data_27495 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, 15N chemical shifts of deubiquitinase A phosphorylated at Ser177 ; _BMRB_accession_number 27495 _BMRB_flat_file_name bmr27495.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" 116 "13C chemical shifts" 365 "15N chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-02-28 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27494 'deubiquitinase A' 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 'phosphorylated DUBA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'phosphorylated DUBA' $phosphorylated_DUBA 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_phosphorylated_DUBA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common phosphorylated_DUBA _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 168 _Mol_residue_sequence ; GAGYNXEDEYEAAAARIEAM 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 SEP 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_ ###################### # Polymer residues # ###################### save_chem_comp_SEP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOSERINE _BMRB_code SEP _PDB_code SEP _Standard_residue_derivative . _Molecular_mass 185.072 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG P ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $phosphorylated_DUBA Human 9606 Eukaryota Metazoa Homo sapiens 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 $phosphorylated_DUBA '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 $phosphorylated_DUBA 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_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _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' '2D 1H-15N HSQC' '3D HN(CA)CO' 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 'phosphorylated DUBA' _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 177.884 0.00 1 2 173 2 ALA CA C 52.192 0.01 1 3 173 2 ALA CB C 18.214 0.00 1 4 174 3 GLY H H 8.533 0.00 1 5 174 3 GLY C C 173.643 0.00 1 6 174 3 GLY CA C 44.608 0.01 1 7 174 3 GLY N N 108.885 0.02 1 8 175 4 TYR H H 7.951 0.00 1 9 175 4 TYR C C 174.986 0.04 1 10 175 4 TYR CA C 57.199 0.03 1 11 175 4 TYR CB C 38.413 0.00 1 12 175 4 TYR N N 119.593 0.02 1 13 176 5 ASN H H 8.538 0.01 1 14 176 5 ASN C C 175.255 0.04 1 15 176 5 ASN CA C 52.355 0.04 1 16 176 5 ASN CB C 38.925 0.06 1 17 176 5 ASN N N 121.728 0.01 1 18 177 6 SEP H H 9.162 0.00 1 19 177 6 SEP C C 174.970 0.03 1 20 177 6 SEP CA C 58.822 0.02 1 21 177 6 SEP CB C 65.034 0.00 1 22 177 6 SEP N N 119.790 0.02 1 23 178 7 GLU H H 8.469 0.00 1 24 178 7 GLU C C 176.756 0.02 1 25 178 7 GLU CA C 56.763 0.01 1 26 178 7 GLU CB C 29.140 0.00 1 27 178 7 GLU N N 121.610 0.01 1 28 179 8 ASP H H 8.274 0.00 1 29 179 8 ASP C C 177.028 0.10 1 30 179 8 ASP CA