data_52369 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52369 _Entry.Title ; TDP-43 W334G/W385G/W412G ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-03-27 _Entry.Accession_date 2024-03-27 _Entry.Last_release_date 2024-03-27 _Entry.Original_release_date 2024-03-27 _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 1 _Entry.Generated_software_label $software_1 _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 Guan-Wei Wu . . . . 52369 2 Yu-Hao Lin . . . . 52369 3 Jie-rong Huang . . . . 52369 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52369 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 406 52369 '15N chemical shifts' 144 52369 '1H chemical shifts' 145 52369 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 1 . . 2024-12-26 . original BMRB . 52369 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52369 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39358890 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; TDP-43 Amyloid Fibril Formation via Phase Separation-Related and -Unrelated Pathways ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Neurosci.' _Citation.Journal_name_full 'ACS chemical neuroscience' _Citation.Journal_volume 15 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1948-7193 _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 3767 _Citation.Page_last 3775 _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 Pin-Han Lin P. H. . . 52369 1 2 Guan-Wei Wu G. W. . . 52369 1 3 Yu-Hao Lin Y. H. . . 52369 1 4 Jing-Rou Huang J. R. . . 52369 1 5 U-Ser Jeng U. S. . . 52369 1 6 Wei-Min Liu W. M. . . 52369 1 7 Jie-Rong Huang J. R. . . 52369 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52369 _Assembly.ID 1 _Assembly.Name 'TDP-43 D3W' _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 no _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 . _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 'TDP-43 D3W' 1 $entity_1 . . yes native no no . . . 52369 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52369 _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 ; MASHHHHHHGSSNRQLERSG RFGGNPGGFGNQGGFGNSRG GGAGLGNNQGSNMGGGMNFG AFSINPAMMAAAQAALQSSG GMMGMLASQQNQSGPSGNNQ NQGNMQREPNQAFGSGNNSY SGSNSGAAIGGGSASNAGSG SGFNGGFGSSMDSKSSGGGM ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _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 160 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details n/a _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes BMRB 26728 . TDP-43-C . . . . . . . . . . . . . . 52369 1 stop_ 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 1 255 MET . 52369 1 2 256 ALA . 52369 1 3 257 SER . 52369 1 4 258 HIS . 52369 1 5 259 HIS . 52369 1 6 260 HIS . 52369 1 7 261 HIS . 52369 1 8 262 HIS . 52369 1 9 263 HIS . 52369 1 10 264 GLY . 52369 1 11 265 SER . 52369 1 12 266 SER . 52369 1 13 267 ASN . 52369 1 14 268 ARG . 52369 1 15 269 GLN . 52369 1 16 270 LEU . 52369 1 17 271 GLU . 52369 1 18 272 ARG . 52369 1 19 273 SER . 52369 1 20 274 GLY . 52369 1 21 275 ARG . 52369 1 22 276 PHE . 52369 1 23 277 GLY . 52369 1 24 278 GLY . 52369 1 25 279 ASN . 52369 1 26 280 PRO . 52369 1 27 281 GLY . 52369 1 28 282 GLY . 52369 1 29 283 PHE . 52369 1 30 284 GLY . 52369 1 31 285 ASN . 52369 1 32 286 GLN . 52369 1 33 287 GLY . 52369 1 34 288 GLY . 52369 1 35 289 PHE . 52369 1 36 290 GLY . 52369 1 37 291 ASN . 52369 1 38 292 SER . 52369 1 39 293 ARG . 52369 1 40 294 GLY . 52369 1 41 295 GLY . 52369 1 42 296 GLY . 52369 1 43 297 ALA . 52369 1 44 298 GLY . 52369 1 45 299 LEU . 52369 1 46 300 GLY . 52369 1 47 301 ASN . 52369 1 48 302 ASN . 52369 1 49 303 GLN . 52369 1 50 304 GLY . 52369 1 51 305 SER . 52369 1 52 306 ASN . 52369 1 53 307 MET . 52369 1 54 308 GLY . 52369 1 55 309 GLY . 52369 1 56 310 GLY . 52369 1 57 311 MET . 52369 1 58 312 ASN . 52369 1 59 313 PHE . 52369 1 60 314 GLY . 52369 1 61 315 ALA . 52369 1 62 316 PHE . 52369 1 63 317 SER . 52369 1 64 318 ILE . 52369 1 65 319 ASN . 52369 1 66 320 PRO . 52369 1 67 321 ALA . 52369 1 68 322 MET . 52369 1 69 323 MET . 52369 1 70 324 ALA . 52369 1 71 325 ALA . 52369 1 72 326 ALA . 52369 1 73 327 GLN . 52369 1 74 328 ALA . 52369 1 75 329 ALA . 52369 1 76 330 LEU . 52369 1 77 331 GLN . 52369 1 78 332 SER . 52369 1 79 333 SER . 52369 1 80 334 GLY . 52369 1 81 335 GLY . 52369 1 82 336 MET . 52369 1 83 337 MET . 52369 1 84 338 GLY . 52369 1 85 339 MET . 52369 1 86 340 LEU . 52369 1 87 341 ALA . 52369 1 88 342 SER . 52369 1 89 343 GLN . 52369 1 90 344 GLN . 52369 1 91 345 ASN . 52369 1 92 346 GLN . 52369 1 93 347 SER . 52369 1 94 348 GLY . 52369 1 95 349 PRO . 52369 1 96 350 SER . 52369 1 97 351 GLY . 52369 1 98 352 ASN . 52369 1 99 353 ASN . 52369 1 100 354 GLN . 52369 1 101 355 ASN . 52369 1 102 356 GLN . 52369 1 103 357 GLY . 52369 1 104 358 ASN . 52369 1 105 359 MET . 52369 1 106 360 GLN . 52369 1 107 361 ARG . 52369 1 108 362 GLU . 52369 1 109 363 PRO . 52369 1 110 364 ASN . 52369 1 111 365 GLN . 52369 1 112 366 ALA . 52369 1 113 367 PHE . 52369 1 114 368 GLY . 52369 1 115 369 SER . 52369 1 116 370 GLY . 52369 1 117 371 ASN . 52369 1 118 372 ASN . 52369 1 119 373 SER . 52369 1 120 374 TYR . 52369 1 121 375 SER . 52369 1 122 376 GLY . 52369 1 123 377 SER . 52369 1 124 378 ASN . 52369 1 125 379 SER . 52369 1 126 380 GLY . 52369 1 127 381 ALA . 52369 1 128 382 ALA . 52369 1 129 383 ILE . 52369 1 130 384 GLY . 52369 1 131 385 GLY . 52369 1 132 386 GLY . 52369 1 133 387 SER . 52369 1 134 388 ALA . 52369 1 135 389 SER . 52369 1 136 390 ASN . 52369 1 137 391 ALA . 52369 1 138 392 GLY . 52369 1 139 393 SER . 52369 1 140 394 GLY . 52369 1 141 395 SER . 52369 1 142 396 GLY . 52369 1 143 397 PHE . 52369 1 144 398 ASN . 52369 1 145 399 GLY . 52369 1 146 400 GLY . 52369 1 147 401 PHE . 52369 1 148 402 GLY . 52369 1 149 403 SER . 52369 1 150 404 SER . 52369 1 151 405 MET . 52369 1 152 406 ASP . 52369 1 153 407 SER . 52369 1 154 408 LYS . 52369 1 155 409 SER . 52369 1 156 410 SER . 52369 1 157 411 GLY . 52369 1 158 412 GLY . 52369 1 159 413 GLY . 52369 1 160 414 MET . 52369 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 . MET 1 1 52369 1 . ALA 2 2 52369 1 . SER 3 3 52369 1 . HIS 4 4 52369 1 . HIS 5 5 52369 1 . HIS 6 6 52369 1 . HIS 7 7 52369 1 . HIS 8 8 52369 1 . HIS 9 9 52369 1 . GLY 10 10 52369 1 . SER 11 11 52369 1 . SER 12 12 52369 1 . ASN 13 13 52369 1 . ARG 14 14 52369 1 . GLN 15 15 52369 1 . LEU 16 16 52369 1 . GLU 17 17 52369 1 . ARG 18 18 52369 1 . SER 19 19 52369 1 . GLY 20 20 52369 1 . ARG 21 21 52369 1 . PHE 22 22 52369 1 . GLY 23 23 52369 1 . GLY 24 24 52369 1 . ASN 25 25 52369 1 . PRO 26 26 52369 1 . GLY 27 27 52369 1 . GLY 28 28 52369 1 . PHE 29 29 52369 1 . GLY 30 30 52369 1 . ASN 31 31 52369 1 . GLN 32 32 52369 1 . GLY 33 33 52369 1 . GLY 34 34 52369 1 . PHE 35 35 52369 1 . GLY 36 36 52369 1 . ASN 37 37 52369 1 . SER 38 38 52369 1 . ARG 39 39 52369 1 . GLY 40 40 52369 1 . GLY 41 41 52369 1 . GLY 42 42 52369 1 . ALA 43 43 52369 1 . GLY 44 44 52369 1 . LEU 45 45 52369 1 . GLY 46 46 52369 1 . ASN 47 47 52369 1 . ASN 48 48 52369 1 . GLN 49 49 52369 1 . GLY 50 50 52369 1 . SER 51 51 52369 1 . ASN 52 52 52369 1 . MET 53 53 52369 1 . GLY 54 54 52369 1 . GLY 55 55 52369 1 . GLY 56 56 52369 1 . MET 57 57 52369 1 . ASN 58 58 52369 1 . PHE 59 59 52369 1 . GLY 60 60 52369 1 . ALA 61 61 52369 1 . PHE 62 62 52369 1 . SER 63 63 52369 1 . ILE 64 64 52369 1 . ASN 65 65 52369 1 . PRO 66 66 52369 1 . ALA 67 67 52369 1 . MET 68 68 52369 1 . MET 69 69 52369 1 . ALA 70 70 52369 1 . ALA 71 71 52369 1 . ALA 72 72 52369 1 . GLN 73 73 52369 1 . ALA 74 74 52369 1 . ALA 75 75 52369 1 . LEU 76 76 52369 1 . GLN 77 77 52369 1 . SER 78 78 52369 1 . SER 79 79 52369 1 . GLY 80 80 52369 1 . GLY 81 81 52369 1 . MET 82 82 52369 1 . MET 83 83 52369 1 . GLY 84 84 52369 1 . MET 85 85 52369 1 . LEU 86 86 52369 1 . ALA 87 87 52369 1 . SER 88 88 52369 1 . GLN 89 89 52369 1 . GLN 90 90 52369 1 . ASN 91 91 52369 1 . GLN 92 92 52369 1 . SER 93 93 52369 1 . GLY 94 94 52369 1 . PRO 95 95 52369 1 . SER 96 96 52369 1 . GLY 97 97 52369 1 . ASN 98 98 52369 1 . ASN 99 99 52369 1 . GLN 100 100 52369 1 . ASN 