################################### # 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 bmse000939 _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 _Assigned_chem_shift_list.Details 'The chemical shift assignments have been taken from BMRB entry bmse000138' 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 C10 C 13 81.4087 4 C1 bmse000939 1 2 1 1 1 C10 C 13 81.2689 4 C1 bmse000939 1 3 1 1 1 C10 C 13 78.7048 4 C1 bmse000939 1 4 1 1 1 C10 C 13 78.1909 4 C1 bmse000939 1 5 1 1 1 C10 C 13 77.5183 4 C1 bmse000939 1 6 1 1 1 C10 C 13 76.9937 4 C1 bmse000939 1 7 1 1 1 C10 C 13 76.6011 4 C1 bmse000939 1 8 1 1 1 C10 C 13 75.8799 4 C1 bmse000939 1 9 1 1 1 C10 C 13 74.0442 4 C1 bmse000939 1 10 1 1 1 C10 C 13 73.9341 4 C1 bmse000939 1 11 1 1 1 C10 C 13 72.8293 4 C1 bmse000939 1 12 1 1 1 C10 C 13 72.1706 4 C1 bmse000939 1 13 1 1 1 C10 C 13 72.1539 4 C1 bmse000939 1 14 1 1 1 C4 C 13 81.4087 4 C2 bmse000939 1 15 1 1 1 C4 C 13 81.2689 4 C2 bmse000939 1 16 1 1 1 C4 C 13 78.7048 4 C2 bmse000939 1 17 1 1 1 C4 C 13 78.1909 4 C2 bmse000939 1 18 1 1 1 C4 C 13 77.5183 4 C2 bmse000939 1 19 1 1 1 C4 C 13 76.9937 4 C2 bmse000939 1 20 1 1 1 C4 C 13 76.6011 4 C2 bmse000939 1 21 1 1 1 C4 C 13 75.8799 4 C2 bmse000939 1 22 1 1 1 C4 C 13 74.0442 4 C2 bmse000939 1 23 1 1 1 C4 C 13 73.9341 4 C2 bmse000939 1 24 1 1 1 C4 C 13 72.8293 4 C2 bmse000939 1 25 1 1 1 C4 C 13 72.1706 4 C2 bmse000939 1 26 1 1 1 C4 C 13 72.1539 4 C2 bmse000939 1 27 1 1 1 C7 C 13 81.4087 4 C4 bmse000939 1 28 1 1 1 C7 C 13 81.2689 4 C4 bmse000939 1 29 1 1 1 C7 C 13 78.7048 4 C4 bmse000939 1 30 1 1 1 C7 C 13 78.1909 4 C4 bmse000939 1 31 1 1 1 C7 C 13 77.5183 4 C4 bmse000939 1 32 1 1 1 C7 C 13 76.9937 4 C4 bmse000939 1 33 1 1 1 C7 C 13 76.6011 4 C4 bmse000939 1 34 1 1 1 C7 C 13 75.8799 4 C4 bmse000939 1 35 1 1 1 C7 C 13 74.0442 4 C4 bmse000939 1 36 1 1 1 C7 C 13 73.9341 4 C4 bmse000939 1 37 1 1 1 C7 C 13 72.8293 4 C4 bmse000939 1 38 1 1 1 C7 C 13 72.1706 4 C4 bmse000939 1 39 1 1 1 C7 C 13 72.1539 4 C4 bmse000939 1 40 1 1 1 C2 C 13 63.287 4 C6 bmse000939 1 41 1 1 1 C2 C 13 63.270 4 C6 bmse000939 1 42 1 1 1 C2 C 13 62.736 4 C6 bmse000939 1 43 1 1 1 C2 C 13 62.603 4 C6 bmse000939 1 44 1 1 1 C12 C 13 105.282 1 C7 bmse000939 1 45 1 1 1 C12 C 13 105.255 1 C7 bmse000939 1 46 1 1 1 C8 C 13 81.4087 4 C8 bmse000939 1 47 1 1 1 C8 C 13 81.2689 4 C8 bmse000939 1 48 1 1 1 C8 C 13 78.7048 4 C8 bmse000939 1 49 1 1 1 C8 C 13 78.1909 4 C8 bmse000939 1 50 1 1 1 