################################### # 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 26994 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 26994 1 2 '3D HNCO' . . . 26994 1 3 '3D HNCA' . . . 26994 1 4 '3D HNCACB' . . . 26994 1 5 '3D HN(CO)CA' . . . 26994 1 6 '3D HN(CA)CO' . . . 26994 1 7 '3D C(CO)NH' . . . 26994 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 . 1 178 178 GLU H H 1 8.325 0.01 . . . . . . . 178 E HN . 26994 1 2 . 1 . 1 178 178 GLU C C 13 176.282 0.1 . . . . . . . 178 E C . 26994 1 3 . 1 . 1 178 178 GLU CA C 13 56.623 0.1 . . . . . . . 178 E CA . 26994 1 4 . 1 . 1 178 178 GLU CB C 13 30.413 0.1 . . . . . . . 178 E CB . 26994 1 5 . 1 . 1 178 178 GLU N N 15 120.942 0.05 . . . . . . . 178 E N . 26994 1 6 . 1 . 1 179 179 ILE H H 1 8.205 0.01 . . . . . . . 179 I HN . 26994 1 7 . 1 . 1 179 179 ILE C C 13 176.444 0.1 . . . . . . . 179 I C . 26994 1 8 . 1 . 1 179 179 ILE CA C 13 61.084 0.1 . . . . . . . 179 I CA . 26994 1 9 . 1 . 1 179 179 ILE CB C 13 38.74 0.1 . . . . . . . 179 I CB . 26994 1 10 . 1 . 1 179 179 ILE N N 15 122.151 0.05 . . . . . . . 179 I N . 26994 1 11 . 1 . 1 180 180 THR H H 1 8.28 0.01 . . . . . . . 180 T HN . 26994 1 12 . 1 . 1 180 180 THR C C 13 174.08 0.1 . . . . . . . 180 T C . 26994 1 13 . 1 . 1 180 180 THR CA C 13 61.701 0.1 . . . . . . . 180 T CA . 26994 1 14 . 1 . 1 180 180 THR CB C 13 69.809 0.1 . . . . . . . 180 T CB . 26994 1 15 . 1 . 1 180 180 THR N N 15 119.595 0.05 . . . . . . . 180 T N . 26994 1 16 . 1 . 1 182 182 PRO C C 13 176.739 0.1 . . . . . . . 182 P C . 26994 1 17 . 1 . 1 182 182 PRO CA C 13 62.986 0.1 . . . . . . . 182 P CA . 26994 1 18 . 1 . 1 182 182 PRO CB C 13 32.482 0.1 . . . . . . . 182 P CB . 26994 1 19 . 1 . 1 183 183 VAL H H 1 8.241 0.01 . . . . . . . 183 V HN . 26994 1 20 . 1 . 1 183 183 VAL C C 13 176.318 0.1 . . . . . . . 183 V C . 26994 1 21 . 1 . 1 183 183 VAL CA C 13 62.325 0.1 . . . . . . . 183 V CA . 26994 1 22 . 1 . 1 183 183 VAL CB C 13 32.962 0.1 . . . . . . . 183 V CB . 26994 1 23 . 1 . 1 183 183 VAL N N 15 120.61 0.05 . . . . . . . 183 V N . 26994 1 24 . 1 . 1 184 184 THR H H 1 8.069 0.01 . . . . . . . 184 T HN . 26994 1 25 . 1 . 1 184 184 THR C C 13 174.167 0.1 . . . . . . . 184 T C . 26994 1 26 . 1 . 1 184 184 THR CA C 13 61.215 0.1 . . . . . . . 184 T CA . 26994 1 27 . 1 . 1 184 184 THR CB C 13 70.134 0.1 . . . . . . . 184 T CB . 26994 1 28 . 1 . 1 184 184 THR N N 15 117.164 0.05 . . . . . . . 184 T N . 26994 1 29 . 1 . 1 185 185 PHE H H 1 8.233 0.01 . . . . . . . 185 F HN . 26994 1 30 . 