################################### # 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_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000755 _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_reference 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 bmse000755 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000755 1 3 '1D 13C' 1 $sample_1 bmse000755 1 4 '1D DEPT90' 1 $sample_1 bmse000755 1 5 '1D DEPT135' 1 $sample_1 bmse000755 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000755 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000755 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000755 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_1 bmse000755 1 stop_ loop_ _Atom_chem_shift.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.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C18 C 13 49.154 1 C3 bmse000755 1 2 1 1 1 C19 C 13 77.613 1 C4 bmse000755 1 3 1 1 1 C11 C 13 27.100 4 C5 bmse000755 1 4 1 1 1 C11 C 13 26.718 4 C5 bmse000755 1 5 1 1 1 C11 C 13 26.479 4 C5 bmse000755 1 6 1 1 1 C11 C 13 26.392 4 C5 bmse000755 1 7 1 1 1 C11 C 13 26.226 4 C5 bmse000755 1 8 1 1 1 C11 C 13 23.337 4 C5 bmse000755 1 9 1 1 1 C11 C 13 23.303 4 C5 bmse000755 1 10 1 1 1 C12 C 13 27.100 4 C6 bmse000755 1 11 1 1 1 C12 C 13 26.718 4 C6 bmse000755 1 12 1 1 1 C12 C 13 26.479 4 C6 bmse000755 1 13 1 1 1 C12 C 13 26.392 4 C6 bmse000755 1 14 1 1 1 C12 C 13 26.226 4 C6 bmse000755 1 15 1 1 1 C12 C 13 23.337 4 C6 bmse000755 1 16 1 1 1 C12 C 13 23.303 4 C6 bmse000755 1 17 1 1 1 C13 C 13 34.788 1 C7 bmse000755 1 18 1 1 1 C5 C 13 27.100 4 C8 bmse000755 1 19 1 1 1 C5 C 13 26.718 4 C8 bmse000755 1 20 1 1 1 C5 C 13 26.479 4 C8 bmse000755 1 21 1 1 1 C5 C 13 26.392 4 C8 bmse000755 1 22 1 1 1 C5 C 13 26.226 4 C8 bmse000755 1 23 1 1 1 C5 C 13 23.337 4 C8 bmse000755 1 24 1 1 1 C5 C 13 23.303 4 C8 bmse000755 1 25 1 1 1 C6 C 13 27.100 4 C9 bmse000755 1 26 1 1 1 C6 C 13 26.718 4 C9 bmse000755 1 27 1 1 1 C6 C 13 26.479 4 C9 bmse000755 1 28 1 1 1 C6 C 13 26.392 4 C9 bmse000755 1 29 1 1 1 C6 C 13 26.226 4 C9 bmse000755 1 30 1 1 1 C6 C 13 23.337 4 C9 bmse000755 1 31 1 1 1 C6 C 13 23.303 4 C9 bmse000755 1 32 1 1 1 C2 C 13 27.100 4 C10 bmse000755 1 33 1 1 1 C2 C 13 26.718 4 C10 bmse000755 1 34 1 1 1 C2 C 13 26.479 4 C10 bmse000755 1 35 1 1 1 C2 C 13 26.392 4 C10 bmse000755 1 36 1 1 1 C2 C 13 26.226 4 C10 bmse000755 1 37 1 1 1 C2 C 13 23.337 4 C10 bmse000755 1 38 1 1 1 C2 C 13 23.303 4 C10 bmse000755 1 39 1 1 1 C16 C 13 52.141 1 C11 bmse000755 1 40 1 1 1 C17 C 13 143.28 1 C12 bmse000755 1 41 1 1 1 C14 C 13 53.841 