C8 C 13 77.5183 4 C8 bmse000939 1 51 1 1 1 C8 C 13 76.9937 4 C8 bmse000939 1 52 1 1 1 C8 C 13 76.6011 4 C8 bmse000939 1 53 1 1 1 C8 C 13 75.8799 4 C8 bmse000939 1 54 1 1 1 C8 C 13 74.0442 4 C8 bmse000939 1 55 1 1 1 C8 C 13 73.9341 4 C8 bmse000939 1 56 1 1 1 C8 C 13 72.8293 4 C8 bmse000939 1 57 1 1 1 C8 C 13 72.1706 4 C8 bmse000939 1 58 1 1 1 C8 C 13 72.1539 4 C8 bmse000939 1 59 1 1 1 C11 C 13 98.466 1 C10 bmse000939 1 60 1 1 1 C11 C 13 94.534 1 C10 bmse000939 1 61 1 1 1 C9 C 13 81.4087 4 C13 bmse000939 1 62 1 1 1 C9 C 13 81.2689 4 C13 bmse000939 1 63 1 1 1 C9 C 13 78.7048 4 C13 bmse000939 1 64 1 1 1 C9 C 13 78.1909 4 C13 bmse000939 1 65 1 1 1 C9 C 13 77.5183 4 C13 bmse000939 1 66 1 1 1 C9 C 13 76.9937 4 C13 bmse000939 1 67 1 1 1 C9 C 13 76.6011 4 C13 bmse000939 1 68 1 1 1 C9 C 13 75.8799 4 C13 bmse000939 1 69 1 1 1 C9 C 13 74.0442 4 C13 bmse000939 1 70 1 1 1 C9 C 13 73.9341 4 C13 bmse000939 1 71 1 1 1 C9 C 13 72.8293 4 C13 bmse000939 1 72 1 1 1 C9 C 13 72.1706 4 C13 bmse000939 1 73 1 1 1 C9 C 13 72.1539 4 C13 bmse000939 1 74 1 1 1 C3 C 13 81.4087 4 C16 bmse000939 1 75 1 1 1 C3 C 13 81.2689 4 C16 bmse000939 1 76 1 1 1 C3 C 13 78.7048 4 C16 bmse000939 1 77 1 1 1 C3 C 13 78.1909 4 C16 bmse000939 1 78 1 1 1 C3 C 13 77.5183 4 C16 bmse000939 1 79 1 1 1 C3 C 13 76.9937 4 C16 bmse000939 1 80 1 1 1 C3 C 13 76.6011 4 C16 bmse000939 1 81 1 1 1 C3 C 13 75.8799 4 C16 bmse000939 1 82 1 1 1 C3 C 13 74.0442 4 C16 bmse000939 1 83 1 1 1 C3 C 13 73.9341 4 C16 bmse000939 1 84 1 1 1 C3 C 13 72.8293 4 C16 bmse000939 1 85 1 1 1 C3 C 13 72.1706 4 C16 bmse000939 1 86 1 1 1 C3 C 13 72.1539 4 C16 bmse000939 1 87 1 1 1 C6 C 13 81.4087 4 C17 bmse000939 1 88 1 1 1 C6 C 13 81.2689 4 C17 bmse000939 1 89 1 1 1 C6 C 13 78.7048 4 C17 bmse000939 1 90 1 1 1 C6 C 13 78.1909 4 C17 bmse000939 1 91 1 1 1 C6 C 13 77.5183 4 C17 bmse000939 1 92 1 1 1 C6 C 13 76.9937 4 C17 bmse000939 1 93 1 1 1 C6 C 13 76.6011 4 C17 bmse000939 1 94 1 1 1 C6 C 13 75.8799 4 C17 bmse000939 1 95 1 1 1 C6 C 13 74.0442 4 C17 bmse000939 1 96 1 1 1 C6 C 13 73.9341 4 C17 bmse000939 1 97 1 1 1 C6 C 13 72.8293 4 C17 bmse000939 1 98 1 1 1 C6 C 13 72.1706 4 C17 bmse000939 1 99 1 1 1 C6 C 13 72.1539 4 C17 bmse000939 1 100 1 1 1 C5 C 13 81.4087 4 C19 bmse000939 1 101 1 1 1 C5 C 13 81.2689 4 C19 bmse000939 1 102 1 1 1 C5 C 13 78.7048 4 C19 bmse000939 1 103 1 1 1 C5 C 13 78.1909 4 C19 bmse000939 1 104 1 1 1 C5 C 13 77.5183 4 C19 bmse000939 1 105 1 1 1 C5 C 13 76.9937 