data_27494 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, 15N chemical shifts of deubiquitinase A ; _BMRB_accession_number 27494 _BMRB_flat_file_name bmr27494.str _Entry_type original _Submission_date 2018-05-29 _Accession_date 2018-05-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kabra Ashish . . 2 Benson Catherine . . 3 Li Ying . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 114 "13C chemical shifts" 359 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-02-28 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27495 'deubiquitinase A phosphorylated at Ser177' stop_ _Original_release_date 2018-05-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Modulation of conformational equilibrium by phosphorylation underlies the activation of deubiquitinase A ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32071088 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kabra Ashish . . 2 Rumpa Efsita . . 3 Li Ying . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume . _Journal_issue . _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Deubiquitinase A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Deubiquitinase A' $Deubiquitinase_A stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Deubiquitinase_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Deubiquitinase_A _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 168 _Mol_residue_sequence ; GAGYNSEDEYEAAAARIEAM DPATVEQQEHWFEKALRDKK GFIIKQMKEDGACLFRAVAD QVYGDQDMHEVVRKHCMDYL MKNADYFSNYVTEDFTTYIN RKRKNNCHGNHIEMQAMAEM YNRPVEVYQYSTEPINTFHG IHQNEDEPIRVSYHRNIHYN SVVNPNKA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 172 GLY 2 173 ALA 3 174 GLY 4 175 TYR 5 176 ASN 6 177 SER 7 178 GLU 8 179 ASP 9 180 GLU 10 181 TYR 11 182 GLU 12 183 ALA 13 184 ALA 14 185 ALA 15 186 ALA 16 187 ARG 17 188 ILE 18 189 GLU 19 190 ALA 20 191 MET 21 192 ASP 22 193 PRO 23 194 ALA 24 195 THR 25 196 VAL 26 197 GLU 27 198 GLN 28 199 GLN 29 200 GLU 30 201 HIS 31 202 TRP 32 203 PHE 33 204 GLU 34 205 LYS 35 206 ALA 36 207 LEU 37 208 ARG 38 209 ASP 39 210 LYS 40 211 LYS 41 212 GLY 42 213 PHE 43 214 ILE 44 215 ILE 45 216 LYS 46 217 GLN 47 218 MET 48 219 LYS 49 220 GLU 50 221 ASP 51 222 GLY 52 223 ALA 53 224 CYS 54 225 LEU 55 226 PHE 56 227 ARG 57 228 ALA 58 229 VAL 59 230 ALA 60 231 ASP 61 232 GLN 62 233 VAL 63 234 TYR 64 235 GLY 65 236 ASP 66 237 GLN 67 238 ASP 68 239 MET 69 240 HIS 70 241 GLU 71 242 VAL 72 243 VAL 73 244 ARG 74 245 LYS 75 246 HIS 76 247 CYS 77 248 MET 78 249 ASP 79 250 TYR 80 251 LEU 81 252 MET 82 253 LYS 83 254 ASN 84 255 ALA 85 256 ASP 86 257 TYR 87 258 PHE 88 259 SER 89 260 ASN 90 261 TYR 91 262 VAL 92 263 THR 93 264 GLU 94 265 ASP 95 266 PHE 96 267 THR 97 268 THR 98 269 TYR 99 270 ILE 100 271 ASN 101 272 ARG 102 273 LYS 103 274 ARG 104 275 LYS 105 276 ASN 106 277 ASN 107 278 CYS 108 279 HIS 109 280 GLY 110 281 ASN 111 282 HIS 112 283 ILE 113 284 GLU 114 285 MET 115 286 GLN 116 287 ALA 117 288 MET 118 289 ALA 119 290 GLU 120 291 MET 121 292 TYR 122 293 ASN 123 294 