4 C13 bmse000755 1 42 1 1 1 C14 C 13 53.736 4 C13 bmse000755 1 43 1 1 1 C15 C 13 53.841 4 C14 bmse000755 1 44 1 1 1 C15 C 13 53.737 4 C14 bmse000755 1 45 1 1 1 C7 C 13 27.100 4 C15 bmse000755 1 46 1 1 1 C7 C 13 26.718 4 C15 bmse000755 1 47 1 1 1 C7 C 13 26.479 4 C15 bmse000755 1 48 1 1 1 C7 C 13 26.392 4 C15 bmse000755 1 49 1 1 1 C7 C 13 26.226 4 C15 bmse000755 1 50 1 1 1 C7 C 13 23.337 4 C15 bmse000755 1 51 1 1 1 C7 C 13 23.303 4 C15 bmse000755 1 52 1 1 1 C8 C 13 27.100 4 C16 bmse000755 1 53 1 1 1 C8 C 13 26.718 4 C16 bmse000755 1 54 1 1 1 C8 C 13 26.479 4 C16 bmse000755 1 55 1 1 1 C8 C 13 26.392 4 C16 bmse000755 1 56 1 1 1 C8 C 13 26.226 4 C16 bmse000755 1 57 1 1 1 C8 C 13 23.337 4 C16 bmse000755 1 58 1 1 1 C8 C 13 23.303 4 C16 bmse000755 1 59 1 1 1 C9 C 13 128.159 4 C17 bmse000755 1 60 1 1 1 C9 C 13 126.673 4 C17 bmse000755 1 61 1 1 1 C9 C 13 125.743 4 C17 bmse000755 1 62 1 1 1 C10 C 13 128.159 4 C18 bmse000755 1 63 1 1 1 C10 C 13 126.673 4 C18 bmse000755 1 64 1 1 1 C10 C 13 125.743 4 C18 bmse000755 1 65 1 1 1 C3 C 13 128.159 4 C19 bmse000755 1 66 1 1 1 C3 C 13 126.673 4 C19 bmse000755 1 67 1 1 1 C3 C 13 125.743 4 C19 bmse000755 1 68 1 1 1 C4 C 13 128.159 4 C20 bmse000755 1 69 1 1 1 C4 C 13 126.673 4 C20 bmse000755 1 70 1 1 1 C4 C 13 125.743 4 C20 bmse000755 1 71 1 1 1 C1 C 13 128.159 4 C21 bmse000755 1 72 1 1 1 C1 C 13 126.673 4 C21 bmse000755 1 73 1 1 1 C1 C 13 125.743 4 C21 bmse000755 1 74 1 1 1 H49 H 1 2.163 4 H22 bmse000755 1 75 1 1 1 H49 H 1 2.003 4 H22 bmse000755 1 76 1 1 1 H49 H 1 1.777 4 H22 bmse000755 1 77 1 1 1 H49 H 1 1.620 4 H22 bmse000755 1 78 1 1 1 H49 H 1 1.344 4 H22 bmse000755 1 79 1 1 1 H49 H 1 1.092 4 H22 bmse000755 1 80 1 1 1 H37 H 1 2.163 4 H23 bmse000755 1 81 1 1 1 H37 H 1 2.003 4 H23 bmse000755 1 82 1 1 1 H37 H 1 1.777 4 H23 bmse000755 1 83 1 1 1 H37 H 1 1.620 4 H23 bmse000755 1 84 1 1 1 H37 H 1 1.344 4 H23 bmse000755 1 85 1 1 1 H37 H 1 1.092 4 H23 bmse000755 1 86 1 1 1 H38 H 1 2.163 4 H24 bmse000755 1 87 1 1 1 H38 H 1 2.003 4 H24 bmse000755 1 88 1 1 1 H38 H 1 1.777 4 H24 bmse000755 1 89 1 1 1 H38 H 1 1.620 4 H24 bmse000755 1 90 1 1 1 H38 H 1 1.344 4 H24 bmse000755 1 91 1 1 1 H38 H 1 1.092 4 H24 bmse000755 1 92 1 1 1 H39 H 1 2.163 4 H25 bmse000755 1 93 1 1 1 H39 H 1 2.003 4 H25 bmse000755 1 94 1 1 1 H39 H 1 1.777 4 H25 bmse000755 1 95 1 1 1 H39 H 1 1.620 4 H25 bmse000755 1 96 1 1 1 H39 H 1 1.344 4 H25 bmse000755 1 97 1 1 1 H39 H 1 1.092 4 H25 bmse000755 1 98 1 1 1 H40 H 1 2.163 4 H26 bmse000755 1 99 1 1 1 H40 H 1 2.003 4 H26 bmse000755 1 100 1 1 1 H40 H 1 1.777 4 H26 bmse000755 1 