101 101 52369 1 . GLN 102 102 52369 1 . GLY 103 103 52369 1 . ASN 104 104 52369 1 . MET 105 105 52369 1 . GLN 106 106 52369 1 . ARG 107 107 52369 1 . GLU 108 108 52369 1 . PRO 109 109 52369 1 . ASN 110 110 52369 1 . GLN 111 111 52369 1 . ALA 112 112 52369 1 . PHE 113 113 52369 1 . GLY 114 114 52369 1 . SER 115 115 52369 1 . GLY 116 116 52369 1 . ASN 117 117 52369 1 . ASN 118 118 52369 1 . SER 119 119 52369 1 . TYR 120 120 52369 1 . SER 121 121 52369 1 . GLY 122 122 52369 1 . SER 123 123 52369 1 . ASN 124 124 52369 1 . SER 125 125 52369 1 . GLY 126 126 52369 1 . ALA 127 127 52369 1 . ALA 128 128 52369 1 . ILE 129 129 52369 1 . GLY 130 130 52369 1 . GLY 131 131 52369 1 . GLY 132 132 52369 1 . SER 133 133 52369 1 . ALA 134 134 52369 1 . SER 135 135 52369 1 . ASN 136 136 52369 1 . ALA 137 137 52369 1 . GLY 138 138 52369 1 . SER 139 139 52369 1 . GLY 140 140 52369 1 . SER 141 141 52369 1 . GLY 142 142 52369 1 . PHE 143 143 52369 1 . ASN 144 144 52369 1 . GLY 145 145 52369 1 . GLY 146 146 52369 1 . PHE 147 147 52369 1 . GLY 148 148 52369 1 . SER 149 149 52369 1 . SER 150 150 52369 1 . MET 151 151 52369 1 . ASP 152 152 52369 1 . SER 153 153 52369 1 . LYS 154 154 52369 1 . SER 155 155 52369 1 . SER 156 156 52369 1 . GLY 157 157 52369 1 . GLY 158 158 52369 1 . GLY 159 159 52369 1 . MET 160 160 52369 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 52369 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52369 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 52369 _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 . . . plasmid . . pET21 . . . 52369 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52369 _Sample.ID 1 _Sample.Name 'TDP-43 D3W' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'TDP-43 D3W' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 52369 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 52369 _Sample_condition_list.ID 1 _Sample_condition_list.Name Standard _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' 0.02 . M 52369 1 pH 6 . pH 52369 1 pressure 1 . atm 52369 1 temperature 283 . K 52369 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52369 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52369 1 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 52369 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE III' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 52369 _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 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52369 1 2 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52369 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52369 1 4 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52369 1 5 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52369 1 6 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52369 1 7 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52369 1 stop_ 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 52369 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name TSP _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 TSP carbon . . . . ppm 0 internal direct 1 . . . . . 52369 1 H 1 TSP protons . . . . ppm 0 internal direct 1 . . . . . 52369 1 N 15 TSP nitrogen . . . . ppm 0 internal direct 1 . . . . . 52369 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 52369 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'TDP-43 D3W' _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 '3D HNCO' . . . 52369 1 2 '3D HN(CA)CO' . . . 52369 1 3 '3D HNCA' . . . 52369 1 4 '3D HN(CO)CA' . . . 52369 1 5 '3D HNCACB' . . . 52369 1 6 '3D CBCA(CO)NH' . . . 52369 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 . . 52369 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 12 12 SER H H 1 8.624 0.002 . . . . . . . 266 S HN . 52369 1 2 . 1 . 1 12 12 SER C C 13 174.350 0.000 . . . . . . . 266 S CO . 52369 1 3 . 1 . 1 12 12 SER CA C 13 58.591 0.084 . . . . . . . 266 S CA . 52369 1 4 . 1 . 1 12 12 SER CB C 13 63.685 0.037 . . . . . . . 266 S CB . 52369 1 5 . 1 . 1 12 12 SER N N 15 118.217 0.036 . . . . . . . 266 S N . 52369 1 6 . 1 . 1 13 13 ASN H H 1 8.574 0.002 . . . . . . . 267 N HN . 52369 1 7 . 1 . 1 13 13 ASN C C 13 175.377 0.018 . . . . . . . 267 N CO . 52369 1 8 . 1 . 1 13 13 ASN CA C 13 53.323 0.078 . . . . . . . 267 N CA . 52369 1 9 . 1 . 1 13 13 ASN CB C 13 38.433 0.029 . . . . . . . 267 N CB . 52369 1 10 . 1 . 1 13 13 ASN N N 15 121.002 0.027 . . . . . . . 267 N N . 52369 1 11 . 1 . 1 14 14 ARG H H 1 8.429 0.003 . . . . . . . 268 R HN . 52369 1 12 . 1 . 1 14 14 ARG C C 13 176.489 0.013 . . . . . . . 268 R CO . 52369 1 13 . 1 . 1 14 14 ARG CA C 13 56.454 0.000 . . . . . . . 268 R CA . 52369 1 14 . 1 . 1 14 14 ARG CB C 13 30.485 0.027 . . . . . . . 268 R CB . 52369 1 15 . 1 . 1 14 14 ARG N N 15 121.887 0.034 . . . . . . . 268 R N . 52369 1 16 . 1 . 1 15 15 GLN H H 1 8.492 0.003 . . . . . . . 269 Q HN . 52369 1 17 . 1 . 1 15 15 GLN C C 13 176.267 0.009 . . . . . . . 269 Q CO . 52369 1 18 . 1 . 1 15 15 GLN CA C 13 56.204 0.049 . . . . . . . 269 Q CA . 52369 1 19 . 1 . 1 15 15 GLN CB C 13 29.011 0.050 . . . . . . . 269 Q CB . 52369 1 20 . 1 . 1 15 15 GLN N N 15 121.209 0.018 . . . . . . . 269 Q N . 52369 1 21 . 1 . 1 16 16 LEU H H 1 8.321 0.002 . . . . . . . 270 L HN . 52369 1 22 . 1 . 1 16 16 LEU C C 13 177.651 0.005 . . . . . . . 270 L CO . 52369 1 23 . 1 . 1 16 16 LEU CA C 13 55.397 0.102 . . . . . . . 270 L CA . 52369 1 24 . 1 . 1 16 16 LEU CB C 13 42.174 0.076 . . . . . . . 270 L CB . 52369 1 25 . 1 . 1 16 16 LEU N N 15 123.105 0.030 . . . . . . . 270 L N . 52369 1 26 . 1 . 1 17 17 GLU H H 1 8.439 0.002 . . . . . . . 271 E HN . 52369 1 27 . 1 . 1 17 17 GLU C C 13 176.746 0.003 . . . . . . . 271 E CO . 52369 1 28 . 1 . 1 17 17 GLU CA C 13 56.703 0.135 . . . . . . . 271 E CA . 52369 1 29 . 1 . 1 17 17 GLU CB C 13 30.075 0.051 . . . . . . . 271 E CB . 52369 1 30 . 1 . 1 17 17 GLU N N 15 121.916 0.015 . . . . . . . 271 E N . 52369 1 31 . 1 . 1 18 18 ARG H H 1 8.494 0.003 . . . . . . . 272 R HN . 52369 1 32 . 1 . 1 18 18 ARG C C 13 176.439 0.005 . . . . . . . 272 R CO . 52369 1 33 . 1 . 1 18 18 ARG CA C 13 56.102 0.059 . . . . . . . 272 R CA . 52369 1 34 . 1 . 1 18 18 ARG CB C 13 30.635 0.000 . . . . . . . 272 R CB . 52369 1 35 . 1 . 1 18 18 ARG N N 15 122.367 0.014 . . . . . . . 272 R N . 52369 1 36 . 1 . 1 19 19 SER H H 1 8.430 0.002 . . . . . . . 273 S HN . 52369 1 37 . 1 . 1 19 19 SER C C 13 175.102 0.000 . . . . . . . 273 S CO . 52369 1 38 . 1 . 1 19 19 SER CA C 13 58.521 0.136 . . . . . . . 273 S CA . 52369 1 39 . 1 . 1 19 19 SER CB C 13 63.775 0.029 . . . . . . . 273 S CB . 52369 1 40 . 1 . 1 19 19 SER N N 15 116.650 0.022 . . . . . . . 273 S N . 52369 1 41 . 1 . 1 20 20 GLY H H 1 8.518 0.002 . . . . . . . 274 G HN . 52369 1 42 . 1 . 1 20 20 GLY C C 13 174.162 0.010 . . . . . . . 274 G CO . 52369 1 43 . 1 . 1 20 20 GLY CA C 13 45.280 0.082 . . . . . . . 274 G CA . 52369 1 44 . 1 . 1 20 20 GLY N N 15 110.831 0.000 . . . . . . . 274 G N . 52369 1 45 . 1 . 1 21 21 ARG H H 1 8.192 0.001 . . . . . . . 275 R HN . 52369 1 46 . 1 . 1 21 21 ARG C C 13 176.207 0.016 . . . . . . . 275 R CO . 52369 1 47 . 1 . 1 21 21 ARG CA C 13 56.392 0.062 . . . . . . . 275 R CA . 52369 1 48 . 1 . 1 21 21 ARG CB C 13 30.541 0.030 . . . . . . . 275 R CB . 52369 1 49 . 1 . 1 21 21 ARG N N 15 120.599 0.019 . . . . . . . 275 R N . 52369 1 50 . 1 . 1 22 22 PHE H H 1 8.487 0.003 . . . . . . . 276 F HN . 52369 1 51 . 1 . 1 22 22 PHE C C 13 176.370 0.008 . . . . . . . 276 F CO . 52369 1 52 . 1 . 1 22 22 PHE CA C 13 57.761 0.000 . . . . . . . 276 F CA . 52369 1 53 . 1 . 1 22 22 PHE CB C 13 39.345 0.050 . . . . . . . 276 F CB . 52369 1 54 . 1 . 1 22 22 PHE N N 15 121.190 0.000 . . . . . . . 276 F N . 52369 1 55 . 1 . 1 23 23 GLY H H 1 8.407 0.002 . . . . . . . 277 G HN . 52369 1 56 . 1 . 1 23 23 GLY C C 13 174.390 0.005 . . . . . . . 277 G CO . 52369 1 57 . 1 . 1 23 23 GLY CA C 13 45.266 0.053 . . . . . . . 277 G CA . 52369 1 58 . 1 . 1 23 23 GLY N N 15 111.108 0.008 . . . . . . . 277 G N . 52369 1 59 . 1 . 1 24 24 GLY H H 1 8.014 0.002 . . . . . . . 278 G HN . 52369 1 60 . 