################################### # 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 bmse001132 _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 bmse001132 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001132 1 3 '1D 13C' 1 $sample_1 bmse001132 1 4 '1D DEPT90' 1 $sample_1 bmse001132 1 5 '1D DEPT135' 1 $sample_1 bmse001132 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001132 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001132 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001132 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001132 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 bmse001132 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 5 1 1 1 BMET001132 C18 C 13 44.0023 4 bmse001132 1 2 6 1 1 1 BMET001132 C24 C 13 44.7866 1 bmse001132 1 3 7 1 1 1 BMET001132 C22 C 13 44.4298 4 bmse001132 1 4 8 1 1 1 BMET001132 C19 C 13 57.3645 4 bmse001132 1 5 9 1 1 1 BMET001132 C23 C 13 35.1804 1 bmse001132 1 6 10 1 1 1 BMET001132 C17 C 13 56.5506 1 bmse001132 1 7 11 1 1 1 BMET001132 C15 C 13 40.5492 4 bmse001132 1 8 12 1 1 1 BMET001132 C11 C 13 22.4042 4 bmse001132 1 9 13 1 1 1 BMET001132 C9 C 13 27.9939 4 bmse001132 1 10 14 1 1 1 BMET001132 C20 C 13 71.9308 4 bmse001132 1 11 15 1 1 1 BMET001132 C6 C 13 29.5845 4 bmse001132 1 12 16 1 1 1 BMET001132 C5 C 13 30.8805 4 bmse001132 1 13 17 1 1 1 BMET001132 C13 C 13 36.0108 4 bmse001132 1 14 18 1 1 1 BMET001132 C10 C 13 37.984 4 bmse001132 1 15 19 1 1 1 BMET001132 C3 C 13 12.5427 1 bmse001132 1 16 20 1 1 1 BMET001132 C14 C 13 36.6686 1 bmse001132 1 17 21 1 1 1 BMET001132 C12 C 13 38.5102 4 bmse001132 1 18 22 1 1 1 BMET001132 C2 C 13 23.9493 1 bmse001132 1 19 23 1 1 1 BMET001132 C8 C 13 41.6015 4 bmse001132 1 20 24 1 1 1 BMET001132 C16 C 13 72.1215 4 bmse001132 1 21 25 1 1 1 BMET001132 C4 C 13 32.4262 1 bmse001132 1 22 26 1 1 1 BMET001132 C1 C 13 18.9959 1 bmse001132 1 23 27 1 1 1 BMET001132 C7 C 13 31.9658 1 bmse001132 1 24 28 1 1 1 BMET001132 C21 C 13 178.1651 1 bmse001132 1 25 29 1 1 1 BMET001132 H67 H 1 1.2352 4 bmse001132 1 26 30 1 1 1 BMET001132 H66 H 1 1.4287 4 bmse001132 1 27 31 1 1 1 BMET001132 H68 H 1 1.4655 4 bmse001132 1 28 32 1 1 1 BMET001132 H62 H 1 1.0888 1 bmse001132 1 29 33 1 1 1 BMET001132 H65 H 1 1.4728 4 bmse001132 1 30 34 1 1 1 BMET001132 H63 H 1 1.0284 4 bmse001132 1 31 35 1 1 1 BMET001132 H61 H 1 1.19 4 bmse001132 1 32 36 1 1 1 BMET001132 H59 H 1 1.2635 4 bmse001132 1 33 37 1 1 1 BMET001132 H52 H 1 1.2902 4 bmse001132 1 34 38 1 1 1 BMET001132 H53 H 1 3.4686 1 bmse001132 1 35 39 1 1 1 BMET001132 H48 H 1 1.3205 4 bmse001132 1 36 40 1 1 1 BMET001132 H49 H 1 1.4491 4 bmse001132 1 37 41 1 1 1 BMET001132 H64 H 1 1.4643 4 bmse001132 1 38 42 1 1 1 BMET001132 H42 H 1 1.5426 4 bmse001132 1 39 43 1 1 1 BMET001132 H43 H 1 1.594 4 bmse001132 1 40 44 1 1 1 BMET001132 H40 H 1 1.6161 4 bmse001132 1 41 45 1 1 1 BMET001132 H41 H 1 1.7997 4 bmse001132 1 42 46 1 1 1 BMET001132 H56 H 1 1.8217 4 bmse001132 1 43 47 1 1 1 BMET001132 H57 H 1 0.7075 1 bmse001132 1 44 48 1 1 1 BMET001132 H50 H 1 0.7075 1 bmse001132 1 45 49 1 1 1 BMET001132 H51 H 1 0.7075 1 bmse001132 1 46 50 1 1 1 BMET001132 H37 H 1 1.4324 1 bmse001132 1 47 51 1 1 1 BMET001132 H35 H 1 1.8577 4 bmse001132 1 48 52 1 1 1 BMET001132 H36 H 1 1.8918 4 bmse001132 1 49 53 1 1 1 BMET001132 H58 H 1 0.961 1 bmse001132 1 50 54 1 1 1 BMET001132 H54 H 1 0.961 1 bmse001132 1 51 55 1 1 1 BMET001132 H55 H 1 0.961 1 bmse001132 1 52 56 1 1 1 BMET001132 H32 H 1 2.0348 4 bmse001132 1 53 57 1 1 1 BMET001132 H34 H 1 1.0284 4 bmse001132 1 54 58 1 1 1 BMET001132 H33 H 1 3.4686 1 bmse001132 1 55 59 1 1 1 BMET001132 H46 H 1 1.3039 2 bmse001132 1 56 60 1 1 1 BMET001132 H47 H 1 1.7924 2 bmse001132 1 57 62 1 1 1 BMET001132 H38 H 1 0.961 1 bmse001132 1 58 63 1 1 1 BMET001132 H39 H 1 0.961 1 bmse001132 1 59 64 1 1 1 BMET001132 H29 H 1 0.961 1 bmse001132 1 60 66 1 1 1 BMET001132 H31 H 1 2.1927 2 bmse001132 1 61 67 1 1 1 BMET001132 H44 H 1 2.3213 2 bmse001132 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 bmse001132 1 1 3 bmse001132 1 1 4 bmse001132 1 1 7 bmse001132 1 2 8 bmse001132 1 2 9 bmse001132 1 2 11 bmse001132 1 2 12 bmse001132 1 2 13 bmse001132 1 2 14 bmse001132 1 2 17 bmse001132 1 2 19 bmse001132 1 3 10 bmse001132 1 3 20 bmse001132 1 4 25 bmse001132 1 4 26 bmse001132 1 4 27 bmse001132 1 4 29 bmse001132 1 5 30 bmse001132 1 5 31 bmse001132 1 5 32 bmse001132 1 5 33 bmse001132 1 5 35 bmse001132 1 5 36 bmse001132 1 5 37 bmse001132 1 5 38 bmse001132 1 5 39 bmse001132 1 5 40 bmse001132 1 5 41 bmse001132 1 5 42 bmse001132 1 5 47 bmse001132 1 5 48 bmse001132 1 5 52 bmse001132 1 5 53 bmse001132 1 stop_ save_