data_26728 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; An NMR chemical shift assignment strategy for prone-to-aggregate intrinsically disordered proteins: a case study of the C-terminal domain of TDP-43 ; _BMRB_accession_number 26728 _BMRB_flat_file_name bmr26728.str _Entry_type original _Submission_date 2016-01-11 _Accession_date 2016-01-11 _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 Huang Jie-rong . . 2 Chen Tsai-Chen . . 3 Hsiao Chih-Lun . . 4 Huang Shing-Jong . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 145 "13C chemical shifts" 390 "15N chemical shifts" 145 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-11-16 original BMRB . stop_ _Original_release_date 2016-11-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The nearest-neighbor effect on random-coil NMR chemical shifts demonstrated using a low-complexity amino-acid sequence ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27653629 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Tsai-Chen . . 2 Hsiao Chih-Lun . . 3 Huang Shing-Jong . . 4 Huang Jie-rong . . stop_ _Journal_abbreviation 'Protein Pept. Lett.' _Journal_volume 23 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 967 _Page_last 975 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C-terminal domain of TDP-43' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TDP-43-C $TDP-43-C stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TDP-43-C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TDP-43-C _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 160 _Mol_residue_sequence ; MASHHHHHHGSSNRQLERSG RFGGNPGGFGNQGGFGNSRG GGAGLGNNQGSNMGGGMNFG AFSINPAMMAAAQAALQSSW GMMGMLASQQNQSGPSGNNQ NQGNMQREPNQAFGSGNNSY SGSNSGAAIGWGSASNAGSG SGFNGGFGSSMDSKSSGWGM ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 255 MET 2 256 ALA 3 257 SER 4 258 HIS 5 259 HIS 6 260 HIS 7 261 HIS 8 262 HIS 9 263 HIS 10 264 GLY 11 265 SER 12 266 SER 13 267 ASN 14 268 ARG 15 269 GLN 16 270 LEU 17 271 GLU 18 272 ARG 19 273 SER 20 274 GLY 21 275 ARG 22 276 PHE 23 277 GLY 24 278 GLY 25 279 ASN 26 280 PRO 27 281 GLY 28 282 GLY 29 283 PHE 30 284 GLY 31 285 ASN 32 286 GLN 33 287 GLY 34 288 GLY 35 289 PHE 36 290 GLY 37 291 ASN 38 292 SER 39 293 ARG 40 294 GLY 41 295 GLY 42 296 GLY 43 297 ALA 44 298 GLY 45 299 LEU 46 300 GLY 47 301 ASN 48 302 ASN 49 303 GLN 50 304 GLY 51 305 SER 52 306 ASN 53 307 MET 54 308 GLY 55 309 GLY 56 310 GLY 57 311 MET 58 312 ASN 59 313 PHE 60 314 GLY 61 315 ALA 62 316 PHE 63 317 SER 64 318 ILE 65 319 ASN 66 320 PRO 67 321 ALA 68 322 MET 69 323 MET 70 324 ALA 71 325 ALA 72 326 ALA 73 327 GLN 74 328 ALA 75 329 ALA 76 330 LEU 77 331 GLN 78 332 SER 79 333 SER 80 334 TRP 81 335 GLY 82 336 MET 83 337 MET 84 338 GLY 85 339 MET 86 340 LEU 87 341 ALA 88 342 SER 89 343 GLN 90 344 GLN 91 345 ASN 92 346 GLN 93 347 SER 94 348 GLY 95 349 PRO 96 350 SER 97 351 GLY 98 352 ASN 99 353 ASN 100 354 GLN 101 355 ASN 102 356 GLN 103 357 GLY 104 358 ASN 105 359 MET 106 360 GLN 107 361 ARG 108 362 GLU 109 363 PRO 110 364 ASN 111 365 GLN 112 366 ALA 113 367 PHE 114 368 GLY 115 369 SER 116 370 GLY 117 371 ASN 118 372 ASN 119 373 SER 120 374 TYR 121 375 SER 122 376 GLY 123 377 SER 124 378 