1 . 1 185 185 PHE C C 13 174.354 0.1 . . . . . . . 185 F C . 26994 1 31 . 1 . 1 185 185 PHE CA C 13 58.502 0.1 . . . . . . . 185 F CA . 26994 1 32 . 1 . 1 185 185 PHE CB C 13 38.729 0.1 . . . . . . . 185 F CB . 26994 1 33 . 1 . 1 185 185 PHE N N 15 125.721 0.05 . . . . . . . 185 F N . 26994 1 34 . 1 . 1 186 186 GLU C C 13 176.324 0.1 . . . . . . . 186 E C . 26994 1 35 . 1 . 1 186 186 GLU CA C 13 56.607 0.1 . . . . . . . 186 E CA . 26994 1 36 . 1 . 1 187 187 SER H H 1 8.33 0.01 . . . . . . . 187 S HN . 26994 1 37 . 1 . 1 187 187 SER C C 13 174.906 0.1 . . . . . . . 187 S C . 26994 1 38 . 1 . 1 187 187 SER CA C 13 58.444 0.1 . . . . . . . 187 S CA . 26994 1 39 . 1 . 1 187 187 SER CB C 13 63.73 0.1 . . . . . . . 187 S CB . 26994 1 40 . 1 . 1 187 187 SER N N 15 117.236 0.05 . . . . . . . 187 S N . 26994 1 41 . 1 . 1 188 188 ARG H H 1 8.357 0.01 . . . . . . . 188 R HN . 26994 1 42 . 1 . 1 188 188 ARG C C 13 176.199 0.1 . . . . . . . 188 R C . 26994 1 43 . 1 . 1 188 188 ARG CA C 13 56.218 0.1 . . . . . . . 188 R CA . 26994 1 44 . 1 . 1 188 188 ARG CB C 13 30.711 0.1 . . . . . . . 188 R CB . 26994 1 45 . 1 . 1 188 188 ARG N N 15 123.12 0.05 . . . . . . . 188 R N . 26994 1 46 . 1 . 1 189 189 ALA H H 1 8.235 0.01 . . . . . . . 189 A HN . 26994 1 47 . 1 . 1 189 189 ALA C C 13 177.719 0.1 . . . . . . . 189 A C . 26994 1 48 . 1 . 1 189 189 ALA CA C 13 52.803 0.1 . . . . . . . 189 A CA . 26994 1 49 . 1 . 1 189 189 ALA CB C 13 19.229 0.1 . . . . . . . 189 A CB . 26994 1 50 . 1 . 1 189 189 ALA N N 15 124.622 0.05 . . . . . . . 189 A N . 26994 1 51 . 1 . 1 190 190 GLN H H 1 8.289 0.01 . . . . . . . 190 Q HN . 26994 1 52 . 1 . 1 190 190 GLN C C 13 176.047 0.1 . . . . . . . 190 Q C . 26994 1 53 . 1 . 1 190 190 GLN CA C 13 55.794 0.1 . . . . . . . 190 Q CA . 26994 1 54 . 1 . 1 190 190 GLN CB C 13 29.336 0.1 . . . . . . . 190 Q CB . 26994 1 55 . 1 . 1 190 190 GLN N N 15 119.287 0.05 . . . . . . . 190 Q N . 26994 1 56 . 1 . 1 191 191 LEU H H 1 8.26 0.01 . . . . . . . 191 L HN . 26994 1 57 . 1 . 1 191 191 LEU C C 13 177.852 0.1 . . . . . . . 191 L C . 26994 1 58 . 1 . 1 191 191 LEU CA C 13 55.437 0.1 . . . . . . . 191 L CA . 26994 1 59 . 1 . 1 191 191 LEU CB C 13 42.397 0.1 . . . . . . . 191 L CB . 26994 1 60 . 1 . 1 191 191 LEU N N 15 123.465 0.05 . . . . . . . 191 L N . 26994 1 61 . 1 . 1 192 192 GLY H H 1 8.423 0.01 . . . . . . . 192 G HN . 26994 1 62 . 1 . 1 192 192 GLY C C 13 174.306 0.1 . . . . . . . 192 G C . 26994 1 63 . 1 . 1 192 192 GLY CA C 13 45.174 0.1 . . . . . . . 192 G CA . 26994 1 64 . 