################################### # 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 bmse001175 _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 bmse001175 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001175 1 3 '1D 13C' 1 $sample_1 bmse001175 1 4 '1D DEPT90' 1 $sample_1 bmse001175 1 5 '1D DEPT135' 1 $sample_1 bmse001175 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001175 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001175 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001175 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001175 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 bmse001175 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 BMET001175 C15 C 13 63.3755 1 bmse001175 1 2 16 1 1 1 BMET001175 C8 C 13 32.0722 1 bmse001175 1 3 17 1 1 1 BMET001175 C5 C 13 27.3944 1 bmse001175 1 4 18 1 1 1 BMET001175 C11 C 13 50.823 1 bmse001175 1 5 19 1 1 1 BMET001175 C19 C 13 174.5496 1 bmse001175 1 6 20 1 1 1 BMET001175 C13 C 13 54.3337 1 bmse001175 1 7 21 1 1 1 BMET001175 C17 C 13 175.9727 1 bmse001175 1 8 22 1 1 1 BMET001175 C6 C 13 32.6885 1 bmse001175 1 9 23 1 1 1 BMET001175 C2 C 13 24.6767 1 bmse001175 1 10 24 1 1 1 BMET001175 C14 C 13 57.5092 1 bmse001175 1 11 25 1 1 1 BMET001175 C3 C 13 29.2712 1 bmse001175 1 12 26 1 1 1 BMET001175 C7 C 13 31.4286 1 bmse001175 1 13 27 1 1 1 BMET001175 C18 C 13 174.5344 1 bmse001175 1 14 28 1 1 1 BMET001175 C16 C 13 61.9649 1 bmse001175 1 15 29 1 1 1 BMET001175 C4 C 13 27.2264 1 bmse001175 1 16 30 1 1 1 BMET001175 C9 C 13 41.8267 1 bmse001175 1 17 31 1 1 1 BMET001175 C20 C 13 181.1832 1 bmse001175 1 18 32 1 1 1 BMET001175 C12 C 13 70.4424 1 bmse001175 1 19 33 1 1 1 BMET001175 C10 C 13 43.5598 1 bmse001175 1 20 34 1 1 1 BMET001175 C1 C 13 21.4047 1 bmse001175 1 21 35 1 1 1 BMET001175 C21 C 13 159.4238 1 bmse001175 1 22 36 1 1 1 BMET001175 H75 H 1 4.4237 1 bmse001175 1 23 37 1 1 1 BMET001175 H74 H 1 1.9556 2 bmse001175 1 24 38 1 1 1 BMET001175 H73 H 1 2.3115 2 bmse001175 1 25 39 1 1 1 BMET001175 H72 H 1 2.0439 1 bmse001175 1 26 40 1 1 1 BMET001175 H66 H 1 2.0439 1 bmse001175 1 27 41 1 1 1 BMET001175 H67 H 1 3.6802 2 bmse001175 1 28 42 1 1 1 BMET001175 H64 H 1 3.8867 2 bmse001175 1 29 43 1 1 1 BMET001175 H65 H 1 4.661 1 bmse001175 1 30 44 1 1 1 BMET001175 H68 H 1 1.7791 2 bmse001175 1 31 45 1 1 1 BMET001175 H69 H 1 1.8513 2 bmse001175 1 32 47 1 1 1 BMET001175 H71 H 1 1.5039 1 bmse001175 1 33 48 1 1 1 BMET001175 H62 H 1 1.5039 1 bmse001175 1 34 50 1 1 1 BMET001175 H52 H 1 4.1345 1 bmse001175 1 35 51 1 1 1 BMET001175 H45 H 1 1.7068 1 bmse001175 1 36 52 1 1 1 BMET001175 H46 H 1 1.7068 1 bmse001175 1 37 53 1 1 1 BMET001175 H57 H 1 1.7256 2 bmse001175 1 38 54 1 1 1 BMET001175 H58 H 1 1.8433 2 bmse001175 1 39 55 1 1 1 BMET001175 H60 H 1 3.5731 1 bmse001175 1 40 56 1 1 1 BMET001175 H47 H 1 1.6346 1 bmse001175 1 41 57 1 1 1 BMET001175 H48 H 1 1.6346 1 bmse001175 1 42 58 1 1 1 BMET001175 H39 H 1 3.004 1 bmse001175 1 43 59 1 1 1 BMET001175 H40 H 1 3.004 1 bmse001175 1 44 60 1 1 1 BMET001175 H61 H 1 4.0068 1 bmse001175 1 45 61 1 1 1 BMET001175 H41 H 1 3.2033 1 bmse001175 1 46 62 1 1 1 BMET001175 H42 H 1 3.2033 1 bmse001175 1 47 65 1 1 1 BMET001175 H63 H 1 1.2413 1 bmse001175 1 48 66 1 1 1 BMET001175 H43 H 1 1.2413 1 bmse001175 1 49 67 1 1 1 BMET001175 H44 H 1 1.2413 1 bmse001175 1 stop_ save_