1 . 1 24 24 GLY C C 13 173.365 0.005 . . . . . . . 278 G CO . 52369 1 61 . 1 . 1 24 24 GLY CA C 13 44.837 0.072 . . . . . . . 278 G CA . 52369 1 62 . 1 . 1 24 24 GLY N N 15 108.030 0.031 . . . . . . . 278 G N . 52369 1 63 . 1 . 1 25 25 ASN H H 1 8.490 0.002 . . . . . . . 279 N HN . 52369 1 64 . 1 . 1 25 25 ASN C C 13 173.492 0.000 . . . . . . . 279 N CO . 52369 1 65 . 1 . 1 25 25 ASN CA C 13 51.352 0.000 . . . . . . . 279 N CA . 52369 1 66 . 1 . 1 25 25 ASN CB C 13 38.660 0.000 . . . . . . . 279 N CB . 52369 1 67 . 1 . 1 25 25 ASN N N 15 119.215 0.025 . . . . . . . 279 N N . 52369 1 68 . 1 . 1 26 26 PRO C C 13 177.486 0.013 . . . . . . . 280 P CO . 52369 1 69 . 1 . 1 26 26 PRO CA C 13 63.827 0.032 . . . . . . . 280 P CA . 52369 1 70 . 1 . 1 26 26 PRO CB C 13 31.880 0.000 . . . . . . . 280 P CB . 52369 1 71 . 1 . 1 27 27 GLY H H 1 8.558 0.002 . . . . . . . 281 G HN . 52369 1 72 . 1 . 1 27 27 GLY C C 13 174.520 0.011 . . . . . . . 281 G CO . 52369 1 73 . 1 . 1 27 27 GLY CA C 13 45.193 0.051 . . . . . . . 281 G CA . 52369 1 74 . 1 . 1 27 27 GLY N N 15 109.045 0.010 . . . . . . . 281 G N . 52369 1 75 . 1 . 1 28 28 GLY H H 1 8.156 0.001 . . . . . . . 282 G HN . 52369 1 76 . 1 . 1 28 28 GLY C C 13 173.947 0.007 . . . . . . . 282 G CO . 52369 1 77 . 1 . 1 28 28 GLY CA C 13 44.986 0.029 . . . . . . . 282 G CA . 52369 1 78 . 1 . 1 28 28 GLY N N 15 108.345 0.004 . . . . . . . 282 G N . 52369 1 79 . 1 . 1 29 29 PHE H H 1 8.288 0.003 . . . . . . . 283 F HN . 52369 1 80 . 1 . 1 29 29 PHE C C 13 176.532 0.015 . . . . . . . 283 F CO . 52369 1 81 . 1 . 1 29 29 PHE CA C 13 58.134 0.000 . . . . . . . 283 F CA . 52369 1 82 . 1 . 1 29 29 PHE CB C 13 39.532 0.051 . . . . . . . 283 F CB . 52369 1 83 . 1 . 1 29 29 PHE N N 15 119.982 0.024 . . . . . . . 283 F N . 52369 1 84 . 1 . 1 30 30 GLY H H 1 8.551 0.002 . . . . . . . 284 G HN . 52369 1 85 . 1 . 1 30 30 GLY C C 13 173.928 0.003 . . . . . . . 284 G CO . 52369 1 86 . 1 . 1 30 30 GLY CA C 13 45.235 0.029 . . . . . . . 284 G CA . 52369 1 87 . 1 . 1 30 30 GLY N N 15 110.617 0.000 . . . . . . . 284 G N . 52369 1 88 . 1 . 1 31 31 ASN H H 1 8.404 0.003 . . . . . . . 285 N HN . 52369 1 89 . 1 . 1 31 31 ASN C C 13 175.574 0.006 . . . . . . . 285 N CO . 52369 1 90 . 1 . 1 31 31 ASN CA C 13 53.251 0.030 . . . . . . . 285 N CA . 52369 1 91 . 1 . 1 31 31 ASN CB C 13 38.765 0.029 . . . . . . . 285 N CB . 52369 1 92 . 1 . 1 31 31 ASN N N 15 118.943 0.000 . . . . . . . 285 N N . 52369 1 93 . 1 . 1 32 32 GLN H H 1 8.607 0.002 . . . . . . . 286 Q HN . 52369 1 94 . 1 . 1 32 32 GLN C C 13 176.508 0.002 . . . . . . . 286 Q CO . 52369 1 95 . 1 . 1 32 32 GLN CA C 13 56.224 0.074 . . . . . . . 286 Q CA . 52369 1 96 . 1 . 1 32 32 GLN CB C 13 29.121 0.029 . . . . . . . 286 Q CB . 52369 1 97 . 1 . 1 32 32 GLN N N 15 120.729 0.000 . . . . . . . 286 Q N . 52369 1 98 . 1 . 1 33 33 GLY H H 1 8.527 0.002 . . . . . . . 287 G HN . 52369 1 99 . 1 . 1 33 33 GLY C C 13 174.434 0.007 . . . . . . . 287 G CO . 52369 1 100 . 1 . 1 33 33 GLY CA C 13 45.276 0.059 . . . . . . . 287 G CA . 52369 1 101 . 1 . 1 33 33 GLY N N 15 109.772 0.027 . . . . . . . 287 G N . 52369 1 102 . 1 . 1 34 34 GLY H H 1 8.239 0.002 . . . . . . . 288 G HN . 52369 1 103 . 1 . 1 34 34 GLY C C 13 173.995 0.005 . . . . . . . 288 G CO . 52369 1 104 . 1 . 1 34 34 GLY CA C 13 44.986 0.059 . . . . . . . 288 G CA . 52369 1 105 . 1 . 1 34 34 GLY N N 15 108.503 0.021 . . . . . . . 288 G N . 52369 1 106 . 1 . 1 35 35 PHE H H 1 8.298 0.002 . . . . . . . 289 F HN . 52369 1 107 . 1 . 1 35 35 PHE C C 13 176.520 0.011 . . . . . . . 289 F CO . 52369 1 108 . 1 . 1 35 35 PHE CA C 13 57.927 0.029 . . . . . . . 289 F CA . 52369 1 109 . 1 . 1 35 35 PHE CB C 13 39.366 0.077 . . . . . . . 289 F CB . 52369 1 110 . 1 . 1 35 35 PHE N N 15 119.901 0.000 . . . . . . . 289 F N . 52369 1 111 . 1 . 1 36 36 GLY H H 1 8.552 0.002 . . . . . . . 290 G HN . 52369 1 112 . 1 . 1 36 36 GLY C C 13 173.928 0.008 . . . . . . . 290 G CO . 52369 1 113 . 1 . 1 36 36 GLY CA C 13 45.297 0.106 . . . . . . . 290 G CA . 52369 1 114 . 1 . 1 36 36 GLY N N 15 110.624 0.000 . . . . . . . 290 G N . 52369 1 115 . 1 . 1 37 37 ASN H H 1 8.396 0.005 . . . . . . . 291 N HN . 52369 1 116 . 1 . 1 37 37 ASN C C 13 175.564 0.002 . . . . . . . 291 N CO . 52369 1 117 . 1 . 1 37 37 ASN CA C 13 53.074 0.059 . . . . . . . 291 N CA . 52369 1 118 . 1 . 1 37 37 ASN CB C 13 38.806 0.077 . . . . . . . 291 N CB . 52369 1 119 . 1 . 1 37 37 ASN N N 15 118.936 0.000 . . . . . . . 291 N N . 52369 1 120 . 1 . 1 38 38 SER H H 1 8.453 0.002 . . . . . . . 292 S HN . 52369 1 121 . 1 . 1 38 38 SER C C 13 174.769 0.000 . . . . . . . 292 S CO . 52369 1 122 . 1 . 1 38 38 SER CA C 13 58.694 0.101 . . . . . . . 292 S CA . 52369 1 123 . 1 . 1 38 38 SER CB C 13 63.651 0.058 . . . . . . . 292 S CB . 52369 1 124 . 1 . 1 38 38 SER N N 15 116.466 0.025 . . . . . . . 292 S N . 52369 1 125 . 1 . 1 39 39 ARG H H 1 8.517 0.001 . . . . . . . 293 R HN . 52369 1 126 . 1 . 1 39 39 ARG C C 13 176.865 0.014 . . . . . . . 293 R CO . 52369 1 127 . 1 . 1 39 39 ARG CA C 13 56.206 0.124 . . . . . . . 293 R CA . 52369 1 128 . 1 . 1 39 39 ARG CB C 13 30.418 0.030 . . . . . . . 293 R CB . 52369 1 129 . 1 . 1 39 39 ARG N N 15 122.747 0.012 . . . . . . . 293 R N . 52369 1 130 . 1 . 1 40 40 GLY H H 1 8.461 0.001 . . . . . . . 294 G HN . 52369 1 131 . 1 . 1 40 40 GLY C C 13 174.654 0.003 . . . . . . . 294 G CO . 52369 1 132 . 1 . 1 40 40 GLY CA C 13 45.235 0.106 . . . . . . . 294 G CA . 52369 1 133 . 1 . 1 40 40 GLY N N 15 109.751 0.024 . . . . . . . 294 G N . 52369 1 134 . 1 . 1 41 41 GLY H H 1 8.399 0.002 . . . . . . . 295 G HN . 52369 1 135 . 1 . 1 41 41 GLY C C 13 174.745 0.004 . . . . . . . 295 G CO . 52369 1 136 . 1 . 1 41 41 GLY CA C 13 45.235 0.128 . . . . . . . 295 G CA . 52369 1 137 . 1 . 1 41 41 GLY N N 15 108.847 0.000 . . . . . . . 295 G N . 52369 1 138 . 1 . 1 42 42 GLY H H 1 8.429 0.003 . . . . . . . 296 G HN . 52369 1 139 . 1 . 1 42 42 GLY C C 13 173.976 0.005 . . . . . . . 296 G CO . 52369 1 140 . 1 . 1 42 42 GLY CA C 13 45.214 0.077 . . . . . . . 296 G CA . 52369 1 141 . 1 . 1 42 42 GLY N N 15 109.002 0.000 . . . . . . . 296 G N . 52369 1 142 . 1 . 1 43 43 ALA H H 1 8.382 0.002 . . . . . . . 297 A HN . 52369 1 143 . 1 . 1 43 43 ALA C C 13 178.298 0.009 . . . . . . . 297 A CO . 52369 1 144 . 1 . 1 43 43 ALA CA C 13 52.608 0.014 . . . . . . . 297 A CA . 52369 1 145 . 1 . 1 43 43 ALA CB C 13 19.208 0.029 . . . . . . . 297 A CB . 52369 1 146 . 1 . 1 43 43 ALA N N 15 123.818 0.023 . . . . . . . 297 A N . 52369 1 147 . 1 . 1 44 44 GLY H H 1 8.499 0.002 . . . . . . . 298 G HN . 52369 1 148 . 1 . 1 44 44 GLY C C 13 174.235 0.001 . . . . . . . 298 G CO . 52369 1 149 . 1 . 1 44 44 GLY CA C 13 45.255 0.000 . . . . . . . 298 G CA . 52369 1 150 . 1 . 1 44 44 GLY N N 15 108.241 0.026 . . . . . . . 298 G N . 52369 1 151 . 1 . 1 45 45 LEU H H 1 8.251 0.002 . . . . . . . 299 L HN . 52369 1 152 . 1 . 1 45 45 LEU C C 13 178.060 0.008 . . . . . . . 299 L CO . 52369 1 153 . 1 . 1 45 45 LEU CA C 13 55.127 0.029 . . . . . . . 299 L CA . 52369 1 154 . 1 . 1 45 45 LEU CB C 13 42.269 0.050 . . . . . . . 299 L CB . 52369 1 155 . 1 . 1 45 45 LEU N N 15 121.433 0.023 . . . . . . . 299 L N . 52369 1 156 . 1 . 1 46 46 GLY H H 1 8.563 0.002 . . . . . . . 300 G HN . 52369 1 157 . 1 . 1 46 46 GLY C C 13 173.918 0.007 . . . . . . . 300 G CO . 52369 1 158 . 1 . 1 46 46 GLY CA C 13 45.214 0.029 . . . . . . . 300 G CA . 52369 1 159 . 1 . 1 46 46 GLY N N 15 109.424 0.019 . . . . . . . 300 G N . 52369 1 160 . 1 . 1 47 47 ASN H H 1 8.415 0.002 . . . . . . . 301 N HN . 52369 1 161 . 1 . 1 47 47 ASN C C 13 175.170 0.007 . . . . . . . 301 N CO . 52369 1 162 . 1 . 1 47 47 ASN CA C 13 53.142 0.095 . . . . . . . 301 N CA . 52369 1 163 . 1 . 1 47 47 ASN CB C 13 38.687 0.041 . . . . . . . 301 N CB . 52369 1 164 . 1 . 1 47 47 ASN N N 15 118.809 0.000 . . . . . . . 301 N N . 52369 1 165 . 1 . 1 48 48 ASN H H 1 8.598 0.003 . . . . . . . 302 N HN . 52369 1 166 . 1 . 1 48 48 ASN C C 13 175.309 0.014 . . . . . . . 302 N CO . 52369 1 167 . 1 . 1 48 48 ASN CA C 13 53.354 0.073 . . . . . . . 