data_53908 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53908 _Entry.Title ; TDP-43 CTD Oxidized ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-07-07 _Entry.Accession_date 2026-07-07 _Entry.Last_release_date 2026-07-07 _Entry.Original_release_date 2026-07-07 _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 Ryan Puterbaugh . . . . 53908 2 Renjith Viswanathan . . . . 53908 3 Nicolas Fawzi . . . . 53908 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Brown University' . 53908 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53908 heteronucl_T2_relaxation 1 53908 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 145 53908 '15N chemical shifts' 142 53908 '1H chemical shifts' 142 53908 'T2 relaxation values' 121 53908 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 . . 2026-07-17 . original BMRB . 53908 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53908 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Methionine oxidation alters both helical assembly and disordered contacts in human TDP-43 C-terminal domain phase separation ; _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev PNAS _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Ryan Puterbaugh . . . . 53908 1 2 Renjith Viswanathan . . . . 53908 1 3 Nicolas Fawzi . . . . 53908 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53908 _Assembly.ID 1 _Assembly.Name 'TDP-43 CTD Oxidized' _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 14564.54 _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 CTD Oxidized' 1 $entity_1 . . yes native no no . . . 53908 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53908 _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 ; NRQLERSGRFGGNPGGFGNQ GGFGNSRGGGAGLGNNQGSN XGGGXNFGAFSINPAXXAAA QAALQSSWGXXGXLASQQNQ SGPSGNNQNQGNXQREPNQA FGSGNNSYSGSNSGAAIGWG SASNAGSGSGFNGGFGSSXD SKSSGWGX ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 148 _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 'Methionine residues all oxidized to methionine sulfoxide' _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 1 267 ASN . 53908 1 2 268 ARG . 53908 1 3 269 GLN . 53908 1 4 270 LEU . 53908 1 5 271 GLU . 53908 1 6 272 ARG . 53908 1 7 273 SER . 53908 1 8 274 GLY . 53908 1 9 275 ARG . 53908 1 10 276 PHE . 53908 1 11 277 GLY . 53908 1 12 278 GLY . 53908 1 13 279 ASN . 53908 1 14 280 PRO . 53908 1 15 281 GLY . 53908 1 16 282 GLY . 53908 1 17 283 PHE . 53908 1 18 284 GLY . 53908 1 19 285 ASN . 53908 1 20 286 GLN . 53908 1 21 287 GLY . 53908 1 22 288 GLY . 53908 1 23 289 PHE . 53908 1 24 290 GLY . 53908 1 25 291 ASN . 53908 1 26 292 SER . 53908 1 27 293 ARG . 53908 1 28 294 GLY . 53908 1 29 295 GLY . 53908 1 30 296 GLY . 53908 1 31 297 ALA . 53908 1 32 298 GLY . 53908 1 33 299 LEU . 53908 1 34 300 GLY . 53908 1 35 301 ASN . 53908 1 36 302 ASN . 53908 1 37 303 GLN . 