data_52254 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52254 _Entry.Title ; Backbone 1H, 15N and 13C Chemical shift Assignments for S333D phosphomimetic variant of TAR DNA-binding protein of 43 kDa C-terminal low-complexity ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-12-30 _Entry.Accession_date 2023-12-30 _Entry.Last_release_date 2024-01-02 _Entry.Original_release_date 2024-01-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Raza Haider . . . 0000-0003-4542-9487 52254 2 Srinivasa Penumutchu . . . . 52254 3 Solomiia Boyko . . . . 52254 4 Witold Surewicz . . . . 52254 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Case Western Reserve University' . 52254 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52254 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 252 52254 '15N chemical shifts' 142 52254 '1H chemical shifts' 142 52254 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2024-02-13 2023-12-30 update BMRB 'update entry citation' 52254 2 . . 2024-01-24 2023-12-30 update author 'update assignments' 52254 1 . . 2024-01-16 2023-12-30 original author 'original release' 52254 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52253 'wild-type variant of the protein' 52254 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52254 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38178578 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Phosphomimetic substitutions in TDP-43's transiently alpha-helical region suppress phase separation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full . _Citation.Journal_volume 123 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 361 _Citation.Page_last 373 _Citation.Year 2024 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Raza Haider . . . . 52254 1 2 Srinivasa Penumutchu . . . . 52254 1 3 Solomiia Boyko . . . . 52254 1 4 Witold Surewicz . . . . 52254 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'TAR DNA-binding protein of 43 kDa (TDP-43)' 52254 1 'amyotrophic lateral sclerosis (ALS) (Lou Gehrig disease)' 52254 1 'intrinsically-disordered protein' 52254 1 'liquid-liquid phase separation' 52254 1 'neurodegenerative diseases' 52254 1 'protein aggregation' 52254 1 'protein phosphorylation' 52254 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52254 _Assembly.ID 1 _Assembly.Name 'phosphomimetic S333D variant of TDP-43 low complexity domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 14736.68 _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'S333D TDP-43 low complexity domain variant' 1 $entity_1 . . yes native yes no . . . 52254 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52254 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSNRQLERSGRFGGNPGGFG NQGGFGNSRGGGAGLGNNQG SNMGGGMNFGAFSINPAMMA AAQAALQSDWGMMGMLASQQ NQSGPSGNNQNQGNMQREPN QAFGSGNNSYSGSNSGAAIG WGSASNAGSGSGFNGGFGSS MDSKSSGWGM ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 150 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'S333D variant of TDP-43 low complexity domain' _Entity.Mutation S333D _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14736.68 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Produced in BL21 DE3 E. coli' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 265 GLY . 52254 1 2 266 SER . 52254 1 3 267 ASN . 52254 1 4 268 ARG . 52254 1 5 269 GLN . 52254 1 6 270 LEU . 52254 1 7 271 GLU . 52254 1 8 272 ARG . 52254 1 9 273 SER . 52254 1 10 274 GLY . 52254 1 11 275 ARG . 52254 1 12 276 PHE . 52254 1 13 277 GLY . 52254 1 14 278 GLY . 52254 1 15 279 ASN . 52254 1 16 280 PRO . 52254 1 17 281 GLY . 52254 1 18 282 GLY . 52254 1 19 283 PHE . 52254 1 20 284 GLY . 52254 1 21 285 ASN . 52254 1 22 286 GLN . 52254 1 23 287 GLY . 52254 1 24 288 GLY . 52254 1 25 289 PHE . 52254 1 26 290 GLY . 52254 1 27 291 ASN . 52254 1 28 292 SER . 52254 1 29 293 ARG . 52254 1 30 294 GLY . 52254 1 31 295 GLY . 52254 1 32 296 GLY . 52254 1 33 297 ALA . 52254 1 34 298 GLY . 52254 1 35 299 LEU . 52254 1 36 300 GLY . 52254 1 37 301 ASN . 52254 1 38 302 ASN . 52254 1 39 303 GLN . 52254 1 40 304 GLY . 52254 1 41 305 SER . 52254 1 42 306 ASN . 52254 1 43 307 MET . 52254 1 44 308 GLY . 52254 1 45 309 GLY . 52254 1 46 310 GLY . 52254 1 47 311 MET . 52254 1 48 312 ASN . 52254 1 49 313 PHE . 52254 1 50 314 GLY . 52254 1 51 315 ALA . 52254 1 52 316 PHE . 52254 1 53 317 SER . 52254 1 54 318 ILE . 52254 1 55 319 ASN . 52254 1 56 320 PRO . 52254 1 57 321 ALA . 52254 1 58 322 MET . 52254 1 59 323 MET . 52254 1 60 324 ALA . 52254 1 61 325 ALA . 52254 1 62 326 ALA . 52254 1 63 327 GLN . 52254 1 64 328 ALA . 52254 1 65 329 ALA . 52254 1 66 330 LEU . 52254 1 67 331 GLN . 52254 1 68 332 SER . 52254 1 69 333 ASP . 52254 1 70 334 TRP . 52254 1 71 335 GLY . 52254 1 72 336 MET . 52254 1 73 337 MET . 52254 1 74 338 GLY . 52254 1 75 339 MET . 52254 1 76 340 LEU . 52254 1 77 341 ALA . 52254 1 78 342 SER . 52254 1 79 343 GLN . 52254 1 80 344 GLN . 52254 1 81 345 ASN . 52254 1 82 346 GLN . 52254 1 83 347 SER . 52254 1 84 348 GLY . 52254 1 85 349 PRO . 52254 1 86 350 SER . 52254 1 87 351 GLY . 52254 1 88 352 ASN . 52254 1 89 353 ASN . 52254 1 90 354 GLN . 52254 1 91 355 ASN . 52254 1 92 356 GLN . 52254 1 93 357 GLY . 52254 1 94 358 ASN . 52254 1 95 359 MET . 52254 1 96 360 GLN . 52254 1 97 361 ARG . 52254 1 98 362 GLU . 52254 1 99 363 PRO . 52254 1 100 364 ASN . 52254 1 101 365 GLN . 52254 1 102 366 ALA . 52254 1 103 367 PHE . 52254 1 104 368 GLY . 52254 1 105 369 SER . 52254 1 106 370 GLY . 52254 1 107 371 ASN . 52254 1 108 372 ASN . 52254 1 109 373 SER . 52254 1 110 374 TYR . 52254 1 111 375 SER . 52254 1 112 376 GLY . 52254 1 113 377 SER . 52254 1 114 378 ASN . 52254 1 115 379 SER . 52254 1 116 380 GLY . 52254 1 117 381 ALA . 52254 1 118 382 ALA . 52254 1 119 383 ILE . 52254 1 120 384 GLY . 52254 1 121 385 TRP . 52254 1 122 386 GLY . 52254 1 123 387 SER . 52254 1 124 388 ALA . 52254 1 125 389 SER . 52254 1 126 390 ASN . 52254 1 127 391 ALA . 52254 1 128 392 GLY . 52254 1 129 393 SER . 52254 1 130 394 GLY . 52254 1 131 395 SER . 52254 1 132 396 GLY . 52254 1 133 397 PHE . 52254 1 134 398 ASN . 52254 1 135 399 GLY . 52254 1 136 400 GLY . 52254 1 137 401 PHE . 52254 1 138 402 GLY . 52254 1 139 403 SER . 52254 1 140 404 SER . 52254 1 141 405 MET . 52254 1 142 406 ASP . 52254 1 143 407 SER . 52254 1 144 408 LYS . 52254 1 145 409 SER . 52254 1 146 410 SER . 52254 1 147 411 GLY . 52254 1 148 412 TRP . 52254 1 149 413 GLY . 52254 1 150 414 MET . 