################################### # 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 bmse001161 _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 bmse001161 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001161 1 3 '1D 13C' 1 $sample_1 bmse001161 1 4 '1D DEPT90' 1 $sample_1 bmse001161 1 5 '1D DEPT135' 1 $sample_1 bmse001161 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001161 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001161 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001161 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001161 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 bmse001161 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 15 1 1 1 BMET001161 C15 C 13 57.2894 1 bmse001161 1 2 16 1 1 1 BMET001161 C16 C 13 72.9931 1 bmse001161 1 3 17 1 1 1 BMET001161 C17 C 13 72.9931 1 bmse001161 1 4 18 1 1 1 BMET001161 C18 C 13 74.2048 1 bmse001161 1 5 19 1 1 1 BMET001161 C19 C 13 92.7991 1 bmse001161 1 6 20 1 1 1 BMET001161 C20 C 13 63.2864 1 bmse001161 1 7 21 1 1 1 BMET001161 C21 C 13 176.5133 1 bmse001161 1 8 22 1 1 1 BMET001161 C22 C 13 146.8941 1 bmse001161 1 9 23 1 1 1 BMET001161 C23 C 13 107.524 1 bmse001161 1 10 24 1 1 1 BMET001161 C24 C 13 99.5962 1 bmse001161 1 11 25 1 1 1 BMET001161 C25 C 13 152.5812 1 bmse001161 1 12 26 1 1 1 BMET001161 C26 C 13 151.6493 1 bmse001161 1 13 27 1 1 1 BMET001161 C27 C 13 97.6496 1 bmse001161 1 14 28 1 1 1 BMET001161 C28 C 13 36.7404 1 bmse001161 1 15 29 1 1 1 BMET001161 C29 C 13 174.6498 1 bmse001161 1 16 30 1 1 1 BMET001161 C30 C 13 175.9733 1 bmse001161 1 17 31 1 1 1 BMET001161 C31 C 13 25.019 1 bmse001161 1 18 32 1 1 1 BMET001161 C32 C 13 24.3787 1 bmse001161 1 19 33 1 1 1 BMET001161 H33 H 1 4.0581 1 bmse001161 1 20 34 1 1 1 BMET001161 H34 H 1 3.5264 1 bmse001161 1 21 35 1 1 1 BMET001161 H35 H 1 3.8386 1 bmse001161 1 22 36 1 1 1 BMET001161 H36 H 1 3.9106 1 bmse001161 1 23 37 1 1 1 BMET001161 H37 H 1 5.4824 1 bmse001161 1 24 39 1 1 1 BMET001161 H39 H 1 3.8043 2 bmse001161 1 25 40 1 1 1 BMET001161 H40 H 1 3.8592 2 bmse001161 1 26 46 1 1 1 BMET001161 H46 H 1 3.1309 1 bmse001161 1 27 47 1 1 1 BMET001161 H47 H 1 3.1309 1 bmse001161 1 28 48 1 1 1 BMET001161 H48 H 1 3.1309 1 bmse001161 1 29 49 1 1 1 BMET001161 H49 H 1 2.2731 1 bmse001161 1 30 50 1 1 1 BMET001161 H50 H 1 2.2731 1 bmse001161 1 31 51 1 1 1 BMET001161 H51 H 1 2.2731 1 bmse001161 1 32 52 1 1 1 BMET001161 H52 H 1 1.895 1 bmse001161 1 33 53 1 1 1 BMET001161 H53 H 1 1.895 1 bmse001161 1 34 54 1 1 1 BMET001161 H54 H 1 1.895 1 bmse001161 1 stop_ save_