C 54.555 0.03 1 31 179 8 ASP CB C 40.699 0.00 1 32 179 8 ASP N N 122.009 0.00 1 33 180 9 GLU H H 8.267 0.00 1 34 180 9 GLU C C 176.958 0.10 1 35 180 9 GLU CA C 56.795 0.05 1 36 180 9 GLU CB C 29.191 0.00 1 37 180 9 GLU N N 121.032 0.02 1 38 181 10 TYR H H 8.143 0.00 1 39 181 10 TYR C C 176.885 0.05 1 40 181 10 TYR CA C 58.776 0.13 1 41 181 10 TYR CB C 37.675 0.03 1 42 181 10 TYR N N 120.871 0.04 1 43 182 11 GLU H H 8.308 0.00 1 44 182 11 GLU C C 177.370 0.08 1 45 182 11 GLU CA C 57.010 0.11 1 46 182 11 GLU CB C 29.130 0.01 1 47 182 11 GLU N N 121.785 0.03 1 48 183 12 ALA H H 8.172 0.00 1 49 183 12 ALA C C 178.808 0.06 1 50 183 12 ALA CA C 53.034 0.03 1 51 183 12 ALA CB C 17.936 0.01 1 52 183 12 ALA N N 123.898 0.07 1 53 184 13 ALA H H 8.082 0.00 1 54 184 13 ALA C C 178.779 0.05 1 55 184 13 ALA CA C 53.050 0.00 1 56 184 13 ALA CB C 17.940 0.01 1 57 184 13 ALA N N 121.802 0.01 1 58 185 14 ALA H H 8.026 0.00 1 59 185 14 ALA C C 178.477 0.05 1 60 185 14 ALA CA C 52.766 0.12 1 61 185 14 ALA CB C 17.983 0.03 1 62 185 14 ALA N N 121.595 0.01 1 63 186 15 ALA H H 7.932 0.00 1 64 186 15 ALA C C 178.573 0.04 1 65 186 15 ALA CA C 52.611 0.04 1 66 186 15 ALA CB C 18.019 0.00 1 67 186 15 ALA N N 121.187 0.02 1 68 187 16 ARG H H 7.931 0.00 1 69 187 16 ARG C C 177.089 0.00 1 70 187 16 ARG CA C 56.367 0.02 1 71 187 16 ARG CB C 29.657 0.02 1 72 187 16 ARG N N 119.264 0.02 1 73 188 17 ILE H H 7.948 0.00 1 74 188 17 ILE C C 177.041 0.01 1 75 188 17 ILE CA C 61.378 0.08 1 76 188 17 ILE CB C 37.472 0.00 1 77 188 17 ILE N N 121.394 0.01 1 78 189 18 GLU H H 8.361 0.01 1 79 189 18 GLU C C 176.321 0.02 1 80 189 18 GLU CA C 56.527 0.03 1 81 189 18 GLU CB C 29.145 0.00 1 82 189 18 GLU N N 123.455 0.06 1 83 190 19 ALA H H 7.995 0.00 1 84 190 19 ALA C C 177.551 0.02 1 85 190 19 ALA CA C 51.856 0.01 1 86 190 19 ALA CB C 18.531 0.02 1 87 190 19 ALA N N 123.118 0.03 1 88 191 20 MET H H 8.008 0.00 1 89 191 20 MET C C 175.585 0.00 1 90 191 20 MET CA C 54.981 0.02 1 91 191 20 MET CB C 32.838 0.02 1 92 191 20 MET N N 119.228 0.02 1 93 192 21 ASP H H 8.370 0.01 1 94 192 21 ASP C C 174.899 0.00 1 95 192 21 ASP CA C 51.864 0.00 1 96 192 21 ASP CB C 40.570 0.00 1 97 192 21 ASP N N 123.373 0.02 1 98 193 22 PRO C C 178.327 0.04 1 99 193 22 PRO CA C 64.435 0.00 1 100 194 23 ALA H H 8.429 0.00 1 101 194 23 ALA C C 179.954 0.06 1 102 194 23 ALA CA C 53.789 0.04 1 103 194 23 ALA CB C 17.852 0.01 1 104 194 23 ALA N N 120.955 0.03 1 105 195 24 THR H H 7.897 0.01 1 106 195 24 THR C C 176.308 0.06 1 107 195 24 THR CA C 63.931 0.02 1 108 195 24 THR CB C 68.447 0.00 1 109 195 24 THR N N 114.636 0.09 1 110 196 25 VAL H H 7.978 0.02 1 111 196 25 VAL C C 177.891 0.06 1 112 196 25 VAL CA C 65.394 0.06 1 113 196 25 VAL CB C 30.778 0.33 1 114 196 25 VAL N N 