52254 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 52254 1 . SER 2 2 52254 1 . ASN 3 3 52254 1 . ARG 4 4 52254 1 . GLN 5 5 52254 1 . LEU 6 6 52254 1 . GLU 7 7 52254 1 . ARG 8 8 52254 1 . SER 9 9 52254 1 . GLY 10 10 52254 1 . ARG 11 11 52254 1 . PHE 12 12 52254 1 . GLY 13 13 52254 1 . GLY 14 14 52254 1 . ASN 15 15 52254 1 . PRO 16 16 52254 1 . GLY 17 17 52254 1 . GLY 18 18 52254 1 . PHE 19 19 52254 1 . GLY 20 20 52254 1 . ASN 21 21 52254 1 . GLN 22 22 52254 1 . GLY 23 23 52254 1 . GLY 24 24 52254 1 . PHE 25 25 52254 1 . GLY 26 26 52254 1 . ASN 27 27 52254 1 . SER 28 28 52254 1 . ARG 29 29 52254 1 . GLY 30 30 52254 1 . GLY 31 31 52254 1 . GLY 32 32 52254 1 . ALA 33 33 52254 1 . GLY 34 34 52254 1 . LEU 35 35 52254 1 . GLY 36 36 52254 1 . ASN 37 37 52254 1 . ASN 38 38 52254 1 . GLN 39 39 52254 1 . GLY 40 40 52254 1 . SER 41 41 52254 1 . ASN 42 42 52254 1 . MET 43 43 52254 1 . GLY 44 44 52254 1 . GLY 45 45 52254 1 . GLY 46 46 52254 1 . MET 47 47 52254 1 . ASN 48 48 52254 1 . PHE 49 49 52254 1 . GLY 50 50 52254 1 . ALA 51 51 52254 1 . PHE 52 52 52254 1 . SER 53 53 52254 1 . ILE 54 54 52254 1 . ASN 55 55 52254 1 . PRO 56 56 52254 1 . ALA 57 57 52254 1 . MET 58 58 52254 1 . MET 59 59 52254 1 . ALA 60 60 52254 1 . ALA 61 61 52254 1 . ALA 62 62 52254 1 . GLN 63 63 52254 1 . ALA 64 64 52254 1 . ALA 65 65 52254 1 . LEU 66 66 52254 1 . GLN 67 67 52254 1 . SER 68 68 52254 1 . ASP 69 69 52254 1 . TRP 70 70 52254 1 . GLY 71 71 52254 1 . MET 72 72 52254 1 . MET 73 73 52254 1 . GLY 74 74 52254 1 . MET 75 75 52254 1 . LEU 76 76 52254 1 . ALA 77 77 52254 1 . SER 78 78 52254 1 . GLN 79 79 52254 1 . GLN 80 80 52254 1 . ASN 81 81 52254 1 . GLN 82 82 52254 1 . SER 83 83 52254 1 . GLY 84 84 52254 1 . PRO 85 85 52254 1 . SER 86 86 52254 1 . GLY 87 87 52254 1 . ASN 88 88 52254 1 . ASN 89 89 52254 1 . GLN 90 90 52254 1 . ASN 91 91 52254 1 . GLN 92 92 52254 1 . GLY 93 93 52254 1 . ASN 94 94 52254 1 . MET 95 95 52254 1 . GLN 96 96 52254 1 . ARG 97 97 52254 1 . GLU 98 98 52254 1 . PRO 99 99 52254 1 . ASN 100 100 52254 1 . GLN 101 101 52254 1 . ALA 102 102 52254 1 . PHE 103 103 52254 1 . GLY 104 104 52254 1 . SER 105 105 52254 1 . GLY 106 106 52254 1 . ASN 107 107 52254 1 . ASN 108 108 52254 1 . SER 109 109 52254 1 . TYR 110 110 52254 1 . SER 111 111 52254 1 . GLY 112 112 52254 1 . SER 113 113 52254 1 . ASN 114 114 52254 1 . SER 115 115 52254 1 . GLY 116 116 52254 1 . ALA 117 117 52254 1 . ALA 118 118 52254 1 . ILE 119 119 52254 1 . GLY 120 120 52254 1 . TRP 121 121 52254 1 . GLY 122 122 52254 1 . SER 123 123 52254 1 . ALA 124 124 52254 1 . SER 125 125 52254 1 . ASN 126 126 52254 1 . ALA 127 127 52254 1 . GLY 128 128 52254 1 . SER 129 129 52254 1 . GLY 130 130 52254 1 . SER 131 131 52254 1 . GLY 132 132 52254 1 . PHE 133 133 52254 1 . ASN 134 134 52254 1 . GLY 135 135 52254 1 . GLY 136 136 52254 1 . PHE 137 137 52254 1 . GLY 138 138 52254 1 . SER 139 139 52254 1 . SER 140 140 52254 1 . MET 141 141 52254 1 . ASP 142 142 52254 1 . SER 143 143 52254 1 . LYS 144 144 52254 1 . SER 145 145 52254 1 . SER 146 146 52254 1 . GLY 147 147 52254 1 . TRP 148 148 52254 1 . GLY 149 149 52254 1 . MET 150 150 52254 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52254 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli 'BL21 DE3' . . . . . . . . . . . . 52254 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52254 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 DE3' . . plasmid . . pRSET-B . . . 52254 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52254 _Sample.ID 1 _Sample.Name 'phosphomimetic S333D variant of TDP-43 low complexity domain' _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C/15N-labeled phosphomimetic TDP-43 variant of low complexity domain fragment of TDP-43' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'phosphomimetic S333D variant of TDP-43 low complexity domain' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 20 . . uM . . . . 52254 1 2 '2-(N-morpholino)ethanesulfonic acid (MES) buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 52254 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52254 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Standard conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 52254 1 pH 6.1 . pH 52254 1 pressure 1 . atm 52254 1 temperature 298 . K 52254 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52254 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.2 _Software.DOI . _Software.Details 'Bruker software used to collect NMR data' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52254 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52254 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 2022.311.13.21 _Software.DOI . _Software.Details 'Used for processing data, including implementing the SMILE algorithm for NUS' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52254 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52254 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52254 3 'data analysis' . 52254 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52254 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 900 MHz NMR Spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52254 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52254 1 2 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52254 1 3 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52254 1 4 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52254 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 52254 _Computing_platform.ID 1 _Computing_platform.Name NMRbox _Computing_platform.Reference_ID . _Computing_platform.Site 'National Center for Biomolecular NMR Data Processing and Analysis' _Computing_platform.Site_reference_ID . _Computing_platform.Details 'Supported by grant 1P41GM111135' save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52254 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'phosphomimetic S333D variant of TDP-43 low complexity domain' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.251449530 . . . . . 52254 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52254 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 52254 1 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52254 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'S333D TDP-43 LCD, 20 uM' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52254 1 2 '3D HNCA' . . . 52254 1 3 '3D CBCA(CO)NH' . . . 52254 1 4 '3D HN(CO)CA' . . . 52254 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52254 1 2 $software_2 . . 52254 1 3 $software_3 . . 52254 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 4 4 ARG CA C 13 56.650 0.047 . . . . . . . 268 R CA . 52254 1 2 . 1 . 1 4 4 ARG CB C 13 30.574 0.000 . . . . . . . 268 R CB . 52254 1 3 . 1 . 1 5 5 GLN H H 1 8.303 0.004 . . . . . . . 269 Q H . 52254 1 4 . 1 . 1 5 5 GLN CA C 13 56.292 0.037 . . . . . . . 269 Q CA . 52254 1 5 . 1 . 