1 . 1 192 192 GLY N N 15 109.64 0.05 . . . . . . . 192 G N . 26994 1 65 . 1 . 1 193 193 GLY H H 1 8.168 0.01 . . . . . . . 193 G HN . 26994 1 66 . 1 . 1 193 193 GLY C C 13 174.26 0.1 . . . . . . . 193 G C . 26994 1 67 . 1 . 1 193 193 GLY CA C 13 44.646 0.1 . . . . . . . 193 G CA . 26994 1 68 . 1 . 1 193 193 GLY N N 15 108.845 0.05 . . . . . . . 193 G N . 26994 1 69 . 1 . 1 194 194 PRO C C 13 177.55 0.1 . . . . . . . 194 P C . 26994 1 70 . 1 . 1 194 194 PRO CA C 13 63.554 0.1 . . . . . . . 194 P CA . 26994 1 71 . 1 . 1 194 194 PRO CB C 13 32.167 0.1 . . . . . . . 194 P CB . 26994 1 72 . 1 . 1 194 194 PRO CG C 13 27.291 0.1 . . . . . . . 194 P CG . 26994 1 73 . 1 . 1 194 194 PRO CD C 13 49.841 0.1 . . . . . . . 194 P CD . 26994 1 74 . 1 . 1 195 195 GLU H H 1 8.616 0.01 . . . . . . . 195 E HN . 26994 1 75 . 1 . 1 195 195 GLU C C 13 176.531 0.1 . . . . . . . 195 E C . 26994 1 76 . 1 . 1 195 195 GLU CA C 13 56.782 0.1 . . . . . . . 195 E CA . 26994 1 77 . 1 . 1 195 195 GLU CB C 13 29.978 0.1 . . . . . . . 195 E CB . 26994 1 78 . 1 . 1 195 195 GLU N N 15 120.55 0.05 . . . . . . . 195 E N . 26994 1 79 . 1 . 1 196 196 ALA H H 1 8.161 0.01 . . . . . . . 196 A HN . 26994 1 80 . 1 . 1 196 196 ALA C C 13 177.545 0.1 . . . . . . . 196 A C . 26994 1 81 . 1 . 1 196 196 ALA CA C 13 52.514 0.1 . . . . . . . 196 A CA . 26994 1 82 . 1 . 1 196 196 ALA CB C 13 19.226 0.1 . . . . . . . 196 A CB . 26994 1 83 . 1 . 1 196 196 ALA N N 15 124.902 0.05 . . . . . . . 196 A N . 26994 1 84 . 1 . 1 197 197 ALA H H 1 8.172 0.01 . . . . . . . 197 A HN . 26994 1 85 . 1 . 1 197 197 ALA C C 13 177.802 0.1 . . . . . . . 197 A C . 26994 1 86 . 1 . 1 197 197 ALA CA C 13 52.476 0.1 . . . . . . . 197 A CA . 26994 1 87 . 1 . 1 197 197 ALA CB C 13 19.226 0.1 . . . . . . . 197 A CB . 26994 1 88 . 1 . 1 197 197 ALA N N 15 123.134 0.05 . . . . . . . 197 A N . 26994 1 89 . 1 . 1 198 198 LYS H H 1 8.267 0.01 . . . . . . . 198 K HN . 26994 1 90 . 1 . 1 198 198 LYS C C 13 176.84 0.1 . . . . . . . 198 K C . 26994 1 91 . 1 . 1 198 198 LYS CA C 13 56.219 0.1 . . . . . . . 198 K CA . 26994 1 92 . 1 . 1 198 198 LYS CB C 13 33.118 0.1 . . . . . . . 198 K CB . 26994 1 93 . 1 . 1 198 198 LYS N N 15 120.884 0.05 . . . . . . . 198 K N . 26994 1 94 . 1 . 1 199 199 SER H H 1 8.372 0.01 . . . . . . . 199 S HN . 26994 1 95 . 1 . 1 199 199 SER C C 13 174.341 0.1 . . . . . . . 199 S C . 26994 1 96 . 1 . 1 199 199 SER CA C 13 58.356 0.1 . . . . . . . 199 S CA . 26994 1 97 . 1 . 1 199 199 SER CB C 13 63.912 0.1 . . . . . . . 199 S CB . 26994 1 98 . 