302 N CA . 52369 1 168 . 1 . 1 48 48 ASN CB C 13 38.552 0.191 . . . . . . . 302 N CB . 52369 1 169 . 1 . 1 48 48 ASN N N 15 119.236 0.000 . . . . . . . 302 N N . 52369 1 170 . 1 . 1 49 49 GLN H H 1 8.478 0.003 . . . . . . . 303 Q HN . 52369 1 171 . 1 . 1 49 49 GLN C C 13 176.533 0.021 . . . . . . . 303 Q CO . 52369 1 172 . 1 . 1 49 49 GLN CA C 13 56.128 0.110 . . . . . . . 303 Q CA . 52369 1 173 . 1 . 1 49 49 GLN CB C 13 29.141 0.000 . . . . . . . 303 Q CB . 52369 1 174 . 1 . 1 49 49 GLN N N 15 120.599 0.015 . . . . . . . 303 Q N . 52369 1 175 . 1 . 1 50 50 GLY H H 1 8.525 0.004 . . . . . . . 304 G HN . 52369 1 176 . 1 . 1 50 50 GLY C C 13 174.208 0.003 . . . . . . . 304 G CO . 52369 1 177 . 1 . 1 50 50 GLY CA C 13 45.190 0.095 . . . . . . . 304 G CA . 52369 1 178 . 1 . 1 50 50 GLY N N 15 109.662 0.000 . . . . . . . 304 G N . 52369 1 179 . 1 . 1 51 51 SER H H 1 8.324 0.004 . . . . . . . 305 S HN . 52369 1 180 . 1 . 1 51 51 SER C C 13 174.398 0.000 . . . . . . . 305 S CO . 52369 1 181 . 1 . 1 51 51 SER CA C 13 58.357 0.036 . . . . . . . 305 S CA . 52369 1 182 . 1 . 1 51 51 SER CB C 13 63.801 0.036 . . . . . . . 305 S CB . 52369 1 183 . 1 . 1 51 51 SER N N 15 115.792 0.000 . . . . . . . 305 S N . 52369 1 184 . 1 . 1 52 52 ASN H H 1 8.629 0.002 . . . . . . . 306 N HN . 52369 1 185 . 1 . 1 52 52 ASN C C 13 175.366 0.011 . . . . . . . 306 N CO . 52369 1 186 . 1 . 1 52 52 ASN CA C 13 53.276 0.037 . . . . . . . 306 N CA . 52369 1 187 . 1 . 1 52 52 ASN CB C 13 38.474 0.063 . . . . . . . 306 N CB . 52369 1 188 . 1 . 1 52 52 ASN N N 15 120.673 0.000 . . . . . . . 306 N N . 52369 1 189 . 1 . 1 53 53 MET H H 1 8.440 0.002 . . . . . . . 307 M HN . 52369 1 190 . 1 . 1 53 53 MET C C 13 176.897 0.009 . . . . . . . 307 M CO . 52369 1 191 . 1 . 1 53 53 MET CA C 13 55.635 0.132 . . . . . . . 307 M CA . 52369 1 192 . 1 . 1 53 53 MET CB C 13 32.331 0.077 . . . . . . . 307 M CB . 52369 1 193 . 1 . 1 53 53 MET N N 15 120.528 0.024 . . . . . . . 307 M N . 52369 1 194 . 1 . 1 54 54 GLY H H 1 8.518 0.003 . . . . . . . 308 G HN . 52369 1 195 . 1 . 1 54 54 GLY C C 13 174.728 0.008 . . . . . . . 308 G CO . 52369 1 196 . 1 . 1 54 54 GLY CA C 13 45.318 0.063 . . . . . . . 308 G CA . 52369 1 197 . 1 . 1 54 54 GLY N N 15 109.849 0.015 . . . . . . . 308 G N . 52369 1 198 . 1 . 1 55 55 GLY H H 1 8.374 0.002 . . . . . . . 309 G HN . 52369 1 199 . 1 . 1 55 55 GLY C C 13 174.742 0.002 . . . . . . . 309 G CO . 52369 1 200 . 1 . 1 55 55 GLY CA C 13 45.380 0.083 . . . . . . . 309 G CA . 52369 1 201 . 1 . 1 55 55 GLY N N 15 108.843 0.000 . . . . . . . 309 G N . 52369 1 202 . 1 . 1 56 56 GLY H H 1 8.414 0.005 . . . . . . . 310 G HN . 52369 1 203 . 1 . 1 56 56 GLY C C 13 174.130 0.011 . . . . . . . 310 G CO . 52369 1 204 . 1 . 1 56 56 GLY CA C 13 45.084 0.000 . . . . . . . 310 G CA . 52369 1 205 . 1 . 1 56 56 GLY N N 15 108.985 0.000 . . . . . . . 310 G N . 52369 1 206 . 1 . 1 57 57 MET H H 1 8.322 0.002 . . . . . . . 311 M HN . 52369 1 207 . 1 . 1 57 57 MET C C 13 175.730 0.011 . . . . . . . 311 M CO . 52369 1 208 . 1 . 1 57 57 MET CA C 13 55.298 0.096 . . . . . . . 311 M CA . 52369 1 209 . 1 . 1 57 57 MET CB C 13 32.537 0.036 . . . . . . . 311 M CB . 52369 1 210 . 1 . 1 57 57 MET N N 15 119.567 0.027 . . . . . . . 311 M N . 52369 1 211 . 1 . 1 58 58 ASN H H 1 8.462 0.003 . . . . . . . 312 N HN . 52369 1 212 . 1 . 1 58 58 ASN C C 13 174.813 0.007 . . . . . . . 312 N CO . 52369 1 213 . 1 . 1 58 58 ASN CA C 13 53.017 0.063 . . . . . . . 312 N CA . 52369 1 214 . 1 . 1 58 58 ASN CB C 13 38.656 0.073 . . . . . . . 312 N CB . 52369 1 215 . 1 . 1 58 58 ASN N N 15 119.587 0.031 . . . . . . . 312 N N . 52369 1 216 . 1 . 1 59 59 PHE H H 1 8.358 0.003 . . . . . . . 313 F HN . 52369 1 217 . 1 . 1 59 59 PHE C C 13 176.297 0.010 . . . . . . . 313 F CO . 52369 1 218 . 1 . 1 59 59 PHE CA C 13 58.150 0.063 . . . . . . . 313 F CA . 52369 1 219 . 1 . 1 59 59 PHE CB C 13 39.345 0.101 . . . . . . . 313 F CB . 52369 1 220 . 1 . 1 59 59 PHE N N 15 121.154 0.015 . . . . . . . 313 F N . 52369 1 221 . 1 . 1 60 60 GLY H H 1 8.424 0.002 . . . . . . . 314 G HN . 52369 1 222 . 1 . 1 60 60 GLY C C 13 173.906 0.002 . . . . . . . 314 G CO . 52369 1 223 . 1 . 1 60 60 GLY CA C 13 45.266 0.036 . . . . . . . 314 G CA . 52369 1 224 . 1 . 1 60 60 GLY N N 15 110.295 0.021 . . . . . . . 314 G N . 52369 1 225 . 1 . 1 61 61 ALA H H 1 8.140 0.002 . . . . . . . 315 A HN . 52369 1 226 . 1 . 1 61 61 ALA C C 13 177.464 0.008 . . . . . . . 315 A CO . 52369 1 227 . 1 . 1 61 61 ALA CA C 13 52.602 0.036 . . . . . . . 315 A CA . 52369 1 228 . 1 . 1 61 61 ALA CB C 13 19.006 0.037 . . . . . . . 315 A CB . 52369 1 229 . 1 . 1 61 61 ALA N N 15 123.809 0.021 . . . . . . . 315 A N . 52369 1 230 . 1 . 1 62 62 PHE H H 1 8.207 0.003 . . . . . . . 316 F HN . 52369 1 231 . 1 . 1 62 62 PHE C C 13 175.582 0.004 . . . . . . . 316 F CO . 52369 1 232 . 1 . 1 62 62 PHE CA C 13 57.579 0.073 . . . . . . . 316 F CA . 52369 1 233 . 1 . 1 62 62 PHE CB C 13 39.511 0.037 . . . . . . . 316 F CB . 52369 1 234 . 1 . 1 62 62 PHE N N 15 118.629 0.024 . . . . . . . 316 F N . 52369 1 235 . 1 . 1 63 63 SER H H 1 8.128 0.002 . . . . . . . 317 S HN . 52369 1 236 . 1 . 1 63 63 SER C C 13 173.914 0.000 . . . . . . . 317 S CO . 52369 1 237 . 1 . 1 63 63 SER CA C 13 58.034 0.038 . . . . . . . 317 S CA . 52369 1 238 . 1 . 1 63 63 SER CB C 13 63.904 0.000 . . . . . . . 317 S CB . 52369 1 239 . 1 . 1 63 63 SER N N 15 117.058 0.012 . . . . . . . 317 S N . 52369 1 240 . 1 . 1 64 64 ILE H H 1 8.169 0.001 . . . . . . . 318 I HN . 52369 1 241 . 1 . 1 64 64 ILE C C 13 175.379 0.010 . . . . . . . 318 I CO . 52369 1 242 . 1 . 1 64 64 ILE CA C 13 60.833 0.038 . . . . . . . 318 I CA . 52369 1 243 . 1 . 1 64 64 ILE CB C 13 38.837 0.036 . . . . . . . 318 I CB . 52369 1 244 . 1 . 1 64 64 ILE N N 15 121.877 0.019 . . . . . . . 318 I N . 52369 1 245 . 1 . 1 65 65 ASN H H 1 8.416 0.002 . . . . . . . 319 N HN . 52369 1 246 . 1 . 1 65 65 ASN C C 13 173.821 0.000 . . . . . . . 319 N CO . 52369 1 247 . 1 . 1 65 65 ASN CA C 13 51.228 0.000 . . . . . . . 319 N CA . 52369 1 248 . 1 . 1 65 65 ASN CB C 13 38.552 0.000 . . . . . . . 319 N CB . 52369 1 249 . 1 . 1 65 65 ASN N N 15 123.929 0.007 . . . . . . . 319 N N . 52369 1 250 . 1 . 1 66 66 PRO C C 13 177.899 0.008 . . . . . . . 320 P CO . 52369 1 251 . 1 . 1 66 66 PRO CA C 13 64.410 0.040 . . . . . . . 320 P CA . 52369 1 252 . 1 . 1 66 66 PRO CB C 13 31.980 0.038 . . . . . . . 320 P CB . 52369 1 253 . 1 . 1 67 67 ALA H H 1 8.255 0.002 . . . . . . . 321 A HN . 52369 1 254 . 1 . 1 67 67 ALA C C 13 179.502 0.000 . . . . . . . 321 A CO . 52369 1 255 . 1 . 1 67 67 ALA CA C 13 53.872 0.063 . . . . . . . 321 A CA . 52369 1 256 . 1 . 1 67 67 ALA CB C 13 18.306 0.036 . . . . . . . 321 A CB . 52369 1 257 . 1 . 1 67 67 ALA N N 15 121.696 0.000 . . . . . . . 321 A N . 52369 1 258 . 1 . 1 68 68 MET H H 1 8.099 0.003 . . . . . . . 322 M HN . 52369 1 259 . 1 . 1 68 68 MET C C 13 177.721 0.013 . . . . . . . 322 M CO . 52369 1 260 . 1 . 1 68 68 MET CA C 13 56.517 0.063 . . . . . . . 322 M CA . 52369 1 261 . 1 . 1 68 68 MET CB C 13 32.410 0.076 . . . . . . . 322 M CB . 52369 1 262 . 1 . 1 68 68 MET N N 15 118.796 0.009 . . . . . . . 322 M N . 52369 1 263 . 1 . 1 69 69 MET H H 1 8.138 0.003 . . . . . . . 323 M HN . 52369 1 264 . 1 . 1 69 69 MET C C 13 177.197 0.012 . . . . . . . 323 M CO . 52369 1 265 . 1 . 1 69 69 MET CA C 13 56.905 0.000 . . . . . . . 323 M CA . 52369 1 266 . 1 . 1 69 69 MET CB C 13 32.530 0.044 . . . . . . . 323 M CB . 52369 1 267 . 1 . 1 69 69 MET N N 15 120.951 0.016 . . . . . . . 323 M N . 52369 1 268 . 1 . 1 70 70 ALA H H 1 8.314 0.003 . . . . . . . 324 A HN . 52369 1 269 . 1 . 1 70 70 ALA C C 13 179.346 0.000 . . . . . . . 324 A CO . 52369 1 270 . 1 . 1 70 70 ALA CA C 13 54.054 0.036 . . . . . . . 324 A CA . 52369 1 271 . 1 . 1 70 70 ALA CB C 13 18.357 0.037 . . . . . . . 324 A CB . 52369 1 272 . 1 . 1 70 70 ALA N N 15 123.729 0.020 . . . . . . . 324 A N . 52369 1 273 . 1 . 1 71 71 ALA H H 1 8.192 0.002 . . . . . . . 325 A HN . 52369 1 274 . 1 . 1 71 71 ALA C C 13 179.253 0.000 . . . . . . . 325 A CO . 