1 5 5 GLN CB C 13 29.165 0.000 . . . . . . . 269 Q CB . 52254 1 6 . 1 . 1 5 5 GLN N N 15 121.250 0.000 . . . . . . . 269 Q N . 52254 1 7 . 1 . 1 6 6 LEU H H 1 8.112 0.003 . . . . . . . 270 L H . 52254 1 8 . 1 . 1 6 6 LEU CA C 13 55.549 0.136 . . . . . . . 270 L CA . 52254 1 9 . 1 . 1 6 6 LEU CB C 13 42.412 0.000 . . . . . . . 270 L CB . 52254 1 10 . 1 . 1 6 6 LEU N N 15 122.992 0.000 . . . . . . . 270 L N . 52254 1 11 . 1 . 1 7 7 GLU H H 1 8.243 0.004 . . . . . . . 271 E H . 52254 1 12 . 1 . 1 7 7 GLU CA C 13 56.843 0.031 . . . . . . . 271 E CA . 52254 1 13 . 1 . 1 7 7 GLU CB C 13 30.057 0.000 . . . . . . . 271 E CB . 52254 1 14 . 1 . 1 7 7 GLU N N 15 121.848 0.000 . . . . . . . 271 E N . 52254 1 15 . 1 . 1 8 8 ARG H H 1 8.286 0.005 . . . . . . . 272 R H . 52254 1 16 . 1 . 1 8 8 ARG CA C 13 56.359 0.092 . . . . . . . 272 R CA . 52254 1 17 . 1 . 1 8 8 ARG CB C 13 30.794 0.000 . . . . . . . 272 R CB . 52254 1 18 . 1 . 1 8 8 ARG N N 15 121.930 0.000 . . . . . . . 272 R N . 52254 1 19 . 1 . 1 9 9 SER H H 1 8.197 0.009 . . . . . . . 273 S H . 52254 1 20 . 1 . 1 9 9 SER CA C 13 58.556 0.067 . . . . . . . 273 S CA . 52254 1 21 . 1 . 1 9 9 SER CB C 13 64.025 0.000 . . . . . . . 273 S CB . 52254 1 22 . 1 . 1 9 9 SER N N 15 116.406 0.000 . . . . . . . 273 S N . 52254 1 23 . 1 . 1 10 10 GLY H H 1 8.296 0.005 . . . . . . . 274 G H . 52254 1 24 . 1 . 1 10 10 GLY CA C 13 45.322 0.088 . . . . . . . 274 G CA . 52254 1 25 . 1 . 1 10 10 GLY N N 15 110.516 0.000 . . . . . . . 274 G N . 52254 1 26 . 1 . 1 11 11 ARG H H 1 7.991 0.006 . . . . . . . 275 R H . 52254 1 27 . 1 . 1 11 11 ARG CA C 13 56.172 0.102 . . . . . . . 275 R CA . 52254 1 28 . 1 . 1 11 11 ARG CB C 13 30.720 0.000 . . . . . . . 275 R CB . 52254 1 29 . 1 . 1 11 11 ARG N N 15 120.389 0.000 . . . . . . . 275 R N . 52254 1 30 . 1 . 1 12 12 PHE H H 1 8.238 0.007 . . . . . . . 276 F H . 52254 1 31 . 1 . 1 12 12 PHE CA C 13 57.797 0.094 . . . . . . . 276 F CA . 52254 1 32 . 1 . 1 12 12 PHE CB C 13 39.584 0.000 . . . . . . . 276 F CB . 52254 1 33 . 1 . 1 12 12 PHE N N 15 120.913 0.000 . . . . . . . 276 F N . 52254 1 34 . 1 . 1 13 13 GLY H H 1 8.182 0.005 . . . . . . . 277 G H . 52254 1 35 . 1 . 1 13 13 GLY CA C 13 45.343 0.063 . . . . . . . 277 G CA . 52254 1 36 . 1 . 1 13 13 GLY N N 15 110.750 0.000 . . . . . . . 277 G N . 52254 1 37 . 1 . 1 14 14 GLY H H 1 7.814 0.008 . . . . . . . 278 G H . 52254 1 38 . 1 . 1 14 14 GLY CA C 13 45.022 0.042 . . . . . . . 278 G CA . 52254 1 39 . 1 . 1 14 14 GLY N N 15 107.846 0.000 . . . . . . . 278 G N . 52254 1 40 . 1 . 1 15 15 ASN H H 1 8.258 0.010 . . . . . . . 279 N H . 52254 1 41 . 1 . 1 15 15 ASN CA C 13 51.360 0.000 . . . . . . . 279 N CA . 52254 1 42 . 1 . 1 15 15 ASN N N 15 119.062 0.000 . . . . . . . 279 N N . 52254 1 43 . 1 . 1 16 16 PRO CA C 13 63.918 0.022 . . . . . . . 280 P CA . 52254 1 44 . 1 . 1 16 16 PRO CB C 13 32.040 0.000 . . . . . . . 280 P CB . 52254 1 45 . 1 . 1 17 17 GLY H H 1 8.308 0.005 . . . . . . . 281 G H . 52254 1 46 . 1 . 1 17 17 GLY CA C 13 45.279 0.111 . . . . . . . 281 G CA . 52254 1 47 . 1 . 1 17 17 GLY N N 15 108.699 0.000 . . . . . . . 281 G N . 52254 1 48 . 1 . 1 18 18 GLY H H 1 7.950 0.004 . . . . . . . 282 G H . 52254 1 49 . 1 . 1 18 18 GLY CA C 13 45.148 0.040 . . . . . . . 282 G CA . 52254 1 50 . 1 . 1 18 18 GLY N N 15 108.173 0.000 . . . . . . . 282 G N . 52254 1 51 . 1 . 1 19 19 PHE H H 1 8.055 0.007 . . . . . . . 283 F H . 52254 1 52 . 1 . 1 19 19 PHE CA C 13 58.051 0.068 . . . . . . . 283 F CA . 52254 1 53 . 1 . 1 19 19 PHE CB C 13 39.537 0.000 . . . . . . . 283 F CB . 52254 1 54 . 1 . 1 19 19 PHE N N 15 119.781 0.000 . . . . . . . 283 F N . 52254 1 55 . 1 . 1 20 20 GLY H H 1 8.311 0.005 . . . . . . . 284 G H . 52254 1 56 . 1 . 1 20 20 GLY CA C 13 45.409 0.057 . . . . . . . 284 G CA . 52254 1 57 . 1 . 1 20 20 GLY N N 15 110.282 0.000 . . . . . . . 284 G N . 52254 1 58 . 1 . 1 21 21 ASN H H 1 8.184 0.005 . . . . . . . 285 N H . 52254 1 59 . 1 . 1 21 21 ASN CA C 13 53.247 0.030 . . . . . . . 285 N CA . 52254 1 60 . 1 . 1 21 21 ASN CB C 13 38.816 0.000 . . . . . . . 285 N CB . 52254 1 61 . 1 . 1 21 21 ASN N N 15 118.758 0.000 . . . . . . . 285 N N . 52254 1 62 . 1 . 1 22 22 GLN H H 1 8.370 0.004 . . . . . . . 286 Q H . 52254 1 63 . 1 . 1 22 22 GLN CA C 13 56.280 0.033 . . . . . . . 286 Q CA . 52254 1 64 . 1 . 1 22 22 GLN CB C 13 29.279 0.000 . . . . . . . 286 Q CB . 52254 1 65 . 1 . 1 22 22 GLN N N 15 120.498 0.000 . . . . . . . 286 Q N . 52254 1 66 . 1 . 1 23 23 GLY H H 1 8.305 0.008 . . . . . . . 287 G H . 52254 1 67 . 1 . 1 23 23 GLY CA C 13 45.304 0.138 . . . . . . . 287 G CA . 52254 1 68 . 1 . 1 23 23 GLY N N 15 109.418 0.001 . . . . . . . 287 G N . 52254 1 69 . 1 . 1 24 24 GLY H H 1 7.949 0.005 . . . . . . . 288 G H . 52254 1 70 . 1 . 1 24 24 GLY CA C 13 45.097 0.042 . . . . . . . 288 G CA . 52254 1 71 . 1 . 1 24 24 GLY N N 15 108.132 0.005 . . . . . . . 288 G N . 52254 1 72 . 1 . 1 25 25 PHE H H 1 8.058 0.005 . . . . . . . 289 F H . 52254 1 73 . 1 . 1 25 25 PHE CA C 13 58.019 0.053 . . . . . . . 289 F CA . 52254 1 74 . 1 . 1 25 25 PHE CB C 13 39.512 0.000 . . . . . . . 289 F CB . 52254 1 75 . 1 . 1 25 25 PHE N N 15 119.697 0.001 . . . . . . . 289 F N . 52254 1 76 . 1 . 1 26 26 GLY H H 1 8.312 0.006 . . . . . . . 290 G H . 52254 1 77 . 1 . 1 26 26 GLY CA C 13 45.390 0.084 . . . . . . . 290 G CA . 52254 1 78 . 1 . 1 26 26 GLY N N 15 110.308 0.001 . . . . . . . 290 G N . 52254 1 79 . 1 . 1 27 27 ASN H H 1 8.190 0.004 . . . . . . . 291 N H . 52254 1 80 . 1 . 1 27 27 ASN CA C 13 53.195 0.128 . . . . . . . 291 N CA . 52254 1 81 . 1 . 1 27 27 ASN CB C 13 38.978 0.000 . . . . . . . 291 N CB . 52254 1 82 . 1 . 1 27 27 ASN N N 15 118.650 0.002 . . . . . . . 291 N N . 52254 1 83 . 1 . 1 28 28 SER H H 1 8.229 0.004 . . . . . . . 292 S H . 52254 1 84 . 1 . 1 28 28 SER CA C 13 58.739 0.041 . . . . . . . 292 S CA . 52254 1 85 . 1 . 1 28 28 SER CB C 13 63.832 0.000 . . . . . . . 292 S CB . 52254 1 86 . 1 . 1 28 28 SER N N 15 116.207 0.003 . . . . . . . 292 S N . 52254 1 87 . 1 . 1 29 29 ARG H H 1 8.285 0.006 . . . . . . . 293 R H . 52254 1 88 . 1 . 1 29 29 ARG CA C 13 56.343 0.042 . . . . . . . 293 R CA . 52254 1 89 . 1 . 1 29 29 ARG CB C 13 30.510 0.000 . . . . . . . 293 R CB . 52254 1 90 . 1 . 1 29 29 ARG N N 15 122.475 0.000 . . . . . . . 293 R N . 52254 1 91 . 1 . 1 30 30 GLY H H 1 8.237 0.007 . . . . . . . 294 G H . 52254 1 92 . 1 . 1 30 30 GLY CA C 13 45.335 0.053 . . . . . . . 294 G CA . 52254 1 93 . 1 . 1 30 30 GLY N N 15 109.503 0.002 . . . . . . . 294 G N . 52254 1 94 . 1 . 1 31 31 GLY H H 1 8.174 0.002 . . . . . . . 295 G H . 52254 1 95 . 1 . 1 31 31 GLY CA C 13 45.330 0.044 . . . . . . . 295 G CA . 52254 1 96 . 1 . 