################################### # 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 bmse001182 _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 bmse001182 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001182 1 3 '1D 13C' 1 $sample_1 bmse001182 1 4 '1D DEPT90' 1 $sample_1 bmse001182 1 5 '1D DEPT135' 1 $sample_1 bmse001182 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001182 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001182 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001182 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001182 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 bmse001182 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 BMET001182 C9 C 13 113.0464 1 bmse001182 1 2 4 1 1 1 BMET001182 C10 C 13 127.8423 1 bmse001182 1 3 5 1 1 1 BMET001182 C8 C 13 54.4151 1 bmse001182 1 4 6 1 1 1 BMET001182 C11 C 13 136.1439 1 bmse001182 1 5 7 1 1 1 BMET001182 C7 C 13 123.7277 1 bmse001182 1 6 8 1 1 1 BMET001182 C5 C 13 111.058 1 bmse001182 1 7 9 1 1 1 BMET001182 C6 C 13 119.1694 1 bmse001182 1 8 10 1 1 1 BMET001182 C1 C 13 45.2867 1 bmse001182 1 9 11 1 1 1 BMET001182 C2 C 13 45.2867 1 bmse001182 1 10 12 1 1 1 BMET001182 C3 C 13 121.848 1 bmse001182 1 11 13 1 1 1 BMET001182 C4 C 13 119.4535 1 bmse001182 1 12 14 1 1 1 BMET001182 H27 H 1 3.6606 1 bmse001182 1 13 15 1 1 1 BMET001182 H25 H 1 3.6606 1 bmse001182 1 14 16 1 1 1 BMET001182 H26 H 1 7.09 1 bmse001182 1 15 17 1 1 1 BMET001182 H24 H 1 8.5012 1 bmse001182 1 16 18 1 1 1 BMET001182 H22 H 1 7.337 1 bmse001182 1 17 19 1 1 1 BMET001182 H23 H 1 7.7009 1 bmse001182 1 18 20 1 1 1 BMET001182 H14 H 1 2.3125 1 bmse001182 1 19 21 1 1 1 BMET001182 H15 H 1 2.3125 1 bmse001182 1 20 22 1 1 1 BMET001182 H16 H 1 2.3125 1 bmse001182 1 21 23 1 1 1 BMET001182 H17 H 1 2.3125 1 bmse001182 1 22 24 1 1 1 BMET001182 H19 H 1 2.3125 1 bmse001182 1 23 25 1 1 1 BMET001182 H18 H 1 2.3125 1 bmse001182 1 24 26 1 1 1 BMET001182 H20 H 1 7.1875 1 bmse001182 1 25 27 1 1 1 BMET001182 H21 H 1 7.129 1 bmse001182 1 stop_ save_