################################### # 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 bmse001116 _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 bmse001116 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001116 1 3 '1D 13C' 1 $sample_1 bmse001116 1 4 '1D DEPT90' 1 $sample_1 bmse001116 1 5 '1D DEPT135' 1 $sample_1 bmse001116 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001116 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001116 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001116 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001116 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 bmse001116 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 BMET001116 C1 C 13 14.24 1 bmse001116 1 2 2 1 1 1 BMET001116 C3 C 13 22.9839 1 bmse001116 1 3 3 1 1 1 BMET001116 C5 C 13 29.7791 4 bmse001116 1 4 4 1 1 1 BMET001116 C7 C 13 29.7791 4 bmse001116 1 5 5 1 1 1 BMET001116 C9 C 13 29.7791 4 bmse001116 1 6 6 1 1 1 BMET001116 C11 C 13 29.7791 4 bmse001116 1 7 7 1 1 1 BMET001116 C13 C 13 29.7791 4 bmse001116 1 8 8 1 1 1 BMET001116 C15 C 13 29.7791 4 bmse001116 1 9 9 1 1 1 BMET001116 C17 C 13 29.7791 4 bmse001116 1 10 10 1 1 1 BMET001116 C19 C 13 29.7791 4 bmse001116 1 11 11 1 1 1 BMET001116 C21 C 13 32.1775 4 bmse001116 1 12 12 1 1 1 BMET001116 C23 C 13 29.7791 4 bmse001116 1 13 13 1 1 1 BMET001116 C25 C 13 29.7791 4 bmse001116 1 14 14 1 1 1 BMET001116 C27 C 13 25.3323 1 bmse001116 1 15 15 1 1 1 BMET001116 C33 C 13 34.6757 1 bmse001116 1 16 16 1 1 1 BMET001116 C44 C 13 174.0647 4 bmse001116 1 17 19 1 1 1 BMET001116 C37 C 13 63.1058 1 bmse001116 1 18 20 1 1 1 BMET001116 C40 C 13 70.8632 1 bmse001116 1 19 21 1 1 1 BMET001116 C38 C 13 63.9052 1 bmse001116 1 20 27 1 1 1 BMET001116 C36 C 13 64.3549 1 bmse001116 1 21 28 1 1 1 BMET001116 C35 C 13 40.8214 1 bmse001116 1 22 30 1 1 1 BMET001116 C43 C 13 175.0327 1 bmse001116 1 23 32 1 1 1 BMET001116 C32 C 13 36.0248 1 bmse001116 1 24 33 1 1 1 BMET001116 C30 C 13 25.8319 1 bmse001116 1 25 34 1 1 1 BMET001116 C29 C 13 28.6299 1 bmse001116 1 26 35 1 1 1 BMET001116 C31 C 13 28.2802 1 bmse001116 1 27 36 1 1 1 BMET001116 C42 C 13 55.8109 1 bmse001116 1 28 37 1 1 1 BMET001116 C46 C 13 62.4063 1 bmse001116 1 29 38 1 1 1 BMET001116 C41 C 13 60.5576 1 bmse001116 1 30 39 1 1 1 BMET001116 C39 C 13 40.6215 1 bmse001116 1 31 42 1 1 1 BMET001116 C47 C 13 164.9092 1 bmse001116 1 32 46 1 1 1 BMET001116 C45 C 13 174.4326 4 bmse001116 1 33 48 1 1 1 BMET001116 C34 C 13 34.6757 1 bmse001116 1 34 49 1 1 1 BMET001116 C28 C 13 25.3323 1 bmse001116 1 35 50 1 1 1 BMET001116 C26 C 13 29.7791 4 bmse001116 1 36 51 1 1 1 BMET001116 C24 C 13 29.7791 4 bmse001116 1 37 52 1 1 1 BMET001116 C22 C 13 29.7791 4 bmse001116 1 38 53 1 1 1 BMET001116 C20 C 13 29.7791 4 bmse001116 1 39 54 1 1 1 BMET001116 C18 C 13 29.7791 4 bmse001116 1 40 55 1 1 1 BMET001116 C16 C 13 29.7791 4 bmse001116 1 41 56 1 1 1 BMET001116 C14 C 13 29.7791 4 bmse001116 1 42 57 1 1 1 BMET001116 C12 C 13 29.7791 4 bmse001116 1 43 58 1 1 1 BMET001116 C10 C 13 