1 31 31 GLY N N 15 108.667 0.000 . . . . . . . 295 G N . 52254 1 97 . 1 . 1 32 32 GLY H H 1 8.187 0.006 . . . . . . . 296 G H . 52254 1 98 . 1 . 1 32 32 GLY CA C 13 45.250 0.058 . . . . . . . 296 G CA . 52254 1 99 . 1 . 1 32 32 GLY N N 15 108.570 0.000 . . . . . . . 296 G N . 52254 1 100 . 1 . 1 33 33 ALA H H 1 8.149 0.005 . . . . . . . 297 A H . 52254 1 101 . 1 . 1 33 33 ALA CA C 13 52.693 0.079 . . . . . . . 297 A CA . 52254 1 102 . 1 . 1 33 33 ALA CB C 13 19.357 0.000 . . . . . . . 297 A CB . 52254 1 103 . 1 . 1 33 33 ALA N N 15 123.657 0.005 . . . . . . . 297 A N . 52254 1 104 . 1 . 1 34 34 GLY H H 1 8.275 0.004 . . . . . . . 298 G H . 52254 1 105 . 1 . 1 34 34 GLY CA C 13 45.509 0.041 . . . . . . . 298 G CA . 52254 1 106 . 1 . 1 34 34 GLY N N 15 108.003 0.003 . . . . . . . 298 G N . 52254 1 107 . 1 . 1 35 35 LEU H H 1 8.016 0.007 . . . . . . . 299 L H . 52254 1 108 . 1 . 1 35 35 LEU CA C 13 55.258 0.144 . . . . . . . 299 L CA . 52254 1 109 . 1 . 1 35 35 LEU CB C 13 42.409 0.000 . . . . . . . 299 L CB . 52254 1 110 . 1 . 1 35 35 LEU N N 15 121.281 0.004 . . . . . . . 299 L N . 52254 1 111 . 1 . 1 36 36 GLY H H 1 8.332 0.006 . . . . . . . 300 G H . 52254 1 112 . 1 . 1 36 36 GLY CA C 13 45.388 0.037 . . . . . . . 300 G CA . 52254 1 113 . 1 . 1 36 36 GLY N N 15 109.157 0.001 . . . . . . . 300 G N . 52254 1 114 . 1 . 1 37 37 ASN H H 1 8.188 0.005 . . . . . . . 301 N H . 52254 1 115 . 1 . 1 37 37 ASN CA C 13 53.256 0.080 . . . . . . . 301 N CA . 52254 1 116 . 1 . 1 37 37 ASN CB C 13 38.853 0.000 . . . . . . . 301 N CB . 52254 1 117 . 1 . 1 37 37 ASN N N 15 118.641 0.004 . . . . . . . 301 N N . 52254 1 118 . 1 . 1 38 38 ASN H H 1 8.368 0.005 . . . . . . . 302 N H . 52254 1 119 . 1 . 1 38 38 ASN CA C 13 53.382 0.029 . . . . . . . 302 N CA . 52254 1 120 . 1 . 1 38 38 ASN CB C 13 38.763 0.000 . . . . . . . 302 N CB . 52254 1 121 . 1 . 1 38 38 ASN N N 15 119.039 0.000 . . . . . . . 302 N N . 52254 1 122 . 1 . 1 39 39 GLN H H 1 8.260 0.005 . . . . . . . 303 Q H . 52254 1 123 . 1 . 1 39 39 GLN CA C 13 56.256 0.042 . . . . . . . 303 Q CA . 52254 1 124 . 1 . 1 39 39 GLN CB C 13 29.112 0.000 . . . . . . . 303 Q CB . 52254 1 125 . 1 . 1 39 39 GLN N N 15 120.408 0.002 . . . . . . . 303 Q N . 52254 1 126 . 1 . 1 40 40 GLY H H 1 8.308 0.005 . . . . . . . 304 G H . 52254 1 127 . 1 . 1 40 40 GLY CA C 13 45.356 0.027 . . . . . . . 304 G CA . 52254 1 128 . 1 . 1 40 40 GLY N N 15 109.552 0.005 . . . . . . . 304 G N . 52254 1 129 . 1 . 1 41 41 SER H H 1 8.091 0.003 . . . . . . . 305 S H . 52254 1 130 . 1 . 1 41 41 SER CA C 13 58.436 0.051 . . . . . . . 305 S CA . 52254 1 131 . 1 . 1 41 41 SER CB C 13 64.002 0.000 . . . . . . . 305 S CB . 52254 1 132 . 1 . 1 41 41 SER N N 15 115.575 0.000 . . . . . . . 305 S N . 52254 1 133 . 1 . 1 42 42 ASN H H 1 8.411 0.005 . . . . . . . 306 N H . 52254 1 134 . 1 . 1 42 42 ASN CA C 13 53.309 0.027 . . . . . . . 306 N CA . 52254 1 135 . 1 . 1 42 42 ASN CB C 13 38.666 0.000 . . . . . . . 306 N CB . 52254 1 136 . 1 . 1 42 42 ASN N N 15 120.467 0.000 . . . . . . . 306 N N . 52254 1 137 . 1 . 1 43 43 MET H H 1 8.207 0.010 . . . . . . . 307 M H . 52254 1 138 . 1 . 1 43 43 MET CA C 13 55.884 0.104 . . . . . . . 307 M CA . 52254 1 139 . 1 . 1 43 43 MET CB C 13 32.310 0.000 . . . . . . . 307 M CB . 52254 1 140 . 1 . 1 43 43 MET N N 15 120.303 0.001 . . . . . . . 307 M N . 52254 1 141 . 1 . 1 44 44 GLY H H 1 8.295 0.002 . . . . . . . 308 G H . 52254 1 142 . 1 . 1 44 44 GLY CA C 13 45.362 0.062 . . . . . . . 308 G CA . 52254 1 143 . 1 . 1 44 44 GLY N N 15 109.611 0.005 . . . . . . . 308 G N . 52254 1 144 . 1 . 1 45 45 GLY H H 1 8.159 0.007 . . . . . . . 309 G H . 52254 1 145 . 1 . 1 45 45 GLY CA C 13 45.309 0.057 . . . . . . . 309 G CA . 52254 1 146 . 1 . 1 45 45 GLY N N 15 108.639 0.000 . . . . . . . 309 G N . 52254 1 147 . 1 . 1 46 46 GLY H H 1 8.202 0.006 . . . . . . . 310 G H . 52254 1 148 . 1 . 1 46 46 GLY CA C 13 45.252 0.023 . . . . . . . 310 G CA . 52254 1 149 . 1 . 1 46 46 GLY N N 15 108.821 0.002 . . . . . . . 310 G N . 52254 1 150 . 1 . 1 47 47 MET H H 1 8.095 0.005 . . . . . . . 311 M H . 52254 1 151 . 1 . 1 47 47 MET CA C 13 55.433 0.094 . . . . . . . 311 M CA . 52254 1 152 . 1 . 1 47 47 MET CB C 13 32.536 0.000 . . . . . . . 311 M CB . 52254 1 153 . 1 . 1 47 47 MET N N 15 119.391 0.002 . . . . . . . 311 M N . 52254 1 154 . 1 . 1 48 48 ASN H H 1 8.233 0.008 . . . . . . . 312 N H . 52254 1 155 . 1 . 1 48 48 ASN CA C 13 53.094 0.074 . . . . . . . 312 N CA . 52254 1 156 . 1 . 1 48 48 ASN CB C 13 38.600 0.000 . . . . . . . 312 N CB . 52254 1 157 . 1 . 1 48 48 ASN N N 15 119.414 0.001 . . . . . . . 312 N N . 52254 1 158 . 1 . 1 49 49 PHE H H 1 8.131 0.005 . . . . . . . 313 F H . 52254 1 159 . 1 . 1 49 49 PHE CA C 13 58.273 0.148 . . . . . . . 313 F CA . 52254 1 160 . 1 . 1 49 49 PHE CB C 13 39.525 0.000 . . . . . . . 313 F CB . 52254 1 161 . 1 . 1 49 49 PHE N N 15 120.915 0.005 . . . . . . . 313 F N . 52254 1 162 . 1 . 1 50 50 GLY H H 1 8.199 0.005 . . . . . . . 314 G H . 52254 1 163 . 1 . 1 50 50 GLY CA C 13 45.376 0.028 . . . . . . . 314 G CA . 52254 1 164 . 1 . 1 50 50 GLY N N 15 109.926 0.002 . . . . . . . 314 G N . 52254 1 165 . 1 . 1 51 51 ALA H H 1 7.913 0.007 . . . . . . . 315 A H . 52254 1 166 . 1 . 1 51 51 ALA CA C 13 52.685 0.093 . . . . . . . 315 A CA . 52254 1 167 . 1 . 1 51 51 ALA CB C 13 18.901 0.000 . . . . . . . 315 A CB . 52254 1 168 . 1 . 1 51 51 ALA N N 15 123.620 0.000 . . . . . . . 315 A N . 52254 1 169 . 1 . 1 52 52 PHE H H 1 7.954 0.008 . . . . . . . 316 F H . 52254 1 170 . 1 . 1 52 52 PHE CA C 13 57.535 0.133 . . . . . . . 316 F CA . 52254 1 171 . 1 . 1 52 52 PHE CB C 13 39.655 0.000 . . . . . . . 316 F CB . 52254 1 172 . 1 . 1 52 52 PHE N N 15 118.038 0.000 . . . . . . . 316 F N . 52254 1 173 . 1 . 1 53 53 SER H H 1 7.933 0.005 . . . . . . . 317 S H . 52254 1 174 . 1 . 1 53 53 SER CA C 13 58.216 0.053 . . . . . . . 317 S CA . 52254 1 175 . 1 . 1 53 53 SER CB C 13 64.123 0.000 . . . . . . . 317 S CB . 52254 1 176 . 1 . 1 53 53 SER N N 15 116.646 0.002 . . . . . . . 317 S N . 52254 1 177 . 1 . 1 54 54 ILE H H 1 7.910 0.005 . . . . . . . 318 I H . 52254 1 178 . 1 . 1 54 54 ILE CA C 13 60.911 0.057 . . . . . . . 318 I CA . 52254 1 179 . 1 . 1 54 54 ILE CB C 13 38.670 0.000 . . . . . . . 318 I CB . 52254 1 180 . 1 . 1 54 54 ILE N N 15 121.436 0.001 . . . . . . . 318 I N . 52254 1 181 . 1 . 1 55 55 ASN H H 1 8.174 0.006 . . . . . . . 319 N H . 52254 1 182 . 1 . 1 55 55 ASN CA C 13 51.111 0.000 . . . . . . . 319 N CA . 52254 1 183 . 1 . 1 55 55 ASN N N 15 123.391 0.001 . . . . . . . 319 N N . 52254 1 184 . 1 . 1 56 56 PRO CA C 13 64.619 0.025 . . . . . . . 320 P CA . 52254 1 185 . 1 . 1 56 56 PRO CB C 13 32.138 0.000 . . . . . . . 