ARG 124 295 PRO 125 296 VAL 126 297 GLU 127 298 VAL 128 299 TYR 129 300 GLN 130 301 TYR 131 302 SER 132 303 THR 133 309 GLU 134 310 PRO 135 311 ILE 136 312 ASN 137 313 THR 138 314 PHE 139 315 HIS 140 316 GLY 141 317 ILE 142 318 HIS 143 319 GLN 144 320 ASN 145 321 GLU 146 322 ASP 147 323 GLU 148 324 PRO 149 325 ILE 150 326 ARG 151 327 VAL 152 328 SER 153 329 TYR 154 330 HIS 155 331 ARG 156 332 ASN 157 333 ILE 158 334 HIS 159 335 TYR 160 336 ASN 161 337 SER 162 338 VAL 163 339 VAL 164 340 ASN 165 341 PRO 166 342 ASN 167 343 LYS 168 344 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Deubiquitinase_A Human 9606 Eukaryota Metazoa Homo sapiens otud5 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Deubiquitinase_A 'recombinant technology' . Escherichia coli . pET28-MHL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Deubiquitinase_A 0.5 mM '[U-13C; U-15N; U-2H]' 'sodium phosphate' 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 7.0 . pH pressure 1 . atm temperature 296 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HN(COCA)CB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Deubiquitinase A' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 173 2 ALA C C 177.929 0.00 1 2 173 2 ALA CA C 52.183 0.00 1 3 173 2 ALA CB C 18.508 0.00 1 4 174 3 GLY H H 8.406 0.01 1 5 174 3 GLY C C 173.700 0.00 1 6 174 3 GLY CA C 44.668 0.03 1 7 174 3 GLY N N 108.361 0.04 1 8 175 4 TYR H H 8.042 0.01 1 9 175 4 TYR C C 175.496 0.00 1 10 175 4 TYR CA C 57.469 0.06 1 11 175 4 TYR CB C 38.270 0.00 1 12 175 4 TYR N N 119.826 0.02 1 13 176 5 ASN H H 8.522 0.00 1 14 176 5 ASN C C 175.008 0.00 1 15 176 5 ASN CA C 52.725 0.03 1 16 176 5 ASN CB C 38.655 0.11 1 17 176 5 ASN N N 121.156 0.04 1 18 177 6 SER H H 8.259 0.01 1 19 177 6 SER C C 174.951 0.00 1 20 177 6 SER CA C 58.559 0.03 1 21 177 6 SER CB C 63.518 0.00 1 22 177 6 SER N N 116.279 0.05 1 23 178 7 GLU H H 8.570 0.01 1 24 178 7 GLU C C 176.768 0.03 1 25 178 7 GLU CA C 57.023 0.03 1 26 178 7 GLU CB C 29.147 0.06 1 27 178 7 GLU N N 122.012 0.06 1 28 179 8 ASP H H 8.192 0.01 1 29 179 8 ASP C C 176.937 0.04 1 30 179 8 ASP CA C 54.674 0.06 1 31 179 8 ASP CB C 40.805 0.08 1 32 179 8 ASP N N 119.934 0.07 1 33 180 9 GLU H H 8.193 0.01 1 34 180 9 GLU C C 177.195 0.00 1 35 180 9 GLU CA C 57.069 0.03 1 36 180 9 GLU CB C 29.313 0.01 1 37 180 9 GLU N N 120.821 0.07 1 38 181 10 TYR H H 8.082 0.00 1 39 181 10 TYR C C 176.776 0.08 1 40 181 10 TYR CA C 58.881 0.04 1 41 181 10 TYR CB C 37.828 0.06 1 42 181 10 TYR N N 120.668 0.02 1 43 182 11 GLU H H 8.256 0.01 1 44 182 11 GLU C C 177.219 0.10 1 45 182 11 GLU CA C 57.202 0.10 1 46 182 11 GLU CB C 29.269 0.22 1 47 182 11 GLU N N 121.788 0.06 1 48 183 12 ALA H H 8.128 0.00 1 49 183 12 ALA C C 178.678 0.03 1 50 183 12 ALA CA C 53.072 0.04 1 51 183 12 ALA CB C 18.144 0.00 1 52 183 12 ALA N N 123.755 0.06 1 53 184 13 ALA H H 7.991 0.00 1 54 184 13 ALA C C 178.773 0.00 1 55 184 13 ALA CA C 53.103 0.00 1 56 184 13 ALA CB C 17.901 0.00 1 57 184 13 ALA N N 121.540 0.00 1 58 