122.242 0.03 1 115 197 26 GLU H H 8.184 0.02 1 116 197 26 GLU C C 178.908 0.01 1 117 197 26 GLU CA C 59.022 0.03 1 118 197 26 GLU CB C 28.578 0.00 1 119 197 26 GLU N N 119.349 0.08 1 120 198 27 GLN H H 7.908 0.00 1 121 198 27 GLN C C 178.702 0.01 1 122 198 27 GLN CA C 58.320 0.00 1 123 198 27 GLN CB C 27.727 0.02 1 124 198 27 GLN N N 118.294 0.01 1 125 199 28 GLN H H 8.168 0.01 1 126 199 28 GLN C C 179.113 0.04 1 127 199 28 GLN CA C 58.580 0.03 1 128 199 28 GLN CB C 27.808 0.07 1 129 199 28 GLN N N 120.052 0.06 1 130 200 29 GLU H H 8.538 0.00 1 131 200 29 GLU C C 179.945 0.01 1 132 200 29 GLU CA C 58.510 0.09 1 133 200 29 GLU CB C 27.873 0.00 1 134 200 29 GLU N N 118.482 0.02 1 135 201 30 HIS H H 8.208 0.01 1 136 201 30 HIS C C 178.176 0.04 1 137 201 30 HIS CA C 58.455 0.04 1 138 201 30 HIS CB C 29.099 0.00 1 139 201 30 HIS N N 118.743 0.03 1 140 202 31 TRP H H 8.685 0.00 1 141 202 31 TRP C C 178.113 0.01 1 142 202 31 TRP CA C 60.623 0.00 1 143 202 31 TRP CB C 28.414 0.00 1 144 202 31 TRP N N 120.380 0.02 1 145 203 32 PHE H H 8.511 0.00 1 146 203 32 PHE C C 175.798 0.01 1 147 203 32 PHE CA C 58.018 0.03 1 148 203 32 PHE CB C 38.792 0.00 1 149 203 32 PHE N N 119.451 0.06 1 150 204 33 GLU H H 8.044 0.00 1 151 204 33 GLU C C 179.560 0.01 1 152 204 33 GLU CA C 59.404 0.04 1 153 204 33 GLU CB C 28.872 0.00 1 154 204 33 GLU N N 117.363 0.01 1 155 205 34 LYS H H 7.631 0.00 1 156 205 34 LYS C C 177.248 0.00 1 157 205 34 LYS CA C 58.929 0.00 1 158 205 34 LYS N N 119.524 0.00 1 159 206 35 ALA H H 8.316 0.00 1 160 206 35 ALA C C 180.482 0.01 1 161 206 35 ALA CA C 54.393 0.03 1 162 206 35 ALA CB C 16.799 0.15 1 163 206 35 ALA N N 121.989 0.02 1 164 207 36 LEU H H 8.331 0.00 1 165 207 36 LEU C C 179.712 0.02 1 166 207 36 LEU CA C 57.225 0.08 1 167 207 36 LEU CB C 40.773 0.00 1 168 207 36 LEU N N 117.371 0.02 1 169 208 37 ARG H H 7.427 0.00 1 170 208 37 ARG C C 179.309 0.05 1 171 208 37 ARG CA C 58.896 0.04 1 172 208 37 ARG CB C 28.978 0.00 1 173 208 37 ARG N N 120.456 0.03 1 174 209 38 ASP H H 8.770 0.00 1 175 209 38 ASP C C 178.145 0.02 1 176 209 38 ASP CA C 56.779 0.02 1 177 209 38 ASP CB C 40.082 0.20 1 178 209 38 ASP N N 119.761 0.03 1 179 210 39 LYS H H 8.407 0.00 1 180 210 39 LYS C C 178.043 0.01 1 181 210 39 LYS CA C 57.011 0.02 1 182 210 39 LYS CB C 32.342 0.00 1 183 210 39 LYS N N 114.772 0.03 1 184 211 40 LYS H H 7.302 0.00 1 185 211 40 LYS C C 176.228 0.00 1 186 211 40 LYS CA C 53.328 0.12 1 187 211 40 LYS CB C 32.346 0.00 1 188 211 40 LYS N N 112.914 0.02 1 189 212 41 GLY H H 7.687 0.00 1 190 212 41 GLY C C 173.865 0.03 1 191 212 41 GLY CA C 45.105 0.02 1 192 212 41 GLY N N 108.139 0.02 1 193 213 42 PHE H H 6.277 0.00 1 194 213 42 PHE C C 174.994 0.03 1 195 213 42 PHE CA C 52.472 0.02 1 196 213 42 PHE