320 P CB . 52254 1 186 . 1 . 1 57 57 ALA H H 1 8.031 0.010 . . . . . . . 321 A H . 52254 1 187 . 1 . 1 57 57 ALA CA C 13 53.770 0.083 . . . . . . . 321 A CA . 52254 1 188 . 1 . 1 57 57 ALA CB C 13 18.679 0.000 . . . . . . . 321 A CB . 52254 1 189 . 1 . 1 57 57 ALA N N 15 121.283 0.002 . . . . . . . 321 A N . 52254 1 190 . 1 . 1 58 58 MET H H 1 7.867 0.003 . . . . . . . 322 M H . 52254 1 191 . 1 . 1 58 58 MET CA C 13 56.417 0.137 . . . . . . . 322 M CA . 52254 1 192 . 1 . 1 58 58 MET CB C 13 32.663 0.000 . . . . . . . 322 M CB . 52254 1 193 . 1 . 1 58 58 MET N N 15 118.103 0.000 . . . . . . . 322 M N . 52254 1 194 . 1 . 1 59 59 MET H H 1 7.874 0.004 . . . . . . . 323 M H . 52254 1 195 . 1 . 1 59 59 MET CA C 13 56.691 0.074 . . . . . . . 323 M CA . 52254 1 196 . 1 . 1 59 59 MET CB C 13 32.632 0.000 . . . . . . . 323 M CB . 52254 1 197 . 1 . 1 59 59 MET N N 15 120.337 0.000 . . . . . . . 323 M N . 52254 1 198 . 1 . 1 60 60 ALA H H 1 8.068 0.005 . . . . . . . 324 A H . 52254 1 199 . 1 . 1 60 60 ALA CA C 13 53.643 0.089 . . . . . . . 324 A CA . 52254 1 200 . 1 . 1 60 60 ALA CB C 13 18.647 0.000 . . . . . . . 324 A CB . 52254 1 201 . 1 . 1 60 60 ALA N N 15 123.488 0.001 . . . . . . . 324 A N . 52254 1 202 . 1 . 1 61 61 ALA H H 1 7.960 0.005 . . . . . . . 325 A H . 52254 1 203 . 1 . 1 61 61 ALA CA C 13 53.531 0.130 . . . . . . . 325 A CA . 52254 1 204 . 1 . 1 61 61 ALA CB C 13 18.701 0.000 . . . . . . . 325 A CB . 52254 1 205 . 1 . 1 61 61 ALA N N 15 122.142 0.000 . . . . . . . 325 A N . 52254 1 206 . 1 . 1 62 62 ALA H H 1 7.960 0.003 . . . . . . . 326 A H . 52254 1 207 . 1 . 1 62 62 ALA CA C 13 53.146 0.096 . . . . . . . 326 A CA . 52254 1 208 . 1 . 1 62 62 ALA CB C 13 18.673 0.000 . . . . . . . 326 A CB . 52254 1 209 . 1 . 1 62 62 ALA N N 15 121.988 0.001 . . . . . . . 326 A N . 52254 1 210 . 1 . 1 63 63 GLN H H 1 7.954 0.006 . . . . . . . 327 Q H . 52254 1 211 . 1 . 1 63 63 GLN CA C 13 56.987 0.039 . . . . . . . 327 Q CA . 52254 1 212 . 1 . 1 63 63 GLN CB C 13 28.883 0.000 . . . . . . . 327 Q CB . 52254 1 213 . 1 . 1 63 63 GLN N N 15 118.213 0.000 . . . . . . . 327 Q N . 52254 1 214 . 1 . 1 64 64 ALA H H 1 7.957 0.004 . . . . . . . 328 A H . 52254 1 215 . 1 . 1 64 64 ALA CA C 13 53.432 0.124 . . . . . . . 328 A CA . 52254 1 216 . 1 . 1 64 64 ALA CB C 13 18.962 0.000 . . . . . . . 328 A CB . 52254 1 217 . 1 . 1 64 64 ALA N N 15 123.292 0.000 . . . . . . . 328 A N . 52254 1 218 . 1 . 1 65 65 ALA H H 1 7.827 0.005 . . . . . . . 329 A H . 52254 1 219 . 1 . 1 65 65 ALA CA C 13 53.052 0.052 . . . . . . . 329 A CA . 52254 1 220 . 1 . 1 65 65 ALA CB C 13 19.101 0.000 . . . . . . . 329 A CB . 52254 1 221 . 1 . 1 65 65 ALA N N 15 121.317 0.006 . . . . . . . 329 A N . 52254 1 222 . 1 . 1 66 66 LEU H H 1 7.788 0.006 . . . . . . . 330 L H . 52254 1 223 . 1 . 1 66 66 LEU CA C 13 55.806 0.143 . . . . . . . 330 L CA . 52254 1 224 . 1 . 1 66 66 LEU CB C 13 42.368 0.000 . . . . . . . 330 L CB . 52254 1 225 . 1 . 1 66 66 LEU N N 15 119.759 0.003 . . . . . . . 330 L N . 52254 1 226 . 1 . 1 67 67 GLN H H 1 7.957 0.006 . . . . . . . 331 Q H . 52254 1 227 . 1 . 1 67 67 GLN CA C 13 56.200 0.086 . . . . . . . 331 Q CA . 52254 1 228 . 1 . 1 67 67 GLN CB C 13 29.246 0.000 . . . . . . . 331 Q CB . 52254 1 229 . 1 . 1 67 67 GLN N N 15 119.368 0.002 . . . . . . . 331 Q N . 52254 1 230 . 1 . 1 68 68 SER H H 1 8.018 0.005 . . . . . . . 332 S H . 52254 1 231 . 1 . 1 68 68 SER CA C 13 58.769 0.038 . . . . . . . 332 S CA . 52254 1 232 . 1 . 1 68 68 SER CB C 13 63.773 0.000 . . . . . . . 332 S CB . 52254 1 233 . 1 . 1 68 68 SER N N 15 116.010 0.006 . . . . . . . 332 S N . 52254 1 234 . 1 . 1 69 69 ASP H H 1 8.136 0.006 . . . . . . . 333 D H . 52254 1 235 . 1 . 1 69 69 ASP CA C 13 54.625 0.047 . . . . . . . 333 D CA . 52254 1 236 . 1 . 1 69 69 ASP CB C 13 40.807 0.000 . . . . . . . 333 D CB . 52254 1 237 . 1 . 1 69 69 ASP N N 15 121.736 0.000 . . . . . . . 333 D N . 52254 1 238 . 1 . 1 70 70 TRP H H 1 8.009 0.004 . . . . . . . 334 W H . 52254 1 239 . 1 . 1 70 70 TRP CA C 13 58.162 0.050 . . . . . . . 334 W CA . 52254 1 240 . 1 . 1 70 70 TRP CB C 13 29.386 0.000 . . . . . . . 334 W CB . 52254 1 241 . 1 . 1 70 70 TRP N N 15 121.635 0.002 . . . . . . . 334 W N . 52254 1 242 . 1 . 1 71 71 GLY H H 1 8.200 0.004 . . . . . . . 335 G H . 52254 1 243 . 1 . 1 71 71 GLY CA C 13 45.821 0.037 . . . . . . . 335 G CA . 52254 1 244 . 1 . 1 71 71 GLY N N 15 109.258 0.002 . . . . . . . 335 G N . 52254 1 245 . 1 . 1 72 72 MET H H 1 7.944 0.003 . . . . . . . 336 M H . 52254 1 246 . 1 . 1 72 72 MET CA C 13 56.169 0.101 . . . . . . . 336 M CA . 52254 1 247 . 1 . 1 72 72 MET CB C 13 32.386 0.000 . . . . . . . 336 M CB . 52254 1 248 . 1 . 1 72 72 MET N N 15 119.691 0.000 . . . . . . . 336 M N . 52254 1 249 . 1 . 1 73 73 MET H H 1 8.146 0.006 . . . . . . . 337 M H . 52254 1 250 . 1 . 1 73 73 MET CA C 13 56.396 0.119 . . . . . . . 337 M CA . 52254 1 251 . 1 . 1 73 73 MET CB C 13 32.410 0.000 . . . . . . . 337 M CB . 52254 1 252 . 1 . 1 73 73 MET N N 15 119.403 0.001 . . . . . . . 337 M N . 52254 1 253 . 1 . 1 74 74 GLY H H 1 8.168 0.004 . . . . . . . 338 G H . 52254 1 254 . 1 . 1 74 74 GLY CA C 13 45.735 0.113 . . . . . . . 338 G CA . 52254 1 255 . 1 . 1 74 74 GLY N N 15 108.884 0.001 . . . . . . . 338 G N . 52254 1 256 . 1 . 1 75 75 MET H H 1 7.940 0.006 . . . . . . . 339 M H . 52254 1 257 . 1 . 1 75 75 MET CA C 13 56.207 0.059 . . . . . . . 339 M CA . 52254 1 258 . 1 . 1 75 75 MET CB C 13 32.845 0.000 . . . . . . . 339 M CB . 52254 1 259 . 1 . 1 75 75 MET N N 15 119.794 0.000 . . . . . . . 339 M N . 52254 1 260 . 1 . 1 76 76 LEU H H 1 8.056 0.004 . . . . . . . 340 L H . 52254 1 261 . 1 . 1 76 76 LEU CA C 13 55.695 0.013 . . . . . . . 340 L CA . 52254 1 262 . 1 . 1 76 76 LEU CB C 13 42.367 0.000 . . . . . . . 340 L CB . 52254 1 263 . 1 . 1 76 76 LEU N N 15 122.106 0.001 . . . . . . . 340 L N . 52254 1 264 . 1 . 1 77 77 ALA H H 1 8.096 0.002 . . . . . . . 341 A H . 52254 1 265 . 1 . 1 77 77 ALA CA C 13 53.214 0.073 . . . . . . . 341 A CA . 52254 1 266 . 1 . 1 77 77 ALA CB C 13 19.008 0.000 . . . . . . . 341 A CB . 52254 1 267 . 1 . 1 77 77 ALA N N 15 123.879 0.000 . . . . . . . 341 A N . 52254 1 268 . 1 . 1 78 78 SER H H 1 7.986 0.005 . . . . . . . 342 S H . 52254 1 269 . 1 . 1 78 78 SER CA C 13 58.902 0.116 . . . . . . . 342 S CA . 52254 1 270 . 1 . 1 78 78 SER CB C 13 63.800 0.000 . . . . . . . 342 S CB . 52254 1 271 . 1 . 1 78 78 SER N N 15 113.733 0.001 . . . . . . . 342 S N . 52254 1 272 . 1 . 1 79 79 GLN H H 1 8.088 0.006 . . . . . . . 343 Q H . 52254 1 273 . 1 . 1 79 79 GLN CA C 13 56.233 0.071 . . . . . . . 343 Q CA . 52254 1 274 . 1 . 1 79 79 GLN CB C 13 29.320 0.000 . . . . . . . 