185 14 ALA H H 7.997 0.01 1 59 185 14 ALA C C 178.314 0.03 1 60 185 14 ALA CA C 52.997 0.09 1 61 185 14 ALA CB C 17.990 0.16 1 62 185 14 ALA N N 121.590 0.05 1 63 186 15 ALA H H 7.918 0.00 1 64 186 15 ALA C C 178.443 0.00 1 65 186 15 ALA CA C 52.728 0.08 1 66 186 15 ALA CB C 18.121 0.14 1 67 186 15 ALA N N 121.186 0.04 1 68 187 16 ARG H H 7.924 0.01 1 69 187 16 ARG C C 176.949 0.00 1 70 187 16 ARG CA C 56.265 0.06 1 71 187 16 ARG CB C 29.719 0.06 1 72 187 16 ARG N N 119.280 0.02 1 73 188 17 ILE H H 7.962 0.01 1 74 188 17 ILE C C 176.853 0.08 1 75 188 17 ILE CA C 61.325 0.06 1 76 188 17 ILE CB C 37.702 0.00 1 77 188 17 ILE N N 121.599 0.05 1 78 189 18 GLU H H 8.369 0.01 1 79 189 18 GLU C C 176.269 0.00 1 80 189 18 GLU CA C 56.476 0.13 1 81 189 18 GLU CB C 29.018 0.00 1 82 189 18 GLU N N 123.511 0.15 1 83 190 19 ALA H H 8.001 0.01 1 84 190 19 ALA C C 177.481 0.00 1 85 190 19 ALA CA C 51.895 0.00 1 86 190 19 ALA CB C 18.328 0.00 1 87 190 19 ALA N N 123.287 0.06 1 88 191 20 MET H H 8.003 0.01 1 89 191 20 MET C C 175.552 0.00 1 90 191 20 MET CA C 55.118 0.06 1 91 191 20 MET CB C 33.211 0.07 1 92 191 20 MET N N 119.221 0.04 1 93 192 21 ASP H H 8.342 0.01 1 94 192 21 ASP C C 174.822 0.00 1 95 192 21 ASP CA C 51.968 0.00 1 96 192 21 ASP CB C 40.599 0.00 1 97 192 21 ASP N N 123.308 0.06 1 98 193 22 PRO C C 178.319 0.04 1 99 193 22 PRO CA C 64.610 0.08 1 100 193 22 PRO CB C 31.312 0.02 1 101 194 23 ALA H H 8.394 0.01 1 102 194 23 ALA C C 179.933 0.08 1 103 194 23 ALA CA C 53.915 0.04 1 104 194 23 ALA CB C 17.736 0.16 1 105 194 23 ALA N N 120.849 0.06 1 106 195 24 THR H H 7.884 0.01 1 107 195 24 THR C C 176.344 0.00 1 108 195 24 THR CA C 64.030 0.11 1 109 195 24 THR CB C 68.663 0.31 1 110 195 24 THR N N 114.604 0.08 1 111 196 25 VAL H H 7.972 0.01 1 112 196 25 VAL C C 177.872 0.00 1 113 196 25 VAL CA C 65.549 0.00 1 114 196 25 VAL CB C 31.081 0.00 1 115 196 25 VAL N N 122.202 0.01 1 116 197 26 GLU H H 8.160 0.00 1 117 197 26 GLU C C 178.836 0.07 1 118 197 26 GLU CA C 59.113 0.04 1 119 197 26 GLU CB C 28.899 0.13 1 120 197 26 GLU N N 119.420 0.10 1 121 198 27 GLN H H 7.871 0.00 1 122 198 27 GLN C C 178.697 0.05 1 123 198 27 GLN CA C 58.454 0.06 1 124 198 27 GLN CB C 27.634 0.10 1 125 198 27 GLN N N 118.139 0.02 1 126 199 28 GLN H H 8.169 0.00 1 127 199 28 GLN C C 178.998 0.12 1 128 199 28 GLN CA C 58.633 0.08 1 129 199 28 GLN CB C 27.741 0.09 1 130 199 28 GLN N N 120.088 0.04 1 131 200 29 GLU H H 8.547 0.01 1 132 200 29 GLU C C 179.956 0.00 1 133 200 29 GLU CA C 58.762 0.06 1 134 200 29 GLU CB C 27.880 0.08 1 135 200 29 GLU N N 118.550 0.05 1 136 201 30 HIS H H 8.179 0.00 1 137 201 30 HIS C C 178.100 0.07 1 138 201 30 HIS CA C 58.438 0.04 1 139 201 30 HIS CB C 29.015 0.00 1 140 201 30 HIS N N 118.613 0.03 1 141 202 31 TRP H H 8.667 0.00 1 142 202 31 TRP HE1 H 10.226 0.00 1 143 202 31 TRP C C 178.002 0.01 1 144 202 31 TRP CA C 60.710 0.02 1 145 202 31 TRP CB C 29.081 0.00 1 146 202 31 TRP N N 120.418 0.02 1 147 202 31 TRP NE1 N 129.767 0.00 1 148 203 32 PHE H