CB C 38.710 0.03 1 197 213 42 PHE N N 116.145 0.03 1 198 214 43 ILE H H 8.793 0.00 1 199 214 43 ILE C C 174.206 0.01 1 200 214 43 ILE CA C 58.217 0.06 1 201 214 43 ILE CB C 40.591 0.04 1 202 214 43 ILE N N 115.437 0.03 1 203 215 44 ILE H H 8.432 0.00 1 204 215 44 ILE C C 175.668 0.00 1 205 215 44 ILE CA C 59.770 0.04 1 206 215 44 ILE CB C 36.955 0.01 1 207 215 44 ILE N N 122.642 0.02 1 208 216 45 LYS H H 9.643 0.00 1 209 216 45 LYS C C 175.698 0.01 1 210 216 45 LYS CA C 54.560 0.02 1 211 216 45 LYS CB C 33.418 0.02 1 212 216 45 LYS N N 132.131 0.03 1 213 217 46 GLN H H 8.604 0.00 1 214 217 46 GLN C C 176.498 0.00 1 215 217 46 GLN CA C 55.634 0.14 1 216 217 46 GLN CB C 27.143 0.00 1 217 217 46 GLN N N 125.557 0.03 1 218 218 47 MET H H 9.164 0.00 1 219 218 47 MET C C 176.511 0.02 1 220 218 47 MET CA C 51.980 0.06 1 221 218 47 MET CB C 36.765 0.00 1 222 218 47 MET N N 126.558 0.02 1 223 219 48 LYS H H 8.513 0.00 1 224 219 48 LYS C C 176.424 0.02 1 225 219 48 LYS CA C 57.556 0.03 1 226 219 48 LYS CB C 31.151 0.02 1 227 219 48 LYS N N 122.985 0.03 1 228 220 49 GLU H H 8.223 0.00 1 229 220 49 GLU C C 175.786 0.01 1 230 220 49 GLU CA C 54.547 0.03 1 231 220 49 GLU CB C 26.853 0.00 1 232 220 49 GLU N N 123.148 0.02 1 233 221 50 ASP H H 8.177 0.00 1 234 221 50 ASP C C 178.091 0.00 1 235 221 50 ASP CA C 51.445 0.01 1 236 221 50 ASP CB C 41.625 0.00 1 237 221 50 ASP N N 123.552 0.02 1 238 225 54 LEU C C 176.739 0.00 1 239 225 54 LEU CA C 58.225 0.06 1 240 226 55 PHE H H 6.594 0.00 1 241 226 55 PHE C C 178.066 0.05 1 242 226 55 PHE CA C 60.465 0.05 1 243 226 55 PHE CB C 38.013 0.00 1 244 226 55 PHE N N 116.008 0.02 1 245 227 56 ARG H H 8.854 0.00 1 246 227 56 ARG C C 176.699 0.04 1 247 227 56 ARG CA C 59.315 0.13 1 248 227 56 ARG CB C 29.425 0.00 1 249 227 56 ARG N N 120.768 0.02 1 250 228 57 ALA H H 8.145 0.01 1 251 228 57 ALA C C 179.422 0.03 1 252 228 57 ALA CA C 54.774 0.05 1 253 228 57 ALA CB C 17.639 0.00 1 254 228 57 ALA N N 121.411 0.05 1 255 229 58 VAL H H 8.042 0.00 1 256 229 58 VAL C C 177.694 0.00 1 257 229 58 VAL CA C 66.953 0.04 1 258 229 58 VAL CB C 30.674 0.01 1 259 229 58 VAL N N 115.720 0.04 1 260 230 59 ALA H H 8.833 0.00 1 261 230 59 ALA C C 180.668 0.00 1 262 230 59 ALA CA C 55.512 0.04 1 263 230 59 ALA CB C 17.979 0.00 1 264 230 59 ALA N N 122.480 0.05 1 265 231 60 ASP H H 8.951 0.00 1 266 231 60 ASP C C 177.540 0.01 1 267 231 60 ASP CA C 58.550 0.04 1 268 231 60 ASP CB C 43.191 0.00 1 269 231 60 ASP N N 119.793 0.03 1 270 232 61 GLN H H 7.644 0.00 1 271 232 61 GLN C C 177.721 0.05 1 272 232 61 GLN CA C 57.919 0.00 1 273 232 61 GLN CB C 29.644 0.00 1 274 232 61 GLN N N 116.605 0.04 1 275 233 62 VAL H H 8.806 0.01 1 276 233 62 VAL C C 176.746 0.02 1 277 233 62 VAL CA C 64.497 0.08 1 278 