101 C14 C 13 34.2686 1 bmse001101 1 2 4 1 1 1 BMET001101 C15 C 13 34.5916 1 bmse001101 1 3 5 1 1 1 BMET001101 C12 C 13 41.788 1 bmse001101 1 4 6 1 1 1 BMET001101 C8 C 13 26.97 1 bmse001101 1 5 7 1 1 1 BMET001101 C10 C 13 39.621 1 bmse001101 1 6 8 1 1 1 BMET001101 C6 C 13 45.623 1 bmse001101 1 7 9 1 1 1 BMET001101 C13 C 13 37.548 1 bmse001101 1 8 10 1 1 1 BMET001101 C5 C 13 46.956 1 bmse001101 1 9 11 1 1 1 BMET001101 C11 C 13 140.3735 1 bmse001101 1 10 12 1 1 1 BMET001101 C3 C 13 18.702 1 bmse001101 1 11 13 1 1 1 BMET001101 C4 C 13 153.678 1 bmse001101 1 12 14 1 1 1 BMET001101 C9 C 13 197.9964 1 bmse001101 1 13 15 1 1 1 BMET001101 C1 C 13 31.1116 2 bmse001101 1 14 16 1 1 1 BMET001101 C2 C 13 31.6523 2 bmse001101 1 15 17 1 1 1 BMET001101 C7 C 13 192.4026 1 bmse001101 1 16 18 1 1 1 BMET001101 H37 H 1 2.6889 1 bmse001101 1 17 19 1 1 1 BMET001101 H33 H 1 0.9645 2 bmse001101 1 18 20 1 1 1 BMET001101 H34 H 1 1.9164 2 bmse001101 1 19 21 1 1 1 BMET001101 H36 H 1 2.7342 1 bmse001101 1 20 22 1 1 1 BMET001101 H30 H 1 1.2106 2 bmse001101 1 21 23 1 1 1 BMET001101 H31 H 1 1.7665 2 bmse001101 1 22 24 1 1 1 BMET001101 H28 H 1 1.5936 2 bmse001101 1 23 25 1 1 1 BMET001101 H29 H 1 2.0012 2 bmse001101 1 24 26 1 1 1 BMET001101 H25 H 1 1.1404 1 bmse001101 1 25 27 1 1 1 BMET001101 H24 H 1 1.1404 1 bmse001101 1 26 28 1 1 1 BMET001101 H26 H 1 1.1404 1 bmse001101 1 27 29 1 1 1 BMET001101 H27 H 1 6.4771 1 bmse001101 1 28 30 1 1 1 BMET001101 H35 H 1 9.7235 1 bmse001101 1 29 31 1 1 1 BMET001101 H18 H 1 1.0713 2 bmse001101 1 30 32 1 1 1 BMET001101 H20 H 1 1.0713 2 bmse001101 1 31 33 1 1 1 BMET001101 H19 H 1 1.0713 2 bmse001101 1 32 34 1 1 1 BMET001101 H21 H 1 1.0839 2 bmse001101 1 33 35 1 1 1 BMET001101 H23 H 1 1.0839 2 bmse001101 1 34 36 1 1 1 BMET001101 H22 H 1 1.0839 2 bmse001101 1 35 37 1 1 1 BMET001101 H32 H 1 9.5244 1 bmse001101 1 stop_ save_