53908 1 38 304 GLY . 53908 1 39 305 SER . 53908 1 40 306 ASN . 53908 1 41 307 SME . 53908 1 42 308 GLY . 53908 1 43 309 GLY . 53908 1 44 310 GLY . 53908 1 45 311 SME . 53908 1 46 312 ASN . 53908 1 47 313 PHE . 53908 1 48 314 GLY . 53908 1 49 315 ALA . 53908 1 50 316 PHE . 53908 1 51 317 SER . 53908 1 52 318 ILE . 53908 1 53 319 ASN . 53908 1 54 320 PRO . 53908 1 55 321 ALA . 53908 1 56 322 SME . 53908 1 57 323 SME . 53908 1 58 324 ALA . 53908 1 59 325 ALA . 53908 1 60 326 ALA . 53908 1 61 327 GLN . 53908 1 62 328 ALA . 53908 1 63 329 ALA . 53908 1 64 330 LEU . 53908 1 65 331 GLN . 53908 1 66 332 SER . 53908 1 67 333 SER . 53908 1 68 334 TRP . 53908 1 69 335 GLY . 53908 1 70 336 SME . 53908 1 71 337 SME . 53908 1 72 338 GLY . 53908 1 73 339 SME . 53908 1 74 340 LEU . 53908 1 75 341 ALA . 53908 1 76 342 SER . 53908 1 77 343 GLN . 53908 1 78 344 GLN . 53908 1 79 345 ASN . 53908 1 80 346 GLN . 53908 1 81 347 SER . 53908 1 82 348 GLY . 53908 1 83 349 PRO . 53908 1 84 350 SER . 53908 1 85 351 GLY . 53908 1 86 352 ASN . 53908 1 87 353 ASN . 53908 1 88 354 GLN . 53908 1 89 355 ASN . 53908 1 90 356 GLN . 53908 1 91 357 GLY . 53908 1 92 358 ASN . 53908 1 93 359 SME . 53908 1 94 360 GLN . 53908 1 95 361 ARG . 53908 1 96 362 GLU . 53908 1 97 363 PRO . 53908 1 98 364 ASN . 53908 1 99 365 GLN . 53908 1 100 366 ALA . 53908 1 101 367 PHE . 53908 1 102 368 GLY . 53908 1 103 369 SER . 53908 1 104 370 GLY . 53908 1 105 371 ASN . 53908 1 106 372 ASN . 53908 1 107 373 SER . 53908 1 108 374 TYR . 53908 1 109 375 SER . 53908 1 110 376 GLY . 53908 1 111 377 SER . 53908 1 112 378 ASN . 53908 1 113 379 SER . 53908 1 114 380 GLY . 53908 1 115 381 ALA . 53908 1 116 382 ALA . 53908 1 117 383 ILE . 53908 1 118 384 GLY . 53908 1 119 385 TRP . 53908 1 120 386 GLY . 53908 1 121 387 SER . 53908 1 122 388 ALA . 53908 1 123 389 SER . 53908 1 124 390 ASN . 53908 1 125 391 ALA . 53908 1 126 392 GLY . 53908 1 127 393 SER . 53908 1 128 394 GLY . 53908 1 129 395 SER . 53908 1 130 396 GLY . 53908 1 131 397 PHE . 53908 1 132 398 ASN . 53908 1 133 399 GLY . 53908 1 134 400 GLY . 53908 1 135 401 PHE . 53908 1 136 402 GLY . 53908 1 137 403 SER . 53908 1 138 404 SER . 53908 1 139 405 SME . 53908 1 140 406 ASP . 53908 1 141 407 SER . 53908 1 142 408 LYS . 53908 1 143 409 SER . 53908 1 144 410 SER . 53908 1 145 411 GLY . 53908 1 146 412 TRP . 53908 1 147 413 GLY . 53908 1 148 414 SME . 53908 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 . ASN 1 1 53908 1 . ARG 2 2 53908 1 . GLN 3 3 53908 1 . LEU 4 4 53908 1 . GLU 5 5 53908 1 . ARG 6 6 53908 1 . SER 7 7 53908 1 . GLY 8 8 53908 1 . ARG 9 9 53908 1 . PHE 10 10 53908 1 . GLY 11 11 53908 1 . GLY 12 12 53908 1 . ASN 13 13 53908 1 . PRO 14 14 53908 1 . GLY 15 15 53908 1 . GLY 16 16 53908 1 . PHE 17 17 53908 1 . GLY 18 18 53908 1 . ASN 19 19 53908 1 . GLN 20 20 53908 1 . GLY 21 21 53908 