ASN 125 379 SER 126 380 GLY 127 381 ALA 128 382 ALA 129 383 ILE 130 384 GLY 131 385 TRP 132 386 GLY 133 387 SER 134 388 ALA 135 389 SER 136 390 ASN 137 391 ALA 138 392 GLY 139 393 SER 140 394 GLY 141 395 SER 142 396 GLY 143 397 PHE 144 398 ASN 145 399 GLY 146 400 GLY 147 401 PHE 148 402 GLY 149 403 SER 150 404 SER 151 405 MET 152 406 ASP 153 407 SER 154 408 LYS 155 409 SER 156 410 SER 157 411 GLY 158 412 TRP 159 413 GLY 160 414 MET 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 $TDP-43-C 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 $TDP-43-C 'recombinant technology' . Escherichia coli . pET21 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 $TDP-43-C 100 uM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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 . M pH 6.5 . pH pressure 1 . atm temperature 283 . 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 TSP C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144953 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1 TSP N 15 'methyl protons' ppm 0 internal 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 '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HCACO' '3D CBCA(CO)NH' '3D HNCACB' 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 TDP-43-C _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 1 266 12 SER H H 8.619 . 1 2 266 12 SER C C 174.437 . 1 3 266 12 SER CA C 58.648 . 1 4 266 12 SER CB C 63.79 . 1 5 266 12 SER N N 118.133 . 1 6 267 13 ASN H H 8.578 . 1 7 267 13 ASN C C 175.447 . 1 8 267 13 ASN CA C 53.432 . 1 9 267 13 ASN CB C 38.585 . 1 10 267 13 ASN N N 120.961 . 1 11 268 14 ARG H H 8.418 . 1 12 268 14 ARG C C 176.509 . 1 13 268 14 ARG CA C 56.567 . 1 14 268 14 ARG CB C 30.514 . 1 15 268 14 ARG N N 121.730 . 1 16 269 15 GLN H H 8.496 . 1 17 269 15 GLN C C 176.296 . 1 18 269 15 GLN CA C 56.339 . 1 19 269 15 GLN CB C 29.108 . 1 20 269 15 GLN N N 121.193 . 1 21 270 16 LEU H H 8.321 . 1 22 270 16 LEU C C 177.671 . 1 23 270 16 LEU CA C 55.454 . 1 24 270 16 LEU CB C 42.253 . 1 25 270 16 LEU N N 123.109 . 1 26 271 17 GLU H H 8.455 . 1 27 271 17 GLU C C 176.79 . 1 28 271 17 GLU CA C 56.786 . 1 29 271 17 GLU CB C 30.165 . 1 30 271 17 GLU N N 121.914 . 1 31 272 18 ARG H H 8.493 . 1 32 272 18 ARG C C 176.503 . 1 33 272 18 ARG CA C 56.374 . 1 34 272 18 ARG CB C 30.747 . 1 35 272 18 ARG N N 122.152 . 1 36 273 19 SER H H 8.441 . 1 37 273 19 SER C C 175.12 . 1 38 273 19 SER CA C 58.673 . 1 39 273 19 SER CB C 63.97 . 1 40 273 19 SER N N 116.674 . 1 41 274 20 GLY H H 8.517 . 1 42 274 20 GLY C C 174.225 . 1 43 274 20 GLY CA C 45.38 . 1 44 274 20 GLY N N 110.746 . 1 45 275 21 ARG H H 8.202 . 1 46 275 21 ARG C C 176.218 . 1 47 275 21 ARG CA C 56.35 . 1 48 275 21 ARG CB C 30.707 . 1 49 275 21 ARG N N 120.582 . 1 50 276 22 PHE H H 8.481 . 1 51 276 22 PHE C C 176.389 . 1 52 276 22 PHE CA C 57.703 . 1 53 276 22 PHE CB C 39.432 . 1 54 276 22 PHE N N 121.154 . 1 55 277 23 GLY H H 8.403 . 1 56 277 23 GLY C C 174.443 . 1 57 277 23 GLY CA C 45.329 . 1 58 277 23 GLY N N 111.027 . 1 59 278 24 GLY H H 8.005 . 1 60 278 24 GLY C C 173.41 . 1 61 278 24 GLY CA C 44.939 . 1 62 278 24 GLY N N 107.975 . 1 63 279 25 ASN H H 8.492 . 