233 62 VAL CB C 32.168 0.05 1 279 233 62 VAL N N 118.074 0.04 1 280 234 63 TYR H H 8.279 0.01 1 281 234 63 TYR C C 176.497 0.00 1 282 234 63 TYR CA C 57.673 0.10 1 283 234 63 TYR CB C 39.882 0.00 1 284 234 63 TYR N N 115.329 0.08 1 285 235 64 GLY H H 7.395 0.00 1 286 235 64 GLY C C 173.922 0.02 1 287 235 64 GLY CA C 45.640 0.01 1 288 235 64 GLY N N 109.072 0.02 1 289 236 65 ASP H H 6.704 0.00 1 290 236 65 ASP C C 176.077 0.02 1 291 236 65 ASP CA C 52.860 0.01 1 292 236 65 ASP CB C 42.276 0.05 1 293 236 65 ASP N N 116.368 0.02 1 294 237 66 GLN H H 9.829 0.00 1 295 237 66 GLN C C 176.239 0.03 1 296 237 66 GLN CA C 57.517 0.11 1 297 237 66 GLN CB C 30.020 0.13 1 298 237 66 GLN N N 126.230 0.01 1 299 238 67 ASP H H 8.818 0.01 1 300 238 67 ASP C C 177.761 0.00 1 301 238 67 ASP CA C 56.202 0.05 1 302 238 67 ASP CB C 38.668 0.16 1 303 238 67 ASP N N 120.103 0.02 1 304 239 68 MET H H 7.771 0.00 1 305 239 68 MET C C 176.553 0.02 1 306 239 68 MET CA C 54.931 0.15 1 307 239 68 MET CB C 30.272 0.00 1 308 239 68 MET N N 118.421 0.03 1 309 240 69 HIS H H 7.679 0.00 1 310 240 69 HIS CA C 59.578 0.02 1 311 240 69 HIS CB C 30.149 0.00 1 312 240 69 HIS N N 119.373 0.02 1 313 241 70 GLU C C 179.569 0.01 1 314 241 70 GLU CA C 58.413 0.06 1 315 241 70 GLU CB C 28.333 0.00 1 316 242 71 VAL H H 7.223 0.00 1 317 242 71 VAL C C 177.327 0.00 1 318 242 71 VAL CA C 65.387 0.22 1 319 242 71 VAL CB C 30.756 0.00 1 320 242 71 VAL N N 121.241 0.02 1 321 243 72 VAL H H 7.118 0.00 1 322 243 72 VAL C C 178.065 0.00 1 323 243 72 VAL CA C 65.706 0.12 1 324 243 72 VAL CB C 31.394 0.00 1 325 243 72 VAL N N 118.056 0.01 1 326 244 73 ARG H H 8.343 0.00 1 327 244 73 ARG C C 177.797 0.00 1 328 244 73 ARG CA C 60.063 0.01 1 329 244 73 ARG CB C 29.632 0.00 1 330 244 73 ARG N N 118.545 0.03 1 331 246 75 HIS C C 178.350 0.00 1 332 246 75 HIS CA C 57.992 0.14 1 333 246 75 HIS CB C 29.648 0.00 1 334 247 76 CYS H H 8.906 0.00 1 335 247 76 CYS C C 175.774 0.00 1 336 247 76 CYS CA C 62.320 0.08 1 337 247 76 CYS CB C 26.770 0.00 1 338 247 76 CYS N N 121.294 0.03 1 339 248 77 MET H H 8.638 0.00 1 340 248 77 MET C C 174.297 0.00 1 341 248 77 MET CA C 56.714 0.00 1 342 248 77 MET CB C 29.808 0.00 1 343 248 77 MET N N 117.519 0.03 1 344 249 78 ASP H H 8.364 0.01 1 345 249 78 ASP CA C 54.600 0.21 1 346 249 78 ASP CB C 40.685 0.00 1 347 249 78 ASP N N 120.505 0.05 1 348 253 82 LYS C C 177.319 0.00 1 349 254 83 ASN H H 7.619 0.00 1 350 254 83 ASN C C 175.366 0.02 1 351 254 83 ASN CA C 52.544 0.02 1 352 254 83 ASN CB C 38.776 0.00 1 353 254 83 ASN N N 116.704 0.03 1 354 255 84 ALA H H 7.261 0.01 1 355 255 84 ALA C C 179.293 0.00 1 356 255 84 ALA CA C 55.296 0.03 1 357 255 84 ALA N N 124.009 0.01 1 358 256 85 ASP H H 8.701 0.00 1 359 256 85 ASP C C 177.028 0.00 