343 Q CB . 52254 1 275 . 1 . 1 79 79 GLN N N 15 121.379 0.002 . . . . . . . 343 Q N . 52254 1 276 . 1 . 1 80 80 GLN H H 1 8.131 0.005 . . . . . . . 344 Q H . 52254 1 277 . 1 . 1 80 80 GLN CA C 13 56.164 0.069 . . . . . . . 344 Q CA . 52254 1 278 . 1 . 1 80 80 GLN CB C 13 29.298 0.000 . . . . . . . 344 Q CB . 52254 1 279 . 1 . 1 80 80 GLN N N 15 120.234 0.003 . . . . . . . 344 Q N . 52254 1 280 . 1 . 1 81 81 ASN H H 1 8.307 0.003 . . . . . . . 345 N H . 52254 1 281 . 1 . 1 81 81 ASN CA C 13 53.388 0.034 . . . . . . . 345 N CA . 52254 1 282 . 1 . 1 81 81 ASN CB C 13 38.844 0.000 . . . . . . . 345 N CB . 52254 1 283 . 1 . 1 81 81 ASN N N 15 119.228 0.000 . . . . . . . 345 N N . 52254 1 284 . 1 . 1 82 82 GLN H H 1 8.263 0.005 . . . . . . . 346 Q H . 52254 1 285 . 1 . 1 82 82 GLN CA C 13 56.119 0.038 . . . . . . . 346 Q CA . 52254 1 286 . 1 . 1 82 82 GLN CB C 13 29.508 0.000 . . . . . . . 346 Q CB . 52254 1 287 . 1 . 1 82 82 GLN N N 15 120.667 0.001 . . . . . . . 346 Q N . 52254 1 288 . 1 . 1 83 83 SER H H 1 8.253 0.003 . . . . . . . 347 S H . 52254 1 289 . 1 . 1 83 83 SER CA C 13 58.474 0.038 . . . . . . . 347 S CA . 52254 1 290 . 1 . 1 83 83 SER CB C 13 64.057 0.000 . . . . . . . 347 S CB . 52254 1 291 . 1 . 1 83 83 SER N N 15 116.643 0.003 . . . . . . . 347 S N . 52254 1 292 . 1 . 1 84 84 GLY H H 1 8.106 0.004 . . . . . . . 348 G H . 52254 1 293 . 1 . 1 84 84 GLY CA C 13 44.691 0.000 . . . . . . . 348 G CA . 52254 1 294 . 1 . 1 84 84 GLY N N 15 110.506 0.001 . . . . . . . 348 G N . 52254 1 295 . 1 . 1 85 85 PRO CA C 13 63.476 0.053 . . . . . . . 349 P CA . 52254 1 296 . 1 . 1 85 85 PRO CB C 13 32.229 0.000 . . . . . . . 349 P CB . 52254 1 297 . 1 . 1 86 86 SER H H 1 8.367 0.004 . . . . . . . 350 S H . 52254 1 298 . 1 . 1 86 86 SER CA C 13 58.524 0.077 . . . . . . . 350 S CA . 52254 1 299 . 1 . 1 86 86 SER CB C 13 63.957 0.000 . . . . . . . 350 S CB . 52254 1 300 . 1 . 1 86 86 SER N N 15 115.916 0.001 . . . . . . . 350 S N . 52254 1 301 . 1 . 1 87 87 GLY H H 1 8.242 0.004 . . . . . . . 351 G H . 52254 1 302 . 1 . 1 87 87 GLY CA C 13 45.401 0.031 . . . . . . . 351 G CA . 52254 1 303 . 1 . 1 87 87 GLY N N 15 110.413 0.001 . . . . . . . 351 G N . 52254 1 304 . 1 . 1 88 88 ASN H H 1 8.198 0.009 . . . . . . . 352 N H . 52254 1 305 . 1 . 1 88 88 ASN CA C 13 53.246 0.095 . . . . . . . 352 N CA . 52254 1 306 . 1 . 1 88 88 ASN CB C 13 38.752 0.000 . . . . . . . 352 N CB . 52254 1 307 . 1 . 1 88 88 ASN N N 15 118.532 0.002 . . . . . . . 352 N N . 52254 1 308 . 1 . 1 89 89 ASN H H 1 8.356 0.008 . . . . . . . 353 N H . 52254 1 309 . 1 . 1 89 89 ASN CA C 13 53.464 0.059 . . . . . . . 353 N CA . 52254 1 310 . 1 . 1 89 89 ASN CB C 13 38.769 0.000 . . . . . . . 353 N CB . 52254 1 311 . 1 . 1 89 89 ASN N N 15 119.102 0.000 . . . . . . . 353 N N . 52254 1 312 . 1 . 1 90 90 GLN H H 1 8.277 0.007 . . . . . . . 354 Q H . 52254 1 313 . 1 . 1 90 90 GLN CA C 13 56.267 0.071 . . . . . . . 354 Q CA . 52254 1 314 . 1 . 1 90 90 GLN CB C 13 29.225 0.000 . . . . . . . 354 Q CB . 52254 1 315 . 1 . 1 90 90 GLN N N 15 120.042 0.001 . . . . . . . 354 Q N . 52254 1 316 . 1 . 1 91 91 ASN H H 1 8.344 0.002 . . . . . . . 355 N H . 52254 1 317 . 1 . 1 91 91 ASN CA C 13 53.464 0.036 . . . . . . . 355 N CA . 52254 1 318 . 1 . 1 91 91 ASN CB C 13 38.752 0.000 . . . . . . . 355 N CB . 52254 1 319 . 1 . 1 91 91 ASN N N 15 119.057 0.000 . . . . . . . 355 N N . 52254 1 320 . 1 . 1 92 92 GLN H H 1 8.275 0.004 . . . . . . . 356 Q H . 52254 1 321 . 1 . 1 92 92 GLN CA C 13 56.322 0.028 . . . . . . . 356 Q CA . 52254 1 322 . 1 . 1 92 92 GLN CB C 13 29.327 0.000 . . . . . . . 356 Q CB . 52254 1 323 . 1 . 1 92 92 GLN N N 15 120.060 0.004 . . . . . . . 356 Q N . 52254 1 324 . 1 . 1 93 93 GLY H H 1 8.317 0.008 . . . . . . . 357 G H . 52254 1 325 . 1 . 1 93 93 GLY CA C 13 45.402 0.027 . . . . . . . 357 G CA . 52254 1 326 . 1 . 1 93 93 GLY N N 15 109.286 0.001 . . . . . . . 357 G N . 52254 1 327 . 1 . 1 94 94 ASN H H 1 8.192 0.005 . . . . . . . 358 N H . 52254 1 328 . 1 . 1 94 94 ASN CA C 13 53.288 0.050 . . . . . . . 358 N CA . 52254 1 329 . 1 . 1 94 94 ASN CB C 13 38.802 0.000 . . . . . . . 358 N CB . 52254 1 330 . 1 . 1 94 94 ASN N N 15 118.489 0.000 . . . . . . . 358 N N . 52254 1 331 . 1 . 1 95 95 MET H H 1 8.205 0.003 . . . . . . . 359 M H . 52254 1 332 . 1 . 1 95 95 MET CA C 13 55.784 0.062 . . . . . . . 359 M CA . 52254 1 333 . 1 . 1 95 95 MET CB C 13 32.571 0.000 . . . . . . . 359 M CB . 52254 1 334 . 1 . 1 95 95 MET N N 15 120.419 0.003 . . . . . . . 359 M N . 52254 1 335 . 1 . 1 96 96 GLN H H 1 8.246 0.005 . . . . . . . 360 Q H . 52254 1 336 . 1 . 1 96 96 GLN CA C 13 55.991 0.037 . . . . . . . 360 Q CA . 52254 1 337 . 1 . 1 96 96 GLN CB C 13 29.256 0.000 . . . . . . . 360 Q CB . 52254 1 338 . 1 . 1 96 96 GLN N N 15 121.265 0.001 . . . . . . . 360 Q N . 52254 1 339 . 1 . 1 97 97 ARG H H 1 8.205 0.005 . . . . . . . 361 R H . 52254 1 340 . 1 . 1 97 97 ARG CA C 13 55.876 0.025 . . . . . . . 361 R CA . 52254 1 341 . 1 . 1 97 97 ARG CB C 13 31.095 0.000 . . . . . . . 361 R CB . 52254 1 342 . 1 . 1 97 97 ARG N N 15 122.419 0.002 . . . . . . . 361 R N . 52254 1 343 . 1 . 1 98 98 GLU H H 1 8.338 0.004 . . . . . . . 362 E H . 52254 1 344 . 1 . 1 98 98 GLU CA C 13 54.431 0.000 . . . . . . . 362 E CA . 52254 1 345 . 1 . 1 98 98 GLU N N 15 123.246 0.001 . . . . . . . 362 E N . 52254 1 346 . 1 . 1 99 99 PRO CA C 13 63.518 0.023 . . . . . . . 363 P CA . 52254 1 347 . 1 . 1 99 99 PRO CB C 13 32.183 0.000 . . . . . . . 363 P CB . 52254 1 348 . 1 . 1 100 100 ASN H H 1 8.396 0.003 . . . . . . . 364 N H . 52254 1 349 . 1 . 1 100 100 ASN CA C 13 53.338 0.100 . . . . . . . 364 N CA . 52254 1 350 . 1 . 1 100 100 ASN CB C 13 38.660 0.000 . . . . . . . 364 N CB . 52254 1 351 . 1 . 1 100 100 ASN N N 15 117.931 0.000 . . . . . . . 364 N N . 52254 1 352 . 1 . 1 101 101 GLN H H 1 8.132 0.004 . . . . . . . 365 Q H . 52254 1 353 . 1 . 1 101 101 GLN CA C 13 55.929 0.075 . . . . . . . 365 Q CA . 52254 1 354 . 1 . 1 101 101 GLN CB C 13 29.515 0.000 . . . . . . . 365 Q CB . 52254 1 355 . 1 . 1 101 101 GLN N N 15 120.671 0.001 . . . . . . . 365 Q N . 52254 1 356 . 1 . 1 102 102 ALA H H 1 8.143 0.004 . . . . . . . 366 A H . 52254 1 357 . 1 . 1 102 102 ALA CA C 13 52.613 0.043 . . . . . . . 366 A CA . 52254 1 358 . 1 . 1 102 102 ALA CB C 13 19.274 0.000 . . . . . . . 366 A CB . 52254 1 359 . 1 . 1 102 102 ALA N N 15 124.811 0.001 . . . . . . . 366 A N . 52254 1 360 . 1 . 1 103 103 PHE H H 1 8.067 0.005 . . . . . . . 367 F H . 52254 1 361 . 1 . 1 103 103 PHE CA C 13 57.848 0.071 . . . . . . . 367 F CA . 52254 1 362 . 1 . 1 103 103 PHE CB C 13 39.579 0.000 . . . . . . . 367 F CB . 52254 1 363 . 1 . 