################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18386 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18386 1 2 '3D 1H-15N TOCSY' . . . 18386 1 3 '3D 1H-15N NOESY' . . . 18386 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.Seq_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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 113 113 ILE H H 1 7.797 0.002 . 1 . . . . 113 ILE H . 18386 1 2 . 1 1 113 113 ILE N N 15 118.025 0.020 . 1 . . . . 113 ILE N . 18386 1 3 . 1 1 114 114 ALA H H 1 8.155 0.002 . 1 . . . . 114 ALA H . 18386 1 4 . 1 1 114 114 ALA N N 15 126.659 0.020 . 1 . . . . 114 ALA N . 18386 1 5 . 1 1 115 115 ARG H H 1 8.308 0.002 . 1 . . . . 115 ARG H . 18386 1 6 . 1 1 115 115 ARG N N 15 120.066 0.020 . 1 . . . . 115 ARG N . 18386 1 7 . 1 1 116 116 GLY H H 1 8.715 0.002 . 1 . . . . 116 GLY H . 18386 1 8 . 1 1 116 116 GLY N N 15 108.036 0.020 . 1 . . . . 116 GLY N . 18386 1 9 . 1 1 117 117 PHE H H 1 9.523 0.002 . 1 . . . . 117 PHE H . 18386 1 10 . 1 1 117 117 PHE N N 15 122.559 0.020 . 1 . . . . 117 PHE N . 18386 1 11 . 1 1 118 118 GLU H H 1 8.273 0.002 . 1 . . . . 118 GLU H . 18386 1 12 . 1 1 118 118 GLU N N 15 118.608 0.020 . 1 . . . . 118 GLU N . 18386 1 13 . 1 1 119 119 ARG H H 1 7.222 0.002 . 1 . . . . 119 ARG H . 18386 1 14 . 1 1 119 119 ARG N N 15 115.566 0.020 . 1 . . . . 119 ARG N . 18386 1 15 . 1 1 120 120 GLY H H 1 7.443 0.002 . 1 . . . . 120 GLY H . 18386 1 16 . 1 1 120 120 GLY N N 15 104.223 0.020 . 1 . . . . 120 GLY N . 18386 1 17 . 1 1 121 121 LEU H H 1 7.627 0.002 . 1 . . . . 121 LEU H . 18386 1 18 . 1 1 121 121 LEU N N 15 119.699 0.020 . 1 . . . . 121 LEU N . 18386 1 19 . 1 1 122 122 GLU H H 1 9.062 0.002 . 1 . . . . 122 GLU H . 18386 1 20 . 1 1 122 122 GLU N N 15 122.104 0.020 . 1 . . . . 122 GLU N . 18386 1 21 . 1 1 124 124 GLU H H 1 8.810 0.002 . 1 . . . . 124 GLU H . 18386 1 22 . 1 1 124 124 GLU N N 15 121.118 0.020 . 1 . . . . 124 GLU N . 18386 1 23 . 1 1 125 125 LYS H H 1 7.602 0.002 . 1 . . . . 125 LYS H . 18386 1 24 . 1 1 125 125 LYS N N 15 114.172 0.020 . 1 . . . . 125 LYS N . 18386 1 25 . 1 1 126 126 ILE H H 1 8.093 0.002 . 1 . . . . 126 ILE H . 18386 1 26 . 1 1 126 126 ILE N N 15 124.052 0.020 . 1 . . . . 126 ILE N . 18386 1 27 . 1 1 127 127 ILE H H 1 8.713 0.002 . 1 . . . . 127 ILE H . 18386 1 28 . 1 1 127 127 ILE N N 15 119.918 0.020 . 1 . . . . 127 ILE N . 18386 1 29 . 1 1 128 128 GLY H H 1 7.194 0.002 . 1 . . . . 128 GLY H . 18386 1 30 . 1 1 128 128 GLY N N 15 107.972 0.020 . 1 . . . . 128 GLY N . 18386 1 31 . 1 1 129 129 ALA H H 1 8.605 0.002 . 1 . . . . 129 ALA H . 18386 1 32 . 1 1 129 129 ALA N N 15 122.102 0.020 . 1 . . . . 129 ALA N . 18386 1 33 . 