1 . 1 199 199 SER N N 15 117.256 0.05 . . . . . . . 199 S N . 26994 1 99 . 1 . 1 200 200 ASP H H 1 8.415 0.01 . . . . . . . 200 D HN . 26994 1 100 . 1 . 1 200 200 ASP C C 13 176.581 0.1 . . . . . . . 200 D C . 26994 1 101 . 1 . 1 200 200 ASP CA C 13 54.381 0.1 . . . . . . . 200 D CA . 26994 1 102 . 1 . 1 200 200 ASP CB C 13 41.139 0.1 . . . . . . . 200 D CB . 26994 1 103 . 1 . 1 200 200 ASP N N 15 122.346 0.05 . . . . . . . 200 D N . 26994 1 104 . 1 . 1 201 201 GLU H H 1 8.449 0.01 . . . . . . . 201 E HN . 26994 1 105 . 1 . 1 201 201 GLU C C 13 176.995 0.1 . . . . . . . 201 E C . 26994 1 106 . 1 . 1 201 201 GLU CA C 13 57.037 0.1 . . . . . . . 201 E CA . 26994 1 107 . 1 . 1 201 201 GLU CB C 13 30.163 0.1 . . . . . . . 201 E CB . 26994 1 108 . 1 . 1 201 201 GLU N N 15 121.565 0.05 . . . . . . . 201 E N . 26994 1 109 . 1 . 1 202 202 THR H H 1 8.225 0.01 . . . . . . . 202 T HN . 26994 1 110 . 1 . 1 202 202 THR C C 13 174.422 0.1 . . . . . . . 202 T C . 26994 1 111 . 1 . 1 202 202 THR CA C 13 62.283 0.1 . . . . . . . 202 T CA . 26994 1 112 . 1 . 1 202 202 THR CB C 13 69.684 0.1 . . . . . . . 202 T CB . 26994 1 113 . 1 . 1 202 202 THR N N 15 114.642 0.05 . . . . . . . 202 T N . 26994 1 114 . 1 . 1 203 203 ALA H H 1 8.133 0.01 . . . . . . . 203 A HN . 26994 1 115 . 1 . 1 203 203 ALA C C 13 177.237 0.1 . . . . . . . 203 A C . 26994 1 116 . 1 . 1 203 203 ALA CA C 13 52.413 0.1 . . . . . . . 203 A CA . 26994 1 117 . 1 . 1 203 203 ALA CB C 13 19.371 0.1 . . . . . . . 203 A CB . 26994 1 118 . 1 . 1 203 203 ALA N N 15 126.429 0.05 . . . . . . . 203 A N . 26994 1 119 . 1 . 1 204 204 ALA H H 1 8.207 0.01 . . . . . . . 204 A HN . 26994 1 120 . 1 . 1 204 204 ALA C C 13 176.764 0.1 . . . . . . . 204 A C . 26994 1 121 . 1 . 1 204 204 ALA CA C 13 52.494 0.1 . . . . . . . 204 A CA . 26994 1 122 . 1 . 1 204 204 ALA CB C 13 19.201 0.1 . . . . . . . 204 A CB . 26994 1 123 . 1 . 1 204 204 ALA N N 15 124.169 0.05 . . . . . . . 204 A N . 26994 1 124 . 1 . 1 205 205 LYS H H 1 7.886 0.01 . . . . . . . 205 K HN . 26994 1 125 . 1 . 1 205 205 LYS C C 13 181.423 0.1 . . . . . . . 205 K C . 26994 1 126 . 1 . 1 205 205 LYS CA C 13 57.586 0.1 . . . . . . . 205 K CA . 26994 1 127 . 1 . 1 205 205 LYS CB C 13 33.822 0.1 . . . . . . . 205 K CB . 26994 1 128 . 1 . 1 205 205 LYS N N 15 126.015 0.05 . . . . . . . 205 K N . 26994 1 129 . 3 . 1 190 190 GLN H H 1 8.367 0.01 . . . . . . . 190 Q HN . 26994 1 130 . 3 . 1 190 190 GLN C C 13 176.118 0.1 . . . . . . . 190 Q C . 26994 1 131 . 3 . 1 190 190 GLN CA C 13 55.695 0.1 . . . . . . . 