1 64 279 25 ASN N N 119.170 . 1 65 280 26 PRO C C 177.526 . 1 66 280 26 PRO CA C 63.842 . 1 67 280 26 PRO CB C 31.959 . 1 68 281 27 GLY H H 8.537 . 1 69 281 27 GLY C C 174.557 . 1 70 281 27 GLY CA C 45.297 . 1 71 281 27 GLY N N 108.961 . 1 72 282 28 GLY H H 8.156 . 1 73 282 28 GLY C C 174 . 1 74 282 28 GLY CA C 45.141 . 1 75 282 28 GLY N N 108.330 . 1 76 283 29 PHE H H 8.277 . 1 77 283 29 PHE C C 176.574 . 1 78 283 29 PHE CA C 58.065 . 1 79 283 29 PHE CB C 39.589 . 1 80 283 29 PHE N N 119.944 . 1 81 284 30 GLY H H 8.536 . 1 82 284 30 GLY C C 173.994 . 1 83 284 30 GLY CA C 45.455 . 1 84 284 30 GLY N N 110.544 . 1 85 285 31 ASN H H 8.408 . 1 86 285 31 ASN C C 175.635 . 1 87 285 31 ASN CA C 53.332 . 1 88 285 31 ASN CB C 38.822 . 1 89 285 31 ASN N N 118.788 . 1 90 286 32 GLN H H 8.599 . 1 91 286 32 GLN C C 176.56 . 1 92 286 32 GLN CA C 56.326 . 1 93 286 32 GLN CB C 29.262 . 1 94 286 32 GLN N N 120.688 . 1 95 287 33 GLY H H 8.515 . 1 96 287 33 GLY C C 174.492 . 1 97 287 33 GLY CA C 45.385 . 1 98 287 33 GLY N N 109.701 . 1 99 288 34 GLY H H 8.234 . 1 100 288 34 GLY C C 174.04 . 1 101 288 34 GLY CA C 45.141 . 1 102 288 34 GLY N N 108.457 . 1 103 289 35 PHE H H 8.288 . 1 104 289 35 PHE C C 176.545 . 1 105 289 35 PHE CA C 58.065 . 1 106 289 35 PHE CB C 39.589 . 1 107 289 35 PHE N N 119.852 . 1 108 290 36 GLY H H 8.538 . 1 109 290 36 GLY C C 173.994 . 1 110 290 36 GLY CA C 45.412 . 1 111 290 36 GLY N N 110.546 . 1 112 291 37 ASN H H 8.402 . 1 113 291 37 ASN C C 175.62 . 1 114 291 37 ASN CA C 53.198 . 1 115 291 37 ASN CB C 38.997 . 1 116 291 37 ASN N N 118.898 . 1 117 292 38 SER H H 8.459 . 1 118 292 38 SER C C 174.832 . 1 119 292 38 SER CA C 58.817 . 1 120 292 38 SER CB C 63.763 . 1 121 292 38 SER N N 116.456 . 1 122 293 39 ARG H H 8.522 . 1 123 293 39 ARG C C 176.928 . 1 124 293 39 ARG CA C 56.388 . 1 125 293 39 ARG CB C 30.566 . 1 126 293 39 ARG N N 122.749 . 1 127 294 40 GLY H H 8.500 . 1 128 294 40 GLY C C 174.735 . 1 129 294 40 GLY CA C 45.445 . 1 130 294 40 GLY N N 109.762 . 1 131 295 41 GLY H H 8.390 . 1 132 295 41 GLY C C 174.807 . 1 133 295 41 GLY CA C 45.331 . 1 134 295 41 GLY N N 108.793 . 1 135 296 42 GLY H H 8.424 . 1 136 296 42 GLY C C 174.052 . 1 137 296 42 GLY CA C 45.244 . 1 138 296 42 GLY N N 108.974 . 1 139 297 43 ALA H H 8.376 . 1 140 297 43 ALA C C 178.348 . 1 141 297 43 ALA CA C 52.693 . 1 142 297 43 ALA CB C 19.328 . 1 143 297 43 ALA N N 123.756 . 1 144 298 44 GLY H H 8.491 . 1 145 298 44 GLY C C 174.303 . 1 146 298 44 GLY CA C 45.323 . 1 147 298 44 GLY N N 108.172 . 1 148 299 45 LEU H H 8.240 . 1 149 299 45 LEU C C 178.112 . 1 150 299 45 LEU CA C 55.247 . 1 151 299 45 LEU CB C 42.413 . 1 152 299 45 LEU N N 121.385 . 1 153 300 46 GLY H H 8.551 . 1 154 300 46 GLY C C 173.987 . 1 155 300 46 GLY CA C 45.357 . 1 156 300 46 GLY N N 109.368 . 1 157 301 47 ASN H H 8.416 . 1 158 301 47 ASN C C 175.24 . 1 159 301 47 ASN CA C 53.257 . 1 160 301 47 ASN CB C 38.832 . 1 161 301 47 ASN N N 118.627 . 1 162 302 48 ASN H H 8.599 . 1 163 302 48 ASN C C 175.371 . 1 164 302 48 ASN CA C 53.487 . 1 165 302 48 ASN CB C 38.709 . 1 166 302 48 ASN N N 119.245 . 1 167 303 49 GLN H H 8.469 . 1 168 303 49 GLN C C 176.57 . 1 169 303 49 GLN CA C 56.35 . 