1 1 130 130 THR H H 1 8.796 0.002 . 1 . . . . 130 THR H . 18386 1 34 . 1 1 130 130 THR N N 15 114.421 0.020 . 1 . . . . 130 THR N . 18386 1 35 . 1 1 131 131 ASP H H 1 8.230 0.002 . 1 . . . . 131 ASP H . 18386 1 36 . 1 1 131 131 ASP N N 15 125.100 0.020 . 1 . . . . 131 ASP N . 18386 1 37 . 1 1 132 132 SER H H 1 8.471 0.002 . 1 . . . . 132 SER H . 18386 1 38 . 1 1 132 132 SER N N 15 117.800 0.020 . 1 . . . . 132 SER N . 18386 1 39 . 1 1 134 134 GLY H H 1 8.452 0.002 . 1 . . . . 134 GLY H . 18386 1 40 . 1 1 134 134 GLY N N 15 108.831 0.020 . 1 . . . . 134 GLY N . 18386 1 41 . 1 1 135 135 ASP H H 1 7.693 0.002 . 1 . . . . 135 ASP H . 18386 1 42 . 1 1 135 135 ASP N N 15 120.340 0.020 . 1 . . . . 135 ASP N . 18386 1 43 . 1 1 136 136 LEU H H 1 8.321 0.002 . 1 . . . . 136 LEU H . 18386 1 44 . 1 1 136 136 LEU N N 15 123.371 0.020 . 1 . . . . 136 LEU N . 18386 1 45 . 1 1 137 137 MET H H 1 8.905 0.002 . 1 . . . . 137 MET H . 18386 1 46 . 1 1 137 137 MET N N 15 125.615 0.020 . 1 . . . . 137 MET N . 18386 1 47 . 1 1 138 138 PHE H H 1 8.949 0.002 . 1 . . . . 138 PHE H . 18386 1 48 . 1 1 138 138 PHE N N 15 116.500 0.020 . 1 . . . . 138 PHE N . 18386 1 49 . 1 1 139 139 LEU H H 1 8.297 0.002 . 1 . . . . 139 LEU H . 18386 1 50 . 1 1 139 139 LEU N N 15 123.868 0.020 . 1 . . . . 139 LEU N . 18386 1 51 . 1 1 140 140 MET H H 1 8.843 0.002 . 1 . . . . 140 MET H . 18386 1 52 . 1 1 140 140 MET N N 15 130.086 0.020 . 1 . . . . 140 MET N . 18386 1 53 . 1 1 141 141 LYS H H 1 8.512 0.002 . 1 . . . . 141 LYS H . 18386 1 54 . 1 1 141 141 LYS N N 15 126.113 0.002 . 1 . . . . 141 LYS N . 18386 1 55 . 1 1 142 142 TRP H H 1 8.227 0.002 . 1 . . . . 142 TRP H . 18386 1 56 . 1 1 142 142 TRP HE1 H 1 11.242 0.002 . 1 . . . . 142 TRP HE1 . 18386 1 57 . 1 1 142 142 TRP N N 15 129.770 0.020 . 1 . . . . 142 TRP N . 18386 1 58 . 1 1 142 142 TRP NE1 N 15 131.874 0.020 . 1 . . . . 142 TRP NE1 . 18386 1 59 . 1 1 143 143 LYS H H 1 9.097 0.002 . 1 . . . . 143 LYS H . 18386 1 60 . 1 1 143 143 LYS N N 15 121.992 0.020 . 1 . . . . 143 LYS N . 18386 1 61 . 1 1 144 144 ASP H H 1 9.211 0.002 . 1 . . . . 144 ASP H . 18386 1 62 . 1 1 144 144 ASP N N 15 118.082 0.020 . 1 . . . . 144 ASP N . 18386 1 63 . 1 1 145 145 THR H H 1 7.525 0.002 . 1 . . . . 145 THR H . 18386 1 64 . 1 1 145 145 THR N N 15 111.426 0.020 . 1 . . . . 145 THR N . 18386 1 65 . 1 1 146 146 ASP H H 1 8.603 0.002 . 1 . . . . 146 ASP H . 18386 1 66 . 1 1 146 146 ASP N N 15 124.374 0.020 . 1 . . . . 146 ASP N . 18386 1 67 . 1 1 147 147 GLU H H 1 8.209 0.002 . 1 . . . . 147 GLU H . 18386 1 68 . 1 1 147 147 GLU N N 15 120.308 0.020 . 1 . . . . 147 GLU N . 18386 1 69 . 1 1 148 148 ALA H H 1 8.104 0.002 . 1 . . . . 148 ALA H . 18386 1 70 . 