################################### # 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 bmse001131 _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 bmse001131 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001131 1 3 '1D 13C' 1 $sample_1 bmse001131 1 4 '1D DEPT90' 1 $sample_1 bmse001131 1 5 '1D DEPT135' 1 $sample_1 bmse001131 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001131 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001131 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001131 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001131 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 bmse001131 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 1 1 1 1 BMET001131 C39 C 13 34.2685 1 bmse001131 1 2 2 1 1 1 BMET001131 C40 C 13 34.2685 1 bmse001131 1 3 3 1 1 1 BMET001131 C30 C 13 39.6168 1 bmse001131 1 4 4 1 1 1 BMET001131 C29 C 13 39.6168 1 bmse001131 1 5 5 1 1 1 BMET001131 C15 C 13 19.2539 1 bmse001131 1 6 6 1 1 1 BMET001131 C16 C 13 19.2539 1 bmse001131 1 7 7 1 1 1 BMET001131 C37 C 13 137.8952 1 bmse001131 1 8 8 1 1 1 BMET001131 C38 C 13 137.8952 1 bmse001131 1 9 9 1 1 1 BMET001131 C23 C 13 33.1072 1 bmse001131 1 10 10 1 1 1 BMET001131 C24 C 13 33.1072 1 bmse001131 1 11 11 1 1 1 BMET001131 C36 C 13 129.3812 1 bmse001131 1 12 12 1 1 1 BMET001131 C35 C 13 129.3812 1 bmse001131 1 13 13 1 1 1 BMET001131 C9 C 13 28.8136 1 bmse001131 1 14 14 1 1 1 BMET001131 C10 C 13 28.8136 1 bmse001131 1 15 15 1 1 1 BMET001131 C7 C 13 28.8136 1 bmse001131 1 16 16 1 1 1 BMET001131 C8 C 13 28.8136 1 bmse001131 1 17 17 1 1 1 BMET001131 C28 C 13 125.0193 4 bmse001131 1 18 18 1 1 1 BMET001131 C27 C 13 126.6273 4 bmse001131 1 19 19 1 1 1 BMET001131 C6 C 13 21.7799 1 bmse001131 1 20 20 1 1 1 BMET001131 C5 C 13 21.7799 1 bmse001131 1 21 21 1 1 1 BMET001131 C26 C 13 129.9804 4 bmse001131 1 22 22 1 1 1 BMET001131 C25 C 13 130.8463 4 bmse001131 1 23 23 1 1 1 BMET001131 C33 C 13 136.0129 4 bmse001131 1 24 24 1 1 1 BMET001131 C34 C 13 136.4686 4 bmse001131 1 25 25 1 1 1 BMET001131 C4 C 13 12.7708 4 bmse001131 1 26 26 1 1 1 BMET001131 C3 C 13 12.8253 4 bmse001131 1 27 27 1 1 1 BMET001131 C21 C 13 132.4314 4 bmse001131 1 28 28 1 1 1 BMET001131 C22 C 13 137.2279 4 bmse001131 1 29 29 1 1 1 BMET001131 C14 C 13 137.7734 4 bmse001131 1 30 30 1 1 1 BMET001131 C13 C 13 125.0193 4 bmse001131 1 31 31 1 1 1 BMET001131 C19 C 13 125.0193 4 bmse001131 1 32 32 1 1 1 BMET001131 C20 C 13 125.0193 4 bmse001131 1 33 33 1 1 1 BMET001131 C32 C 13 136.0129 4 bmse001131 1 34 34 1 1 1 BMET001131 C31 C 13 136.0129 4 bmse001131 1 35 35 1 1 1 BMET001131 C1 C 13 12.7708 4 bmse001131 1 36 36 1 1 1 BMET001131 C2 C 13 12.7708 4 bmse001131 1 37 37 1 1 1 BMET001131 C18 C 13 125.0193 4 bmse001131 1 38 38 1 1 1 BMET001131 C17 C 13 125.0193 4 bmse001131 1 39 39 1 1 1 BMET001131 C12 C 13 125.0193 4 bmse001131 1 40 40 1 1 1 BMET001131 C11 C 13 125.0193 4 bmse001131 1 41 41 1 1 1 BMET001131 H95 H 1 1.4703 1 bmse001131 1 42 42 1 1 1 BMET001131 H96 H 1 1.4703 1 bmse001131 1 43 43 1 1 1 BMET001131 H93 H 1 1.4703 1 bmse001131 1 44 44 1 1 1 BMET001131 H94 H 1 1.4703 1 bmse001131 1 45 45 1 1 1 BMET001131 H75 H 1 1.6103 1 bmse001131 1 46 46 1 1 1 BMET001131 H76 H 1 1.6103 1 bmse001131 1 47 47 1 1 1 BMET001131 H77 H 1 1.6103 1 bmse001131 1 48 48 1 1 1 