29.7791 4 bmse001116 1 44 59 1 1 1 BMET001116 C8 C 13 29.7791 4 bmse001116 1 45 60 1 1 1 BMET001116 C6 C 13 29.7791 4 bmse001116 1 46 61 1 1 1 BMET001116 C4 C 13 22.9839 1 bmse001116 1 47 62 1 1 1 BMET001116 C2 C 13 14.24 1 bmse001116 1 48 64 1 1 1 BMET001116 H64 H 1 0.8785 1 bmse001116 1 49 65 1 1 1 BMET001116 H63 H 1 0.8785 1 bmse001116 1 50 66 1 1 1 BMET001116 H65 H 1 0.8785 1 bmse001116 1 51 67 1 1 1 BMET001116 H69 H 1 1.2743 1 bmse001116 1 52 68 1 1 1 BMET001116 H70 H 1 1.2743 1 bmse001116 1 53 69 1 1 1 BMET001116 H73 H 1 1.25 4 bmse001116 1 54 70 1 1 1 BMET001116 H74 H 1 1.25 4 bmse001116 1 55 71 1 1 1 BMET001116 H77 H 1 1.25 4 bmse001116 1 56 72 1 1 1 BMET001116 H78 H 1 1.25 4 bmse001116 1 57 73 1 1 1 BMET001116 H81 H 1 1.25 4 bmse001116 1 58 74 1 1 1 BMET001116 H82 H 1 1.25 4 bmse001116 1 59 75 1 1 1 BMET001116 H85 H 1 1.25 4 bmse001116 1 60 76 1 1 1 BMET001116 H86 H 1 1.25 4 bmse001116 1 61 77 1 1 1 BMET001116 H89 H 1 1.25 4 bmse001116 1 62 78 1 1 1 BMET001116 H90 H 1 1.25 4 bmse001116 1 63 79 1 1 1 BMET001116 H93 H 1 1.25 4 bmse001116 1 64 80 1 1 1 BMET001116 H94 H 1 1.25 4 bmse001116 1 65 81 1 1 1 BMET001116 H97 H 1 1.25 4 bmse001116 1 66 82 1 1 1 BMET001116 H98 H 1 1.25 4 bmse001116 1 67 83 1 1 1 BMET001116 H101 H 1 1.25 4 bmse001116 1 68 84 1 1 1 BMET001116 H102 H 1 1.25 4 bmse001116 1 69 85 1 1 1 BMET001116 H105 H 1 1.25 4 bmse001116 1 70 86 1 1 1 BMET001116 H106 H 1 1.25 4 bmse001116 1 71 87 1 1 1 BMET001116 H109 H 1 1.25 4 bmse001116 1 72 88 1 1 1 BMET001116 H110 H 1 1.25 4 bmse001116 1 73 89 1 1 1 BMET001116 H113 H 1 1.25 4 bmse001116 1 74 90 1 1 1 BMET001116 H114 H 1 1.25 4 bmse001116 1 75 91 1 1 1 BMET001116 H117 H 1 1.5972 1 bmse001116 1 76 92 1 1 1 BMET001116 H118 H 1 1.5972 1 bmse001116 1 77 93 1 1 1 BMET001116 H129 H 1 2.316 1 bmse001116 1 78 94 1 1 1 BMET001116 H130 H 1 2.316 1 bmse001116 1 79 95 1 1 1 BMET001116 H137 H 1 4.1721 2 bmse001116 1 80 96 1 1 1 BMET001116 H138 H 1 4.4055 2 bmse001116 1 81 97 1 1 1 BMET001116 H143 H 1 5.2282 1 bmse001116 1 82 98 1 1 1 BMET001116 H139 H 1 3.9642 1 bmse001116 1 83 99 1 1 1 BMET001116 H140 H 1 3.9642 1 bmse001116 1 84 100 1 1 1 BMET001116 H135 H 1 3.9059 1 bmse001116 1 85 101 1 1 1 BMET001116 H136 H 1 3.9059 1 bmse001116 1 86 102 1 1 1 BMET001116 H133 H 1 3.3953 2 bmse001116 1 87 103 1 1 1 BMET001116 H134 H 1 3.4281 2 bmse001116 1 88 105 1 1 1 BMET001116 H127 H 1 2.2257 1 bmse001116 1 89 106 1 1 1 BMET001116 H128 H 1 2.2257 1 bmse001116 1 90 107 1 1 1 BMET001116 H123 H 1 1.6701 1 bmse001116 1 91 108 1 1 1 BMET001116 H124 H 1 1.6701 1 bmse001116 1 92 109 1 1 1 BMET001116 H121 H 1 1.4445 1 bmse001116 1 93 110 1 1 1 BMET001116 H122 H 1 1.4445 1 bmse001116 1 94 111 1 1 1 BMET001116 H125 H 1 1.625 2 bmse001116 1 95 112 1 1 1 BMET001116 H126 H 1 1.7361 2 bmse001116 1 96 113 1 1 1 BMET001116 H145 H 1 3.1874 1 bmse001116 1 97 114 1 1 1 BMET001116 H146 H 1 4.3253 1 bmse001116 1 98 115 1 1 1 BMET001116 H144 H 1 4.5003 1 bmse001116 1 99 116 1 1 1 BMET001116 H141 H 1 2.7206 2 bmse001116 1 100 117 1 1 1 