################################### # 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 bmse001153 _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 bmse001153 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001153 1 3 '1D 13C' 1 $sample_1 bmse001153 1 4 '1D DEPT90' 1 $sample_1 bmse001153 1 5 '1D DEPT135' 1 $sample_1 bmse001153 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001153 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001153 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001153 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001153 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 bmse001153 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 4 1 1 1 BMET001153 C19 C 13 38.4106 1 bmse001153 1 2 5 1 1 1 BMET001153 C18 C 13 57.4939 1 bmse001153 1 3 6 1 1 1 BMET001153 C9 C 13 26.9596 1 bmse001153 1 4 7 1 1 1 BMET001153 C17 C 13 132.0272 1 bmse001153 1 5 8 1 1 1 BMET001153 C12 C 13 44.2858 1 bmse001153 1 6 9 1 1 1 BMET001153 C2 C 13 28.3026 1 bmse001153 1 7 10 1 1 1 BMET001153 C5 C 13 20.543 1 bmse001153 1 8 11 1 1 1 BMET001153 C10 C 13 44.4153 1 bmse001153 1 9 12 1 1 1 BMET001153 C11 C 13 50.5877 1 bmse001153 1 10 13 1 1 1 BMET001153 C14 C 13 112.5768 1 bmse001153 1 11 14 1 1 1 BMET001153 C8 C 13 16.514 1 bmse001153 1 12 15 1 1 1 BMET001153 C16 C 13 167.6795 1 bmse001153 1 13 16 1 1 1 BMET001153 C13 C 13 130.1007 1 bmse001153 1 14 17 1 1 1 BMET001153 C15 C 13 134.1614 1 bmse001153 1 15 18 1 1 1 BMET001153 C1 C 13 7.7098 1 bmse001153 1 16 19 1 1 1 BMET001153 C6 C 13 123.7439 1 bmse001153 1 17 20 1 1 1 BMET001153 C7 C 13 116.2334 1 bmse001153 1 18 21 1 1 1 BMET001153 C3 C 13 117.9819 1 bmse001153 1 19 22 1 1 1 BMET001153 C4 C 13 124.3002 1 bmse001153 1 20 23 1 1 1 BMET001153 H44 H 1 3.9519 1 bmse001153 1 21 24 1 1 1 BMET001153 H36 H 1 1.0245 2 bmse001153 1 22 25 1 1 1 BMET001153 H37 H 1 1.4856 2 bmse001153 1 23 26 1 1 1 BMET001153 H42 H 1 2.5833 2 bmse001153 1 24 27 1 1 1 BMET001153 H43 H 1 2.6574 2 bmse001153 1 25 28 1 1 1 BMET001153 H26 H 1 1.6495 2 bmse001153 1 26 29 1 1 1 BMET001153 H27 H 1 2.044 2 bmse001153 1 27 30 1 1 1 BMET001153 H30 H 1 1.378 2 bmse001153 1 28 31 1 1 1 BMET001153 H31 H 1 1.752 2 bmse001153 1 29 32 1 1 1 BMET001153 H38 H 1 2.4008 1 bmse001153 1 30 33 1 1 1 BMET001153 H39 H 1 2.4008 1 bmse001153 1 31 34 1 1 1 BMET001153 H40 H 1 3.222 2 bmse001153 1 32 35 1 1 1 BMET001153 H41 H 1 3.3189 2 bmse001153 1 33 36 1 1 1 BMET001153 H34 H 1 2.464 2 bmse001153 1 34 37 1 1 1 BMET001153 H35 H 1 2.8994 2 bmse001153 1 35 38 1 1 1 BMET001153 H24 H 1 0.9323 1 bmse001153 1 36 39 1 1 1 BMET001153 H23 H 1 0.9323 1 bmse001153 1 37 40 1 1 1 BMET001153 H25 H 1 0.9323 1 bmse001153 1 38 41 1 1 1 BMET001153 H32 H 1 7.267 1 bmse001153 1 39 42 1 1 1 BMET001153 H33 H 1 8.363 1 bmse001153 1 40 43 1 1 1 BMET001153 H28 H 1 7.423 1 bmse001153 1 41 44 1 1 1 BMET001153 H29 H 1 7.3092 1 bmse001153 1 stop_ save_