H 8.525 0.00 1 149 203 32 PHE C C 175.812 0.00 1 150 203 32 PHE CA C 58.271 0.04 1 151 203 32 PHE CB C 38.931 0.00 1 152 203 32 PHE N N 119.461 0.03 1 153 204 33 GLU H H 8.012 0.00 1 154 204 33 GLU C C 179.495 0.04 1 155 204 33 GLU CA C 59.478 0.04 1 156 204 33 GLU CB C 28.850 0.00 1 157 204 33 GLU N N 117.310 0.02 1 158 205 34 LYS H H 7.589 0.00 1 159 205 34 LYS C C 177.236 0.06 1 160 205 34 LYS CA C 58.963 0.14 1 161 205 34 LYS CB C 31.616 0.03 1 162 205 34 LYS N N 119.438 0.03 1 163 206 35 ALA H H 8.308 0.00 1 164 206 35 ALA C C 180.485 0.00 1 165 206 35 ALA CA C 54.493 0.01 1 166 206 35 ALA CB C 16.571 0.00 1 167 206 35 ALA N N 121.933 0.02 1 168 207 36 LEU H H 8.305 0.00 1 169 207 36 LEU C C 179.671 0.05 1 170 207 36 LEU CA C 57.368 0.06 1 171 207 36 LEU CB C 40.885 0.08 1 172 207 36 LEU N N 117.361 0.05 1 173 208 37 ARG H H 7.395 0.00 1 174 208 37 ARG C C 179.339 0.04 1 175 208 37 ARG CA C 58.956 0.04 1 176 208 37 ARG CB C 29.258 0.02 1 177 208 37 ARG N N 120.424 0.02 1 178 209 38 ASP H H 8.749 0.00 1 179 209 38 ASP C C 178.113 0.01 1 180 209 38 ASP CA C 56.893 0.04 1 181 209 38 ASP CB C 40.058 0.05 1 182 209 38 ASP N N 119.699 0.05 1 183 210 39 LYS H H 8.367 0.00 1 184 210 39 LYS C C 177.930 0.03 1 185 210 39 LYS CA C 57.056 0.05 1 186 210 39 LYS CB C 32.374 0.01 1 187 210 39 LYS N N 114.780 0.04 1 188 211 40 LYS H H 7.290 0.01 1 189 211 40 LYS C C 176.199 0.00 1 190 211 40 LYS CA C 53.395 0.09 1 191 211 40 LYS CB C 32.537 0.07 1 192 211 40 LYS N N 112.882 0.04 1 193 212 41 GLY H H 7.670 0.00 1 194 212 41 GLY C C 173.797 0.03 1 195 212 41 GLY CA C 45.234 0.04 1 196 212 41 GLY N N 108.055 0.05 1 197 213 42 PHE H H 6.251 0.00 1 198 213 42 PHE C C 174.956 0.01 1 199 213 42 PHE CA C 52.654 0.06 1 200 213 42 PHE CB C 38.801 0.07 1 201 213 42 PHE N N 116.107 0.03 1 202 214 43 ILE H H 8.768 0.00 1 203 214 43 ILE C C 174.192 0.02 1 204 214 43 ILE CA C 58.373 0.01 1 205 214 43 ILE CB C 40.675 0.18 1 206 214 43 ILE N N 115.335 0.05 1 207 215 44 ILE H H 8.390 0.00 1 208 215 44 ILE C C 174.838 0.81 1 209 215 44 ILE CA C 59.891 0.05 1 210 215 44 ILE CB C 37.103 0.03 1 211 215 44 ILE N N 122.585 0.03 1 212 216 45 LYS H H 9.615 0.00 1 213 216 45 LYS C C 175.617 0.05 1 214 216 45 LYS CA C 54.672 0.01 1 215 216 45 LYS CB C 33.512 0.10 1 216 216 45 LYS N N 132.031 0.05 1 217 217 46 GLN H H 8.576 0.01 1 218 217 46 GLN C C 176.480 0.00 1 219 217 46 GLN CA C 55.715 0.19 1 220 217 46 GLN CB C 27.194 0.12 1 221 217 46 GLN N N 125.529 0.08 1 222 218 47 MET H H 9.137 0.00 1 223 218 47 MET C C 176.540 0.00 1 224 218 47 MET CA C 52.200 0.05 1 225 218 47 MET CB C 36.833 0.12 1 226 218 47 MET N N 126.511 0.04 1 227 219 48 LYS H H 8.504 0.00 1 228 219 48 LYS C C 176.387 0.01 1 229 219 48 LYS CA C 57.614 0.02 1 230 219 48 LYS CB C 31.279 0.08 1 231 219 48 LYS N N 122.947 0.02 1 232 220 49 GLU H H 8.205 0.00 1 233 220 49 GLU C C 175.769 0.03 1 234 220 49 GLU CA C 54.656 0.08 1 235 220 49 GLU CB C 26.898 0.06 1 236 220 49 GLU N N 123.099 0.04 1 237 221 50 ASP H H 8.155 