1 . GLY 22 22 53908 1 . PHE 23 23 53908 1 . GLY 24 24 53908 1 . ASN 25 25 53908 1 . SER 26 26 53908 1 . ARG 27 27 53908 1 . GLY 28 28 53908 1 . GLY 29 29 53908 1 . GLY 30 30 53908 1 . ALA 31 31 53908 1 . GLY 32 32 53908 1 . LEU 33 33 53908 1 . GLY 34 34 53908 1 . ASN 35 35 53908 1 . ASN 36 36 53908 1 . GLN 37 37 53908 1 . GLY 38 38 53908 1 . SER 39 39 53908 1 . ASN 40 40 53908 1 . SME 41 41 53908 1 . GLY 42 42 53908 1 . GLY 43 43 53908 1 . GLY 44 44 53908 1 . SME 45 45 53908 1 . ASN 46 46 53908 1 . PHE 47 47 53908 1 . GLY 48 48 53908 1 . ALA 49 49 53908 1 . PHE 50 50 53908 1 . SER 51 51 53908 1 . ILE 52 52 53908 1 . ASN 53 53 53908 1 . PRO 54 54 53908 1 . ALA 55 55 53908 1 . SME 56 56 53908 1 . SME 57 57 53908 1 . ALA 58 58 53908 1 . ALA 59 59 53908 1 . ALA 60 60 53908 1 . GLN 61 61 53908 1 . ALA 62 62 53908 1 . ALA 63 63 53908 1 . LEU 64 64 53908 1 . GLN 65 65 53908 1 . SER 66 66 53908 1 . SER 67 67 53908 1 . TRP 68 68 53908 1 . GLY 69 69 53908 1 . SME 70 70 53908 1 . SME 71 71 53908 1 . GLY 72 72 53908 1 . SME 73 73 53908 1 . LEU 74 74 53908 1 . ALA 75 75 53908 1 . SER 76 76 53908 1 . GLN 77 77 53908 1 . GLN 78 78 53908 1 . ASN 79 79 53908 1 . GLN 80 80 53908 1 . SER 81 81 53908 1 . GLY 82 82 53908 1 . PRO 83 83 53908 1 . SER 84 84 53908 1 . GLY 85 85 53908 1 . ASN 86 86 53908 1 . ASN 87 87 53908 1 . GLN 88 88 53908 1 . ASN 89 89 53908 1 . GLN 90 90 53908 1 . GLY 91 91 53908 1 . ASN 92 92 53908 1 . SME 93 93 53908 1 . GLN 94 94 53908 1 . ARG 95 95 53908 1 . GLU 96 96 53908 1 . PRO 97 97 53908 1 . ASN 98 98 53908 1 . GLN 99 99 53908 1 . ALA 100 100 53908 1 . PHE 101 101 53908 1 . GLY 102 102 53908 1 . SER 103 103 53908 1 . GLY 104 104 53908 1 . ASN 105 105 53908 1 . ASN 106 106 53908 1 . SER 107 107 53908 1 . TYR 108 108 53908 1 . SER 109 109 53908 1 . GLY 110 110 53908 1 . SER 111 111 53908 1 . ASN 112 112 53908 1 . SER 113 113 53908 1 . GLY 114 114 53908 1 . ALA 115 115 53908 1 . ALA 116 116 53908 1 . ILE 117 117 53908 1 . GLY 118 118 53908 1 . TRP 119 119 53908 1 . GLY 120 120 53908 1 . SER 121 121 53908 1 . ALA 122 122 53908 1 . SER 123 123 53908 1 . ASN 124 124 53908 1 . ALA 125 125 53908 1 . GLY 126 126 53908 1 . SER 127 127 53908 1 . GLY 128 128 53908 1 . SER 129 129 53908 1 . GLY 130 130 53908 1 . PHE 131 131 53908 1 . ASN 132 132 53908 1 . GLY 133 133 53908 1 . GLY 134 134 53908 1 . PHE 135 135 53908 1 . GLY 136 136 53908 1 . SER 137 137 53908 1 . SER 138 138 53908 1 . SME 139 139 53908 1 . ASP 140 140 53908 1 . SER 141 141 53908 1 . LYS 142 142 53908 1 . SER 143 143 53908 1 . SER 144 144 53908 1 . GLY 145 145 53908 1 . TRP 146 146 53908 1 . GLY 147 147 53908 1 . SME 148 148 53908 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 53908 _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 . . . . . . . . . . . . . 