4 C19 bmse000939 1 106 1 1 1 C5 C 13 76.6011 4 C19 bmse000939 1 107 1 1 1 C5 C 13 75.8799 4 C19 bmse000939 1 108 1 1 1 C5 C 13 74.0442 4 C19 bmse000939 1 109 1 1 1 C5 C 13 73.9341 4 C19 bmse000939 1 110 1 1 1 C5 C 13 72.8293 4 C19 bmse000939 1 111 1 1 1 C5 C 13 72.1706 4 C19 bmse000939 1 112 1 1 1 C5 C 13 72.1539 4 C19 bmse000939 1 113 1 1 1 C1 C 13 63.287 4 C20 bmse000939 1 114 1 1 1 C1 C 13 63.270 4 C20 bmse000939 1 115 1 1 1 C1 C 13 62.736 4 C20 bmse000939 1 116 1 1 1 C1 C 13 62.603 4 C20 bmse000939 1 117 1 1 1 H35 H 1 3.867 4 H24 bmse000939 1 118 1 1 1 H35 H 1 3.733 4 H24 bmse000939 1 119 1 1 1 H35 H 1 3.611 4 H24 bmse000939 1 120 1 1 1 H35 H 1 3.487 4 H24 bmse000939 1 121 1 1 1 H35 H 1 3.412 4 H24 bmse000939 1 122 1 1 1 H35 H 1 3.294 4 H24 bmse000939 1 123 1 1 1 H29 H 1 3.867 4 H25 bmse000939 1 124 1 1 1 H29 H 1 3.733 4 H25 bmse000939 1 125 1 1 1 H29 H 1 3.611 4 H25 bmse000939 1 126 1 1 1 H29 H 1 3.487 4 H25 bmse000939 1 127 1 1 1 H29 H 1 3.412 4 H25 bmse000939 1 128 1 1 1 H29 H 1 3.294 4 H25 bmse000939 1 129 1 1 1 H32 H 1 3.867 4 H26 bmse000939 1 130 1 1 1 H32 H 1 3.733 4 H26 bmse000939 1 131 1 1 1 H32 H 1 3.611 4 H26 bmse000939 1 132 1 1 1 H32 H 1 3.487 4 H26 bmse000939 1 133 1 1 1 H32 H 1 3.412 4 H26 bmse000939 1 134 1 1 1 H32 H 1 3.294 4 H26 bmse000939 1 135 1 1 1 H26 H 1 3.867 4 H27 bmse000939 1 136 1 1 1 H26 H 1 3.733 4 H27 bmse000939 1 137 1 1 1 H26 H 1 3.611 4 H27 bmse000939 1 138 1 1 1 H26 H 1 3.487 4 H27 bmse000939 1 139 1 1 1 H26 H 1 3.412 4 H27 bmse000939 1 140 1 1 1 H26 H 1 3.294 4 H27 bmse000939 1 141 1 1 1 H27 H 1 3.867 4 H28 bmse000939 1 142 1 1 1 H27 H 1 3.733 4 H28 bmse000939 1 143 1 1 1 H27 H 1 3.611 4 H28 bmse000939 1 144 1 1 1 H27 H 1 3.487 4 H28 bmse000939 1 145 1 1 1 H27 H 1 3.412 4 H28 bmse000939 1 146 1 1 1 H27 H 1 3.294 4 H28 bmse000939 1 147 1 1 1 H37 H 1 4.505 1 H29 bmse000939 1 148 1 1 1 H33 H 1 3.867 4 H30 bmse000939 1 149 1 1 1 H33 H 1 3.733 4 H30 bmse000939 1 150 1 1 1 H33 H 1 3.611 4 H30 bmse000939 1 151 1 1 1 H33 H 1 3.487 4 H30 bmse000939 1 152 1 1 1 H33 H 1 3.412 4 H30 bmse000939 1 153 1 1 1 H33 H 1 3.294 4 H30 bmse000939 1 154 1 1 1 H36 H 1 5.220 1 H32 bmse000939 1 155 1 1 1 H36 H 1 4.657 1 H32 bmse000939 1 156 1 1 1 H34 H 1 3.867 4 H34 bmse000939 1 157 1 1 1 H34 H 1 3.733 4 H34 bmse000939 1 158 1 1 1 H34 H 1 3.611 4 H34 bmse000939 1 159 1 1 1 H34 H 1 3.487 4 H34 bmse000939 1 160 1 1 1 H34 H 1 3.412 4 H34 bmse000939 1 161 1 1 1 H34 H 1 3.294 4 H34 