1 170 303 49 GLN CB C 29.301 . 1 171 303 49 GLN N N 120.585 . 1 172 304 50 GLY H H 8.506 . 1 173 304 50 GLY C C 174.293 . 1 174 304 50 GLY CA C 45.322 . 1 175 304 50 GLY N N 109.526 . 1 176 305 51 SER H H 8.314 . 1 177 305 51 SER C C 174.515 . 1 178 305 51 SER CA C 58.472 . 1 179 305 51 SER CB C 63.918 . 1 180 305 51 SER N N 115.579 . 1 181 306 52 ASN H H 8.634 . 1 182 306 52 ASN C C 175.412 . 1 183 306 52 ASN CA C 53.308 . 1 184 306 52 ASN CB C 38.607 . 1 185 306 52 ASN N N 120.673 . 1 186 307 53 MET H H 8.439 . 1 187 307 53 MET C C 176.94 . 1 188 307 53 MET CA C 56.383 . 1 189 307 53 MET CB C 30.588 . 1 190 307 53 MET N N 120.508 . 1 191 308 54 GLY H H 8.461 . 1 192 308 54 GLY C C 174.746 . 1 193 308 54 GLY CA C 45.482 . 1 194 308 54 GLY N N 109.697 . 1 195 309 55 GLY H H 8.361 . 1 196 309 55 GLY C C 174.747 . 1 197 309 55 GLY CA C 45.334 . 1 198 309 55 GLY N N 108.758 . 1 199 310 56 GLY H H 8.407 . 1 200 310 56 GLY C C 174.177 . 1 201 310 56 GLY CA C 45.275 . 1 202 310 56 GLY N N 108.727 . 1 203 311 57 MET H H 8.315 . 1 204 311 57 MET C C 175.748 . 1 205 311 57 MET CA C 55.43 . 1 206 311 57 MET CB C 32.74 . 1 207 311 57 MET N N 119.529 . 1 208 312 58 ASN H H 8.459 . 1 209 312 58 ASN C C 174.884 . 1 210 312 58 ASN CA C 52.978 . 1 211 312 58 ASN CB C 38.801 . 1 212 312 58 ASN N N 119.621 . 1 213 313 59 PHE H H 8.357 . 1 214 313 59 PHE C C 176.307 . 1 215 313 59 PHE CA C 58.241 . 1 216 313 59 PHE CB C 39.398 . 1 217 313 59 PHE N N 121.166 . 1 218 314 60 GLY H H 8.413 . 1 219 314 60 GLY C C 173.945 . 1 220 314 60 GLY CA C 45.387 . 1 221 314 60 GLY N N 110.170 . 1 222 315 61 ALA H H 8.131 . 1 223 315 61 ALA C C 177.474 . 1 224 315 61 ALA CA C 52.667 . 1 225 315 61 ALA CB C 19.141 . 1 226 315 61 ALA N N 123.730 . 1 227 316 62 PHE H H 8.188 . 1 228 316 62 PHE C C 175.615 . 1 229 316 62 PHE CA C 57.588 . 1 230 316 62 PHE CB C 39.575 . 1 231 316 62 PHE N N 118.498 . 1 232 317 63 SER H H 8.145 . 1 233 317 63 SER C C 173.985 . 1 234 317 63 SER CA C 58.245 . 1 235 317 63 SER CB C 64.007 . 1 236 317 63 SER N N 117.027 . 1 237 318 64 ILE H H 8.175 . 1 238 318 64 ILE C C 175.378 . 1 239 318 64 ILE CA C 60.938 . 1 240 318 64 ILE CB C 39.002 . 1 241 318 64 ILE N N 121.858 . 1 242 319 65 ASN H H 8.418 . 1 243 319 65 ASN N N 123.852 . 1 244 320 66 PRO C C 177.846 . 1 245 320 66 PRO CA C 64.702 . 1 246 321 67 ALA H H 8.243 . 1 247 321 67 ALA C C 179.387 . 1 248 321 67 ALA CA C 53.921 . 1 249 321 67 ALA CB C 18.525 . 1 250 321 67 ALA N N 121.612 . 1 251 322 68 MET H H 8.081 . 1 252 322 68 MET C C 177.526 . 1 253 322 68 MET CA C 56.516 . 1 254 322 68 MET CB C 32.7 . 1 255 322 68 MET N N 118.560 . 1 256 323 69 MET H H 8.113 . 1 257 323 69 MET C C 177.055 . 1 258 323 69 MET CA C 56.81 . 1 259 323 69 MET N N 120.718 . 1 260 324 70 ALA H H 8.309 . 1 261 324 70 ALA C C 179.203 . 1 262 324 70 ALA CA C 53.895 . 1 263 324 70 ALA CB C 18.524 . 1 264 324 70 ALA N N 123.699 . 1 265 325 71 ALA H H 8.196 . 1 266 325 71 ALA C C 179.165 . 1 267 325 71 ALA CA C 53.813 . 1 268 325 71 ALA CB C 18.582 . 1 269 325 71 ALA N N 122.353 . 1 270 326 72 ALA H H 8.174 . 1 271 326 72 ALA C C 179.217 . 1 272 326 72 ALA CA C 53.812 . 1 273 326 72 ALA CB C 18.683 . 