53908 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 53908 _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 . . pJ411 . . . 53908 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SME _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SME _Chem_comp.Entry_ID 53908 _Chem_comp.ID SME _Chem_comp.Provenance PDB _Chem_comp.Name 'METHIONINE SULFOXIDE' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SME _Chem_comp.PDB_code SME _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code M _Chem_comp.Three_letter_code SME _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID MET _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 N O3 S' _Chem_comp.Formula_weight 165.211 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BA6 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CS(=O)CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 53908 SME C[S@@](=O)CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53908 SME C[S@@](=O)CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 53908 SME C[S](=O)CC[CH](N)C(O)=O SMILES CACTVS 3.341 53908 SME InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1 InChI InChI 1.03 53908 SME O=C(O)C(N)CCS(=O)C SMILES ACDLabs 10.04 53908 SME QEFRNWWLZKMPFJ-ZXPFJRLXSA-N InChIKey InChI 1.03 53908 SME stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 53908 SME '(2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53908 SME stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 7.763 . -0.195 . -10.134 . -1.797 -0.400 -1.472 1 . 53908 SME CA CA CA CA . C . . S 0 . . . 1 N N . . . . 6.958 . 0.781 . -10.922 . -0.566 0.400 -1.524 2 . 53908 SME CB CB CB CB . C . . N 0 . . . 1 N N . . . . 5.987 . -0.007 . -11.847 . 0.285 0.107 -0.288 3 . 53908 SME CG CG CG CG . C . . N 0 . . . 1 N N . . . . 5.729 . 0.796 . -13.133 . -0.504 0.467 0.972 4 . 53908 SME S S S S . S . . R 0 . . . 1 N N . . . . 4.691 . -0.181 . -14.233 . 0.506 0.120 2.438 5 . 53908 SME OE OE OE OE . O . . N 0 . . . 1 N N . . . . 5.421 . -1.423 . -14.572 . 0.742 -1.277 2.530 6 . 53908 SME CE CE CE CE . C . . N 0 . . . 1 N N . . . . 4.760 . 0.909 . -15.665 . -0.648 0.626 3.743 7 . 53908 SME C C C C . C . . N 0 . . . 1 N N . . . . 6.186 . 1.682 . -9.946 . 0.210 0.046 -2.765 8 . 53908 SME O O O O . O . . N 0 . . . 1 N N . . . . 5.088 . 2.131 . -10.217 . 0.137 -1.067 -3.227 9 . 53908 SME OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 6.817 . 1.912 . -8.824 . 0.985 0.968 -3.358 10 . 53908 SME H H H 1HN . H . . N 0 . . . 1 N N . . . . 7.570 . -0.314 . -9.184 . -2.230 -0.208 -0.581 11 . 53908 SME H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 8.248 . -0.869 . -10.726 . -1.512 -1.368 -1.453 12 . 53908 SME HA HA HA HA . H . . N 0 . . . 1 N N . . . . 7.644 . 1.398 . -11.474 . -0.823 1.459 -1.546 13 . 53908 SME HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 5.051 . -0.194 . -11.341 . 1.198 0.702 -0.326 14 . 