0.00 1 238 221 50 ASP C C 178.003 0.00 1 239 221 50 ASP CA C 51.599 0.04 1 240 221 50 ASP CB C 41.972 0.00 1 241 221 50 ASP N N 123.398 0.02 1 242 225 54 LEU C C 176.730 0.00 1 243 225 54 LEU CA C 58.377 0.05 1 244 225 54 LEU CB C 39.391 0.00 1 245 226 55 PHE H H 6.572 0.00 1 246 226 55 PHE C C 178.022 0.03 1 247 226 55 PHE CA C 60.534 0.07 1 248 226 55 PHE CB C 38.398 0.00 1 249 226 55 PHE N N 115.929 0.07 1 250 227 56 ARG H H 8.820 0.00 1 251 227 56 ARG C C 176.602 0.00 1 252 227 56 ARG CA C 59.490 0.20 1 253 227 56 ARG CB C 29.496 0.00 1 254 227 56 ARG N N 120.687 0.07 1 255 228 57 ALA H H 8.125 0.01 1 256 228 57 ALA C C 179.390 0.00 1 257 228 57 ALA CA C 55.011 0.04 1 258 228 57 ALA CB C 17.749 0.00 1 259 228 57 ALA N N 121.492 0.03 1 260 229 58 VAL H H 7.995 0.01 1 261 229 58 VAL C C 177.671 0.00 1 262 229 58 VAL CA C 67.032 0.00 1 263 229 58 VAL CB C 30.709 0.00 1 264 229 58 VAL N N 115.620 0.04 1 265 230 59 ALA H H 8.807 0.01 1 266 230 59 ALA C C 180.659 0.00 1 267 230 59 ALA CA C 55.688 0.08 1 268 230 59 ALA CB C 18.002 0.00 1 269 230 59 ALA N N 122.466 0.03 1 270 231 60 ASP H H 8.925 0.00 1 271 231 60 ASP C C 174.542 0.00 1 272 231 60 ASP CA C 58.660 0.03 1 273 231 60 ASP CB C 43.270 0.00 1 274 231 60 ASP N N 119.756 0.03 1 275 232 61 GLN C C 177.717 0.00 1 276 233 62 VAL H H 8.778 0.01 1 277 233 62 VAL C C 176.727 0.00 1 278 233 62 VAL CA C 64.578 0.03 1 279 233 62 VAL CB C 32.105 0.00 1 280 233 62 VAL N N 117.963 0.04 1 281 234 63 TYR H H 8.245 0.01 1 282 234 63 TYR C C 176.495 0.00 1 283 234 63 TYR CA C 57.641 0.00 1 284 234 63 TYR CB C 39.874 0.00 1 285 234 63 TYR N N 115.302 0.05 1 286 235 64 GLY H H 7.373 0.01 1 287 235 64 GLY C C 173.889 0.01 1 288 235 64 GLY CA C 45.727 0.03 1 289 235 64 GLY N N 108.976 0.04 1 290 236 65 ASP H H 6.688 0.01 1 291 236 65 ASP C C 176.120 0.00 1 292 236 65 ASP CA C 52.954 0.05 1 293 236 65 ASP CB C 42.308 0.04 1 294 236 65 ASP N N 116.325 0.05 1 295 237 66 GLN H H 9.793 0.00 1 296 237 66 GLN C C 176.207 0.07 1 297 237 66 GLN CA C 57.544 0.05 1 298 237 66 GLN CB C 30.148 0.03 1 299 237 66 GLN N N 126.188 0.02 1 300 238 67 ASP H H 8.801 0.01 1 301 238 67 ASP C C 177.744 0.00 1 302 238 67 ASP CA C 56.258 0.09 1 303 238 67 ASP CB C 38.948 0.14 1 304 238 67 ASP N N 120.055 0.03 1 305 239 68 MET H H 7.758 0.01 1 306 239 68 MET C C 176.512 0.01 1 307 239 68 MET CA C 55.171 0.06 1 308 239 68 MET CB C 30.227 0.00 1 309 239 68 MET N N 118.505 0.04 1 310 240 69 HIS H H 7.644 0.01 1 311 240 69 HIS C C 175.980 0.00 1 312 240 69 HIS CA C 59.602 0.04 1 313 240 69 HIS CB C 30.111 0.00 1 314 240 69 HIS N N 119.335 0.04 1 315 241 70 GLU C C 179.418 0.00 1 316 241 70 GLU CA C 58.482 0.00 1 317 241 70 GLU CB C 28.273 0.00 1 318 242 71 VAL H H 7.213 0.01 1 319 242 71 VAL C C 177.379 0.10 1 320 242 71 VAL CA C 65.218 0.05 1 321 242 71 VAL CB C 30.759 0.00 1 322 242 71 VAL N N 121.105 0.05 1 323 243 72 VAL H H 7.089 0.00 1 324 243 72 VAL C C 178.106 0.03 1 325 243 72 VAL CA C 65.662 0.07 1 326 243 72 VAL CB C 31.409 0.00 1 327 