1 274 326 72 ALA N N 122.235 . 1 275 327 73 GLN H H 8.173 . 1 276 327 73 GLN C C 177.24 . 1 277 327 73 GLN CA C 57.378 . 1 278 327 73 GLN CB C 28.866 . 1 279 327 73 GLN N N 118.454 . 1 280 328 74 ALA H H 8.175 . 1 281 328 74 ALA C C 178.859 . 1 282 328 74 ALA CA C 53.745 . 1 283 328 74 ALA CB C 18.488 . 1 284 328 74 ALA N N 123.326 . 1 285 329 75 ALA H H 8.029 . 1 286 329 75 ALA C C 178.785 . 1 287 329 75 ALA CA C 53.387 . 1 288 329 75 ALA CB C 18.609 . 1 289 329 75 ALA N N 121.430 . 1 290 330 76 LEU H H 7.948 . 1 291 330 76 LEU C C 178.1 . 1 292 330 76 LEU CA C 56.026 . 1 293 330 76 LEU CB C 42.09 . 1 294 330 76 LEU N N 120.147 . 1 295 331 77 GLN H H 8.166 . 1 296 331 77 GLN C C 176.806 . 1 297 331 77 GLN CA C 56.665 . 1 298 331 77 GLN CB C 28.925 . 1 299 331 77 GLN N N 119.407 . 1 300 332 78 SER H H 8.245 . 1 301 332 78 SER C C 175.12 . 1 302 332 78 SER CA C 59.145 . 1 303 332 78 SER CB C 63.636 . 1 304 332 78 SER N N 115.801 . 1 305 333 79 SER H H 8.233 . 1 306 333 79 SER C C 174.812 . 1 307 333 79 SER CA C 59.088 . 1 308 333 79 SER CB C 63.588 . 1 309 333 79 SER N N 117.443 . 1 310 334 80 TRP H H 8.145 . 1 311 334 80 TRP C C 177.335 . 1 312 334 80 TRP CA C 57.97 . 1 313 334 80 TRP CB C 29.501 . 1 314 334 80 TRP N N 122.664 . 1 315 335 81 GLY H H 8.288 . 1 316 335 81 GLY C C 174.625 . 1 317 335 81 GLY CA C 45.677 . 1 318 335 81 GLY N N 109.500 . 1 319 336 82 MET H H 8.161 . 1 320 336 82 MET C C 176.858 . 1 321 336 82 MET CA C 55.974 . 1 322 336 82 MET CB C 32.568 . 1 323 336 82 MET N N 119.723 . 1 324 337 83 MET H H 8.396 . 1 325 337 83 MET C C 177.11 . 1 326 337 83 MET CA C 56.163 . 1 327 337 83 MET CB C 32.347 . 1 328 337 83 MET N N 119.947 . 1 329 338 84 GLY H H 8.372 . 1 330 338 84 GLY C C 174.448 . 1 331 338 84 GLY CA C 45.615 . 1 332 338 84 GLY N N 109.290 . 1 333 339 85 MET H H 8.166 . 1 334 339 85 MET C C 176.682 . 1 335 339 85 MET CA C 55.986 . 1 336 339 85 MET CB C 32.822 . 1 337 339 85 MET N N 119.882 . 1 338 340 86 LEU H H 8.304 . 1 339 340 86 LEU C C 177.702 . 1 340 340 86 LEU CA C 55.473 . 1 341 340 86 LEU CB C 42.255 . 1 342 340 86 LEU N N 122.621 . 1 343 341 87 ALA H H 8.352 . 1 344 341 87 ALA C C 178.264 . 1 345 341 87 ALA CA C 53.21 . 1 346 341 87 ALA CB C 18.969 . 1 347 341 87 ALA N N 124.406 . 1 348 342 88 SER H H 8.225 . 1 349 342 88 SER C C 174.987 . 1 350 342 88 SER CA C 58.837 . 1 351 342 88 SER CB C 63.618 . 1 352 342 88 SER N N 114.059 . 1 353 343 89 GLN H H 8.315 . 1 354 343 89 GLN C C 176.212 . 1 355 343 89 GLN CA C 56.172 . 1 356 343 89 GLN CB C 29.297 . 1 357 343 89 GLN N N 121.634 . 1 358 344 90 GLN H H 8.341 . 1 359 344 90 GLN C C 175.859 . 1 360 344 90 GLN CA C 56.171 . 1 361 344 90 GLN CB C 29.34 . 1 362 344 90 GLN N N 120.538 . 1 363 345 91 ASN H H 8.541 . 1 364 345 91 ASN C C 175.325 . 1 365 345 91 ASN CA C 56.62 . 1 366 345 91 ASN N N 119.532 . 1 367 346 92 GLN H H 8.492 . 1 368 346 92 GLN C C 175.997 . 1 369 346 92 GLN CA C 56.012 . 1 370 346 92 GLN CB C 29.434 . 1 371 346 92 GLN N N 120.915 . 1 372 347 93 SER H H 8.469 . 1 373 347 93 SER C C 174.579 . 1 374 347 93 SER CA C 58.481 . 1 375 347 93 SER CB C 64.047 . 1 376 347 93 SER N N 116.886 . 1 377 348 94 GLY H H 8.318 . 