bmse000939 1 162 1 1 1 H28 H 1 3.867 4 H37 bmse000939 1 163 1 1 1 H28 H 1 3.733 4 H37 bmse000939 1 164 1 1 1 H28 H 1 3.611 4 H37 bmse000939 1 165 1 1 1 H28 H 1 3.487 4 H37 bmse000939 1 166 1 1 1 H28 H 1 3.412 4 H37 bmse000939 1 167 1 1 1 H28 H 1 3.294 4 H37 bmse000939 1 168 1 1 1 H31 H 1 3.867 4 H38 bmse000939 1 169 1 1 1 H31 H 1 3.733 4 H38 bmse000939 1 170 1 1 1 H31 H 1 3.611 4 H38 bmse000939 1 171 1 1 1 H31 H 1 3.487 4 H38 bmse000939 1 172 1 1 1 H31 H 1 3.412 4 H38 bmse000939 1 173 1 1 1 H31 H 1 3.294 4 H38 bmse000939 1 174 1 1 1 H30 H 1 3.867 4 H40 bmse000939 1 175 1 1 1 H30 H 1 3.733 4 H40 bmse000939 1 176 1 1 1 H30 H 1 3.611 4 H40 bmse000939 1 177 1 1 1 H30 H 1 3.487 4 H40 bmse000939 1 178 1 1 1 H30 H 1 3.412 4 H40 bmse000939 1 179 1 1 1 H30 H 1 3.294 4 H40 bmse000939 1 180 1 1 1 H24 H 1 3.867 4 H41 bmse000939 1 181 1 1 1 H24 H 1 3.733 4 H41 bmse000939 1 182 1 1 1 H24 H 1 3.611 4 H41 bmse000939 1 183 1 1 1 H24 H 1 3.487 4 H41 bmse000939 1 184 1 1 1 H24 H 1 3.412 4 H41 bmse000939 1 185 1 1 1 H24 H 1 3.294 4 H41 bmse000939 1 186 1 1 1 H25 H 1 3.867 4 H42 bmse000939 1 187 1 1 1 H25 H 1 3.733 4 H42 bmse000939 1 188 1 1 1 H25 H 1 3.611 4 H42 bmse000939 1 189 1 1 1 H25 H 1 3.487 4 H42 bmse000939 1 190 1 1 1 H25 H 1 3.412 4 H42 bmse000939 1 191 1 1 1 H25 H 1 3.294 4 H42 bmse000939 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 bmse000939 1 1 14 bmse000939 1 1 27 bmse000939 1 1 46 bmse000939 1 1 61 bmse000939 1 1 74 bmse000939 1 1 87 bmse000939 1 1 100 bmse000939 1 2 2 bmse000939 1 2 15 bmse000939 1 2 28 bmse000939 1 2 47 bmse000939 1 2 62 bmse000939 1 2 75 bmse000939 1 2 88 bmse000939 1 2 101 bmse000939 1 3 3 bmse000939 1 3 16 bmse000939 1 3 29 bmse000939 1 3 48 bmse000939 1 3 63 bmse000939 1 3 76 bmse000939 1 3 89 bmse000939 1 3 102 bmse000939 1 4 4 bmse000939 1 4 17 bmse000939 1 4 30 bmse000939 1 4 49 bmse000939 1 4 64 bmse000939 1 4 77 bmse000939 1 4 90 bmse000939 1 4 103 bmse000939 1 5 5 bmse000939 1 5 18 bmse000939 1 5 31 bmse000939 1 5 50 bmse000939 1 5 65 bmse000939 1 5 78 bmse000939 1 5 91 bmse000939 1 5 104 bmse000939 1 6 6 bmse000939 1 6 19 bmse000939 1 6 32 bmse000939 1 6 51 bmse000939 1 6 66 bmse000939 1 6 79 bmse000939 1 6 92 bmse000939 1 6 105 bmse000939 1 7 7 bmse000939 1 7 20 bmse000939 1 7 33 bmse000939 1 7 52 bmse000939 1 7 67 bmse000939 1 7 80 bmse000939 1 7 93 bmse000939 1 7 106 bmse000939 1 8 8 bmse000939 1 8 21 bmse000939 1 8 34 bmse000939 1 8 53 bmse000939 1 8 