243 72 VAL N N 117.950 0.05 1 328 244 73 ARG H H 8.315 0.01 1 329 244 73 ARG C C 177.706 0.00 1 330 244 73 ARG CA C 60.220 0.00 1 331 244 73 ARG N N 118.619 0.04 1 332 246 75 HIS H H 8.285 0.00 1 333 246 75 HIS C C 178.341 0.00 1 334 246 75 HIS CA C 58.239 0.00 1 335 246 75 HIS CB C 29.709 0.00 1 336 246 75 HIS N N 117.625 0.00 1 337 247 76 CYS H H 8.874 0.00 1 338 247 76 CYS C C 175.785 0.00 1 339 247 76 CYS CA C 62.316 0.15 1 340 247 76 CYS CB C 26.730 0.20 1 341 247 76 CYS N N 121.214 0.05 1 342 248 77 MET H H 8.625 0.01 1 343 248 77 MET C C 174.388 0.00 1 344 248 77 MET CA C 56.706 0.31 1 345 248 77 MET CB C 29.330 0.00 1 346 248 77 MET N N 117.456 0.07 1 347 249 78 ASP H H 8.328 0.01 1 348 249 78 ASP CA C 54.825 0.00 1 349 249 78 ASP N N 120.375 0.08 1 350 253 82 LYS C C 177.313 0.00 1 351 253 82 LYS CA C 58.058 0.09 1 352 253 82 LYS CB C 31.761 0.00 1 353 254 83 ASN H H 7.598 0.00 1 354 254 83 ASN C C 175.243 0.03 1 355 254 83 ASN CA C 52.636 0.06 1 356 254 83 ASN CB C 38.982 0.00 1 357 254 83 ASN N N 116.599 0.04 1 358 255 84 ALA H H 7.263 0.00 1 359 255 84 ALA C C 179.285 0.00 1 360 255 84 ALA N N 123.942 0.01 1 361 256 85 ASP H H 8.657 0.00 1 362 256 85 ASP CA C 56.727 0.00 1 363 256 85 ASP N N 117.092 0.03 1 364 266 95 PHE C C 176.844 0.00 1 365 266 95 PHE CA C 62.161 0.00 1 366 267 96 THR H H 8.322 0.01 1 367 267 96 THR CA C 66.056 0.00 1 368 267 96 THR N N 113.315 0.04 1 369 286 115 GLN H H 7.585 0.00 1 370 286 115 GLN N N 118.188 0.00 1 371 287 116 ALA C C 178.756 0.00 1 372 287 116 ALA CA C 54.956 0.00 1 373 288 117 MET H H 8.238 0.01 1 374 288 117 MET CA C 59.702 0.06 1 375 288 117 MET N N 115.369 0.04 1 376 289 118 ALA H H 7.998 0.01 1 377 289 118 ALA C C 181.230 0.00 1 378 289 118 ALA CA C 54.035 0.00 1 379 289 118 ALA CB C 17.656 0.00 1 380 289 118 ALA N N 122.078 0.05 1 381 290 119 GLU H H 7.510 0.01 1 382 290 119 GLU C C 179.849 0.00 1 383 290 119 GLU CA C 58.388 0.05 1 384 290 119 GLU CB C 24.559 0.00 1 385 290 119 GLU N N 114.154 0.02 1 386 291 120 MET H H 8.574 0.01 1 387 291 120 MET C C 178.221 0.00 1 388 291 120 MET CA C 57.975 0.02 1 389 291 120 MET CB C 31.761 0.00 1 390 291 120 MET N N 119.901 0.03 1 391 292 121 TYR H H 8.082 0.00 1 392 292 121 TYR C C 175.382 0.00 1 393 292 121 TYR CA C 57.433 0.12 1 394 292 121 TYR CB C 36.979 0.00 1 395 292 121 TYR N N 114.912 0.06 1 396 293 122 ASN H H 7.723 0.00 1 397 293 122 ASN C C 173.513 0.00 1 398 293 122 ASN CA C 53.945 0.04 1 399 293 122 ASN CB C 37.270 0.18 1 400 293 122 ASN N N 118.746 0.05 1 401 294 123 ARG H H 8.020 0.00 1 402 294 123 ARG C C 170.831 0.00 1 403 294 123 ARG CA C 52.698 0.06 1 404 294 123 ARG CB C 33.139 0.00 1 405 294 123 ARG N N 116.667 0.03 1 406 295 124 PRO C C 175.670 0.00 1 407 295 124 PRO CA C 61.552 0.03 1 408 295 124 PRO CB C 31.507 0.00 1 409 296 125 VAL H H 8.560 0.01 1 410 296 125 VAL C C 175.832 0.05 1 411 296 125 VAL CA C 60.001 0.07 1 412 296 125 VAL CB C 31.704 0.00 1 413 296 125 VAL N N 119.697 0.04 1 414 297 126 GLU H H 9.363 0.01 1 415 