################################### # 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 bmse001147 _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 bmse001147 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001147 1 3 '1D 13C' 1 $sample_1 bmse001147 1 4 '1D DEPT90' 1 $sample_1 bmse001147 1 5 '1D DEPT135' 1 $sample_1 bmse001147 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001147 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001147 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001147 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001147 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 bmse001147 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 BMET001147 C13 C 13 68.7494 1 bmse001147 1 2 8 1 1 1 BMET001147 C15 C 13 82.778 1 bmse001147 1 3 9 1 1 1 BMET001147 C6 C 13 28.5456 1 bmse001147 1 4 10 1 1 1 BMET001147 C9 C 13 100.7915 1 bmse001147 1 5 11 1 1 1 BMET001147 C14 C 13 156.919 1 bmse001147 1 6 12 1 1 1 BMET001147 C7 C 13 132.1838 1 bmse001147 1 7 13 1 1 1 BMET001147 C11 C 13 157.5922 1 bmse001147 1 8 14 1 1 1 BMET001147 C5 C 13 95.4707 1 bmse001147 1 9 15 1 1 1 BMET001147 C3 C 13 115.2291 1 bmse001147 1 10 16 1 1 1 BMET001147 C1 C 13 120.0569 1 bmse001147 1 11 17 1 1 1 BMET001147 C4 C 13 96.245 1 bmse001147 1 12 18 1 1 1 BMET001147 C8 C 13 157.8306 1 bmse001147 1 13 19 1 1 1 BMET001147 C12 C 13 146.2251 1 bmse001147 1 14 20 1 1 1 BMET001147 C2 C 13 116.0756 1 bmse001147 1 15 21 1 1 1 BMET001147 C10 C 13 146.2494 1 bmse001147 1 16 22 1 1 1 BMET001147 H35 H 1 3.9791 1 bmse001147 1 17 23 1 1 1 BMET001147 H33 H 1 4.5633 1 bmse001147 1 18 24 1 1 1 BMET001147 H31 H 1 2.503 2 bmse001147 1 19 25 1 1 1 BMET001147 H34 H 1 2.8481 2 bmse001147 1 20 26 1 1 1 BMET001147 H32 H 1 5.8489 1 bmse001147 1 21 27 1 1 1 BMET001147 H29 H 1 6.8336 1 bmse001147 1 22 29 1 1 1 BMET001147 H27 H 1 6.7229 1 bmse001147 1 23 30 1 1 1 BMET001147 H28 H 1 5.9222 1 bmse001147 1 24 31 1 1 1 BMET001147 H26 H 1 6.7552 1 bmse001147 1 stop_ save_