52369 1 275 . 1 . 1 71 71 ALA CA C 13 53.898 0.097 . . . . . . . 325 A CA . 52369 1 276 . 1 . 1 71 71 ALA CB C 13 18.202 0.037 . . . . . . . 325 A CB . 52369 1 277 . 1 . 1 71 71 ALA N N 15 122.454 0.009 . . . . . . . 325 A N . 52369 1 278 . 1 . 1 72 72 ALA H H 1 8.160 0.002 . . . . . . . 326 A HN . 52369 1 279 . 1 . 1 72 72 ALA C C 13 179.334 0.000 . . . . . . . 326 A CO . 52369 1 280 . 1 . 1 72 72 ALA CA C 13 53.819 0.038 . . . . . . . 326 A CA . 52369 1 281 . 1 . 1 72 72 ALA CB C 13 18.429 0.069 . . . . . . . 326 A CB . 52369 1 282 . 1 . 1 72 72 ALA N N 15 122.449 0.017 . . . . . . . 326 A N . 52369 1 283 . 1 . 1 73 73 GLN H H 1 8.175 0.003 . . . . . . . 327 Q HN . 52369 1 284 . 1 . 1 73 73 GLN C C 13 177.335 0.007 . . . . . . . 327 Q CO . 52369 1 285 . 1 . 1 73 73 GLN CA C 13 57.255 0.039 . . . . . . . 327 Q CA . 52369 1 286 . 1 . 1 73 73 GLN CB C 13 28.649 0.097 . . . . . . . 327 Q CB . 52369 1 287 . 1 . 1 73 73 GLN N N 15 118.573 0.026 . . . . . . . 327 Q N . 52369 1 288 . 1 . 1 74 74 ALA H H 1 8.189 0.002 . . . . . . . 328 A HN . 52369 1 289 . 1 . 1 74 74 ALA C C 13 178.876 0.028 . . . . . . . 328 A CO . 52369 1 290 . 1 . 1 74 74 ALA CA C 13 53.724 0.055 . . . . . . . 328 A CA . 52369 1 291 . 1 . 1 74 74 ALA CB C 13 18.329 0.004 . . . . . . . 328 A CB . 52369 1 292 . 1 . 1 74 74 ALA N N 15 123.472 0.003 . . . . . . . 328 A N . 52369 1 293 . 1 . 1 75 75 ALA H H 1 8.021 0.003 . . . . . . . 329 A HN . 52369 1 294 . 1 . 1 75 75 ALA C C 13 178.764 0.016 . . . . . . . 329 A CO . 52369 1 295 . 1 . 1 75 75 ALA CA C 13 53.296 0.000 . . . . . . . 329 A CA . 52369 1 296 . 1 . 1 75 75 ALA CB C 13 18.614 0.118 . . . . . . . 329 A CB . 52369 1 297 . 1 . 1 75 75 ALA N N 15 121.486 0.008 . . . . . . . 329 A N . 52369 1 298 . 1 . 1 76 76 LEU H H 1 7.928 0.002 . . . . . . . 330 L HN . 52369 1 299 . 1 . 1 76 76 LEU C C 13 178.287 0.003 . . . . . . . 330 L CO . 52369 1 300 . 1 . 1 76 76 LEU CA C 13 56.038 0.066 . . . . . . . 330 L CA . 52369 1 301 . 1 . 1 76 76 LEU CB C 13 42.099 0.000 . . . . . . . 330 L CB . 52369 1 302 . 1 . 1 76 76 LEU N N 15 120.076 0.029 . . . . . . . 330 L N . 52369 1 303 . 1 . 1 77 77 GLN H H 1 8.217 0.003 . . . . . . . 331 Q HN . 52369 1 304 . 1 . 1 77 77 GLN C C 13 176.680 0.021 . . . . . . . 331 Q CO . 52369 1 305 . 1 . 1 77 77 GLN CA C 13 56.442 0.025 . . . . . . . 331 Q CA . 52369 1 306 . 1 . 1 77 77 GLN CB C 13 29.112 0.039 . . . . . . . 331 Q CB . 52369 1 307 . 1 . 1 77 77 GLN N N 15 119.760 0.036 . . . . . . . 331 Q N . 52369 1 308 . 1 . 1 78 78 SER H H 1 8.303 0.003 . . . . . . . 332 S HN . 52369 1 309 . 1 . 1 78 78 SER C C 13 174.960 0.000 . . . . . . . 332 S CO . 52369 1 310 . 1 . 1 78 78 SER CA C 13 58.676 0.059 . . . . . . . 332 S CA . 52369 1 311 . 1 . 1 78 78 SER CB C 13 63.702 0.120 . . . . . . . 332 S CB . 52369 1 312 . 1 . 1 78 78 SER N N 15 116.089 0.027 . . . . . . . 332 S N . 52369 1 313 . 1 . 1 79 79 SER H H 1 8.378 0.001 . . . . . . . 333 S HN . 52369 1 314 . 1 . 1 79 79 SER C C 13 175.133 0.000 . . . . . . . 333 S CO . 52369 1 315 . 1 . 1 79 79 SER CA C 13 58.700 0.128 . . . . . . . 333 S CA . 52369 1 316 . 1 . 1 79 79 SER CB C 13 63.807 0.026 . . . . . . . 333 S CB . 52369 1 317 . 1 . 1 79 79 SER N N 15 117.517 0.031 . . . . . . . 333 S N . 52369 1 318 . 1 . 1 80 80 GLY H H 1 8.460 0.002 . . . . . . . 334 G HN . 52369 1 319 . 1 . 1 80 80 GLY C C 13 174.893 0.013 . . . . . . . 334 G CO . 52369 1 320 . 1 . 1 80 80 GLY CA C 13 45.443 0.000 . . . . . . . 334 G CA . 52369 1 321 . 1 . 1 80 80 GLY N N 15 110.671 0.025 . . . . . . . 334 G N . 52369 1 322 . 1 . 1 81 81 GLY H H 1 8.337 0.003 . . . . . . . 335 G HN . 52369 1 323 . 1 . 1 81 81 GLY C C 13 174.371 0.006 . . . . . . . 335 G CO . 52369 1 324 . 1 . 1 81 81 GLY CA C 13 45.322 0.124 . . . . . . . 335 G CA . 52369 1 325 . 1 . 1 81 81 GLY N N 15 108.631 0.032 . . . . . . . 335 G N . 52369 1 326 . 1 . 1 82 82 MET H H 1 8.227 0.002 . . . . . . . 336 M HN . 52369 1 327 . 1 . 1 82 82 MET C C 13 176.666 0.016 . . . . . . . 336 M CO . 52369 1 328 . 1 . 1 82 82 MET CA C 13 55.878 0.049 . . . . . . . 336 M CA . 52369 1 329 . 1 . 1 82 82 MET CB C 13 32.616 0.165 . . . . . . . 336 M CB . 52369 1 330 . 1 . 1 82 82 MET N N 15 120.069 0.024 . . . . . . . 336 M N . 52369 1 331 . 1 . 1 83 83 MET H H 1 8.547 0.001 . . . . . . . 337 M HN . 52369 1 332 . 1 . 1 83 83 MET C C 13 177.063 0.007 . . . . . . . 337 M CO . 52369 1 333 . 1 . 1 83 83 MET CA C 13 56.211 0.110 . . . . . . . 337 M CA . 52369 1 334 . 1 . 1 83 83 MET CB C 13 32.283 0.000 . . . . . . . 337 M CB . 52369 1 335 . 1 . 1 83 83 MET N N 15 120.831 0.022 . . . . . . . 337 M N . 52369 1 336 . 1 . 1 84 84 GLY H H 1 8.458 0.004 . . . . . . . 338 G HN . 52369 1 337 . 1 . 1 84 84 GLY C C 13 174.371 0.011 . . . . . . . 338 G CO . 52369 1 338 . 1 . 1 84 84 GLY CA C 13 45.273 0.091 . . . . . . . 338 G CA . 52369 1 339 . 1 . 1 84 84 GLY N N 15 109.769 0.029 . . . . . . . 338 G N . 52369 1 340 . 1 . 1 85 85 MET H H 1 8.388 0.001 . . . . . . . 339 M HN . 52369 1 341 . 1 . 1 85 85 MET C C 13 176.676 0.006 . . . . . . . 339 M CO . 52369 1 342 . 1 . 1 85 85 MET CA C 13 55.812 0.034 . . . . . . . 339 M CA . 52369 1 343 . 1 . 1 85 85 MET CB C 13 32.695 0.118 . . . . . . . 339 M CB . 52369 1 344 . 1 . 1 85 85 MET N N 15 120.005 0.026 . . . . . . . 339 M N . 52369 1 345 . 1 . 1 86 86 LEU H H 1 8.356 0.002 . . . . . . . 340 L HN . 52369 1 346 . 1 . 1 86 86 LEU C C 13 177.678 0.010 . . . . . . . 340 L CO . 52369 1 347 . 1 . 1 86 86 LEU CA C 13 55.407 0.056 . . . . . . . 340 L CA . 52369 1 348 . 1 . 1 86 86 LEU CB C 13 42.194 0.028 . . . . . . . 340 L CB . 52369 1 349 . 1 . 1 86 86 LEU N N 15 122.969 0.026 . . . . . . . 340 L N . 52369 1 350 . 1 . 1 87 87 ALA H H 1 8.386 0.002 . . . . . . . 341 A HN . 52369 1 351 . 1 . 1 87 87 ALA C C 13 178.231 0.013 . . . . . . . 341 A CO . 52369 1 352 . 1 . 1 87 87 ALA CA C 13 53.088 0.062 . . . . . . . 341 A CA . 52369 1 353 . 1 . 1 87 87 ALA CB C 13 18.759 0.060 . . . . . . . 341 A CB . 52369 1 354 . 1 . 1 87 87 ALA N N 15 124.595 0.030 . . . . . . . 341 A N . 52369 1 355 . 1 . 1 88 88 SER H H 1 8.255 0.002 . . . . . . . 342 S HN . 52369 1 356 . 1 . 1 88 88 SER C C 13 174.932 0.000 . . . . . . . 342 S CO . 52369 1 357 . 1 . 1 88 88 SER CA C 13 58.699 0.037 . . . . . . . 342 S CA . 52369 1 358 . 1 . 1 88 88 SER CB C 13 63.474 0.060 . . . . . . . 342 S CB . 52369 1 359 . 1 . 1 88 88 SER N N 15 114.177 0.026 . . . . . . . 342 S N . 52369 1 360 . 1 . 1 89 89 GLN H H 1 8.330 0.001 . . . . . . . 343 Q HN . 52369 1 361 . 1 . 1 89 89 GLN C C 13 176.147 0.011 . . . . . . . 343 Q CO . 52369 1 362 . 1 . 1 89 89 GLN CA C 13 56.113 0.116 . . . . . . . 343 Q CA . 52369 1 363 . 1 . 1 89 89 GLN CB C 13 29.229 0.081 . . . . . . . 343 Q CB . 52369 1 364 . 1 . 1 89 89 GLN N N 15 121.752 0.043 . . . . . . . 343 Q N . 52369 1 365 . 1 . 1 90 90 GLN H H 1 8.358 0.003 . . . . . . . 344 Q HN . 52369 1 366 . 1 . 1 90 90 GLN C C 13 175.819 0.004 . . . . . . . 344 Q CO . 52369 1 367 . 1 . 1 90 90 GLN CA C 13 56.034 0.091 . . . . . . . 344 Q CA . 52369 1 368 . 1 . 1 90 90 GLN CB C 13 29.252 0.023 . . . . . . . 344 Q CB . 52369 1 369 . 1 . 1 90 90 GLN N N 15 120.685 0.027 . . . . . . . 344 Q N . 52369 1 370 . 1 . 1 91 91 ASN H H 1 8.553 0.002 . . . . . . . 345 N HN . 52369 1 371 . 1 . 1 91 91 ASN C C 13 175.240 0.013 . . . . . . . 345 N CO . 52369 1 372 . 1 . 1 91 91 ASN CA C 13 53.342 0.066 . . . . . . . 345 N CA . 52369 1 373 . 1 . 1 91 91 ASN CB C 13 38.723 0.073 . . . . . . . 345 N CB . 52369 1 374 . 1 . 1 91 91 ASN N N 15 119.530 0.023 . . . . . . . 345 N N . 52369 1 375 . 1 . 1 92 92 GLN H H 1 8.508 0.002 . . . . . . . 346 Q HN . 52369 1 376 . 1 . 1 92 92 GLN C C 13 175.972 0.003 . . . . . . . 346 Q CO . 52369 1 377 . 1 . 1 92 92 GLN CA C 13 55.889 0.035 . . . . . . . 346 Q CA . 52369 1 378 . 1 . 1 92 92 GLN CB C 13 29.295 0.005 . . . . . . . 346 Q CB . 52369 1 379 . 1 . 1 92 92 GLN N N 15 120.988 0.030 . . . . . . . 346 Q N . 52369 1 380 . 1 . 1 93 93 SER H H 1 8.481 0.003 . . . . . . . 347 S HN . 52369 1 381 . 1 . 1 93 93 SER C C 13 174.515 0.000 . . . . . . . 347 S CO . 52369 1 382 . 1 . 