297 126 GLU C C 174.986 0.00 1 416 297 126 GLU CA C 54.070 0.06 1 417 297 126 GLU CB C 33.871 0.02 1 418 297 126 GLU N N 125.697 0.05 1 419 298 127 VAL H H 8.216 0.01 1 420 298 127 VAL C C 174.767 0.10 1 421 298 127 VAL CA C 60.403 0.10 1 422 298 127 VAL CB C 33.109 0.00 1 423 298 127 VAL N N 119.621 0.07 1 424 299 128 TYR H H 9.583 0.00 1 425 299 128 TYR C C 174.178 0.05 1 426 299 128 TYR CA C 57.492 0.13 1 427 299 128 TYR CB C 38.826 0.00 1 428 299 128 TYR N N 127.123 0.04 1 429 300 129 GLN H H 8.650 0.01 1 430 300 129 GLN C C 174.093 0.00 1 431 300 129 GLN CA C 54.071 0.04 1 432 300 129 GLN CB C 29.792 0.00 1 433 300 129 GLN N N 124.471 0.07 1 434 301 130 TYR C C 172.677 0.00 1 435 301 130 TYR CA C 59.266 0.00 1 436 301 130 TYR CB C 35.044 0.00 1 437 302 131 SER H H 6.900 0.01 1 438 302 131 SER C C 173.023 0.06 1 439 302 131 SER CA C 55.816 0.02 1 440 302 131 SER CB C 65.507 0.10 1 441 302 131 SER N N 109.405 0.05 1 442 303 132 THR H H 8.708 0.00 1 443 303 132 THR C C 173.000 0.08 1 444 303 132 THR CA C 62.437 0.01 1 445 303 132 THR CB C 67.822 0.00 1 446 303 132 THR N N 109.736 0.06 1 447 309 133 GLU H H 7.533 0.00 1 448 309 133 GLU C C 174.063 0.00 1 449 309 133 GLU CA C 52.154 0.02 1 450 309 133 GLU CB C 29.539 0.00 1 451 309 133 GLU N N 117.637 0.02 1 452 310 134 PRO C C 177.392 0.00 1 453 310 134 PRO CA C 62.640 0.00 1 454 310 134 PRO CB C 30.611 0.00 1 455 311 135 ILE H H 8.828 0.01 1 456 311 135 ILE C C 175.759 0.00 1 457 311 135 ILE CA C 60.740 0.00 1 458 311 135 ILE CB C 37.654 0.00 1 459 311 135 ILE N N 121.399 0.10 1 460 312 136 ASN H H 7.176 0.01 1 461 312 136 ASN C C 173.193 0.03 1 462 312 136 ASN CA C 52.803 0.03 1 463 312 136 ASN CB C 42.630 0.05 1 464 312 136 ASN N N 116.379 0.05 1 465 313 137 THR H H 7.774 0.02 1 466 313 137 THR CA C 61.145 0.07 1 467 313 137 THR CB C 70.636 0.20 1 468 313 137 THR N N 115.945 0.06 1 469 314 138 PHE H H 9.348 0.01 1 470 314 138 PHE C C 174.476 0.02 1 471 314 138 PHE CA C 56.343 0.10 1 472 314 138 PHE CB C 39.902 0.00 1 473 314 138 PHE N N 126.108 0.06 1 474 315 139 HIS H H 8.982 0.00 1 475 315 139 HIS C C 175.478 0.06 1 476 315 139 HIS CA C 55.247 0.06 1 477 315 139 HIS CB C 32.028 0.09 1 478 315 139 HIS N N 118.502 0.03 1 479 316 140 GLY H H 8.832 0.01 1 480 316 140 GLY C C 174.211 0.02 1 481 316 140 GLY CA C 43.817 0.05 1 482 316 140 GLY N N 108.926 0.05 1 483 317 141 ILE H H 8.508 0.01 1 484 317 141 ILE C C 176.439 0.12 1 485 317 141 ILE CA C 62.156 0.13 1 486 317 141 ILE CB C 37.507 0.00 1 487 317 141 ILE N N 117.727 0.07 1 488 318 142 HIS H H 8.133 0.00 1 489 318 142 HIS C C 174.652 0.00 1 490 318 142 HIS CA C 54.606 0.02 1 491 318 142 HIS CB C 30.409 0.00 1 492 318 142 HIS N N 119.162 0.01 1 493 319 143 GLN C C 175.388 0.00 1 494 319 143 GLN CA C 55.666 0.07 1 495 319 143 GLN CB C 28.982 0.02 1 496 320 144 ASN H H 8.596 0.00 1 497 320 144 ASN C C 174.949 0.02 1 498 320 144 ASN CA C 52.634 0.04 1 499 320 144 ASN CB C 38.610 0.07 1 500 320 144 ASN N N 120.729 0.02 1 501 321 145 GLU H H 8.438 