1 103 103 PHE N N 15 119.395 0.001 . . . . . . . 367 F N . 52254 1 364 . 1 . 1 104 104 GLY H H 1 8.180 0.005 . . . . . . . 368 G H . 52254 1 365 . 1 . 1 104 104 GLY CA C 13 45.348 0.028 . . . . . . . 368 G CA . 52254 1 366 . 1 . 1 104 104 GLY N N 15 110.692 0.001 . . . . . . . 368 G N . 52254 1 367 . 1 . 1 105 105 SER H H 1 8.123 0.004 . . . . . . . 369 S H . 52254 1 368 . 1 . 1 105 105 SER CA C 13 58.584 0.043 . . . . . . . 369 S CA . 52254 1 369 . 1 . 1 105 105 SER CB C 13 63.921 0.000 . . . . . . . 369 S CB . 52254 1 370 . 1 . 1 105 105 SER N N 15 115.566 0.002 . . . . . . . 369 S N . 52254 1 371 . 1 . 1 106 106 GLY H H 1 8.380 0.004 . . . . . . . 370 G H . 52254 1 372 . 1 . 1 106 106 GLY CA C 13 45.396 0.072 . . . . . . . 370 G CA . 52254 1 373 . 1 . 1 106 106 GLY N N 15 110.667 0.002 . . . . . . . 370 G N . 52254 1 374 . 1 . 1 107 107 ASN H H 1 8.188 0.005 . . . . . . . 371 N H . 52254 1 375 . 1 . 1 107 107 ASN CA C 13 53.395 0.069 . . . . . . . 371 N CA . 52254 1 376 . 1 . 1 107 107 ASN CB C 13 38.642 0.000 . . . . . . . 371 N CB . 52254 1 377 . 1 . 1 107 107 ASN N N 15 118.480 0.003 . . . . . . . 371 N N . 52254 1 378 . 1 . 1 108 108 ASN H H 1 8.327 0.002 . . . . . . . 372 N H . 52254 1 379 . 1 . 1 108 108 ASN CA C 13 53.577 0.033 . . . . . . . 372 N CA . 52254 1 380 . 1 . 1 108 108 ASN CB C 13 38.693 0.000 . . . . . . . 372 N CB . 52254 1 381 . 1 . 1 108 108 ASN N N 15 119.282 0.001 . . . . . . . 372 N N . 52254 1 382 . 1 . 1 109 109 SER H H 1 8.108 0.006 . . . . . . . 373 S H . 52254 1 383 . 1 . 1 109 109 SER CA C 13 58.772 0.076 . . . . . . . 373 S CA . 52254 1 384 . 1 . 1 109 109 SER CB C 13 63.621 0.000 . . . . . . . 373 S CB . 52254 1 385 . 1 . 1 109 109 SER N N 15 115.743 0.002 . . . . . . . 373 S N . 52254 1 386 . 1 . 1 110 110 TYR H H 1 8.098 0.005 . . . . . . . 374 Y H . 52254 1 387 . 1 . 1 110 110 TYR CA C 13 57.989 0.052 . . . . . . . 374 Y CA . 52254 1 388 . 1 . 1 110 110 TYR CB C 13 38.672 0.000 . . . . . . . 374 Y CB . 52254 1 389 . 1 . 1 110 110 TYR N N 15 122.016 0.028 . . . . . . . 374 Y N . 52254 1 390 . 1 . 1 111 111 SER H H 1 8.119 0.004 . . . . . . . 375 S H . 52254 1 391 . 1 . 1 111 111 SER CA C 13 58.357 0.071 . . . . . . . 375 S CA . 52254 1 392 . 1 . 1 111 111 SER CB C 13 63.924 0.000 . . . . . . . 375 S CB . 52254 1 393 . 1 . 1 111 111 SER N N 15 117.912 0.003 . . . . . . . 375 S N . 52254 1 394 . 1 . 1 112 112 GLY H H 1 7.775 0.004 . . . . . . . 376 G H . 52254 1 395 . 1 . 1 112 112 GLY CA C 13 45.345 0.016 . . . . . . . 376 G CA . 52254 1 396 . 1 . 1 112 112 GLY N N 15 110.409 0.004 . . . . . . . 376 G N . 52254 1 397 . 1 . 1 113 113 SER H H 1 8.096 0.008 . . . . . . . 377 S H . 52254 1 398 . 1 . 1 113 113 SER CA C 13 58.552 0.062 . . . . . . . 377 S CA . 52254 1 399 . 1 . 1 113 113 SER CB C 13 63.713 0.000 . . . . . . . 377 S CB . 52254 1 400 . 1 . 1 113 113 SER N N 15 115.329 0.001 . . . . . . . 377 S N . 52254 1 401 . 1 . 1 114 114 ASN H H 1 8.403 0.007 . . . . . . . 378 N H . 52254 1 402 . 1 . 1 114 114 ASN CA C 13 53.241 0.115 . . . . . . . 378 N CA . 52254 1 403 . 1 . 1 114 114 ASN CB C 13 38.803 0.000 . . . . . . . 378 N CB . 52254 1 404 . 1 . 1 114 114 ASN N N 15 120.803 0.004 . . . . . . . 378 N N . 52254 1 405 . 1 . 1 115 115 SER H H 1 8.180 0.003 . . . . . . . 379 S H . 52254 1 406 . 1 . 1 115 115 SER CA C 13 58.767 0.050 . . . . . . . 379 S CA . 52254 1 407 . 1 . 1 115 115 SER CB C 13 63.922 0.000 . . . . . . . 379 S CB . 52254 1 408 . 1 . 1 115 115 SER N N 15 116.072 0.003 . . . . . . . 379 S N . 52254 1 409 . 1 . 1 116 116 GLY H H 1 8.286 0.004 . . . . . . . 380 G H . 52254 1 410 . 1 . 1 116 116 GLY CA C 13 45.371 0.024 . . . . . . . 380 G CA . 52254 1 411 . 1 . 1 116 116 GLY N N 15 110.779 0.003 . . . . . . . 380 G N . 52254 1 412 . 1 . 1 117 117 ALA H H 1 7.881 0.004 . . . . . . . 381 A H . 52254 1 413 . 1 . 1 117 117 ALA CA C 13 52.432 0.035 . . . . . . . 381 A CA . 52254 1 414 . 1 . 1 117 117 ALA CB C 13 19.367 0.000 . . . . . . . 381 A CB . 52254 1 415 . 1 . 1 117 117 ALA N N 15 123.531 0.001 . . . . . . . 381 A N . 52254 1 416 . 1 . 1 118 118 ALA H H 1 8.051 0.002 . . . . . . . 382 A H . 52254 1 417 . 1 . 1 118 118 ALA CA C 13 52.378 0.038 . . . . . . . 382 A CA . 52254 1 418 . 1 . 1 118 118 ALA CB C 13 19.192 0.000 . . . . . . . 382 A CB . 52254 1 419 . 1 . 1 118 118 ALA N N 15 123.068 0.001 . . . . . . . 382 A N . 52254 1 420 . 1 . 1 119 119 ILE H H 1 7.872 0.005 . . . . . . . 383 I H . 52254 1 421 . 1 . 1 119 119 ILE CA C 13 61.249 0.073 . . . . . . . 383 I CA . 52254 1 422 . 1 . 1 119 119 ILE CB C 13 38.682 0.000 . . . . . . . 383 I CB . 52254 1 423 . 1 . 1 119 119 ILE N N 15 119.581 0.002 . . . . . . . 383 I N . 52254 1 424 . 1 . 1 120 120 GLY H H 1 8.190 0.004 . . . . . . . 384 G H . 52254 1 425 . 1 . 1 120 120 GLY CA C 13 45.263 0.027 . . . . . . . 384 G CA . 52254 1 426 . 1 . 1 120 120 GLY N N 15 112.332 0.001 . . . . . . . 384 G N . 52254 1 427 . 1 . 1 121 121 TRP H H 1 7.947 0.004 . . . . . . . 385 W H . 52254 1 428 . 1 . 1 121 121 TRP CA C 13 57.751 0.119 . . . . . . . 385 W CA . 52254 1 429 . 1 . 1 121 121 TRP CB C 13 29.725 0.000 . . . . . . . 385 W CB . 52254 1 430 . 1 . 1 121 121 TRP N N 15 121.225 0.002 . . . . . . . 385 W N . 52254 1 431 . 1 . 1 122 122 GLY H H 1 8.181 0.005 . . . . . . . 386 G H . 52254 1 432 . 1 . 1 122 122 GLY CA C 13 45.416 0.097 . . . . . . . 386 G CA . 52254 1 433 . 1 . 1 122 122 GLY N N 15 110.695 0.003 . . . . . . . 386 G N . 52254 1 434 . 1 . 1 123 123 SER H H 1 7.998 0.003 . . . . . . . 387 S H . 52254 1 435 . 1 . 1 123 123 SER CA C 13 58.518 0.057 . . . . . . . 387 S CA . 52254 1 436 . 1 . 1 123 123 SER CB C 13 63.836 0.000 . . . . . . . 387 S CB . 52254 1 437 . 1 . 1 123 123 SER N N 15 115.650 0.004 . . . . . . . 387 S N . 52254 1 438 . 1 . 1 124 124 ALA H H 1 8.272 0.005 . . . . . . . 388 A H . 52254 1 439 . 1 . 1 124 124 ALA CA C 13 52.723 0.044 . . . . . . . 388 A CA . 52254 1 440 . 1 . 1 124 124 ALA CB C 13 19.297 0.000 . . . . . . . 388 A CB . 52254 1 441 . 1 . 1 124 124 ALA N N 15 125.718 0.001 . . . . . . . 388 A N . 52254 1 442 . 1 . 1 125 125 SER H H 1 8.108 0.004 . . . . . . . 389 S H . 52254 1 443 . 1 . 1 125 125 SER CA C 13 58.565 0.048 . . . . . . . 389 S CA . 52254 1 444 . 1 . 1 125 125 SER CB C 13 63.884 0.000 . . . . . . . 389 S CB . 52254 1 445 . 1 . 1 125 125 SER N N 15 114.480 0.000 . . . . . . . 389 S N . 52254 1 446 . 1 . 1 126 126 ASN H H 1 8.215 0.005 . . . . . . . 390 N H . 52254 1 447 . 1 . 1 126 126 ASN CA C 13 53.184 0.073 . . . . . . . 390 N CA . 52254 1 448 . 1 . 1 126 126 ASN CB C 13 38.810 0.000 . . . . . . . 390 N CB . 52254 1 449 . 1 . 1 126 126 ASN N N 15 120.538 0.004 . . . . . . . 390 N N . 52254 1 450 . 1 . 