53908 SME HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 6.421 . -0.960 . -12.111 . 0.542 -0.951 -0.266 15 . 53908 SME HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 6.662 . 1.016 . -13.632 . -1.417 -0.127 1.011 16 . 53908 SME HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 5.223 . 1.722 . -12.902 . -0.761 1.526 0.950 17 . 53908 SME HE1 HE1 HE1 1HE . H . . N 0 . . . 1 N N . . . . 4.397 . 1.889 . -15.391 . -0.182 0.477 4.717 18 . 53908 SME HE2 HE2 HE2 2HE . H . . N 0 . . . 1 N N . . . . 4.143 . 0.505 . -16.454 . -0.899 1.679 3.617 19 . 53908 SME HE3 HE3 HE3 3HE . H . . N 0 . . . 1 N N . . . . 5.780 . 0.986 . -16.011 . -1.555 0.025 3.678 20 . 53908 SME HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 6.339 . 2.469 . -8.220 . 1.484 0.741 -4.154 21 . 53908 SME stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 53908 SME 2 . SING N H N N 2 . 53908 SME 3 . SING N H2 N N 3 . 53908 SME 4 . SING CA CB N N 4 . 53908 SME 5 . SING CA C N N 5 . 53908 SME 6 . SING CA HA N N 6 . 53908 SME 7 . SING CB CG N N 7 . 53908 SME 8 . SING CB HB2 N N 8 . 53908 SME 9 . SING CB HB3 N N 9 . 53908 SME 10 . SING CG S N N 10 . 53908 SME 11 . SING CG HG2 N N 11 . 53908 SME 12 . SING CG HG3 N N 12 . 53908 SME 13 . DOUB S OE N N 13 . 53908 SME 14 . SING S CE N N 14 . 53908 SME 15 . SING CE HE1 N N 15 . 53908 SME 16 . SING CE HE2 N N 16 . 53908 SME 17 . SING CE HE3 N N 17 . 53908 SME 18 . DOUB C O N N 18 . 53908 SME 19 . SING C OXT N N 19 . 53908 SME 20 . SING OXT HXT N N 20 . 53908 SME stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53908 _Sample.ID 1 _Sample.Name 'TDP-43 CTD Oxidized' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 CTD Oxidized' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 55 20 90 uM . . . . 53908 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 53908 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'TDP-43 CTD Oxidized' _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 pH 6.1 . pH 53908 1 pressure 1 . atm 53908 1 temperature 298 . K 53908 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53908 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53908 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53908 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53908 2 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 53908 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 850 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 53908 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53908 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53908 1 3 'T2/R2 relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53908 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 53908 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'TDP-43 CTD Oxidized Chemical Shift Ref' _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 water protons . . . . ppm 4.7 internal indirect . . . . . . 