190 Q CA . 26994 1 132 . 3 . 1 190 190 GLN CB C 13 29.28 0.1 . . . . . . . 190 Q CB . 26994 1 133 . 3 . 1 190 190 GLN N N 15 119.539 0.05 . . . . . . . 190 Q N . 26994 1 134 . 3 . 1 192 192 GLY H H 1 8.38 0.01 . . . . . . . 192 G HN . 26994 1 135 . 3 . 1 192 192 GLY C C 13 174.374 0.1 . . . . . . . 192 G C . 26994 1 136 . 3 . 1 192 192 GLY CA C 13 45.210 0.1 . . . . . . . 192 G CA . 26994 1 137 . 3 . 1 192 192 GLY N N 15 109.64 0.05 . . . . . . . 192 G N . 26994 1 138 . 3 . 1 193 193 GLY H H 1 8.168 0.01 . . . . . . . 193 G HN . 26994 1 139 . 3 . 1 193 193 GLY C C 13 174.26 0.1 . . . . . . . 193 G C . 26994 1 140 . 3 . 1 193 193 GLY CA C 13 44.646 0.1 . . . . . . . 193 G CA . 26994 1 141 . 3 . 1 193 193 GLY N N 15 108.845 0.05 . . . . . . . 193 G N . 26994 1 142 . 3 . 1 194 194 PRO C C 13 176.653 0.1 . . . . . . . 194 P C . 26994 1 143 . 3 . 1 194 194 PRO CA C 13 62.602 0.1 . . . . . . . 194 P CA . 26994 1 144 . 3 . 1 194 194 PRO CB C 13 34.731 0.1 . . . . . . . 194 P CB . 26994 1 145 . 3 . 1 195 195 GLU H H 1 8.711 0.01 . . . . . . . 195 E HN . 26994 1 146 . 3 . 1 195 195 GLU C C 13 176.151 0.1 . . . . . . . 195 E C . 26994 1 147 . 3 . 1 195 195 GLU CA C 13 56.73 0.1 . . . . . . . 195 E CA . 26994 1 148 . 3 . 1 195 195 GLU CB C 13 30.24 0.1 . . . . . . . 195 E CB . 26994 1 149 . 3 . 1 195 195 GLU N N 15 122.173 0.05 . . . . . . . 195 E N . 26994 1 150 . 3 . 1 196 196 ALA H H 1 8.466 0.01 . . . . . . . 196 A HN . 26994 1 151 . 3 . 1 196 196 ALA C C 13 177.36 0.1 . . . . . . . 196 A C . 26994 1 152 . 3 . 1 196 196 ALA CA C 13 52.415 0.1 . . . . . . . 196 A CA . 26994 1 153 . 3 . 1 196 196 ALA CB C 13 19.358 0.1 . . . . . . . 196 A CB . 26994 1 154 . 3 . 1 196 196 ALA N N 15 125.774 0.05 . . . . . . . 196 A N . 26994 1 155 . 3 . 1 197 197 ALA H H 1 8.322 0.01 . . . . . . . 197 A HN . 26994 1 156 . 3 . 1 197 197 ALA C C 13 177.769 0.1 . . . . . . . 197 A C . 26994 1 157 . 3 . 1 197 197 ALA CA C 13 52.415 0.1 . . . . . . . 197 A CA . 26994 1 158 . 3 . 1 197 197 ALA CB C 13 19.358 0.1 . . . . . . . 197 A CB . 26994 1 159 . 3 . 1 197 197 ALA N N 15 123.75 0.05 . . . . . . . 197 A N . 26994 1 160 . 3 . 1 198 198 LYS H H 1 8.366 0.01 . . . . . . . 198 K HN . 26994 1 161 . 3 . 1 198 198 LYS C C 13 176.81 0.1 . . . . . . . 198 K C . 26994 1 162 . 3 . 1 198 198 LYS CA C 13 56.135 0.1 . . . . . . . 198 K CA . 26994 1 163 . 3 . 1 198 198 LYS CB C 13 33.216 0.1 . . . . . . . 198 K CB . 26994 1 164 . 3 . 1 198 198 LYS N N 15 121.262 0.05 . . . . . . . 198 K N . 26994 1 stop_ save_