1 360 256 85 ASP CA C 56.469 0.05 1 361 256 85 ASP CB C 39.276 0.00 1 362 256 85 ASP N N 117.167 0.05 1 363 266 95 PHE C C 176.899 0.00 1 364 266 95 PHE CA C 62.009 0.00 1 365 267 96 THR H H 8.345 0.00 1 366 267 96 THR CA C 65.928 0.00 1 367 267 96 THR N N 113.259 0.05 1 368 285 114 MET C C 176.675 0.00 1 369 285 114 MET CA C 60.080 0.00 1 370 286 115 GLN H H 7.588 0.00 1 371 286 115 GLN C C 177.661 0.02 1 372 286 115 GLN CA C 58.046 0.01 1 373 286 115 GLN CB C 27.528 0.00 1 374 286 115 GLN N N 118.177 0.04 1 375 287 116 ALA H H 7.850 0.00 1 376 287 116 ALA C C 178.786 0.04 1 377 287 116 ALA CA C 54.789 0.05 1 378 287 116 ALA N N 119.205 0.02 1 379 288 117 MET H H 8.264 0.00 1 380 288 117 MET C C 176.606 0.35 1 381 288 117 MET CA C 59.620 0.12 1 382 288 117 MET N N 115.396 0.03 1 383 289 118 ALA H H 8.026 0.01 1 384 289 118 ALA C C 181.190 0.02 1 385 289 118 ALA CA C 54.047 0.00 1 386 289 118 ALA CB C 17.908 0.00 1 387 289 118 ALA N N 122.167 0.07 1 388 290 119 GLU H H 7.516 0.01 1 389 290 119 GLU C C 179.880 0.00 1 390 290 119 GLU CA C 58.309 0.02 1 391 290 119 GLU CB C 27.605 0.00 1 392 290 119 GLU N N 114.090 0.02 1 393 291 120 MET H H 8.597 0.00 1 394 291 120 MET C C 178.224 0.00 1 395 291 120 MET CA C 57.901 0.04 1 396 291 120 MET CB C 31.523 0.02 1 397 291 120 MET N N 119.959 0.09 1 398 292 121 TYR H H 8.112 0.01 1 399 292 121 TYR C C 175.421 0.02 1 400 292 121 TYR CA C 57.236 0.10 1 401 292 121 TYR CB C 36.913 0.16 1 402 292 121 TYR N N 114.941 0.04 1 403 293 122 ASN H H 7.749 0.00 1 404 293 122 ASN C C 173.608 0.02 1 405 293 122 ASN CA C 53.709 0.10 1 406 293 122 ASN CB C 37.073 0.00 1 407 293 122 ASN N N 118.941 0.05 1 408 294 123 ARG H H 8.056 0.00 1 409 294 123 ARG C C 170.936 0.00 1 410 294 123 ARG CA C 52.601 0.05 1 411 294 123 ARG CB C 33.025 0.00 1 412 294 123 ARG N N 116.781 0.09 1 413 295 124 PRO C C 175.698 0.00 1 414 295 124 PRO CA C 61.442 0.02 1 415 296 125 VAL H H 8.600 0.00 1 416 296 125 VAL C C 175.843 0.06 1 417 296 125 VAL CA C 60.018 0.04 1 418 296 125 VAL CB C 33.233 0.00 1 419 296 125 VAL N N 119.788 0.02 1 420 297 126 GLU H H 9.375 0.01 1 421 297 126 GLU C C 175.005 0.01 1 422 297 126 GLU CA C 54.150 0.14 1 423 297 126 GLU CB C 33.736 0.00 1 424 297 126 GLU N N 125.740 0.02 1 425 298 127 VAL H H 8.250 0.01 1 426 298 127 VAL C C 174.980 0.04 1 427 298 127 VAL CA C 60.325 0.05 1 428 298 127 VAL CB C 32.826 0.04 1 429 298 127 VAL N N 119.611 0.02 1 430 299 128 TYR H H 9.607 0.00 1 431 299 128 TYR C C 174.206 0.01 1 432 299 128 TYR CA C 57.330 0.02 1 433 299 128 TYR CB C 38.758 0.00 1 434 299 128 TYR N N 127.189 0.02 1 435 300 129 GLN H H 8.673 0.00 1 436 300 129 GLN C C 172.755 0.01 1 437 300 129 GLN CA C 53.953 0.01 1 438 300 129 GLN CB C 29.609 0.00 1 439 300 129 GLN N N 