53908 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 53908 1 N 15 water protons . . . . ppm 4.7 internal indirect . . . . . . 53908 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 53908 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'TDP-43 CTD Oxidized Chemical Shift Ref' _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' . . . 53908 1 2 '3D HNCACB' . . . 53908 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 . . 53908 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 3 3 GLN H H 1 8.439 0.002 . . . . . . . 269 Q H . 53908 1 2 . 1 . 1 3 3 GLN CA C 13 56.056 0.000 . . . . . . . 269 Q CA . 53908 1 3 . 1 . 1 3 3 GLN CB C 13 29.255 0.000 . . . . . . . 269 Q CB . 53908 1 4 . 1 . 1 3 3 GLN N N 15 121.484 0.029 . . . . . . . 269 Q N . 53908 1 5 . 1 . 1 4 4 LEU H H 1 8.246 0.004 . . . . . . . 270 L H . 53908 1 6 . 1 . 1 4 4 LEU CA C 13 55.690 0.000 . . . . . . . 270 L CA . 53908 1 7 . 1 . 1 4 4 LEU CB C 13 42.386 0.000 . . . . . . . 270 L CB . 53908 1 8 . 1 . 1 4 4 LEU N N 15 123.222 0.076 . . . . . . . 270 L N . 53908 1 9 . 1 . 1 5 5 GLU H H 1 8.390 0.011 . . . . . . . 271 E H . 53908 1 10 . 1 . 1 5 5 GLU CA C 13 56.435 0.000 . . . . . . . 271 E CA . 53908 1 11 . 1 . 1 5 5 GLU CB C 13 30.481 0.000 . . . . . . . 271 E CB . 53908 1 12 . 1 . 1 5 5 GLU N N 15 122.047 0.039 . . . . . . . 271 E N . 53908 1 13 . 1 . 1 6 6 ARG H H 1 8.417 0.002 . . . . . . . 272 R H . 53908 1 14 . 1 . 1 6 6 ARG CA C 13 56.490 0.000 . . . . . . . 272 R CA . 53908 1 15 . 1 . 1 6 6 ARG CB C 13 30.637 0.000 . . . . . . . 272 R CB . 53908 1 16 . 1 . 1 6 6 ARG N N 15 122.009 0.091 . . . . . . . 272 R N . 53908 1 17 . 1 . 1 7 7 SER H H 1 8.310 0.003 . . . . . . . 273 S H . 53908 1 18 . 1 . 1 7 7 SER CA C 13 58.657 0.000 . . . . . . . 273 S CA . 53908 1 19 . 1 . 1 7 7 SER CB C 13 64.028 0.000 . . . . . . . 273 S CB . 53908 1 20 . 1 . 1 7 7 SER N N 15 116.467 0.053 . . . . . . . 273 S N . 53908 1 21 . 1 . 1 8 8 GLY H H 1 8.396 0.000 . . . . . . . 274 G H . 53908 1 22 . 1 . 1 8 8 GLY N N 15 110.542 0.000 . . . . . . . 274 G N . 53908 1 23 . 1 . 1 9 9 ARG H H 1 8.097 0.000 . . . . . . . 275 R H . 53908 1 24 . 1 . 1 9 9 ARG N N 15 120.480 0.000 . . . . . . . 275 R N . 53908 1 25 . 1 . 1 10 10 PHE H H 1 8.341 0.000 . . . . . . . 276 F H . 53908 1 26 . 1 . 1 10 10 PHE N N 15 121.070 0.000 . . . . . . . 276 F N . 53908 1 27 . 1 . 1 11 11 GLY H H 1 8.284 0.000 . . . . . . . 277 G H . 53908 1 28 . 1 . 1 11 11 GLY N N 15 110.795 0.000 . . . . . . . 277 G N . 53908 1 29 . 1 . 1 12 12 GLY H H 1 7.914 0.000 . . . . . . . 278 G H . 53908 1 30 . 1 . 1 12 12 GLY N N 15 107.942 0.000 . . . . . . . 278 G N . 53908 1 31 . 1 . 1 13 13 ASN H H 1 8.362 0.000 . . . . . . . 279 N H . 53908 1 32 . 1 . 1 13 13 ASN N N 15 119.154 0.000 . . . . . . . 279 N N . 53908 1 33 . 1 . 