101 1 1 1 H40 H 1 1.620 4 H26 bmse000755 1 102 1 1 1 H40 H 1 1.344 4 H26 bmse000755 1 103 1 1 1 H40 H 1 1.092 4 H26 bmse000755 1 104 1 1 1 H41 H 1 2.611 4 H27 bmse000755 1 105 1 1 1 H41 H 1 2.481 4 H27 bmse000755 1 106 1 1 1 H42 H 1 2.611 4 H28 bmse000755 1 107 1 1 1 H42 H 1 2.481 4 H28 bmse000755 1 108 1 1 1 H27 H 1 2.163 4 H29 bmse000755 1 109 1 1 1 H27 H 1 2.003 4 H29 bmse000755 1 110 1 1 1 H27 H 1 1.777 4 H29 bmse000755 1 111 1 1 1 H27 H 1 1.620 4 H29 bmse000755 1 112 1 1 1 H27 H 1 1.344 4 H29 bmse000755 1 113 1 1 1 H27 H 1 1.092 4 H29 bmse000755 1 114 1 1 1 H28 H 1 2.163 4 H30 bmse000755 1 115 1 1 1 H28 H 1 2.003 4 H30 bmse000755 1 116 1 1 1 H28 H 1 1.777 4 H30 bmse000755 1 117 1 1 1 H28 H 1 1.620 4 H30 bmse000755 1 118 1 1 1 H28 H 1 1.344 4 H30 bmse000755 1 119 1 1 1 H28 H 1 1.092 4 H30 bmse000755 1 120 1 1 1 H29 H 1 2.163 4 H31 bmse000755 1 121 1 1 1 H29 H 1 2.003 4 H31 bmse000755 1 122 1 1 1 H29 H 1 1.777 4 H31 bmse000755 1 123 1 1 1 H29 H 1 1.620 4 H31 bmse000755 1 124 1 1 1 H29 H 1 1.344 4 H31 bmse000755 1 125 1 1 1 H29 H 1 1.092 4 H31 bmse000755 1 126 1 1 1 H30 H 1 2.163 4 H32 bmse000755 1 127 1 1 1 H30 H 1 2.003 4 H32 bmse000755 1 128 1 1 1 H30 H 1 1.777 4 H32 bmse000755 1 129 1 1 1 H30 H 1 1.620 4 H32 bmse000755 1 130 1 1 1 H30 H 1 1.344 4 H32 bmse000755 1 131 1 1 1 H30 H 1 1.092 4 H32 bmse000755 1 132 1 1 1 H23 H 1 2.163 4 H33 bmse000755 1 133 1 1 1 H23 H 1 2.003 4 H33 bmse000755 1 134 1 1 1 H23 H 1 1.777 4 H33 bmse000755 1 135 1 1 1 H23 H 1 1.620 4 H33 bmse000755 1 136 1 1 1 H23 H 1 1.344 4 H33 bmse000755 1 137 1 1 1 H23 H 1 1.092 4 H33 bmse000755 1 138 1 1 1 H24 H 1 2.163 4 H34 bmse000755 1 139 1 1 1 H24 H 1 2.003 4 H34 bmse000755 1 140 1 1 1 H24 H 1 1.777 4 H34 bmse000755 1 141 1 1 1 H24 H 1 1.620 4 H34 bmse000755 1 142 1 1 1 H24 H 1 1.344 4 H34 bmse000755 1 143 1 1 1 H24 H 1 1.092 4 H34 bmse000755 1 144 1 1 1 H47 H 1 3.203 4 H35 bmse000755 1 145 1 1 1 H47 H 1 2.611 4 H35 bmse000755 1 146 1 1 1 H48 H 1 3.203 4 H36 bmse000755 1 147 1 1 1 H48 H 1 2.611 4 H36 bmse000755 1 148 1 1 1 H43 H 1 3.727 4 H37 bmse000755 1 149 1 1 1 H43 H 1 2.790 4 H37 bmse000755 1 150 1 1 1 H43 H 1 2.611 4 H37 bmse000755 1 151 1 1 1 H44 H 1 3.727 4 H38 bmse000755 1 152 1 1 1 H44 H 1 2.790 4 H38 bmse000755 1 153 1 1 1 H44 H 1 2.611 4 H38 bmse000755 1 154 1 1 1 H45 H 1 3.727 4 H39 bmse000755 1 155 1 1 1 H45 H 1 2.790 4 H39 bmse000755 1 156 1 1 1 H45 H 1 2.611 4 H39 bmse000755 1 157 1 1 1 H46 H 1 3.727 4 H40 bmse000755 1 158 1 1 1 H46 H 1 2.790 4 H40 bmse000755 1 159 1 1 1 H46 H 1 2.611 4 H40 bmse000755 1 160 1 1 1 H31 H 1 