################################### # 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 bmse001146 _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 bmse001146 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001146 1 3 '1D 13C' 1 $sample_1 bmse001146 1 4 '1D DEPT90' 1 $sample_1 bmse001146 1 5 '1D DEPT135' 1 $sample_1 bmse001146 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001146 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001146 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001146 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001146 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 bmse001146 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 BMET001146 C18 C 13 24.4934 1 bmse001146 1 2 4 1 1 1 BMET001146 C17 C 13 25.5502 4 bmse001146 1 3 5 1 1 1 BMET001146 C19 C 13 33.2833 1 bmse001146 1 4 6 1 1 1 BMET001146 C16 C 13 129.0142 4 bmse001146 1 5 7 1 1 1 BMET001146 C14 C 13 25.5502 4 bmse001146 1 6 8 1 1 1 BMET001146 C15 C 13 132.0496 4 bmse001146 1 7 9 1 1 1 BMET001146 C13 C 13 126.9983 4 bmse001146 1 8 10 1 1 1 BMET001146 C11 C 13 25.5502 4 bmse001146 1 9 11 1 1 1 BMET001146 C20 C 13 179.251 1 bmse001146 1 10 12 1 1 1 BMET001146 C12 C 13 126.9983 4 bmse001146 1 11 13 1 1 1 BMET001146 C8 C 13 25.6308 4 bmse001146 1 12 14 1 1 1 BMET001146 C10 C 13 127.8727 4 bmse001146 1 13 15 1 1 1 BMET001146 C5 C 13 26.4543 4 bmse001146 1 14 16 1 1 1 BMET001146 C9 C 13 128.0751 4 bmse001146 1 15 17 1 1 1 BMET001146 C7 C 13 128.1547 4 bmse001146 1 16 18 1 1 1 BMET001146 C6 C 13 128.2485 4 bmse001146 1 17 19 1 1 1 BMET001146 C4 C 13 128.5594 4 bmse001146 1 18 20 1 1 1 BMET001146 C2 C 13 20.5784 1 bmse001146 1 19 21 1 1 1 BMET001146 C3 C 13 128.7617 4 bmse001146 1 20 22 1 1 1 BMET001146 C1 C 13 14.3065 1 bmse001146 1 21 23 1 1 1 BMET001146 H52 H 1 1.7318 1 bmse001146 1 22 24 1 1 1 BMET001146 H48 H 1 1.7318 1 bmse001146 1 23 25 1 1 1 BMET001146 H49 H 1 2.149 4 bmse001146 1 24 26 1 1 1 BMET001146 H46 H 1 2.8534 4 bmse001146 1 25 27 1 1 1 BMET001146 H47 H 1 2.3823 1 bmse001146 1 26 28 1 1 1 BMET001146 H50 H 1 2.3823 1 bmse001146 1 27 29 1 1 1 BMET001146 H51 H 1 5.3311 4 bmse001146 1 28 30 1 1 1 BMET001146 H45 H 1 2.149 4 bmse001146 1 29 31 1 1 1 BMET001146 H42 H 1 2.149 4 bmse001146 1 30 32 1 1 1 BMET001146 H43 H 1 5.391 4 bmse001146 1 31 33 1 1 1 BMET001146 H44 H 1 5.3938 4 bmse001146 1 32 34 1 1 1 BMET001146 H41 H 1 2.149 4 bmse001146 1 33 35 1 1 1 BMET001146 H38 H 1 2.149 4 bmse001146 1 34 36 1 1 1 BMET001146 H39 H 1 5.3994 4 bmse001146 1 35 37 1 1 1 BMET001146 H40 H 1 2.149 4 bmse001146 1 36 38 1 1 1 BMET001146 H34 H 1 2.149 4 bmse001146 1 37 39 1 1 1 BMET001146 H35 H 1 5.4091 4 bmse001146 1 38 40 1 1 1 BMET001146 H37 H 1 2.149 4 bmse001146 1 39 41 1 1 1 BMET001146 H30 H 1 2.149 4 bmse001146 1 40 42 1 1 1 BMET001146 H31 H 1 5.4119 4 bmse001146 1 41 43 1 1 1 BMET001146 H36 H 1 5.3311 4 bmse001146 1 42 44 1 1 1 BMET001146 H33 H 1 5.3311 4 bmse001146 1 43 45 1 1 1 BMET001146 H32 H 1 5.3311 4 bmse001146 1 44 46 1 1 1 BMET001146 H29 H 1 2.0907 1 bmse001146 1 45 47 1 1 1 BMET001146 H26 H 1 2.0907 1 bmse001146 1 46 48 1 1 1 BMET001146 H27 H 1 5.3311 4 bmse001146 1 47 49 1 1 1 BMET001146 H28 H 1 0.9825 1 bmse001146 1 48 50 1 1 1 BMET001146 H23 H 1 0.9825 1 bmse001146 1 49 51 1 1 1 BMET001146 H24 H 1 0.9825 1 bmse001146 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 2 bmse001146 1 1 5 bmse001146 1 1 8 bmse001146 1 1 11 bmse001146 1 1 13 bmse001146 1 2 4 bmse001146 1 2 6 bmse001146 1 2 7 bmse001146 1 2 10 bmse001146 1 2 12 bmse001146 1 2 14 bmse001146 1 2 15 bmse001146 1 2 16 bmse001146 1 2 17 bmse001146 1 2 19 bmse001146 1 3 23 bmse001146 1 3 24 bmse001146 1 3 28 bmse001146 1 3 29 bmse001146 1 3 32 bmse001146 1 3 33 bmse001146 1 3 35 bmse001146 1 3 36 bmse001146 1 3 38 bmse001146 1 3 39 bmse001146 1 4 27 bmse001146 1 4 30 bmse001146 1 4 31 bmse001146 1 4 34 bmse001146 1 4 37 bmse001146 1 4 40 bmse001146 1 4 41 bmse001146 1 4 42 bmse001146 1 4 43 bmse001146 1 4 46 bmse001146 1 stop_ save_