################################### # 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 bmse001169 _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 bmse001169 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001169 1 3 '1D 13C' 1 $sample_1 bmse001169 1 4 '1D DEPT90' 1 $sample_1 bmse001169 1 5 '1D DEPT135' 1 $sample_1 bmse001169 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001169 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001169 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001169 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001169 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 bmse001169 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 BMET001169 C18 C 13 35.0875 1 bmse001169 1 2 5 1 1 1 BMET001169 C13 C 13 37.2704 1 bmse001169 1 3 6 1 1 1 BMET001169 C17 C 13 52.5338 1 bmse001169 1 4 7 1 1 1 BMET001169 C14 C 13 50.8603 1 bmse001169 1 5 8 1 1 1 BMET001169 C11 C 13 43.8543 1 bmse001169 1 6 9 1 1 1 BMET001169 C19 C 13 37.3223 1 bmse001169 1 7 10 1 1 1 BMET001169 C4 C 13 26.3919 1 bmse001169 1 8 11 1 1 1 BMET001169 C3 C 13 27.3777 1 bmse001169 1 9 12 1 1 1 BMET001169 C8 C 13 35.4517 1 bmse001169 1 10 13 1 1 1 BMET001169 C10 C 13 51.1756 1 bmse001169 1 11 14 1 1 1 BMET001169 C15 C 13 209.9009 1 bmse001169 1 12 15 1 1 1 BMET001169 C5 C 13 22.0007 1 bmse001169 1 13 16 1 1 1 BMET001169 C9 C 13 31.7688 1 bmse001169 1 14 17 1 1 1 BMET001169 C1 C 13 23.6586 1 bmse001169 1 15 18 1 1 1 BMET001169 C7 C 13 37.3164 1 bmse001169 1 16 19 1 1 1 BMET001169 C16 C 13 217.3752 1 bmse001169 1 17 20 1 1 1 BMET001169 C12 C 13 71.1227 1 bmse001169 1 18 21 1 1 1 BMET001169 C6 C 13 36.5337 1 bmse001169 1 19 22 1 1 1 BMET001169 C2 C 13 14.9211 1 bmse001169 1 20 23 1 1 1 BMET001169 H50 H 1 1.9589 1 bmse001169 1 21 24 1 1 1 BMET001169 H47 H 1 2.6491 1 bmse001169 1 22 25 1 1 1 BMET001169 H49 H 1 2.1842 1 bmse001169 1 23 26 1 1 1 BMET001169 H48 H 1 1.3146 1 bmse001169 1 24 27 1 1 1 BMET001169 H45 H 1 1.4846 2 bmse001169 1 25 28 1 1 1 BMET001169 H31 H 1 1.7166 2 bmse001169 1 26 29 1 1 1 BMET001169 H32 H 1 1.3184 2 bmse001169 1 27 30 1 1 1 BMET001169 H29 H 1 1.3184 2 bmse001169 1 28 31 1 1 1 BMET001169 H30 H 1 0.9827 2 bmse001169 1 29 32 1 1 1 BMET001169 H39 H 1 2.5089 2 bmse001169 1 30 33 1 1 1 BMET001169 H40 H 1 2.5277 1 bmse001169 1 31 34 1 1 1 BMET001169 H43 H 1 2.5277 1 bmse001169 1 32 35 1 1 1 BMET001169 H44 H 1 1.6779 2 bmse001169 1 33 36 1 1 1 BMET001169 H33 H 1 2.0993 2 bmse001169 1 34 37 1 1 1 BMET001169 H34 H 1 1.1946 2 bmse001169 1 35 38 1 1 1 BMET001169 H41 H 1 1.5658 2 bmse001169 1 36 39 1 1 1 BMET001169 H42 H 1 1.1637 1 bmse001169 1 37 40 1 1 1 BMET001169 H23 H 1 1.1637 1 bmse001169 1 38 41 1 1 1 BMET001169 H25 H 1 1.1637 1 bmse001169 1 39 42 1 1 1 BMET001169 H24 H 1 1.4806 2 bmse001169 1 40 43 1 1 1 BMET001169 H37 H 1 1.6693 2 bmse001169 1 41 44 1 1 1 BMET001169 H38 H 1 3.5192 1 bmse001169 1 42 45 1 1 1 BMET001169 H46 H 1 2.203 2 bmse001169 1 43 46 1 1 1 BMET001169 H35 H 1 2.4958 2 bmse001169 1 44 47 1 1 1 BMET001169 H36 H 1 0.7771 1 bmse001169 1 45 48 1 1 1 BMET001169 H27 H 1 0.7771 1 bmse001169 1 46 49 1 1 1 BMET001169 H28 H 1 0.7771 1 bmse001169 1 stop_ save_