124.578 0.04 1 440 301 130 TYR H H 7.469 0.00 1 441 301 130 TYR C C 172.712 0.00 1 442 301 130 TYR CA C 59.249 0.10 1 443 301 130 TYR N N 120.217 0.02 1 444 302 131 SER H H 6.916 0.00 1 445 302 131 SER C C 173.012 0.02 1 446 302 131 SER CA C 55.751 0.04 1 447 302 131 SER CB C 65.351 0.11 1 448 302 131 SER N N 109.439 0.01 1 449 303 132 THR H H 8.725 0.00 1 450 303 132 THR C C 172.990 0.04 1 451 303 132 THR CA C 62.366 0.03 1 452 303 132 THR CB C 67.714 0.00 1 453 303 132 THR N N 109.751 0.07 1 454 309 133 GLU H H 7.550 0.00 1 455 309 133 GLU C C 174.158 0.00 1 456 309 133 GLU CA C 52.032 0.02 1 457 309 133 GLU CB C 29.380 0.00 1 458 309 133 GLU N N 117.672 0.03 1 459 310 134 PRO C C 177.441 0.01 1 460 310 134 PRO CA C 62.520 0.03 1 461 310 134 PRO CB C 30.720 0.00 1 462 311 135 ILE H H 8.853 0.01 1 463 311 135 ILE C C 175.753 0.03 1 464 311 135 ILE CA C 60.768 0.14 1 465 311 135 ILE CB C 37.737 0.04 1 466 311 135 ILE N N 121.506 0.06 1 467 312 136 ASN H H 7.201 0.01 1 468 312 136 ASN C C 173.255 0.03 1 469 312 136 ASN CA C 52.607 0.06 1 470 312 136 ASN CB C 42.575 0.02 1 471 312 136 ASN N N 116.500 0.06 1 472 313 137 THR H H 7.797 0.01 1 473 313 137 THR C C 172.540 0.01 1 474 313 137 THR CA C 60.960 0.03 1 475 313 137 THR CB C 70.452 0.00 1 476 313 137 THR N N 116.032 0.03 1 477 314 138 PHE H H 9.367 0.01 1 478 314 138 PHE C C 174.469 0.02 1 479 314 138 PHE CA C 56.192 0.02 1 480 314 138 PHE CB C 39.770 0.04 1 481 314 138 PHE N N 126.209 0.03 1 482 315 139 HIS H H 8.991 0.00 1 483 315 139 HIS C C 175.622 0.02 1 484 315 139 HIS CA C 55.253 0.04 1 485 315 139 HIS CB C 32.050 0.01 1 486 315 139 HIS N N 118.683 0.02 1 487 316 140 GLY H H 8.839 0.00 1 488 316 140 GLY C C 174.270 0.00 1 489 316 140 GLY CA C 43.642 0.02 1 490 316 140 GLY N N 108.833 0.03 1 491 317 141 ILE H H 8.503 0.01 1 492 317 141 ILE C C 176.580 0.03 1 493 317 141 ILE CA C 62.121 0.04 1 494 317 141 ILE CB C 37.444 0.03 1 495 317 141 ILE N N 117.793 0.05 1 496 318 142 HIS H H 8.141 0.00 1 497 318 142 HIS C C 174.740 0.01 1 498 318 142 HIS CA C 54.483 0.06 1 499 318 142 HIS CB C 30.447 0.00 1 500 318 142 HIS N N 119.133 0.06 1 501 319 143 GLN H H 8.534 0.00 1 502 319 143 GLN C C 175.424 0.00 1 503 319 143 GLN CA C 55.604 0.01 1 504 319 143 GLN CB C 28.849 0.00 1 505 319 143 GLN N N 121.282 0.03 1 506 320 144 ASN H H 8.628 0.00 1 507 320 144 ASN C C 174.977 0.01 1 508 320 144 ASN CA C 52.519 0.02 1 509 320 144 ASN CB C 38.539 0.00 1 510 320 144 ASN N N 120.849 0.02 1 511 321 145 GLU H H 8.470 0.00 1 512 321 145 GLU C C 176.293 0.04 1 513 321 145 GLU CA C 55.849 0.03 1 514 321 145 GLU CB C 29.438 0.18 1 515 321 145 GLU N N 119.017 0.02 1 516 322 146 ASP H H 8.142 0.00 1 517 322 146 ASP C C 175.702 0.01 1 518 322 146 ASP CA C 54.477 0.01 1 