################################### # 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 bmse001122 _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 bmse001122 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001122 1 3 '1D 13C' 1 $sample_1 bmse001122 1 4 '1D DEPT90' 1 $sample_1 bmse001122 1 5 '1D DEPT135' 1 $sample_1 bmse001122 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001122 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001122 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001122 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001122 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 bmse001122 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 6 1 1 1 BMET001122 C3 C 13 31.7833 1 bmse001122 1 2 7 1 1 1 BMET001122 C6 C 13 47.6335 1 bmse001122 1 3 8 1 1 1 BMET001122 C9 C 13 134.0186 1 bmse001122 1 4 9 1 1 1 BMET001122 C12 C 13 206.421 1 bmse001122 1 5 10 1 1 1 BMET001122 C15 C 13 105.3154 1 bmse001122 1 6 11 1 1 1 BMET001122 C1 C 13 130.2791 1 bmse001122 1 7 12 1 1 1 BMET001122 C2 C 13 130.2791 1 bmse001122 1 8 13 1 1 1 BMET001122 C13 C 13 165.8814 1 bmse001122 1 9 14 1 1 1 BMET001122 C14 C 13 165.8814 1 bmse001122 1 10 15 1 1 1 BMET001122 C7 C 13 95.6239 1 bmse001122 1 11 16 1 1 1 BMET001122 C8 C 13 95.6239 1 bmse001122 1 12 17 1 1 1 BMET001122 C4 C 13 116.0148 1 bmse001122 1 13 18 1 1 1 BMET001122 C5 C 13 116.0148 1 bmse001122 1 14 19 1 1 1 BMET001122 C11 C 13 166.1722 1 bmse001122 1 15 20 1 1 1 BMET001122 C10 C 13 156.4782 1 bmse001122 1 16 21 1 1 1 BMET001122 H33 H 1 2.8392 1 bmse001122 1 17 22 1 1 1 BMET001122 H34 H 1 2.8392 1 bmse001122 1 18 23 1 1 1 BMET001122 H32 H 1 3.2569 1 bmse001122 1 19 24 1 1 1 BMET001122 H31 H 1 3.2569 1 bmse001122 1 20 25 1 1 1 BMET001122 H23 H 1 7.0353 1 bmse001122 1 21 26 1 1 1 BMET001122 H24 H 1 7.0353 1 bmse001122 1 22 27 1 1 1 BMET001122 H27 H 1 5.8034 1 bmse001122 1 23 28 1 1 1 BMET001122 H28 H 1 5.8034 1 bmse001122 1 24 29 1 1 1 BMET001122 H21 H 1 6.6827 1 bmse001122 1 25 30 1 1 1 BMET001122 H22 H 1 6.6827 1 bmse001122 1 stop_ save_