1 93 93 SER CA C 13 58.448 0.065 . . . . . . . 347 S CA . 52369 1 383 . 1 . 1 93 93 SER CB C 13 63.889 0.036 . . . . . . . 347 S CB . 52369 1 384 . 1 . 1 93 93 SER N N 15 117.009 0.031 . . . . . . . 347 S N . 52369 1 385 . 1 . 1 94 94 GLY H H 1 8.334 0.002 . . . . . . . 348 G HN . 52369 1 386 . 1 . 1 94 94 GLY C C 13 171.880 0.000 . . . . . . . 348 G CO . 52369 1 387 . 1 . 1 94 94 GLY CA C 13 44.660 0.000 . . . . . . . 348 G CA . 52369 1 388 . 1 . 1 94 94 GLY N N 15 110.751 0.039 . . . . . . . 348 G N . 52369 1 389 . 1 . 1 95 95 PRO C C 13 177.428 0.004 . . . . . . . 349 P CO . 52369 1 390 . 1 . 1 95 95 PRO CA C 13 63.343 0.041 . . . . . . . 349 P CA . 52369 1 391 . 1 . 1 95 95 PRO CB C 13 32.132 0.016 . . . . . . . 349 P CB . 52369 1 392 . 1 . 1 96 96 SER H H 1 8.618 0.003 . . . . . . . 350 S HN . 52369 1 393 . 1 . 1 96 96 SER C C 13 175.133 0.000 . . . . . . . 350 S CO . 52369 1 394 . 1 . 1 96 96 SER CA C 13 58.458 0.059 . . . . . . . 350 S CA . 52369 1 395 . 1 . 1 96 96 SER CB C 13 63.887 0.068 . . . . . . . 350 S CB . 52369 1 396 . 1 . 1 96 96 SER N N 15 116.256 0.025 . . . . . . . 350 S N . 52369 1 397 . 1 . 1 97 97 GLY H H 1 8.610 0.003 . . . . . . . 351 G HN . 52369 1 398 . 1 . 1 97 97 GLY C C 13 173.899 0.004 . . . . . . . 351 G CO . 52369 1 399 . 1 . 1 97 97 GLY CA C 13 45.225 0.000 . . . . . . . 351 G CA . 52369 1 400 . 1 . 1 97 97 GLY N N 15 110.919 0.017 . . . . . . . 351 G N . 52369 1 401 . 1 . 1 98 98 ASN H H 1 8.411 0.004 . . . . . . . 352 N HN . 52369 1 402 . 1 . 1 98 98 ASN C C 13 175.172 0.005 . . . . . . . 352 N CO . 52369 1 403 . 1 . 1 98 98 ASN CA C 13 53.126 0.090 . . . . . . . 352 N CA . 52369 1 404 . 1 . 1 98 98 ASN CB C 13 38.657 0.035 . . . . . . . 352 N CB . 52369 1 405 . 1 . 1 98 98 ASN N N 15 118.657 0.000 . . . . . . . 352 N N . 52369 1 406 . 1 . 1 99 99 ASN H H 1 8.582 0.003 . . . . . . . 353 N HN . 52369 1 407 . 1 . 1 99 99 ASN C C 13 175.405 0.009 . . . . . . . 353 N CO . 52369 1 408 . 1 . 1 99 99 ASN CA C 13 53.514 0.001 . . . . . . . 353 N CA . 52369 1 409 . 1 . 1 99 99 ASN CB C 13 38.281 0.036 . . . . . . . 353 N CB . 52369 1 410 . 1 . 1 99 99 ASN N N 15 119.311 0.000 . . . . . . . 353 N N . 52369 1 411 . 1 . 1 100 100 GLN H H 1 8.498 0.003 . . . . . . . 354 Q HN . 52369 1 412 . 1 . 1 100 100 GLN C C 13 175.889 0.007 . . . . . . . 354 Q CO . 52369 1 413 . 1 . 1 100 100 GLN CA C 13 56.276 0.060 . . . . . . . 354 Q CA . 52369 1 414 . 1 . 1 100 100 GLN CB C 13 29.156 0.060 . . . . . . . 354 Q CB . 52369 1 415 . 1 . 1 100 100 GLN N N 15 120.236 0.033 . . . . . . . 354 Q N . 52369 1 416 . 1 . 1 101 101 ASN H H 1 8.565 0.003 . . . . . . . 355 N HN . 52369 1 417 . 1 . 1 101 101 ASN C C 13 175.282 0.008 . . . . . . . 355 N CO . 52369 1 418 . 1 . 1 101 101 ASN CA C 13 53.319 0.090 . . . . . . . 355 N CA . 52369 1 419 . 1 . 1 101 101 ASN CB C 13 38.536 0.103 . . . . . . . 355 N CB . 52369 1 420 . 1 . 1 101 101 ASN N N 15 119.250 0.014 . . . . . . . 355 N N . 52369 1 421 . 1 . 1 102 102 GLN H H 1 8.489 0.005 . . . . . . . 356 Q HN . 52369 1 422 . 1 . 1 102 102 GLN C C 13 176.520 0.017 . . . . . . . 356 Q CO . 52369 1 423 . 1 . 1 102 102 GLN CA C 13 56.155 0.034 . . . . . . . 356 Q CA . 52369 1 424 . 1 . 1 102 102 GLN CB C 13 29.157 0.073 . . . . . . . 356 Q CB . 52369 1 425 . 1 . 1 102 102 GLN N N 15 120.223 0.002 . . . . . . . 356 Q N . 52369 1 426 . 1 . 1 103 103 GLY H H 1 8.544 0.008 . . . . . . . 357 G HN . 52369 1 427 . 1 . 1 103 103 GLY C C 13 173.925 0.013 . . . . . . . 357 G CO . 52369 1 428 . 1 . 1 103 103 GLY CA C 13 45.322 0.034 . . . . . . . 357 G CA . 52369 1 429 . 1 . 1 103 103 GLY N N 15 109.519 0.007 . . . . . . . 357 G N . 52369 1 430 . 1 . 1 104 104 ASN H H 1 8.398 0.004 . . . . . . . 358 N HN . 52369 1 431 . 1 . 1 104 104 ASN C C 13 175.427 0.008 . . . . . . . 358 N CO . 52369 1 432 . 1 . 1 104 104 ASN CA C 13 53.174 0.034 . . . . . . . 358 N CA . 52369 1 433 . 1 . 1 104 104 ASN CB C 13 38.608 0.060 . . . . . . . 358 N CB . 52369 1 434 . 1 . 1 104 104 ASN N N 15 118.781 0.000 . . . . . . . 358 N N . 52369 1 435 . 1 . 1 105 105 MET H H 1 8.418 0.002 . . . . . . . 359 M HN . 52369 1 436 . 1 . 1 105 105 MET C C 13 176.165 0.007 . . . . . . . 359 M CO . 52369 1 437 . 1 . 1 105 105 MET CA C 13 55.501 0.034 . . . . . . . 359 M CA . 52369 1 438 . 1 . 1 105 105 MET CB C 13 32.538 0.035 . . . . . . . 359 M CB . 52369 1 439 . 1 . 1 105 105 MET N N 15 120.652 0.010 . . . . . . . 359 M N . 52369 1 440 . 1 . 1 106 106 GLN H H 1 8.465 0.002 . . . . . . . 360 Q HN . 52369 1 441 . 1 . 1 106 106 GLN C C 13 175.646 0.011 . . . . . . . 360 Q CO . 52369 1 442 . 1 . 1 106 106 GLN CA C 13 55.821 0.084 . . . . . . . 360 Q CA . 52369 1 443 . 1 . 1 106 106 GLN CB C 13 29.210 0.038 . . . . . . . 360 Q CB . 52369 1 444 . 1 . 1 106 106 GLN N N 15 121.535 0.022 . . . . . . . 360 Q N . 52369 1 445 . 1 . 1 107 107 ARG H H 1 8.445 0.004 . . . . . . . 361 R HN . 52369 1 446 . 1 . 1 107 107 ARG C C 13 176.012 0.014 . . . . . . . 361 R CO . 52369 1 447 . 1 . 1 107 107 ARG CA C 13 55.906 0.067 . . . . . . . 361 R CA . 52369 1 448 . 1 . 1 107 107 ARG CB C 13 31.144 0.027 . . . . . . . 361 R CB . 52369 1 449 . 1 . 1 107 107 ARG N N 15 122.801 0.013 . . . . . . . 361 R N . 52369 1 450 . 1 . 1 108 108 GLU H H 1 8.576 0.002 . . . . . . . 362 E HN . 52369 1 451 . 1 . 1 108 108 GLU C C 13 174.705 0.000 . . . . . . . 362 E CO . 52369 1 452 . 1 . 1 108 108 GLU CA C 13 54.333 0.000 . . . . . . . 362 E CA . 52369 1 453 . 1 . 1 108 108 GLU CB C 13 29.418 0.000 . . . . . . . 362 E CB . 52369 1 454 . 1 . 1 108 108 GLU N N 15 123.615 0.030 . . . . . . . 362 E N . 52369 1 455 . 1 . 1 109 109 PRO C C 13 176.733 0.006 . . . . . . . 363 P CO . 52369 1 456 . 1 . 1 109 109 PRO CA C 13 63.428 0.074 . . . . . . . 363 P CA . 52369 1 457 . 1 . 1 109 109 PRO CB C 13 32.094 0.058 . . . . . . . 363 P CB . 52369 1 458 . 1 . 1 110 110 ASN H H 1 8.652 0.003 . . . . . . . 364 N HN . 52369 1 459 . 1 . 1 110 110 ASN C C 13 175.256 0.006 . . . . . . . 364 N CO . 52369 1 460 . 1 . 1 110 110 ASN CA C 13 53.267 0.058 . . . . . . . 364 N CA . 52369 1 461 . 1 . 1 110 110 ASN CB C 13 38.531 0.027 . . . . . . . 364 N CB . 52369 1 462 . 1 . 1 110 110 ASN N N 15 118.266 0.030 . . . . . . . 364 N N . 52369 1 463 . 1 . 1 111 111 GLN H H 1 8.362 0.003 . . . . . . . 365 Q HN . 52369 1 464 . 1 . 1 111 111 GLN C C 13 175.541 0.004 . . . . . . . 365 Q CO . 52369 1 465 . 1 . 1 111 111 GLN CA C 13 55.787 0.072 . . . . . . . 365 Q CA . 52369 1 466 . 1 . 1 111 111 GLN CB C 13 29.476 0.047 . . . . . . . 365 Q CB . 52369 1 467 . 1 . 1 111 111 GLN N N 15 120.966 0.023 . . . . . . . 365 Q N . 52369 1 468 . 1 . 1 112 112 ALA H H 1 8.385 0.002 . . . . . . . 366 A HN . 52369 1 469 . 1 . 1 112 112 ALA C C 13 177.467 0.010 . . . . . . . 366 A CO . 52369 1 470 . 1 . 1 112 112 ALA CA C 13 52.433 0.027 . . . . . . . 366 A CA . 52369 1 471 . 1 . 1 112 112 ALA CB C 13 19.108 0.062 . . . . . . . 366 A CB . 52369 1 472 . 1 . 1 112 112 ALA N N 15 125.179 0.018 . . . . . . . 366 A N . 52369 1 473 . 1 . 1 113 113 PHE H H 1 8.334 0.002 . . . . . . . 367 F HN . 52369 1 474 . 1 . 1 113 113 PHE C C 13 176.431 0.002 . . . . . . . 367 F CO . 52369 1 475 . 1 . 1 113 113 PHE CA C 13 57.958 0.028 . . . . . . . 367 F CA . 52369 1 476 . 1 . 1 113 113 PHE CB C 13 39.539 0.047 . . . . . . . 367 F CB . 52369 1 477 . 1 . 1 113 113 PHE N N 15 119.860 0.030 . . . . . . . 367 F N . 52369 1 478 . 1 . 1 114 114 GLY H H 1 8.405 0.003 . . . . . . . 368 G HN . 52369 1 479 . 1 . 1 114 114 GLY C C 13 174.155 0.015 . . . . . . . 368 G CO . 52369 1 480 . 1 . 1 114 114 GLY CA C 13 45.201 0.027 . . . . . . . 368 G CA . 52369 1 481 . 1 . 1 114 114 GLY N N 15 111.112 0.009 . . . . . . . 368 G N . 52369 1 482 . 1 . 1 115 115 SER H H 1 8.353 0.002 . . . . . . . 369 S HN . 52369 1 483 . 1 . 1 115 115 SER C C 13 175.038 0.000 . . . . . . . 369 S CO . 52369 1 484 . 1 . 1 115 115 SER CA C 13 58.462 0.145 . . . . . . . 369 S CA . 52369 1 485 . 1 . 1 115 115 SER CB C 13 63.833 0.054 . . . . . . . 369 S CB . 52369 1 486 . 1 . 1 115 115 SER N N 15 115.768 0.000 . . . . . . . 369 S N . 52369 1 487 . 1 . 