1 1 148 148 ALA N N 15 125.047 0.020 . 1 . . . . 148 ALA N . 18386 1 71 . 1 1 149 149 ASP H H 1 8.222 0.002 . 1 . . . . 149 ASP H . 18386 1 72 . 1 1 149 149 ASP N N 15 117.135 0.020 . 1 . . . . 149 ASP N . 18386 1 73 . 1 1 150 150 LEU H H 1 8.562 0.002 . 1 . . . . 150 LEU H . 18386 1 74 . 1 1 150 150 LEU N N 15 120.998 0.020 . 1 . . . . 150 LEU N . 18386 1 75 . 1 1 151 151 VAL H H 1 9.188 0.002 . 1 . . . . 151 VAL H . 18386 1 76 . 1 1 151 151 VAL N N 15 114.323 0.020 . 1 . . . . 151 VAL N . 18386 1 77 . 1 1 152 152 LEU H H 1 9.448 0.002 . 1 . . . . 152 LEU H . 18386 1 78 . 1 1 152 152 LEU N N 15 123.696 0.020 . 1 . . . . 152 LEU N . 18386 1 79 . 1 1 153 153 ALA H H 1 8.760 0.002 . 1 . . . . 153 ALA H . 18386 1 80 . 1 1 153 153 ALA N N 15 129.510 0.020 . 1 . . . . 153 ALA N . 18386 1 81 . 1 1 154 154 LYS H H 1 8.463 0.002 . 1 . . . . 154 LYS H . 18386 1 82 . 1 1 154 154 LYS N N 15 112.043 0.020 . 1 . . . . 154 LYS N . 18386 1 83 . 1 1 155 155 GLU H H 1 6.913 0.002 . 1 . . . . 155 GLU H . 18386 1 84 . 1 1 155 155 GLU N N 15 116.310 0.020 . 1 . . . . 155 GLU N . 18386 1 85 . 1 1 156 156 ALA H H 1 8.364 0.002 . 1 . . . . 156 ALA H . 18386 1 86 . 1 1 156 156 ALA N N 15 123.408 0.020 . 1 . . . . 156 ALA N . 18386 1 87 . 1 1 157 157 ASN H H 1 9.337 0.009 . 1 . . . . 157 ASN H . 18386 1 88 . 1 1 157 157 ASN HD21 H 1 6.726 0.002 . 1 . . . . 157 ASN HD21 . 18386 1 89 . 1 1 157 157 ASN HD22 H 1 6.979 0.002 . 1 . . . . 157 ASN HD22 . 18386 1 90 . 1 1 157 157 ASN N N 15 114.679 0.020 . 1 . . . . 157 ASN N . 18386 1 91 . 1 1 157 157 ASN ND2 N 15 105.060 0.020 . 1 . . . . 157 ASN ND2 . 18386 1 92 . 1 1 158 158 VAL H H 1 6.639 0.002 . 1 . . . . 158 VAL H . 18386 1 93 . 1 1 158 158 VAL N N 15 109.810 0.020 . 1 . . . . 158 VAL N . 18386 1 94 . 1 1 159 159 LYS H H 1 8.290 0.002 . 1 . . . . 159 LYS H . 18386 1 95 . 1 1 159 159 LYS N N 15 120.301 0.020 . 1 . . . . 159 LYS N . 18386 1 96 . 1 1 160 160 CYS H H 1 9.171 0.002 . 1 . . . . 160 CYS H . 18386 1 97 . 1 1 160 160 CYS N N 15 113.080 0.020 . 1 . . . . 160 CYS N . 18386 1 98 . 1 1 162 162 GLN H H 1 8.942 0.006 . 1 . . . . 162 GLN H . 18386 1 99 . 1 1 162 162 GLN HE21 H 1 7.742 0.002 . 1 . . . . 162 GLN HE21 . 18386 1 100 . 1 1 162 162 GLN HE22 H 1 7.155 0.002 . 1 . . . . 162 GLN HE22 . 18386 1 101 . 1 1 162 162 GLN N N 15 112.747 0.020 . 1 . . . . 162 GLN N . 18386 1 102 . 1 1 162 162 GLN NE2 N 15 112.741 0.020 . 1 . . . . 162 GLN NE2 . 18386 1 103 . 1 1 163 163 ILE H H 1 7.286 0.002 . 1 . . . . 163 ILE H . 18386 1 104 . 1 1 163 163 ILE N N 15 122.265 0.020 . 1 . . . . 163 ILE N . 18386 1 105 . 1 1 164 164 VAL H H 1 7.202 0.002 . 1 . . . . 164 VAL H . 18386 1 106 . 1 1 164 164 VAL N N 15 122.321 0.020 . 1 . . . . 