BMET001131 H78 H 1 1.6103 1 bmse001131 1 49 49 1 1 1 BMET001131 H85 H 1 2.0175 1 bmse001131 1 50 50 1 1 1 BMET001131 H86 H 1 2.0175 1 bmse001131 1 51 51 1 1 1 BMET001131 H87 H 1 2.0175 1 bmse001131 1 52 52 1 1 1 BMET001131 H88 H 1 2.0175 1 bmse001131 1 53 53 1 1 1 BMET001131 H66 H 1 1.0275 1 bmse001131 1 54 54 1 1 1 BMET001131 H67 H 1 1.0275 1 bmse001131 1 55 55 1 1 1 BMET001131 H65 H 1 1.0275 1 bmse001131 1 56 56 1 1 1 BMET001131 H68 H 1 1.0275 1 bmse001131 1 57 57 1 1 1 BMET001131 H70 H 1 1.0275 1 bmse001131 1 58 58 1 1 1 BMET001131 H69 H 1 1.0275 1 bmse001131 1 59 59 1 1 1 BMET001131 H59 H 1 1.0275 1 bmse001131 1 60 60 1 1 1 BMET001131 H61 H 1 1.0275 1 bmse001131 1 61 61 1 1 1 BMET001131 H60 H 1 1.0275 1 bmse001131 1 62 62 1 1 1 BMET001131 H63 H 1 1.0275 1 bmse001131 1 63 63 1 1 1 BMET001131 H62 H 1 1.0275 1 bmse001131 1 64 64 1 1 1 BMET001131 H64 H 1 1.0275 1 bmse001131 1 65 65 1 1 1 BMET001131 H92 H 1 6.1509 4 bmse001131 1 66 66 1 1 1 BMET001131 H91 H 1 6.1539 4 bmse001131 1 67 67 1 1 1 BMET001131 H58 H 1 1.6103 1 bmse001131 1 68 68 1 1 1 BMET001131 H56 H 1 1.6103 1 bmse001131 1 69 69 1 1 1 BMET001131 H57 H 1 1.6103 1 bmse001131 1 70 70 1 1 1 BMET001131 H54 H 1 1.6103 1 bmse001131 1 71 71 1 1 1 BMET001131 H53 H 1 1.6103 1 bmse001131 1 72 72 1 1 1 BMET001131 H55 H 1 1.6103 1 bmse001131 1 73 73 1 1 1 BMET001131 H90 H 1 6.1586 4 bmse001131 1 74 74 1 1 1 BMET001131 H89 H 1 6.2478 4 bmse001131 1 75 75 1 1 1 BMET001131 H52 H 1 1.973 1 bmse001131 1 76 76 1 1 1 BMET001131 H50 H 1 1.973 1 bmse001131 1 77 77 1 1 1 BMET001131 H51 H 1 1.973 1 bmse001131 1 78 78 1 1 1 BMET001131 H49 H 1 1.973 1 bmse001131 1 79 79 1 1 1 BMET001131 H48 H 1 1.973 1 bmse001131 1 80 80 1 1 1 BMET001131 H47 H 1 1.973 1 bmse001131 1 81 81 1 1 1 BMET001131 H83 H 1 6.3555 4 bmse001131 1 82 82 1 1 1 BMET001131 H84 H 1 6.6264 4 bmse001131 1 83 83 1 1 1 BMET001131 H74 H 1 6.6506 4 bmse001131 1 84 84 1 1 1 BMET001131 H73 H 1 6.1509 4 bmse001131 1 85 85 1 1 1 BMET001131 H81 H 1 6.1509 4 bmse001131 1 86 86 1 1 1 BMET001131 H82 H 1 6.1509 4 bmse001131 1 87 87 1 1 1 BMET001131 H43 H 1 1.973 1 bmse001131 1 88 88 1 1 1 BMET001131 H41 H 1 1.973 1 bmse001131 1 89 89 1 1 1 BMET001131 H42 H 1 1.973 1 bmse001131 1 90 90 1 1 1 BMET001131 H46 H 1 1.973 1 bmse001131 1 91 91 1 1 1 BMET001131 H45 H 1 1.973 1 bmse001131 1 92 92 1 1 1 BMET001131 H44 H 1 1.973 1 bmse001131 1 93 93 1 1 1 BMET001131 H80 H 1 6.1509 4 bmse001131 1 94 94 1 1 1 BMET001131 H79 H 1 6.1509 4 bmse001131 1 95 95 1 1 1 BMET001131 H72 H 1 6.1509 4 bmse001131 1 96 96 1 1 1 BMET001131 H71 H 1 6.1509 4 bmse001131 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 17 bmse001131 1 1 18 bmse001131 1 1 21 bmse001131 1 1 22 bmse001131 1 1 27 bmse001131 1 1 28 bmse001131 1 1 29 bmse001131 1 1 30 bmse001131 1 1 31 bmse001131 1 1 32 bmse001131 1 1 37 bmse001131 1 1 38 bmse001131 1 1 39 bmse001131 1 1 40 bmse001131 1 2 23 bmse001131 1 2 24 bmse001131 1 2 33 bmse001131 1 2 34 bmse001131 1 3 25 bmse001131 1 3 26 bmse001131 1 3 35 bmse001131 1 3 36 bmse001131 1 4 65 bmse001131 1 4 66 bmse001131 1 4 73 bmse001131 1 4 74 bmse001131 1 4 81 bmse001131 1 4 82 bmse001131 1 4 83 bmse001131 1 4 84 bmse001131 1 4 85 bmse001131 1 4 86 bmse001131 1 4 93 bmse001131 1 4 94 bmse001131 1 4 95 bmse001131 1 4 96 bmse001131 1 stop_ save_