2.163 4 H41 bmse000755 1 161 1 1 1 H31 H 1 2.003 4 H41 bmse000755 1 162 1 1 1 H31 H 1 1.777 4 H41 bmse000755 1 163 1 1 1 H31 H 1 1.620 4 H41 bmse000755 1 164 1 1 1 H31 H 1 1.344 4 H41 bmse000755 1 165 1 1 1 H31 H 1 1.092 4 H41 bmse000755 1 166 1 1 1 H32 H 1 2.163 4 H42 bmse000755 1 167 1 1 1 H32 H 1 2.003 4 H42 bmse000755 1 168 1 1 1 H32 H 1 1.777 4 H42 bmse000755 1 169 1 1 1 H32 H 1 1.620 4 H42 bmse000755 1 170 1 1 1 H32 H 1 1.344 4 H42 bmse000755 1 171 1 1 1 H32 H 1 1.092 4 H42 bmse000755 1 172 1 1 1 H33 H 1 2.163 4 H43 bmse000755 1 173 1 1 1 H33 H 1 2.003 4 H43 bmse000755 1 174 1 1 1 H33 H 1 1.777 4 H43 bmse000755 1 175 1 1 1 H33 H 1 1.620 4 H43 bmse000755 1 176 1 1 1 H33 H 1 1.344 4 H43 bmse000755 1 177 1 1 1 H33 H 1 1.092 4 H43 bmse000755 1 178 1 1 1 H34 H 1 2.163 4 H44 bmse000755 1 179 1 1 1 H34 H 1 2.003 4 H44 bmse000755 1 180 1 1 1 H34 H 1 1.777 4 H44 bmse000755 1 181 1 1 1 H34 H 1 1.620 4 H44 bmse000755 1 182 1 1 1 H34 H 1 1.344 4 H44 bmse000755 1 183 1 1 1 H34 H 1 1.092 4 H44 bmse000755 1 184 1 1 1 H35 H 1 7.353 4 H46 bmse000755 1 185 1 1 1 H35 H 1 7.241 4 H46 bmse000755 1 186 1 1 1 H36 H 1 7.353 4 H47 bmse000755 1 187 1 1 1 H36 H 1 7.241 4 H47 bmse000755 1 188 1 1 1 H25 H 1 7.353 4 H48 bmse000755 1 189 1 1 1 H25 H 1 7.241 4 H48 bmse000755 1 190 1 1 1 H26 H 1 7.353 4 H49 bmse000755 1 191 1 1 1 H26 H 1 7.241 4 H49 bmse000755 1 192 1 1 1 H22 H 1 7.353 4 H50 bmse000755 1 193 1 1 1 H22 H 1 7.241 4 H50 bmse000755 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 bmse000755 1 1 10 bmse000755 1 1 18 bmse000755 1 1 25 bmse000755 1 1 32 bmse000755 1 1 45 bmse000755 1 1 52 bmse000755 1 2 4 bmse000755 1 2 11 bmse000755 1 2 19 bmse000755 1 2 26 bmse000755 1 2 33 bmse000755 1 2 46 bmse000755 1 2 53 bmse000755 1 3 5 bmse000755 1 3 12 bmse000755 1 3 20 bmse000755 1 3 27 bmse000755 1 3 34 bmse000755 1 3 47 bmse000755 1 3 54 bmse000755 1 4 6 bmse000755 1 4 13 bmse000755 1 4 21 bmse000755 1 4 28 bmse000755 1 4 35 bmse000755 1 4 48 bmse000755 1 4 55 bmse000755 1 5 7 bmse000755 1 5 14 bmse000755 1 5 22 bmse000755 1 5 29 bmse000755 1 5 36 bmse000755 1 5 49 bmse000755 1 5 56 bmse000755 1 6 8 bmse000755 1 6 15 bmse000755 1 6 23 bmse000755 1 6 30 bmse000755 1 6 37 bmse000755 1 6 50 bmse000755 1 6 57 bmse000755 1 7 9 bmse000755 1 7 16 bmse000755 1 7 24 bmse000755 1 7 31 bmse000755 1 7 38 bmse000755 1 7 51 bmse000755 1 7 58 bmse000755 1 8 41 bmse000755 1 8 43 bmse000755 1 9 42 bmse000755 1 10 44 bmse000755 1 11 59 bmse000755 1 11 62 bmse000755 1 11 65 bmse000755 1 11 68 bmse000755 1 11 71 bmse000755 1 12 60 bmse000755 1 