################################### # 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 bmse001178 _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 bmse001178 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001178 1 3 '1D 13C' 1 $sample_1 bmse001178 1 4 '1D DEPT90' 1 $sample_1 bmse001178 1 5 '1D DEPT135' 1 $sample_1 bmse001178 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001178 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001178 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001178 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001178 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 bmse001178 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 BMET001178 C3 C 13 27.2179 4 bmse001178 1 2 4 1 1 1 BMET001178 C4 C 13 29.3269 4 bmse001178 1 3 5 1 1 1 BMET001178 C5 C 13 31.5197 4 bmse001178 1 4 6 1 1 1 BMET001178 C6 C 13 22.5814 1 bmse001178 1 5 7 1 1 1 BMET001178 C7 C 13 130.5033 4 bmse001178 1 6 8 1 1 1 BMET001178 C8 C 13 14.0878 1 bmse001178 1 7 9 1 1 1 BMET001178 C9 C 13 24.4707 1 bmse001178 1 8 10 1 1 1 BMET001178 C10 C 13 26.4358 4 bmse001178 1 9 11 1 1 1 BMET001178 C11 C 13 127.529 4 bmse001178 1 10 12 1 1 1 BMET001178 C12 C 13 25.6092 4 bmse001178 1 11 13 1 1 1 BMET001178 C13 C 13 33.2575 1 bmse001178 1 12 14 1 1 1 BMET001178 C14 C 13 127.8405 4 bmse001178 1 13 15 1 1 1 BMET001178 C15 C 13 25.6251 4 bmse001178 1 14 16 1 1 1 BMET001178 C16 C 13 128.0903 4 bmse001178 1 15 17 1 1 1 BMET001178 C17 C 13 128.2344 4 bmse001178 1 16 18 1 1 1 BMET001178 C18 C 13 25.6092 4 bmse001178 1 17 19 1 1 1 BMET001178 C19 C 13 128.5762 4 bmse001178 1 18 20 1 1 1 BMET001178 C20 C 13 128.7276 4 bmse001178 1 19 21 1 1 1 BMET001178 C21 C 13 129.0464 4 bmse001178 1 20 22 1 1 1 BMET001178 C22 C 13 179.2851 1 bmse001178 1 21 23 1 1 1 BMET001178 H23 H 1 1.2947 4 bmse001178 1 22 24 1 1 1 BMET001178 H24 H 1 1.3669 4 bmse001178 1 23 25 1 1 1 BMET001178 H25 H 1 2.0589 4 bmse001178 1 24 26 1 1 1 BMET001178 H26 H 1 2.1438 4 bmse001178 1 25 27 1 1 1 BMET001178 H27 H 1 1.2947 4 bmse001178 1 26 28 1 1 1 BMET001178 H28 H 1 1.2947 4 bmse001178 1 27 29 1 1 1 BMET001178 H29 H 1 1.3075 1 bmse001178 1 28 30 1 1 1 BMET001178 H30 H 1 1.3075 1 bmse001178 1 29 31 1 1 1 BMET001178 H31 H 1 5.3324 4 bmse001178 1 30 32 1 1 1 BMET001178 H32 H 1 0.9 1 bmse001178 1 31 33 1 1 1 BMET001178 H33 H 1 0.9 1 bmse001178 1 32 34 1 1 1 BMET001178 H34 H 1 0.9 1 bmse001178 1 33 35 1 1 1 BMET001178 H35 H 1 1.7235 1 bmse001178 1 34 36 1 1 1 BMET001178 H36 H 1 1.7235 1 bmse001178 1 35 37 1 1 1 BMET001178 H37 H 1 1.2947 4 bmse001178 1 36 38 1 1 1 BMET001178 H38 H 1 1.2947 4 bmse001178 1 37 39 1 1 1 BMET001178 H39 H 1 5.3704 4 bmse001178 1 38 40 1 1 1 BMET001178 H40 H 1 2.8145 1 bmse001178 1 39 41 1 1 1 BMET001178 H41 H 1 2.8145 1 bmse001178 1 40 42 1 1 1 BMET001178 H42 H 1 2.3815 1 bmse001178 1 41 43 1 1 1 BMET001178 H43 H 1 2.3815 1 bmse001178 1 42 44 1 1 1 BMET001178 H44 H 1 5.3922 4 bmse001178 1 43 45 1 1 1 BMET001178 H45 H 1 2.8145 1 bmse001178 1 44 46 1 1 1 BMET001178 H46 H 1 2.8145 1 bmse001178 1 45 47 1 1 1 BMET001178 H47 H 1 5.3994 4 bmse001178 1 46 48 1 1 1 BMET001178 H48 H 1 5.6223 4 bmse001178 1 47 49 1 1 1 BMET001178 H49 H 1 2.8145 1 bmse001178 1 48 50 1 1 1 BMET001178 H50 H 1 2.8145 1 bmse001178 1 49 51 1 1 1 BMET001178 H51 H 1 5.3324 4 bmse001178 1 50 52 1 1 1 BMET001178 H52 H 1 5.3324 4 bmse001178 1 51 53 1 1 1 BMET001178 H53 H 1 5.3324 4 bmse001178 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse001178 1 1 2 bmse001178 1 1 3 bmse001178 1 1 8 bmse001178 1 2 5 bmse001178 1 2 9 bmse001178 1 2 12 bmse001178 1 2 14 bmse001178 1 2 15 bmse001178 1 2 17 bmse001178 1 2 18 bmse001178 1 2 19 bmse001178 1 3 10 bmse001178 1 3 13 bmse001178 1 3 16 bmse001178 1 4 21 bmse001178 1 4 22 bmse001178 1 4 23 bmse001178 1 4 24 bmse001178 1 4 25 bmse001178 1 4 26 bmse001178 1 4 35 bmse001178 1 4 36 bmse001178 1 5 29 bmse001178 1 5 37 bmse001178 1 5 42 bmse001178 1 5 45 bmse001178 1 5 46 bmse001178 1 5 49 bmse001178 1 5 50 bmse001178 1 5 51 bmse001178 1 stop_ save_