0.00 1 502 321 145 GLU C C 176.181 0.03 1 503 321 145 GLU CA C 55.983 0.02 1 504 321 145 GLU CB C 29.751 0.05 1 505 321 145 GLU N N 119.094 0.04 1 506 322 146 ASP H H 8.117 0.00 1 507 322 146 ASP C C 175.610 0.04 1 508 322 146 ASP CA C 53.637 0.03 1 509 322 146 ASP CB C 41.391 0.06 1 510 322 146 ASP N N 120.692 0.02 1 511 323 147 GLU H H 8.630 0.00 1 512 323 147 GLU C C 174.182 0.00 1 513 323 147 GLU CA C 53.986 0.00 1 514 323 147 GLU CB C 29.363 0.00 1 515 323 147 GLU N N 120.954 0.02 1 516 324 148 PRO C C 176.475 0.00 1 517 324 148 PRO CA C 62.979 0.02 1 518 324 148 PRO CB C 31.726 0.00 1 519 325 149 ILE H H 9.102 0.00 1 520 325 149 ILE C C 174.778 0.02 1 521 325 149 ILE CA C 60.712 0.10 1 522 325 149 ILE CB C 38.021 0.06 1 523 325 149 ILE N N 124.072 0.04 1 524 326 150 ARG H H 8.591 0.00 1 525 326 150 ARG C C 174.963 0.03 1 526 326 150 ARG CA C 54.786 0.00 1 527 326 150 ARG CB C 31.680 0.00 1 528 326 150 ARG N N 125.906 0.04 1 529 327 151 VAL H H 9.182 0.00 1 530 327 151 VAL C C 173.684 0.00 1 531 327 151 VAL CA C 57.910 0.00 1 532 327 151 VAL CB C 34.505 0.00 1 533 327 151 VAL N N 115.534 0.02 1 534 328 152 SER H H 8.725 0.00 1 535 328 152 SER C C 173.084 0.02 1 536 328 152 SER CA C 55.403 0.09 1 537 328 152 SER CB C 63.507 0.03 1 538 328 152 SER N N 116.403 0.04 1 539 329 153 TYR H H 8.397 0.01 1 540 329 153 TYR CA C 53.766 0.00 1 541 329 153 TYR N N 122.887 0.09 1 542 335 159 TYR C C 173.506 0.00 1 543 335 159 TYR CA C 56.540 0.00 1 544 335 159 TYR CB C 40.410 0.00 1 545 336 160 ASN H H 8.741 0.01 1 546 336 160 ASN C C 174.737 0.10 1 547 336 160 ASN CA C 50.479 0.08 1 548 336 160 ASN CB C 42.546 0.21 1 549 336 160 ASN N N 112.918 0.06 1 550 337 161 SER H H 7.538 0.00 1 551 337 161 SER C C 173.230 0.00 1 552 337 161 SER CA C 56.200 0.04 1 553 337 161 SER CB C 64.615 0.11 1 554 337 161 SER N N 112.139 0.05 1 555 338 162 VAL H H 7.727 0.00 1 556 338 162 VAL C C 174.460 0.03 1 557 338 162 VAL CA C 61.436 0.06 1 558 338 162 VAL CB C 30.378 0.00 1 559 338 162 VAL N N 128.137 0.04 1 560 339 163 VAL H H 9.046 0.00 1 561 339 163 VAL C C 174.470 0.00 1 562 339 163 VAL CA C 60.402 0.04 1 563 339 163 VAL CB C 34.244 0.07 1 564 339 163 VAL N N 126.321 0.02 1 565 340 164 ASN H H 8.756 0.00 1 566 340 164 ASN C C 174.540 0.00 1 567 340 164 ASN CA C 48.734 0.02 1 568 340 164 ASN CB C 38.603 0.00 1 569 340 164 ASN N N 121.881 0.02 1 570 341 165 PRO C C 176.510 0.05 1 571 341 165 PRO CA C 63.250 0.01 1 572 341 165 PRO CB C 31.350 0.00 1 573 342 166 ASN H H 7.745 0.00 1 574 342 166 ASN C C 174.552 0.02 1 575 342 166 ASN CA C 52.984 0.01 1 576 342 166 ASN CB C 38.421 0.05 1 577 342 166 ASN N N 116.399 0.04 1 578 343 167 LYS H H 7.592 0.00 1 579 343 167 LYS C C 174.969 0.05 1 580 343 167 LYS CA C 55.842 0.01 1 581 343 167 LYS CB C 32.315 0.16 1 582 343 167 LYS N N 121.366 0.02 1 583 344 168 ALA H H 8.011 0.00 1 584 344 168 ALA C C 182.572 0.00 1 585 344 168 ALA CA C 53.528 0.01 1 586 344 168 ALA CB C 19.498 0.00 1 587 344 168 ALA N N 131.789 0.02 1 stop_ save_