164 VAL N . 18386 1 107 . 1 1 165 165 ILE H H 1 8.666 0.002 . 1 . . . . 165 ILE H . 18386 1 108 . 1 1 165 165 ILE N N 15 118.256 0.020 . 1 . . . . 165 ILE N . 18386 1 109 . 1 1 166 166 ALA H H 1 7.572 0.002 . 1 . . . . 166 ALA H . 18386 1 110 . 1 1 166 166 ALA N N 15 118.947 0.020 . 1 . . . . 166 ALA N . 18386 1 111 . 1 1 167 167 PHE H H 1 7.202 0.002 . 1 . . . . 167 PHE H . 18386 1 112 . 1 1 167 167 PHE N N 15 118.123 0.020 . 1 . . . . 167 PHE N . 18386 1 113 . 1 1 168 168 TYR H H 1 7.678 0.002 . 1 . . . . 168 TYR H . 18386 1 114 . 1 1 168 168 TYR N N 15 119.262 0.020 . 1 . . . . 168 TYR N . 18386 1 115 . 1 1 169 169 GLU H H 1 8.951 0.002 . 1 . . . . 169 GLU H . 18386 1 116 . 1 1 169 169 GLU N N 15 118.156 0.020 . 1 . . . . 169 GLU N . 18386 1 117 . 1 1 170 170 GLU H H 1 7.477 0.002 . 1 . . . . 170 GLU H . 18386 1 118 . 1 1 170 170 GLU N N 15 117.543 0.020 . 1 . . . . 170 GLU N . 18386 1 119 . 1 1 171 171 ARG H H 1 7.432 0.002 . 1 . . . . 171 ARG H . 18386 1 120 . 1 1 171 171 ARG N N 15 116.482 0.020 . 1 . . . . 171 ARG N . 18386 1 121 . 1 1 172 172 LEU H H 1 7.781 0.002 . 1 . . . . 172 LEU H . 18386 1 122 . 1 1 172 172 LEU N N 15 120.083 0.020 . 1 . . . . 172 LEU N . 18386 1 123 . 1 1 173 173 THR H H 1 7.727 0.002 . 1 . . . . 173 THR H . 18386 1 124 . 1 1 173 173 THR N N 15 112.483 0.020 . 1 . . . . 173 THR N . 18386 1 125 . 1 1 174 174 TRP H H 1 8.004 0.002 . 1 . . . . 174 TRP H . 18386 1 126 . 1 1 174 174 TRP HE1 H 1 10.266 0.002 . 1 . . . . 174 TRP HE1 . 18386 1 127 . 1 1 174 174 TRP N N 15 121.343 0.020 . 1 . . . . 174 TRP N . 18386 1 128 . 1 1 174 174 TRP NE1 N 15 129.212 0.020 . 1 . . . . 174 TRP NE1 . 18386 1 129 . 1 1 179 179 GLU H H 1 8.554 0.002 . 1 . . . . 179 GLU H . 18386 1 130 . 1 1 179 179 GLU N N 15 120.887 0.020 . 1 . . . . 179 GLU N . 18386 1 131 . 1 1 180 180 ASP H H 1 8.381 0.002 . 1 . . . . 180 ASP H . 18386 1 132 . 1 1 180 180 ASP N N 15 121.063 0.020 . 1 . . . . 180 ASP N . 18386 1 133 . 1 1 181 181 ALA H H 1 8.199 0.002 . 1 . . . . 181 ALA H . 18386 1 134 . 1 1 181 181 ALA N N 15 124.095 0.020 . 1 . . . . 181 ALA N . 18386 1 135 . 1 1 182 182 GLU H H 1 8.355 0.002 . 1 . . . . 182 GLU H . 18386 1 136 . 1 1 182 182 GLU N N 15 119.130 0.020 . 1 . . . . 182 GLU N . 18386 1 137 . 1 1 183 183 ASN H H 1 8.403 0.002 . 1 . . . . 183 ASN H . 18386 1 138 . 1 1 183 183 ASN N N 15 119.452 0.020 . 1 . . . . 183 ASN N . 18386 1 139 . 1 1 184 184 LYS H H 1 8.279 0.002 . 1 . . . . 184 LYS H . 18386 1 140 . 1 1 184 184 LYS N N 15 122.350 0.020 . 1 . . . . 184 LYS N . 18386 1 141 . 1 1 185 185 GLU H H 1 8.038 0.002 . 1 . . . . 185 GLU H . 18386 1 142 . 1 1 185 185 GLU N N 15 126.863 0.020 . 1 . . . . 185 GLU N . 18386 1 stop_ save_