BMET001116 H142 H 1 2.9285 2 bmse001116 1 101 120 1 1 1 BMET001116 H131 H 1 2.316 1 bmse001116 1 102 121 1 1 1 BMET001116 H132 H 1 2.316 1 bmse001116 1 103 122 1 1 1 BMET001116 H119 H 1 1.5972 1 bmse001116 1 104 123 1 1 1 BMET001116 H120 H 1 1.5972 1 bmse001116 1 105 124 1 1 1 BMET001116 H115 H 1 1.25 4 bmse001116 1 106 125 1 1 1 BMET001116 H116 H 1 1.2813 4 bmse001116 1 107 126 1 1 1 BMET001116 H111 H 1 1.25 4 bmse001116 1 108 127 1 1 1 BMET001116 H112 H 1 1.25 4 bmse001116 1 109 128 1 1 1 BMET001116 H107 H 1 1.25 4 bmse001116 1 110 129 1 1 1 BMET001116 H108 H 1 1.25 4 bmse001116 1 111 130 1 1 1 BMET001116 H103 H 1 1.25 4 bmse001116 1 112 131 1 1 1 BMET001116 H104 H 1 1.25 4 bmse001116 1 113 132 1 1 1 BMET001116 H99 H 1 1.25 4 bmse001116 1 114 133 1 1 1 BMET001116 H100 H 1 1.25 4 bmse001116 1 115 134 1 1 1 BMET001116 H95 H 1 1.25 4 bmse001116 1 116 135 1 1 1 BMET001116 H96 H 1 1.25 4 bmse001116 1 117 136 1 1 1 BMET001116 H91 H 1 1.25 4 bmse001116 1 118 137 1 1 1 BMET001116 H92 H 1 1.25 4 bmse001116 1 119 138 1 1 1 BMET001116 H87 H 1 1.25 4 bmse001116 1 120 139 1 1 1 BMET001116 H88 H 1 1.25 4 bmse001116 1 121 140 1 1 1 BMET001116 H83 H 1 1.25 4 bmse001116 1 122 141 1 1 1 BMET001116 H84 H 1 1.25 4 bmse001116 1 123 142 1 1 1 BMET001116 H79 H 1 1.25 4 bmse001116 1 124 143 1 1 1 BMET001116 H80 H 1 1.25 4 bmse001116 1 125 144 1 1 1 BMET001116 H75 H 1 1.25 4 bmse001116 1 126 145 1 1 1 BMET001116 H76 H 1 1.25 4 bmse001116 1 127 146 1 1 1 BMET001116 H71 H 1 1.2743 1 bmse001116 1 128 147 1 1 1 BMET001116 H72 H 1 1.2743 1 bmse001116 1 129 148 1 1 1 BMET001116 H66 H 1 0.8785 1 bmse001116 1 130 149 1 1 1 BMET001116 H68 H 1 0.8785 1 bmse001116 1 131 150 1 1 1 BMET001116 H67 H 1 0.8785 1 bmse001116 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 3 bmse001116 1 1 4 bmse001116 1 1 5 bmse001116 1 1 6 bmse001116 1 1 7 bmse001116 1 1 8 bmse001116 1 1 9 bmse001116 1 1 10 bmse001116 1 1 11 bmse001116 1 1 12 bmse001116 1 1 13 bmse001116 1 1 35 bmse001116 1 1 36 bmse001116 1 1 37 bmse001116 1 1 38 bmse001116 1 1 39 bmse001116 1 1 40 bmse001116 1 1 41 bmse001116 1 1 42 bmse001116 1 1 43 bmse001116 1 1 44 bmse001116 1 1 45 bmse001116 1 2 16 bmse001116 1 2 32 bmse001116 1 3 53 bmse001116 1 3 54 bmse001116 1 3 55 bmse001116 1 3 56 bmse001116 1 3 57 bmse001116 1 3 58 bmse001116 1 3 59 bmse001116 1 3 60 bmse001116 1 3 61 bmse001116 1 3 62 bmse001116 1 3 63 bmse001116 1 3 64 bmse001116 1 3 65 bmse001116 1 3 66 bmse001116 1 3 67 bmse001116 1 3 68 bmse001116 1 3 69 bmse001116 1 3 70 bmse001116 1 3 71 bmse001116 1 3 72 bmse001116 1 3 73 bmse001116 1 3 74 bmse001116 1 3 105 bmse001116 1 3 106 bmse001116 1 3 107 bmse001116 1 3 108 bmse001116 1 3 109 bmse001116 1 3 110 bmse001116 1 3 111 bmse001116 1 3 112 bmse001116 1 3 113 bmse001116 1 3 114 bmse001116 1 3 115 bmse001116 1 3 116 bmse001116 1 3 117 bmse001116 1 3 118 bmse001116 1 3 119 bmse001116 1 3 120 bmse001116 1 3 121 bmse001116 1 3 122 bmse001116 1 3 123 bmse001116 1 3 124 bmse001116 1 3 125 bmse001116 1 3 126 bmse001116 1 stop_ save_