1 15 15 GLY H H 1 8.404 0.000 . . . . . . . 281 G H . 53908 1 34 . 1 . 1 15 15 GLY N N 15 108.726 0.000 . . . . . . . 281 G N . 53908 1 35 . 1 . 1 16 16 GLY H H 1 8.064 0.000 . . . . . . . 282 G H . 53908 1 36 . 1 . 1 16 16 GLY N N 15 108.265 0.000 . . . . . . . 282 G N . 53908 1 37 . 1 . 1 17 17 PHE H H 1 8.151 0.000 . . . . . . . 283 F H . 53908 1 38 . 1 . 1 17 17 PHE N N 15 119.837 0.000 . . . . . . . 283 F N . 53908 1 39 . 1 . 1 18 18 GLY H H 1 8.408 0.000 . . . . . . . 284 G H . 53908 1 40 . 1 . 1 18 18 GLY N N 15 110.356 0.000 . . . . . . . 284 G N . 53908 1 41 . 1 . 1 19 19 ASN H H 1 8.282 0.000 . . . . . . . 285 N H . 53908 1 42 . 1 . 1 19 19 ASN N N 15 118.825 0.000 . . . . . . . 285 N N . 53908 1 43 . 1 . 1 20 20 GLN H H 1 8.474 0.000 . . . . . . . 286 Q H . 53908 1 44 . 1 . 1 20 20 GLN N N 15 120.598 0.000 . . . . . . . 286 Q N . 53908 1 45 . 1 . 1 21 21 GLY H H 1 8.394 0.000 . . . . . . . 287 G H . 53908 1 46 . 1 . 1 21 21 GLY N N 15 109.496 0.000 . . . . . . . 287 G N . 53908 1 47 . 1 . 1 22 22 GLY H H 1 8.056 0.000 . . . . . . . 288 G H . 53908 1 48 . 1 . 1 22 22 GLY N N 15 108.232 0.000 . . . . . . . 288 G N . 53908 1 49 . 1 . 1 23 23 PHE H H 1 8.163 0.000 . . . . . . . 289 F H . 53908 1 50 . 1 . 1 23 23 PHE N N 15 119.772 0.000 . . . . . . . 289 F N . 53908 1 51 . 1 . 1 24 24 GLY H H 1 8.420 0.000 . . . . . . . 290 G H . 53908 1 52 . 1 . 1 24 24 GLY N N 15 110.382 0.000 . . . . . . . 290 G N . 53908 1 53 . 1 . 1 25 25 ASN H H 1 8.292 0.000 . . . . . . . 291 N H . 53908 1 54 . 1 . 1 25 25 ASN N N 15 118.701 0.000 . . . . . . . 291 N N . 53908 1 55 . 1 . 1 26 26 SER H H 1 8.327 0.000 . . . . . . . 292 S H . 53908 1 56 . 1 . 1 26 26 SER N N 15 116.285 0.000 . . . . . . . 292 S N . 53908 1 57 . 1 . 1 27 27 ARG H H 1 8.389 0.000 . . . . . . . 293 R H . 53908 1 58 . 1 . 1 27 27 ARG N N 15 122.582 0.000 . . . . . . . 293 R N . 53908 1 59 . 1 . 1 28 28 GLY H H 1 8.341 0.000 . . . . . . . 294 G H . 53908 1 60 . 1 . 1 28 28 GLY N N 15 109.593 0.000 . . . . . . . 294 G N . 53908 1 61 . 1 . 1 29 29 GLY H H 1 8.273 0.000 . . . . . . . 295 G H . 53908 1 62 . 1 . 1 29 29 GLY N N 15 108.719 0.000 . . . . . . . 295 G N . 53908 1 63 . 1 . 1 30 30 GLY H H 1 8.321 0.000 . . . . . . . 296 G H . 53908 1 64 . 1 . 1 30 30 GLY N N 15 108.546 0.000 . . . . . . . 296 G N . 53908 1 65 . 1 . 1 31 31 ALA H H 1 8.253 0.000 . . . . . . . 297 A H . 53908 1 66 . 1 . 1 31 31 ALA N N 15 123.744 0.000 . . . . . . . 297 A N . 53908 1 67 . 1 . 1 32 32 GLY H H 1 8.376 0.000 . . . . . . . 298 G H . 53908 1 68 . 1 . 1 32 32 GLY N N 15 108.063 0.000 . . . . . . . 298 G N . 53908 1 69 . 1 . 1 33 33 LEU H H 1 8.116 0.000 . . . . . . . 299 L H . 53908 1 70 . 1 . 1 33 33 LEU N N 15 121.395 0.000 . . . . . . . 299 L N . 53908 1 71 . 1 . 1 34 34 GLY H H 1 8.432 0.000 . . . . . . . 300 G H . 53908 1 72 . 1 . 1 34 34 GLY CA C 13 45.390 0.000 . . . . . . . 