1 127 127 ALA H H 1 8.105 0.007 . . . . . . . 391 A H . 52254 1 451 . 1 . 1 127 127 ALA CA C 13 53.065 0.080 . . . . . . . 391 A CA . 52254 1 452 . 1 . 1 127 127 ALA CB C 13 19.021 0.000 . . . . . . . 391 A CB . 52254 1 453 . 1 . 1 127 127 ALA N N 15 124.064 0.000 . . . . . . . 391 A N . 52254 1 454 . 1 . 1 128 128 GLY H H 1 8.209 0.003 . . . . . . . 392 G H . 52254 1 455 . 1 . 1 128 128 GLY CA C 13 45.309 0.036 . . . . . . . 392 G CA . 52254 1 456 . 1 . 1 128 128 GLY N N 15 107.890 0.004 . . . . . . . 392 G N . 52254 1 457 . 1 . 1 129 129 SER H H 1 8.094 0.005 . . . . . . . 393 S H . 52254 1 458 . 1 . 1 129 129 SER CA C 13 58.538 0.060 . . . . . . . 393 S CA . 52254 1 459 . 1 . 1 129 129 SER CB C 13 63.988 0.000 . . . . . . . 393 S CB . 52254 1 460 . 1 . 1 129 129 SER N N 15 115.415 0.000 . . . . . . . 393 S N . 52254 1 461 . 1 . 1 130 130 GLY H H 1 8.379 0.003 . . . . . . . 394 G H . 52254 1 462 . 1 . 1 130 130 GLY CA C 13 45.348 0.057 . . . . . . . 394 G CA . 52254 1 463 . 1 . 1 130 130 GLY N N 15 110.962 0.002 . . . . . . . 394 G N . 52254 1 464 . 1 . 1 131 131 SER H H 1 8.137 0.006 . . . . . . . 395 S H . 52254 1 465 . 1 . 1 131 131 SER CA C 13 58.744 0.119 . . . . . . . 395 S CA . 52254 1 466 . 1 . 1 131 131 SER CB C 13 63.808 0.000 . . . . . . . 395 S CB . 52254 1 467 . 1 . 1 131 131 SER N N 15 115.583 0.001 . . . . . . . 395 S N . 52254 1 468 . 1 . 1 132 132 GLY H H 1 8.297 0.003 . . . . . . . 396 G H . 52254 1 469 . 1 . 1 132 132 GLY CA C 13 45.246 0.045 . . . . . . . 396 G CA . 52254 1 470 . 1 . 1 132 132 GLY N N 15 110.507 0.009 . . . . . . . 396 G N . 52254 1 471 . 1 . 1 133 133 PHE H H 1 8.031 0.004 . . . . . . . 397 F H . 52254 1 472 . 1 . 1 133 133 PHE CA C 13 58.015 0.066 . . . . . . . 397 F CA . 52254 1 473 . 1 . 1 133 133 PHE CB C 13 39.549 0.000 . . . . . . . 397 F CB . 52254 1 474 . 1 . 1 133 133 PHE N N 15 120.296 0.002 . . . . . . . 397 F N . 52254 1 475 . 1 . 1 134 134 ASN H H 1 8.336 0.006 . . . . . . . 398 N H . 52254 1 476 . 1 . 1 134 134 ASN CA C 13 53.114 0.051 . . . . . . . 398 N CA . 52254 1 477 . 1 . 1 134 134 ASN CB C 13 38.782 0.000 . . . . . . . 398 N CB . 52254 1 478 . 1 . 1 134 134 ASN N N 15 121.562 0.002 . . . . . . . 398 N N . 52254 1 479 . 1 . 1 135 135 GLY H H 1 7.707 0.005 . . . . . . . 399 G H . 52254 1 480 . 1 . 1 135 135 GLY CA C 13 45.472 0.085 . . . . . . . 399 G CA . 52254 1 481 . 1 . 1 135 135 GLY N N 15 108.513 0.001 . . . . . . . 399 G N . 52254 1 482 . 1 . 1 136 136 GLY H H 1 8.023 0.005 . . . . . . . 400 G H . 52254 1 483 . 1 . 1 136 136 GLY CA C 13 45.133 0.043 . . . . . . . 400 G CA . 52254 1 484 . 1 . 1 136 136 GLY N N 15 108.311 0.004 . . . . . . . 400 G N . 52254 1 485 . 1 . 1 137 137 PHE H H 1 8.038 0.004 . . . . . . . 401 F H . 52254 1 486 . 1 . 1 137 137 PHE CA C 13 58.218 0.117 . . . . . . . 401 F CA . 52254 1 487 . 1 . 1 137 137 PHE CB C 13 39.647 0.000 . . . . . . . 401 F CB . 52254 1 488 . 1 . 1 137 137 PHE N N 15 119.967 0.001 . . . . . . . 401 F N . 52254 1 489 . 1 . 1 138 138 GLY H H 1 8.293 0.004 . . . . . . . 402 G H . 52254 1 490 . 1 . 1 138 138 GLY CA C 13 45.331 0.032 . . . . . . . 402 G CA . 52254 1 491 . 1 . 1 138 138 GLY N N 15 110.787 0.000 . . . . . . . 402 G N . 52254 1 492 . 1 . 1 139 139 SER H H 1 8.092 0.006 . . . . . . . 403 S H . 52254 1 493 . 1 . 1 139 139 SER CA C 13 58.463 0.070 . . . . . . . 403 S CA . 52254 1 494 . 1 . 1 139 139 SER CB C 13 64.049 0.000 . . . . . . . 403 S CB . 52254 1 495 . 1 . 1 139 139 SER N N 15 115.576 0.002 . . . . . . . 403 S N . 52254 1 496 . 1 . 1 140 140 SER H H 1 8.316 0.003 . . . . . . . 404 S H . 52254 1 497 . 1 . 1 140 140 SER CA C 13 58.633 0.068 . . . . . . . 404 S CA . 52254 1 498 . 1 . 1 140 140 SER CB C 13 63.769 0.000 . . . . . . . 404 S CB . 52254 1 499 . 1 . 1 140 140 SER N N 15 117.637 0.003 . . . . . . . 404 S N . 52254 1 500 . 1 . 1 141 141 MET H H 1 8.270 0.004 . . . . . . . 405 M H . 52254 1 501 . 1 . 1 141 141 MET CA C 13 55.847 0.055 . . . . . . . 405 M CA . 52254 1 502 . 1 . 1 141 141 MET CB C 13 32.540 0.000 . . . . . . . 405 M CB . 52254 1 503 . 1 . 1 141 141 MET N N 15 121.769 0.004 . . . . . . . 405 M N . 52254 1 504 . 1 . 1 142 142 ASP H H 1 8.117 0.004 . . . . . . . 406 D H . 52254 1 505 . 1 . 1 142 142 ASP CA C 13 54.361 0.050 . . . . . . . 406 D CA . 52254 1 506 . 1 . 1 142 142 ASP CB C 13 41.194 0.000 . . . . . . . 406 D CB . 52254 1 507 . 1 . 1 142 142 ASP N N 15 121.005 0.001 . . . . . . . 406 D N . 52254 1 508 . 1 . 1 143 143 SER H H 1 8.124 0.004 . . . . . . . 407 S H . 52254 1 509 . 1 . 1 143 143 SER CA C 13 58.996 0.066 . . . . . . . 407 S CA . 52254 1 510 . 1 . 1 143 143 SER CB C 13 63.679 0.000 . . . . . . . 407 S CB . 52254 1 511 . 1 . 1 143 143 SER N N 15 116.629 0.001 . . . . . . . 407 S N . 52254 1 512 . 1 . 1 144 144 LYS H H 1 8.193 0.004 . . . . . . . 408 K H . 52254 1 513 . 1 . 1 144 144 LYS CA C 13 56.575 0.019 . . . . . . . 408 K CA . 52254 1 514 . 1 . 1 144 144 LYS CB C 13 32.551 0.000 . . . . . . . 408 K CB . 52254 1 515 . 1 . 1 144 144 LYS N N 15 122.568 0.001 . . . . . . . 408 K N . 52254 1 516 . 1 . 1 145 145 SER H H 1 8.090 0.004 . . . . . . . 409 S H . 52254 1 517 . 1 . 1 145 145 SER CA C 13 58.587 0.089 . . . . . . . 409 S CA . 52254 1 518 . 1 . 1 145 145 SER CB C 13 63.983 0.000 . . . . . . . 409 S CB . 52254 1 519 . 1 . 1 145 145 SER N N 15 116.156 0.001 . . . . . . . 409 S N . 52254 1 520 . 1 . 1 146 146 SER H H 1 8.177 0.005 . . . . . . . 410 S H . 52254 1 521 . 1 . 1 146 146 SER CA C 13 58.635 0.147 . . . . . . . 410 S CA . 52254 1 522 . 1 . 1 146 146 SER CB C 13 63.914 0.000 . . . . . . . 410 S CB . 52254 1 523 . 1 . 1 146 146 SER N N 15 117.522 0.003 . . . . . . . 410 S N . 52254 1 524 . 1 . 1 147 147 GLY H H 1 8.192 0.003 . . . . . . . 411 G H . 52254 1 525 . 1 . 1 147 147 GLY CA C 13 45.314 0.028 . . . . . . . 411 G CA . 52254 1 526 . 1 . 1 147 147 GLY N N 15 110.325 0.001 . . . . . . . 411 G N . 52254 1 527 . 1 . 1 148 148 TRP H H 1 7.919 0.005 . . . . . . . 412 W H . 52254 1 528 . 1 . 1 148 148 TRP CA C 13 57.602 0.012 . . . . . . . 412 W CA . 52254 1 529 . 1 . 1 148 148 TRP CB C 13 29.641 0.000 . . . . . . . 412 W CB . 52254 1 530 . 1 . 1 148 148 TRP N N 15 120.938 0.002 . . . . . . . 412 W N . 52254 1 531 . 1 . 1 149 149 GLY H H 1 8.145 0.004 . . . . . . . 413 G H . 52254 1 532 . 1 . 1 149 149 GLY CA C 13 45.408 0.073 . . . . . . . 413 G CA . 52254 1 533 . 1 . 1 149 149 GLY N N 15 111.531 0.001 . . . . . . . 413 G N . 52254 1 534 . 1 . 1 150 150 MET H H 1 7.552 0.005 . . . . . . . 414 M H . 52254 1 535 . 1 . 1 150 150 MET CA C 13 56.862 0.000 . . . . . . . 414 M CA . 52254 1 536 . 1 . 1 150 150 MET N N 15 124.589 0.004 . . . . . . . 414 M N . 52254 1 stop_ save_