12 63 bmse000755 1 12 66 bmse000755 1 12 69 bmse000755 1 12 72 bmse000755 1 13 61 bmse000755 1 13 64 bmse000755 1 13 67 bmse000755 1 13 70 bmse000755 1 13 73 bmse000755 1 14 74 bmse000755 1 14 80 bmse000755 1 14 86 bmse000755 1 14 92 bmse000755 1 14 98 bmse000755 1 14 108 bmse000755 1 14 114 bmse000755 1 14 120 bmse000755 1 14 126 bmse000755 1 14 132 bmse000755 1 14 138 bmse000755 1 14 160 bmse000755 1 14 166 bmse000755 1 14 172 bmse000755 1 14 178 bmse000755 1 15 75 bmse000755 1 15 81 bmse000755 1 15 87 bmse000755 1 15 93 bmse000755 1 15 99 bmse000755 1 15 109 bmse000755 1 15 115 bmse000755 1 15 121 bmse000755 1 15 127 bmse000755 1 15 133 bmse000755 1 15 139 bmse000755 1 15 161 bmse000755 1 15 167 bmse000755 1 15 173 bmse000755 1 15 179 bmse000755 1 16 76 bmse000755 1 16 82 bmse000755 1 16 88 bmse000755 1 16 94 bmse000755 1 16 100 bmse000755 1 16 110 bmse000755 1 16 116 bmse000755 1 16 122 bmse000755 1 16 128 bmse000755 1 16 134 bmse000755 1 16 140 bmse000755 1 16 162 bmse000755 1 16 168 bmse000755 1 16 174 bmse000755 1 16 180 bmse000755 1 17 77 bmse000755 1 17 83 bmse000755 1 17 89 bmse000755 1 17 95 bmse000755 1 17 101 bmse000755 1 17 111 bmse000755 1 17 117 bmse000755 1 17 123 bmse000755 1 17 129 bmse000755 1 17 135 bmse000755 1 17 141 bmse000755 1 17 163 bmse000755 1 17 169 bmse000755 1 17 175 bmse000755 1 17 181 bmse000755 1 18 78 bmse000755 1 18 84 bmse000755 1 18 90 bmse000755 1 18 96 bmse000755 1 18 102 bmse000755 1 18 112 bmse000755 1 18 118 bmse000755 1 18 124 bmse000755 1 18 130 bmse000755 1 18 136 bmse000755 1 18 142 bmse000755 1 18 164 bmse000755 1 18 170 bmse000755 1 18 176 bmse000755 1 18 182 bmse000755 1 19 79 bmse000755 1 19 85 bmse000755 1 19 91 bmse000755 1 19 97 bmse000755 1 19 103 bmse000755 1 19 113 bmse000755 1 19 119 bmse000755 1 19 125 bmse000755 1 19 131 bmse000755 1 19 137 bmse000755 1 19 143 bmse000755 1 19 165 bmse000755 1 19 171 bmse000755 1 19 177 bmse000755 1 19 183 bmse000755 1 20 104 bmse000755 1 20 106 bmse000755 1 20 145 bmse000755 1 20 147 bmse000755 1 20 150 bmse000755 1 20 153 bmse000755 1 20 156 bmse000755 1 20 159 bmse000755 1 21 105 bmse000755 1 21 107 bmse000755 1 22 144 bmse000755 1 22 146 bmse000755 1 23 148 bmse000755 1 23 151 bmse000755 1 23 154 bmse000755 1 23 157 bmse000755 1 24 149 bmse000755 1 24 152 bmse000755 1 24 155 bmse000755 1 24 158 bmse000755 1 25 184 bmse000755 1 25 186 bmse000755 1 25 188 bmse000755 1 25 190 bmse000755 1 25 192 bmse000755 1 26 185 bmse000755 1 26 187 bmse000755 1 26 189 bmse000755 1 26 191 bmse000755 1 26 193 bmse000755 1 stop_ save_