68 bmse000939 1 8 81 bmse000939 1 8 94 bmse000939 1 8 107 bmse000939 1 9 9 bmse000939 1 9 22 bmse000939 1 9 35 bmse000939 1 9 54 bmse000939 1 9 69 bmse000939 1 9 82 bmse000939 1 9 95 bmse000939 1 9 108 bmse000939 1 10 10 bmse000939 1 10 23 bmse000939 1 10 36 bmse000939 1 10 55 bmse000939 1 10 70 bmse000939 1 10 83 bmse000939 1 10 96 bmse000939 1 10 109 bmse000939 1 11 11 bmse000939 1 11 24 bmse000939 1 11 37 bmse000939 1 11 56 bmse000939 1 11 71 bmse000939 1 11 84 bmse000939 1 11 97 bmse000939 1 11 110 bmse000939 1 12 12 bmse000939 1 12 25 bmse000939 1 12 38 bmse000939 1 12 57 bmse000939 1 12 72 bmse000939 1 12 85 bmse000939 1 12 98 bmse000939 1 12 111 bmse000939 1 13 13 bmse000939 1 13 26 bmse000939 1 13 39 bmse000939 1 13 58 bmse000939 1 13 73 bmse000939 1 13 86 bmse000939 1 13 99 bmse000939 1 13 112 bmse000939 1 14 40 bmse000939 1 14 113 bmse000939 1 15 41 bmse000939 1 15 114 bmse000939 1 16 42 bmse000939 1 16 115 bmse000939 1 17 43 bmse000939 1 17 116 bmse000939 1 18 117 bmse000939 1 18 123 bmse000939 1 18 129 bmse000939 1 18 135 bmse000939 1 18 141 bmse000939 1 18 148 bmse000939 1 18 156 bmse000939 1 18 162 bmse000939 1 18 168 bmse000939 1 18 174 bmse000939 1 18 180 bmse000939 1 18 186 bmse000939 1 19 118 bmse000939 1 19 124 bmse000939 1 19 130 bmse000939 1 19 136 bmse000939 1 19 142 bmse000939 1 19 149 bmse000939 1 19 157 bmse000939 1 19 163 bmse000939 1 19 169 bmse000939 1 19 175 bmse000939 1 19 181 bmse000939 1 19 187 bmse000939 1 20 119 bmse000939 1 20 125 bmse000939 1 20 131 bmse000939 1 20 137 bmse000939 1 20 143 bmse000939 1 20 150 bmse000939 1 20 158 bmse000939 1 20 164 bmse000939 1 20 170 bmse000939 1 20 176 bmse000939 1 20 182 bmse000939 1 20 188 bmse000939 1 21 120 bmse000939 1 21 126 bmse000939 1 21 132 bmse000939 1 21 138 bmse000939 1 21 144 bmse000939 1 21 151 bmse000939 1 21 159 bmse000939 1 21 165 bmse000939 1 21 171 bmse000939 1 21 177 bmse000939 1 21 183 bmse000939 1 21 189 bmse000939 1 22 121 bmse000939 1 22 127 bmse000939 1 22 133 bmse000939 1 22 139 bmse000939 1 22 145 bmse000939 1 22 152 bmse000939 1 22 160 bmse000939 1 22 166 bmse000939 1 22 172 bmse000939 1 22 178 bmse000939 1 22 184 bmse000939 1 22 190 bmse000939 1 23 122 bmse000939 1 23 128 bmse000939 1 23 134 bmse000939 1 23 140 bmse000939 1 23 146 bmse000939 1 23 153 bmse000939 1 23 161 bmse000939 1 23 167 bmse000939 1 23 173 bmse000939 1 23 179 bmse000939 1 23 185 bmse000939 1 23 191 bmse000939 1 stop_ save_