1 116 116 GLY H H 1 8.546 0.001 . . . . . . . 370 G HN . 52369 1 488 . 1 . 1 116 116 GLY C C 13 173.938 0.006 . . . . . . . 370 G CO . 52369 1 489 . 1 . 1 116 116 GLY CA C 13 45.487 0.031 . . . . . . . 370 G CA . 52369 1 490 . 1 . 1 116 116 GLY N N 15 110.772 0.000 . . . . . . . 370 G N . 52369 1 491 . 1 . 1 117 117 ASN H H 1 8.388 0.005 . . . . . . . 371 N HN . 52369 1 492 . 1 . 1 117 117 ASN C C 13 175.040 0.012 . . . . . . . 371 N CO . 52369 1 493 . 1 . 1 117 117 ASN CA C 13 53.174 0.124 . . . . . . . 371 N CA . 52369 1 494 . 1 . 1 117 117 ASN CB C 13 38.572 0.037 . . . . . . . 371 N CB . 52369 1 495 . 1 . 1 117 117 ASN N N 15 118.620 0.000 . . . . . . . 371 N N . 52369 1 496 . 1 . 1 118 118 ASN H H 1 8.552 0.003 . . . . . . . 372 N HN . 52369 1 497 . 1 . 1 118 118 ASN C C 13 175.180 0.001 . . . . . . . 372 N CO . 52369 1 498 . 1 . 1 118 118 ASN CA C 13 53.247 0.069 . . . . . . . 372 N CA . 52369 1 499 . 1 . 1 118 118 ASN CB C 13 38.584 0.247 . . . . . . . 372 N CB . 52369 1 500 . 1 . 1 118 118 ASN N N 15 119.541 0.000 . . . . . . . 372 N N . 52369 1 501 . 1 . 1 119 119 SER H H 1 8.324 0.002 . . . . . . . 373 S HN . 52369 1 502 . 1 . 1 119 119 SER C C 13 174.154 0.000 . . . . . . . 373 S CO . 52369 1 503 . 1 . 1 119 119 SER CA C 13 58.458 0.059 . . . . . . . 373 S CA . 52369 1 504 . 1 . 1 119 119 SER CB C 13 63.645 0.091 . . . . . . . 373 S CB . 52369 1 505 . 1 . 1 119 119 SER N N 15 116.301 0.000 . . . . . . . 373 S N . 52369 1 506 . 1 . 1 120 120 TYR H H 1 8.326 0.002 . . . . . . . 374 Y HN . 52369 1 507 . 1 . 1 120 120 TYR C C 13 175.935 0.006 . . . . . . . 374 Y CO . 52369 1 508 . 1 . 1 120 120 TYR CA C 13 58.031 0.055 . . . . . . . 374 Y CA . 52369 1 509 . 1 . 1 120 120 TYR CB C 13 38.630 0.014 . . . . . . . 374 Y CB . 52369 1 510 . 1 . 1 120 120 TYR N N 15 122.320 0.024 . . . . . . . 374 Y N . 52369 1 511 . 1 . 1 121 121 SER H H 1 8.355 0.002 . . . . . . . 375 S HN . 52369 1 512 . 1 . 1 121 121 SER C C 13 174.766 0.000 . . . . . . . 375 S CO . 52369 1 513 . 1 . 1 121 121 SER CA C 13 58.237 0.002 . . . . . . . 375 S CA . 52369 1 514 . 1 . 1 121 121 SER CB C 13 63.838 0.059 . . . . . . . 375 S CB . 52369 1 515 . 1 . 1 121 121 SER N N 15 118.334 0.022 . . . . . . . 375 S N . 52369 1 516 . 1 . 1 122 122 GLY H H 1 7.951 0.002 . . . . . . . 376 G HN . 52369 1 517 . 1 . 1 122 122 GLY C C 13 174.099 0.009 . . . . . . . 376 G CO . 52369 1 518 . 1 . 1 122 122 GLY CA C 13 45.201 0.034 . . . . . . . 376 G CA . 52369 1 519 . 1 . 1 122 122 GLY N N 15 110.668 0.021 . . . . . . . 376 G N . 52369 1 520 . 1 . 1 123 123 SER H H 1 8.323 0.003 . . . . . . . 377 S HN . 52369 1 521 . 1 . 1 123 123 SER C C 13 174.477 0.000 . . . . . . . 377 S CO . 52369 1 522 . 1 . 1 123 123 SER CA C 13 58.337 0.034 . . . . . . . 377 S CA . 52369 1 523 . 1 . 1 123 123 SER CB C 13 63.668 0.034 . . . . . . . 377 S CB . 52369 1 524 . 1 . 1 123 123 SER N N 15 115.665 0.005 . . . . . . . 377 S N . 52369 1 525 . 1 . 1 124 124 ASN H H 1 8.633 0.001 . . . . . . . 378 N HN . 52369 1 526 . 1 . 1 124 124 ASN C C 13 175.385 0.009 . . . . . . . 378 N CO . 52369 1 527 . 1 . 1 124 124 ASN CA C 13 53.102 0.069 . . . . . . . 378 N CA . 52369 1 528 . 1 . 1 124 124 ASN CB C 13 38.778 0.034 . . . . . . . 378 N CB . 52369 1 529 . 1 . 1 124 124 ASN N N 15 121.059 0.007 . . . . . . . 378 N N . 52369 1 530 . 1 . 1 125 125 SER H H 1 8.417 0.002 . . . . . . . 379 S HN . 52369 1 531 . 1 . 1 125 125 SER C C 13 175.089 0.000 . . . . . . . 379 S CO . 52369 1 532 . 1 . 1 125 125 SER CA C 13 58.627 0.090 . . . . . . . 379 S CA . 52369 1 533 . 1 . 1 125 125 SER CB C 13 63.717 0.034 . . . . . . . 379 S CB . 52369 1 534 . 1 . 1 125 125 SER N N 15 116.405 0.015 . . . . . . . 379 S N . 52369 1 535 . 1 . 1 126 126 GLY H H 1 8.521 0.004 . . . . . . . 380 G HN . 52369 1 536 . 1 . 1 126 126 GLY C C 13 173.813 0.001 . . . . . . . 380 G CO . 52369 1 537 . 1 . 1 126 126 GLY CA C 13 45.225 0.059 . . . . . . . 380 G CA . 52369 1 538 . 1 . 1 126 126 GLY N N 15 111.077 0.000 . . . . . . . 380 G N . 52369 1 539 . 1 . 1 127 127 ALA H H 1 8.112 0.001 . . . . . . . 381 A HN . 52369 1 540 . 1 . 1 127 127 ALA C C 13 177.433 0.005 . . . . . . . 381 A CO . 52369 1 541 . 1 . 1 127 127 ALA CA C 13 52.345 0.060 . . . . . . . 381 A CA . 52369 1 542 . 1 . 1 127 127 ALA CB C 13 19.249 0.038 . . . . . . . 381 A CB . 52369 1 543 . 1 . 1 127 127 ALA N N 15 123.752 0.030 . . . . . . . 381 A N . 52369 1 544 . 1 . 1 128 128 ALA H H 1 8.361 0.001 . . . . . . . 382 A HN . 52369 1 545 . 1 . 1 128 128 ALA C C 13 177.887 0.004 . . . . . . . 382 A CO . 52369 1 546 . 1 . 1 128 128 ALA CA C 13 52.253 0.035 . . . . . . . 382 A CA . 52369 1 547 . 1 . 1 128 128 ALA CB C 13 18.929 0.091 . . . . . . . 382 A CB . 52369 1 548 . 1 . 1 128 128 ALA N N 15 123.620 0.022 . . . . . . . 382 A N . 52369 1 549 . 1 . 1 129 129 ILE H H 1 8.265 0.002 . . . . . . . 383 I HN . 52369 1 550 . 1 . 1 129 129 ILE C C 13 177.041 0.004 . . . . . . . 383 I CO . 52369 1 551 . 1 . 1 129 129 ILE CA C 13 61.318 0.068 . . . . . . . 383 I CA . 52369 1 552 . 1 . 1 129 129 ILE CB C 13 38.608 0.000 . . . . . . . 383 I CB . 52369 1 553 . 1 . 1 129 129 ILE N N 15 120.723 0.017 . . . . . . . 383 I N . 52369 1 554 . 1 . 1 130 130 GLY H H 1 8.633 0.003 . . . . . . . 384 G HN . 52369 1 555 . 1 . 1 130 130 GLY C C 13 174.697 0.011 . . . . . . . 384 G CO . 52369 1 556 . 1 . 1 130 130 GLY CA C 13 45.152 0.060 . . . . . . . 384 G CA . 52369 1 557 . 1 . 1 130 130 GLY N N 15 113.363 0.030 . . . . . . . 384 G N . 52369 1 558 . 1 . 1 131 131 GLY H H 1 8.413 0.004 . . . . . . . 385 G HN . 52369 1 559 . 1 . 1 131 131 GLY C C 13 174.819 0.018 . . . . . . . 385 G CO . 52369 1 560 . 1 . 1 131 131 GLY CA C 13 45.322 0.034 . . . . . . . 385 G CA . 52369 1 561 . 1 . 1 131 131 GLY N N 15 108.820 0.000 . . . . . . . 385 G N . 52369 1 562 . 1 . 1 132 132 GLY H H 1 8.453 0.002 . . . . . . . 386 G HN . 52369 1 563 . 1 . 1 132 132 GLY C C 13 174.313 0.046 . . . . . . . 386 G CO . 52369 1 564 . 1 . 1 132 132 GLY CA C 13 45.249 0.124 . . . . . . . 386 G CA . 52369 1 565 . 1 . 1 132 132 GLY N N 15 109.005 0.000 . . . . . . . 386 G N . 52369 1 566 . 1 . 1 133 133 SER H H 1 8.389 0.002 . . . . . . . 387 S HN . 52369 1 567 . 1 . 1 133 133 SER C C 13 174.531 0.000 . . . . . . . 387 S CO . 52369 1 568 . 1 . 1 133 133 SER CA C 13 58.409 0.190 . . . . . . . 387 S CA . 52369 1 569 . 1 . 1 133 133 SER CB C 13 63.910 0.000 . . . . . . . 387 S CB . 52369 1 570 . 1 . 1 133 133 SER N N 15 115.861 0.000 . . . . . . . 387 S N . 52369 1 571 . 1 . 1 134 134 ALA H H 1 8.542 0.002 . . . . . . . 388 A HN . 52369 1 572 . 1 . 1 134 134 ALA C C 13 177.923 0.001 . . . . . . . 388 A CO . 52369 1 573 . 1 . 1 134 134 ALA CA C 13 52.679 0.036 . . . . . . . 388 A CA . 52369 1 574 . 1 . 1 134 134 ALA CB C 13 19.049 0.017 . . . . . . . 388 A CB . 52369 1 575 . 1 . 1 134 134 ALA N N 15 126.181 0.023 . . . . . . . 388 A N . 52369 1 576 . 1 . 1 135 135 SER H H 1 8.362 0.001 . . . . . . . 389 S HN . 52369 1 577 . 1 . 1 135 135 SER C C 13 174.410 0.000 . . . . . . . 389 S CO . 52369 1 578 . 1 . 1 135 135 SER CA C 13 58.505 0.083 . . . . . . . 389 S CA . 52369 1 579 . 1 . 1 135 135 SER CB C 13 63.665 0.020 . . . . . . . 389 S CB . 52369 1 580 . 1 . 1 135 135 SER N N 15 114.945 0.023 . . . . . . . 389 S N . 52369 1 581 . 1 . 1 136 136 ASN H H 1 8.468 0.002 . . . . . . . 390 N HN . 52369 1 582 . 1 . 1 136 136 ASN C C 13 175.037 0.004 . . . . . . . 390 N CO . 52369 1 583 . 1 . 1 136 136 ASN CA C 13 53.029 0.034 . . . . . . . 390 N CA . 52369 1 584 . 1 . 1 136 136 ASN CB C 13 38.802 0.033 . . . . . . . 390 N CB . 52369 1 585 . 1 . 1 136 136 ASN N N 15 120.932 0.047 . . . . . . . 390 N N . 52369 1 586 . 1 . 1 137 137 ALA H H 1 8.355 0.001 . . . . . . . 391 A HN . 52369 1 587 . 1 . 1 137 137 ALA C C 13 178.221 0.004 . . . . . . . 391 A CO . 52369 1 588 . 1 . 1 137 137 ALA CA C 13 52.835 0.035 . . . . . . . 391 A CA . 52369 1 589 . 1 . 1 137 137 ALA CB C 13 19.026 0.068 . . . . . . . 391 A CB . 52369 1 590 . 1 . 1 137 137 ALA N N 15 124.383 0.018 . . . . . . . 391 A N . 52369 1 591 . 1 . 1 138 138 GLY H H 1 8.462 0.001 . . . . . . . 