1 378 348 94 GLY N N 110.620 . 1 379 349 95 PRO C C 177.457 . 1 380 349 95 PRO CA C 63.444 . 1 381 349 95 PRO CB C 32.166 . 1 382 350 96 SER H H 8.604 . 1 383 350 96 SER C C 175.182 . 1 384 350 96 SER CA C 58.628 . 1 385 350 96 SER CB C 63.937 . 1 386 350 96 SER N N 116.206 . 1 387 351 97 GLY H H 8.451 . 1 388 351 97 GLY C C 173.97 . 1 389 351 97 GLY CA C 45.382 . 1 390 351 97 GLY N N 110.591 . 1 391 352 98 ASN H H 8.410 . 1 392 352 98 ASN C C 175.229 . 1 393 352 98 ASN CA C 53.266 . 1 394 352 98 ASN CB C 38.849 . 1 395 352 98 ASN N N 118.627 . 1 396 353 99 ASN H H 8.571 . 1 397 353 99 ASN C C 175.44 . 1 398 353 99 ASN CA C 53.525 . 1 399 353 99 ASN CB C 38.645 . 1 400 353 99 ASN N N 119.315 . 1 401 354 100 GLN H H 8.492 . 1 402 354 100 GLN C C 175.938 . 1 403 354 100 GLN CA C 56.279 . 1 404 354 100 GLN CB C 29.166 . 1 405 354 100 GLN N N 120.213 . 1 406 355 101 ASN H H 8.557 . 1 407 355 101 ASN C C 175.384 . 1 408 355 101 ASN CA C 53.493 . 1 409 355 101 ASN CB C 38.638 . 1 410 355 101 ASN N N 119.247 . 1 411 356 102 GLN H H 8.477 . 1 412 356 102 GLN C C 176.573 . 1 413 356 102 GLN CA C 56.33 . 1 414 356 102 GLN CB C 29.281 . 1 415 356 102 GLN N N 120.317 . 1 416 357 103 GLY H H 8.527 . 1 417 357 103 GLY C C 173.967 . 1 418 357 103 GLY CA C 45.509 . 1 419 357 103 GLY N N 109.463 . 1 420 358 104 ASN H H 8.388 . 1 421 358 104 ASN C C 175.465 . 1 422 358 104 ASN CA C 53.307 . 1 423 358 104 ASN CB C 38.811 . 1 424 358 104 ASN N N 118.631 . 1 425 359 105 MET H H 8.421 . 1 426 359 105 MET C C 176.212 . 1 427 359 105 MET CA C 55.605 . 1 428 359 105 MET CB C 32.684 . 1 429 359 105 MET N N 120.613 . 1 430 360 106 GLN H H 8.466 . 1 431 360 106 GLN C C 175.744 . 1 432 360 106 GLN CA C 55.956 . 1 433 360 106 GLN CB C 29.291 . 1 434 360 106 GLN N N 121.510 . 1 435 361 107 ARG H H 8.443 . 1 436 361 107 ARG C C 176.058 . 1 437 361 107 ARG CA C 55.965 . 1 438 361 107 ARG CB C 31.162 . 1 439 361 107 ARG N N 122.742 . 1 440 362 108 GLU H H 8.572 . 1 441 362 108 GLU N N 123.500 . 1 442 363 109 PRO C C 176.77 . 1 443 363 109 PRO CA C 63.443 . 1 444 363 109 PRO CB C 32.133 . 1 445 364 110 ASN H H 8.636 . 1 446 364 110 ASN C C 175.339 . 1 447 364 110 ASN CA C 53.484 . 1 448 364 110 ASN CB C 38.592 . 1 449 364 110 ASN N N 118.318 . 1 450 365 111 GLN H H 8.366 . 1 451 365 111 GLN C C 175.6 . 1 452 365 111 GLN CA C 55.889 . 1 453 365 111 GLN CB C 29.495 . 1 454 365 111 GLN N N 120.939 . 1 455 366 112 ALA H H 8.369 . 1 456 366 112 ALA C C 177.519 . 1 457 366 112 ALA CA C 52.552 . 1 458 366 112 ALA CB C 19.148 . 1 459 366 112 ALA N N 125.054 . 1 460 367 113 PHE H H 8.308 . 1 461 367 113 PHE C C 176.514 . 1 462 367 113 PHE CA C 57.997 . 1 463 367 113 PHE CB C 39.588 . 1 464 367 113 PHE N N 119.716 . 1 465 368 114 GLY H H 8.392 . 1 466 368 114 GLY C C 174.192 . 1 467 368 114 GLY CA C 45.316 . 1 468 368 114 GLY N N 110.997 . 1 469 369 115 SER H H 8.342 . 1 470 369 115 SER C C 175.171 . 1 471 369 115 SER CA C 58.621 . 1 472 369 115 SER CB C 63.977 . 1 473 369 115 SER N N 115.707 . 1 474 370 116 GLY H H 8.593 . 1 475 370 116 GLY C C 173.95 . 1 476 370 116 GLY CA C 45.483 . 1 477 370 116 GLY N N 110.840 . 1 478 371 117 ASN H H 8.392 . 1 479 371 117 ASN C C 175.108 . 