519 322 146 ASP CB C 41.029 0.23 1 520 322 146 ASP N N 120.834 0.04 1 521 323 147 GLU H H 8.657 0.00 1 522 323 147 GLU C C 174.249 0.00 1 523 323 147 GLU CA C 53.925 0.02 1 524 323 147 GLU CB C 29.194 0.00 1 525 323 147 GLU N N 121.031 0.03 1 526 324 148 PRO C C 176.467 0.01 1 527 324 148 PRO CA C 62.877 0.03 1 528 324 148 PRO CB C 31.764 0.00 1 529 325 149 ILE H H 9.128 0.00 1 530 325 149 ILE C C 174.768 0.02 1 531 325 149 ILE CA C 60.703 0.03 1 532 325 149 ILE CB C 37.804 0.01 1 533 325 149 ILE N N 124.163 0.03 1 534 326 150 ARG H H 8.593 0.00 1 535 326 150 ARG C C 175.060 0.04 1 536 326 150 ARG CA C 54.578 0.09 1 537 326 150 ARG CB C 31.504 0.00 1 538 326 150 ARG N N 125.913 0.05 1 539 327 151 VAL H H 9.208 0.01 1 540 327 151 VAL C C 173.707 0.01 1 541 327 151 VAL CA C 57.827 0.03 1 542 327 151 VAL CB C 34.462 0.00 1 543 327 151 VAL N N 115.574 0.06 1 544 328 152 SER H H 8.739 0.00 1 545 328 152 SER C C 173.100 0.01 1 546 328 152 SER CA C 55.343 0.02 1 547 328 152 SER CB C 63.261 0.15 1 548 328 152 SER N N 116.394 0.02 1 549 329 153 TYR H H 8.428 0.00 1 550 329 153 TYR CA C 53.754 0.03 1 551 329 153 TYR N N 122.938 0.04 1 552 335 159 TYR C C 173.486 0.01 1 553 335 159 TYR CA C 56.492 0.03 1 554 335 159 TYR CB C 40.453 0.00 1 555 336 160 ASN H H 8.761 0.00 1 556 336 160 ASN C C 174.846 0.02 1 557 336 160 ASN CA C 50.403 0.08 1 558 336 160 ASN CB C 42.273 0.00 1 559 336 160 ASN N N 112.899 0.02 1 560 337 161 SER H H 7.551 0.00 1 561 337 161 SER C C 173.236 0.01 1 562 337 161 SER CA C 56.072 0.01 1 563 337 161 SER CB C 64.630 0.04 1 564 337 161 SER N N 112.124 0.03 1 565 338 162 VAL H H 7.753 0.00 1 566 338 162 VAL C C 174.469 0.01 1 567 338 162 VAL CA C 61.358 0.00 1 568 338 162 VAL CB C 30.215 0.00 1 569 338 162 VAL N N 128.177 0.02 1 570 339 163 VAL H H 9.072 0.00 1 571 339 163 VAL C C 174.500 0.02 1 572 339 163 VAL CA C 60.380 0.03 1 573 339 163 VAL CB C 34.206 0.00 1 574 339 163 VAL N N 126.502 0.08 1 575 340 164 ASN H H 8.787 0.00 1 576 340 164 ASN C C 174.644 0.00 1 577 340 164 ASN CA C 48.624 0.01 1 578 340 164 ASN CB C 38.509 0.00 1 579 340 164 ASN N N 121.940 0.03 1 580 341 165 PRO C C 176.596 0.02 1 581 341 165 PRO CA C 63.144 0.01 1 582 341 165 PRO CB C 31.365 0.00 1 583 342 166 ASN H H 7.762 0.00 1 584 342 166 ASN C C 174.598 0.00 1 585 342 166 ASN CA C 52.929 0.02 1 586 342 166 ASN CB C 38.364 0.01 1 587 342 166 ASN N N 116.422 0.01 1 588 343 167 LYS H H 7.620 0.00 1 589 343 167 LYS C C 175.060 0.02 1 590 343 167 LYS CA C 55.747 0.01 1 591 343 167 LYS CB C 32.117 0.01 1 592 343 167 LYS N N 121.420 0.03 1 593 344 168 ALA H H 8.045 0.00 1 594 344 168 ALA C C 182.629 0.00 1 595 344 168 ALA CA C 53.452 0.02 1 596 344 168 ALA CB C 19.271 0.00 1 597 344 168 ALA N N 131.808 0.03 1 stop_ save_