################################### # 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 bmse001193 _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 bmse001193 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001193 1 3 '1D 13C' 1 $sample_1 bmse001193 1 4 '1D DEPT90' 1 $sample_1 bmse001193 1 5 '1D DEPT135' 1 $sample_1 bmse001193 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001193 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001193 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001193 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001193 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 bmse001193 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 7 1 1 1 BMET001193 C16 C 13 135.1376 1 bmse001193 1 2 8 1 1 1 BMET001193 C14 C 13 139.6668 1 bmse001193 1 3 9 1 1 1 BMET001193 C13 C 13 131.913 1 bmse001193 1 4 10 1 1 1 BMET001193 C15 C 13 123.3308 1 bmse001193 1 5 11 1 1 1 BMET001193 C12 C 13 121.8971 1 bmse001193 1 6 12 1 1 1 BMET001193 C7 C 13 121.5078 1 bmse001193 1 7 13 1 1 1 BMET001193 C10 C 13 146.4605 1 bmse001193 1 8 14 1 1 1 BMET001193 C19 C 13 149.9416 4 bmse001193 1 9 15 1 1 1 BMET001193 C9 C 13 106.5618 1 bmse001193 1 10 16 1 1 1 BMET001193 C20 C 13 145.7458 4 bmse001193 1 11 17 1 1 1 BMET001193 C18 C 13 152.1806 4 bmse001193 1 12 18 1 1 1 BMET001193 C8 C 13 109.4149 1 bmse001193 1 13 19 1 1 1 BMET001193 C6 C 13 57.197 1 bmse001193 1 14 20 1 1 1 BMET001193 C5 C 13 28.2035 1 bmse001193 1 15 21 1 1 1 BMET001193 C17 C 13 152.051 4 bmse001193 1 16 22 1 1 1 BMET001193 C3 C 13 124.5432 4 bmse001193 1 17 23 1 1 1 BMET001193 C4 C 13 128.0052 4 bmse001193 1 18 24 1 1 1 BMET001193 C11 C 13 103.7092 1 bmse001193 1 19 25 1 1 1 BMET001193 C2 C 13 57.6343 4 bmse001193 1 20 26 1 1 1 BMET001193 C1 C 13 62.5673 4 bmse001193 1 21 27 1 1 1 BMET001193 H38 H 1 8.6805 1 bmse001193 1 22 28 1 1 1 BMET001193 H41 H 1 9.7549 1 bmse001193 1 23 29 1 1 1 BMET001193 H40 H 1 7.6314 1 bmse001193 1 24 30 1 1 1 BMET001193 H39 H 1 6.9461 1 bmse001193 1 25 31 1 1 1 BMET001193 H36 H 1 4.9181 1 bmse001193 1 26 32 1 1 1 BMET001193 H37 H 1 4.9181 1 bmse001193 1 27 33 1 1 1 BMET001193 H34 H 1 3.2573 1 bmse001193 1 28 34 1 1 1 BMET001193 H35 H 1 3.2573 1 bmse001193 1 29 35 1 1 1 BMET001193 H32 H 1 7.9867 4 bmse001193 1 30 36 1 1 1 BMET001193 H33 H 1 8.1051 4 bmse001193 1 31 37 1 1 1 BMET001193 H42 H 1 6.1 1 bmse001193 1 32 38 1 1 1 BMET001193 H43 H 1 6.1 1 bmse001193 1 33 39 1 1 1 BMET001193 H31 H 1 4.107 4 bmse001193 1 34 40 1 1 1 BMET001193 H30 H 1 4.107 4 bmse001193 1 35 41 1 1 1 BMET001193 H29 H 1 4.107 4 bmse001193 1 36 42 1 1 1 BMET001193 H27 H 1 4.1971 4 bmse001193 1 37 43 1 1 1 BMET001193 H28 H 1 4.1971 4 bmse001193 1 38 44 1 1 1 BMET001193 H26 H 1 4.1971 4 bmse001193 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 8 bmse001193 1 1 11 bmse001193 1 2 10 bmse001193 1 2 15 bmse001193 1 3 16 bmse001193 1 3 17 bmse001193 1 4 19 bmse001193 1 4 20 bmse001193 1 5 29 bmse001193 1 5 30 bmse001193 1 6 33 bmse001193 1 6 34 bmse001193 1 6 35 bmse001193 1 6 36 bmse001193 1 6 37 bmse001193 1 6 38 bmse001193 1 stop_ save_