1 480 371 117 ASN CA C 53.292 . 1 481 371 117 ASN CB C 38.839 . 1 482 371 117 ASN N N 118.746 . 1 483 372 118 ASN H H 8.542 . 1 484 372 118 ASN C C 175.245 . 1 485 372 118 ASN CA C 53.326 . 1 486 372 118 ASN CB C 38.864 . 1 487 372 118 ASN N N 119.442 . 1 488 373 119 SER H H 8.319 . 1 489 373 119 SER C C 174.218 . 1 490 373 119 SER CA C 58.662 . 1 491 373 119 SER CB C 63.786 . 1 492 373 119 SER N N 115.921 . 1 493 374 120 TYR H H 8.319 . 1 494 374 120 TYR C C 175.983 . 1 495 374 120 TYR CA C 58.08 . 1 496 374 120 TYR CB C 38.699 . 1 497 374 120 TYR N N 122.245 . 1 498 375 121 SER H H 8.340 . 1 499 375 121 SER C C 174.808 . 1 500 375 121 SER CA C 58.368 . 1 501 375 121 SER CB C 63.877 . 1 502 375 121 SER N N 118.199 . 1 503 376 122 GLY H H 7.929 . 1 504 376 122 GLY C C 174.148 . 1 505 376 122 GLY CA C 45.337 . 1 506 376 122 GLY N N 110.558 . 1 507 377 123 SER H H 8.313 . 1 508 377 123 SER C C 174.549 . 1 509 377 123 SER CA C 58.47 . 1 510 377 123 SER CB C 63.814 . 1 511 377 123 SER N N 115.482 . 1 512 378 124 ASN H H 8.621 . 1 513 378 124 ASN C C 175.427 . 1 514 378 124 ASN CA C 53.299 . 1 515 378 124 ASN CB C 38.81 . 1 516 378 124 ASN N N 120.998 . 1 517 379 125 SER H H 8.391 . 1 518 379 125 SER C C 175.117 . 1 519 379 125 SER CA C 58.858 . 1 520 379 125 SER CB C 63.805 . 1 521 379 125 SER N N 116.273 . 1 522 380 126 GLY H H 8.485 . 1 523 380 126 GLY C C 173.862 . 1 524 380 126 GLY CA C 45.316 . 1 525 380 126 GLY N N 110.948 . 1 526 381 127 ALA H H 8.082 . 1 527 381 127 ALA C C 177.475 . 1 528 381 127 ALA CA C 52.426 . 1 529 381 127 ALA CB C 19.369 . 1 530 381 127 ALA N N 123.629 . 1 531 382 128 ALA H H 8.277 . 1 532 382 128 ALA C C 177.751 . 1 533 382 128 ALA CA C 52.424 . 1 534 382 128 ALA CB C 19.02 . 1 535 382 128 ALA N N 123.312 . 1 536 383 129 ILE H H 8.125 . 1 537 383 129 ILE C C 176.805 . 1 538 383 129 ILE CA C 61.316 . 1 539 383 129 ILE CB C 38.713 . 1 540 383 129 ILE N N 119.976 . 1 541 384 130 GLY H H 8.417 . 1 542 384 130 GLY C C 173.942 . 1 543 384 130 GLY CA C 45.218 . 1 544 384 130 GLY N N 112.638 . 1 545 385 131 TRP H H 8.174 . 1 546 385 131 TRP C C 176.89 . 1 547 385 131 TRP N N 121.398 . 1 548 386 132 GLY H H 8.384 . 1 549 386 132 GLY C C 174.16 . 1 550 386 132 GLY CA C 45.349 . 1 551 386 132 GLY N N 110.974 . 1 552 387 133 SER H H 8.216 . 1 553 387 133 SER C C 174.559 . 1 554 387 133 SER CA C 58.426 . 1 555 387 133 SER CB C 63.999 . 1 556 387 133 SER N N 115.805 . 1 557 388 134 ALA H H 8.498 . 1 558 388 134 ALA C C 177.958 . 1 559 388 134 ALA CA C 52.784 . 1 560 388 134 ALA CB C 19.156 . 1 561 388 134 ALA N N 125.904 . 1 562 389 135 SER H H 8.323 . 1 563 389 135 SER C C 174.466 . 1 564 389 135 SER CA C 58.585 . 1 565 389 135 SER CB C 63.77 . 1 566 389 135 SER N N 114.690 . 1 567 390 136 ASN H H 8.425 . 1 568 390 136 ASN C C 175.058 . 1 569 390 136 ASN CA C 53.172 . 1 570 390 136 ASN CB C 38.836 . 1 571 390 136 ASN N N 120.750 . 1 572 391 137 ALA H H 8.311 . 1 573 391 137 ALA C C 178.246 . 1 574 391 137 ALA CA C 52.981 . 1 575 391 137 ALA CB C 19.128 . 1 576 391 137 ALA N N 124.197 . 1 577 392 138 GLY H H 8.414 . 1 578 392 138 GLY C C 174.38 . 1 579 392 138 GLY CA C 45.322 . 1 580 392 138 GLY N N 108.056 . 