392 G HN . 52369 1 592 . 1 . 1 138 138 GLY C C 13 174.381 0.013 . . . . . . . 392 G CO . 52369 1 593 . 1 . 1 138 138 GLY CA C 13 45.201 0.035 . . . . . . . 392 G CA . 52369 1 594 . 1 . 1 138 138 GLY N N 15 108.190 0.025 . . . . . . . 392 G N . 52369 1 595 . 1 . 1 139 139 SER H H 1 8.323 0.003 . . . . . . . 393 S HN . 52369 1 596 . 1 . 1 139 139 SER C C 13 175.197 0.012 . . . . . . . 393 S CO . 52369 1 597 . 1 . 1 139 139 SER CA C 13 58.530 0.060 . . . . . . . 393 S CA . 52369 1 598 . 1 . 1 139 139 SER CB C 13 63.935 0.091 . . . . . . . 393 S CB . 52369 1 599 . 1 . 1 139 139 SER N N 15 115.849 0.000 . . . . . . . 393 S N . 52369 1 600 . 1 . 1 140 140 GLY H H 1 8.618 0.002 . . . . . . . 394 G HN . 52369 1 601 . 1 . 1 140 140 GLY C C 13 174.295 0.030 . . . . . . . 394 G CO . 52369 1 602 . 1 . 1 140 140 GLY CA C 13 45.201 0.068 . . . . . . . 394 G CA . 52369 1 603 . 1 . 1 140 140 GLY N N 15 111.219 0.017 . . . . . . . 394 G N . 52369 1 604 . 1 . 1 141 141 SER H H 1 8.400 0.002 . . . . . . . 395 S HN . 52369 1 605 . 1 . 1 141 141 SER C C 13 175.245 0.000 . . . . . . . 395 S CO . 52369 1 606 . 1 . 1 141 141 SER CA C 13 58.494 0.036 . . . . . . . 395 S CA . 52369 1 607 . 1 . 1 141 141 SER CB C 13 63.766 0.102 . . . . . . . 395 S CB . 52369 1 608 . 1 . 1 141 141 SER N N 15 115.918 0.000 . . . . . . . 395 S N . 52369 1 609 . 1 . 1 142 142 GLY H H 1 8.457 0.003 . . . . . . . 396 G HN . 52369 1 610 . 1 . 1 142 142 GLY C C 13 173.879 0.013 . . . . . . . 396 G CO . 52369 1 611 . 1 . 1 142 142 GLY CA C 13 45.128 0.069 . . . . . . . 396 G CA . 52369 1 612 . 1 . 1 142 142 GLY N N 15 110.642 0.008 . . . . . . . 396 G N . 52369 1 613 . 1 . 1 143 143 PHE H H 1 8.264 0.002 . . . . . . . 397 F HN . 52369 1 614 . 1 . 1 143 143 PHE C C 13 175.884 0.008 . . . . . . . 397 F CO . 52369 1 615 . 1 . 1 143 143 PHE CA C 13 57.982 0.030 . . . . . . . 397 F CA . 52369 1 616 . 1 . 1 143 143 PHE CB C 13 39.516 0.038 . . . . . . . 397 F CB . 52369 1 617 . 1 . 1 143 143 PHE N N 15 120.546 0.026 . . . . . . . 397 F N . 52369 1 618 . 1 . 1 144 144 ASN H H 1 8.598 0.002 . . . . . . . 398 N HN . 52369 1 619 . 1 . 1 144 144 ASN C C 13 175.410 0.010 . . . . . . . 398 N CO . 52369 1 620 . 1 . 1 144 144 ASN CA C 13 53.029 0.034 . . . . . . . 398 N CA . 52369 1 621 . 1 . 1 144 144 ASN CB C 13 38.665 0.054 . . . . . . . 398 N CB . 52369 1 622 . 1 . 1 144 144 ASN N N 15 121.960 0.035 . . . . . . . 398 N N . 52369 1 623 . 1 . 1 145 145 GLY H H 1 7.938 0.002 . . . . . . . 399 G HN . 52369 1 624 . 1 . 1 145 145 GLY C C 13 174.393 0.018 . . . . . . . 399 G CO . 52369 1 625 . 1 . 1 145 145 GLY CA C 13 45.491 0.033 . . . . . . . 399 G CA . 52369 1 626 . 1 . 1 145 145 GLY N N 15 108.743 0.033 . . . . . . . 399 G N . 52369 1 627 . 1 . 1 146 146 GLY H H 1 8.154 0.002 . . . . . . . 400 G HN . 52369 1 628 . 1 . 1 146 146 GLY C C 13 173.946 0.007 . . . . . . . 400 G CO . 52369 1 629 . 1 . 1 146 146 GLY CA C 13 44.886 0.034 . . . . . . . 400 G CA . 52369 1 630 . 1 . 1 146 146 GLY N N 15 108.329 0.005 . . . . . . . 400 G N . 52369 1 631 . 1 . 1 147 147 PHE H H 1 8.283 0.003 . . . . . . . 401 F HN . 52369 1 632 . 1 . 1 147 147 PHE C C 13 176.493 0.009 . . . . . . . 401 F CO . 52369 1 633 . 1 . 1 147 147 PHE CA C 13 58.094 0.000 . . . . . . . 401 F CA . 52369 1 634 . 1 . 1 147 147 PHE CB C 13 39.457 0.034 . . . . . . . 401 F CB . 52369 1 635 . 1 . 1 147 147 PHE N N 15 120.162 0.000 . . . . . . . 401 F N . 52369 1 636 . 1 . 1 148 148 GLY H H 1 8.544 0.003 . . . . . . . 402 G HN . 52369 1 637 . 1 . 1 148 148 GLY C C 13 174.082 0.011 . . . . . . . 402 G CO . 52369 1 638 . 1 . 1 148 148 GLY CA C 13 45.153 0.000 . . . . . . . 402 G CA . 52369 1 639 . 1 . 1 148 148 GLY N N 15 111.157 0.000 . . . . . . . 402 G N . 52369 1 640 . 1 . 1 149 149 SER H H 1 8.325 0.003 . . . . . . . 403 S HN . 52369 1 641 . 1 . 1 149 149 SER C C 13 174.793 0.000 . . . . . . . 403 S CO . 52369 1 642 . 1 . 1 149 149 SER CA C 13 58.351 0.076 . . . . . . . 403 S CA . 52369 1 643 . 1 . 1 149 149 SER CB C 13 63.977 0.099 . . . . . . . 403 S CB . 52369 1 644 . 1 . 1 149 149 SER N N 15 115.978 0.000 . . . . . . . 403 S N . 52369 1 645 . 1 . 1 150 150 SER H H 1 8.566 0.001 . . . . . . . 404 S HN . 52369 1 646 . 1 . 1 150 150 SER C C 13 174.792 0.000 . . . . . . . 404 S CO . 52369 1 647 . 1 . 1 150 150 SER CA C 13 58.615 0.055 . . . . . . . 404 S CA . 52369 1 648 . 1 . 1 150 150 SER CB C 13 63.644 0.070 . . . . . . . 404 S CB . 52369 1 649 . 1 . 1 150 150 SER N N 15 118.022 0.032 . . . . . . . 404 S N . 52369 1 650 . 1 . 1 151 151 MET H H 1 8.497 0.003 . . . . . . . 405 M HN . 52369 1 651 . 1 . 1 151 151 MET C C 13 176.064 0.009 . . . . . . . 405 M CO . 52369 1 652 . 1 . 1 151 151 MET CA C 13 55.731 0.036 . . . . . . . 405 M CA . 52369 1 653 . 1 . 1 151 151 MET CB C 13 32.462 0.106 . . . . . . . 405 M CB . 52369 1 654 . 1 . 1 151 151 MET N N 15 122.133 0.029 . . . . . . . 405 M N . 52369 1 655 . 1 . 1 152 152 ASP H H 1 8.334 0.002 . . . . . . . 406 D HN . 52369 1 656 . 1 . 1 152 152 ASP C C 13 176.417 0.006 . . . . . . . 406 D CO . 52369 1 657 . 1 . 1 152 152 ASP CA C 13 54.334 0.036 . . . . . . . 406 D CA . 52369 1 658 . 1 . 1 152 152 ASP CB C 13 41.085 0.055 . . . . . . . 406 D CB . 52369 1 659 . 1 . 1 152 152 ASP N N 15 121.346 0.019 . . . . . . . 406 D N . 52369 1 660 . 1 . 1 153 153 SER H H 1 8.380 0.002 . . . . . . . 407 S HN . 52369 1 661 . 1 . 1 153 153 SER C C 13 174.925 0.000 . . . . . . . 407 S CO . 52369 1 662 . 1 . 1 153 153 SER CA C 13 58.834 0.163 . . . . . . . 407 S CA . 52369 1 663 . 1 . 1 153 153 SER CB C 13 63.551 0.022 . . . . . . . 407 S CB . 52369 1 664 . 1 . 1 153 153 SER N N 15 117.014 0.028 . . . . . . . 407 S N . 52369 1 665 . 1 . 1 154 154 LYS H H 1 8.456 0.002 . . . . . . . 408 K HN . 52369 1 666 . 1 . 1 154 154 LYS C C 13 177.003 0.006 . . . . . . . 408 K CO . 52369 1 667 . 1 . 1 154 154 LYS CA C 13 56.529 0.080 . . . . . . . 408 K CA . 52369 1 668 . 1 . 1 154 154 LYS CB C 13 32.598 0.034 . . . . . . . 408 K CB . 52369 1 669 . 1 . 1 154 154 LYS N N 15 123.038 0.040 . . . . . . . 408 K N . 52369 1 670 . 1 . 1 155 155 SER H H 1 8.371 0.003 . . . . . . . 409 S HN . 52369 1 671 . 1 . 1 155 155 SER C C 13 174.828 0.000 . . . . . . . 409 S CO . 52369 1 672 . 1 . 1 155 155 SER CA C 13 58.389 0.064 . . . . . . . 409 S CA . 52369 1 673 . 1 . 1 155 155 SER CB C 13 63.738 0.038 . . . . . . . 409 S CB . 52369 1 674 . 1 . 1 155 155 SER N N 15 116.594 0.019 . . . . . . . 409 S N . 52369 1 675 . 1 . 1 156 156 SER H H 1 8.473 0.001 . . . . . . . 410 S HN . 52369 1 676 . 1 . 1 156 156 SER C C 13 175.102 0.000 . . . . . . . 410 S CO . 52369 1 677 . 1 . 1 156 156 SER CA C 13 58.724 0.034 . . . . . . . 410 S CA . 52369 1 678 . 1 . 1 156 156 SER CB C 13 63.983 0.000 . . . . . . . 410 S CB . 52369 1 679 . 1 . 1 156 156 SER N N 15 118.015 0.034 . . . . . . . 410 S N . 52369 1 680 . 1 . 1 157 157 GLY H H 1 8.517 0.003 . . . . . . . 411 G HN . 52369 1 681 . 1 . 1 157 157 GLY C C 13 174.773 0.002 . . . . . . . 411 G CO . 52369 1 682 . 1 . 1 157 157 GLY CA C 13 45.201 0.014 . . . . . . . 411 G CA . 52369 1 683 . 1 . 1 157 157 GLY N N 15 110.835 0.000 . . . . . . . 411 G N . 52369 1 684 . 1 . 1 158 158 GLY H H 1 8.409 0.001 . . . . . . . 412 G HN . 52369 1 685 . 1 . 1 158 158 GLY C C 13 174.670 0.009 . . . . . . . 412 G CO . 52369 1 686 . 1 . 1 158 158 GLY CA C 13 45.414 0.028 . . . . . . . 412 G CA . 52369 1 687 . 1 . 1 158 158 GLY N N 15 108.921 0.000 . . . . . . . 412 G N . 52369 1 688 . 1 . 1 159 159 GLY H H 1 8.436 0.002 . . . . . . . 413 G HN . 52369 1 689 . 1 . 1 159 159 GLY C C 13 173.347 0.020 . . . . . . . 413 G CO . 52369 1 690 . 1 . 1 159 159 GLY CA C 13 45.106 0.037 . . . . . . . 413 G CA . 52369 1 691 . 1 . 1 159 159 GLY N N 15 109.259 0.000 . . . . . . . 413 G N . 52369 1 692 . 1 . 1 160 160 MET H H 1 7.993 0.002 . . . . . . . 414 M HN . 52369 1 693 . 1 . 1 160 160 MET C C 13 173.066 0.000 . . . . . . . 414 M CO . 52369 1 694 . 1 . 1 160 160 MET CA C 13 56.881 0.000 . . . . . . . 414 M CA . 52369 1 695 . 1 . 1 160 160 MET CB C 13 33.599 0.000 . . . . . . . 414 M CB . 52369 1 stop_ save_