1 581 393 139 SER H H 8.309 . 1 582 393 139 SER C C 175.204 . 1 583 393 139 SER CA C 58.615 . 1 584 393 139 SER CB C 63.984 . 1 585 393 139 SER N N 115.644 . 1 586 394 140 GLY H H 8.593 . 1 587 394 140 GLY C C 174.371 . 1 588 394 140 GLY CA C 45.356 . 1 589 394 140 GLY N N 111.143 . 1 590 395 141 SER H H 8.362 . 1 591 395 141 SER C C 175.081 . 1 592 395 141 SER CA C 58.638 . 1 593 395 141 SER CB C 63.969 . 1 594 395 141 SER N N 115.727 . 1 595 396 142 GLY H H 8.513 . 1 596 396 142 GLY C C 173.895 . 1 597 396 142 GLY CA C 45.305 . 1 598 396 142 GLY N N 110.659 . 1 599 397 143 PHE H H 8.245 . 1 600 397 143 PHE C C 175.897 . 1 601 397 143 PHE CA C 58.037 . 1 602 397 143 PHE CB C 39.591 . 1 603 397 143 PHE N N 120.477 . 1 604 398 144 ASN H H 8.564 . 1 605 398 144 ASN C C 175.422 . 1 606 398 144 ASN CA C 53.079 . 1 607 398 144 ASN CB C 38.791 . 1 608 398 144 ASN N N 121.851 . 1 609 399 145 GLY H H 7.875 . 1 610 399 145 GLY C C 174.415 . 1 611 399 145 GLY CA C 45.562 . 1 612 399 145 GLY N N 108.622 . 1 613 400 146 GLY H H 8.135 . 1 614 400 146 GLY C C 173.983 . 1 615 400 146 GLY CA C 44.994 . 1 616 400 146 GLY N N 108.238 . 1 617 401 147 PHE H H 8.256 . 1 618 401 147 PHE C C 176.529 . 1 619 401 147 PHE CA C 58.091 . 1 620 401 147 PHE CB C 39.57 . 1 621 401 147 PHE N N 120.092 . 1 622 402 148 GLY H H 8.507 . 1 623 402 148 GLY C C 174.145 . 1 624 402 148 GLY CA C 45.32 . 1 625 402 148 GLY N N 111.020 . 1 626 403 149 SER H H 8.307 . 1 627 403 149 SER C C 174.854 . 1 628 403 149 SER CA C 58.305 . 1 629 403 149 SER CB C 64.164 . 1 630 403 149 SER N N 115.768 . 1 631 404 150 SER H H 8.549 . 1 632 404 150 SER C C 174.848 . 1 633 404 150 SER CA C 58.682 . 1 634 404 150 SER CB C 63.759 . 1 635 404 150 SER N N 117.889 . 1 636 405 151 MET H H 8.472 . 1 637 405 151 MET C C 176.082 . 1 638 405 151 MET CA C 55.742 . 1 639 405 151 MET CB C 32.69 . 1 640 405 151 MET N N 121.922 . 1 641 406 152 ASP H H 8.307 . 1 642 406 152 ASP C C 176.49 . 1 643 406 152 ASP CA C 54.414 . 1 644 406 152 ASP CB C 41.281 . 1 645 406 152 ASP N N 121.174 . 1 646 407 153 SER H H 8.329 . 1 647 407 153 SER C C 174.958 . 1 648 407 153 SER CA C 58.963 . 1 649 407 153 SER CB C 63.605 . 1 650 407 153 SER N N 116.806 . 1 651 408 154 LYS H H 8.404 . 1 652 408 154 LYS C C 177.017 . 1 653 408 154 LYS CA C 56.608 . 1 654 408 154 LYS CB C 32.704 . 1 655 408 154 LYS N N 122.776 . 1 656 409 155 SER H H 8.298 . 1 657 409 155 SER C C 174.815 . 1 658 409 155 SER CA C 58.512 . 1 659 409 155 SER CB C 63.839 . 1 660 409 155 SER N N 116.393 . 1 661 410 156 SER H H 8.410 . 1 662 410 156 SER C C 174.968 . 1 663 410 156 SER CA C 58.832 . 1 664 410 156 SER CB C 63.775 . 1 665 410 156 SER N N 117.790 . 1 666 411 157 GLY H H 8.404 . 1 667 411 157 GLY C C 173.905 . 1 668 411 157 GLY CA C 45.312 . 1 669 411 157 GLY N N 110.505 . 1 670 412 158 TRP H H 8.120 . 1 671 412 158 TRP C C 176.851 . 1 672 412 158 TRP CA C 57.716 . 1 673 412 158 TRP CB C 29.586 . 1 674 412 158 TRP N N 121.117 . 1 675 413 159 GLY H H 8.356 . 1 676 413 159 GLY C C 173.199 . 1 677 413 159 GLY CA C 45.477 . 1 678 413 159 GLY N N 111.798 . 1 679 414 160 MET H H 7.757 . 1 680 414 160 MET N N 124.642 . 1 stop_ save_