300 G CA . 53908 1 73 . 1 . 1 34 34 GLY N N 15 109.217 0.000 . . . . . . . 300 G N . 53908 1 74 . 1 . 1 35 35 ASN H H 1 8.301 0.000 . . . . . . . 301 N H . 53908 1 75 . 1 . 1 35 35 ASN CA C 13 53.380 0.000 . . . . . . . 301 N CA . 53908 1 76 . 1 . 1 35 35 ASN CB C 13 38.800 0.000 . . . . . . . 301 N CB . 53908 1 77 . 1 . 1 35 35 ASN N N 15 118.627 0.000 . . . . . . . 301 N N . 53908 1 78 . 1 . 1 36 36 ASN H H 1 8.484 0.000 . . . . . . . 302 N H . 53908 1 79 . 1 . 1 36 36 ASN CA C 13 53.440 0.000 . . . . . . . 302 N CA . 53908 1 80 . 1 . 1 36 36 ASN CB C 13 38.710 0.000 . . . . . . . 302 N CB . 53908 1 81 . 1 . 1 36 36 ASN N N 15 119.177 0.000 . . . . . . . 302 N N . 53908 1 82 . 1 . 1 37 37 GLN H H 1 8.360 0.000 . . . . . . . 303 Q H . 53908 1 83 . 1 . 1 37 37 GLN CA C 13 56.270 0.000 . . . . . . . 303 Q CA . 53908 1 84 . 1 . 1 37 37 GLN CB C 13 29.210 0.000 . . . . . . . 303 Q CB . 53908 1 85 . 1 . 1 37 37 GLN N N 15 120.511 0.000 . . . . . . . 303 Q N . 53908 1 86 . 1 . 1 38 38 GLY H H 1 8.462 0.000 . . . . . . . 304 G H . 53908 1 87 . 1 . 1 38 38 GLY CA C 13 45.420 0.000 . . . . . . . 304 G CA . 53908 1 88 . 1 . 1 38 38 GLY N N 15 109.871 0.000 . . . . . . . 304 G N . 53908 1 89 . 1 . 1 39 39 SER H H 1 8.203 0.000 . . . . . . . 305 S H . 53908 1 90 . 1 . 1 39 39 SER CA C 13 58.490 0.000 . . . . . . . 305 S CA . 53908 1 91 . 1 . 1 39 39 SER CB C 13 64.050 0.000 . . . . . . . 305 S CB . 53908 1 92 . 1 . 1 39 39 SER N N 15 115.446 0.000 . . . . . . . 305 S N . 53908 1 93 . 1 . 1 40 40 ASN H H 1 8.520 0.000 . . . . . . . 306 N H . 53908 1 94 . 1 . 1 40 40 ASN CA C 13 53.370 0.000 . . . . . . . 306 N CA . 53908 1 95 . 1 . 1 40 40 ASN CB C 13 38.670 0.000 . . . . . . . 306 N CB . 53908 1 96 . 1 . 1 40 40 ASN N N 15 120.566 0.000 . . . . . . . 306 N N . 53908 1 97 . 1 . 1 41 41 SME H H 1 8.480 0.000 . . . . . . . 307 M H . 53908 1 98 . 1 . 1 41 41 SME CA C 13 55.490 0.000 . . . . . . . 307 M CA . 53908 1 99 . 1 . 1 41 41 SME CB C 13 26.550 0.000 . . . . . . . 307 M CB . 53908 1 100 . 1 . 1 41 41 SME N N 15 119.557 0.000 . . . . . . . 307 M N . 53908 1 101 . 1 . 1 42 42 GLY H H 1 8.421 0.000 . . . . . . . 308 G H . 53908 1 102 . 1 . 1 42 42 GLY CA C 13 45.430 0.000 . . . . . . . 308 G CA . 53908 1 103 . 1 . 1 42 42 GLY N N 15 109.667 0.000 . . . . . . . 308 G N . 53908 1 104 . 1 . 1 43 43 GLY H H 1 8.282 0.000 . . . . . . . 309 G H . 53908 1 105 . 1 . 1 43 43 GLY CA C 13 45.360 0.000 . . . . . . . 309 G CA . 53908 1 106 . 1 . 1 43 43 GLY N N 15 108.725 0.000 . . . . . . . 309 G N . 53908 1 107 . 1 . 1 44 44 GLY H H 1 8.310 0.000 . . . . . . . 310 G H . 53908 1 108 . 1 . 1 44 44 GLY CA C 13 45.350 0.000 . . . . . . . 310 G CA . 53908 1 109 . 1 . 1 44 44 GLY N N 15 108.875 0.000 . . . . . . . 310 G N . 53908 1 110 . 1 . 1 45 45 SME H H 1 8.375 0.000 . . . . . . . 311 M H . 53908 1 111 . 1 . 1 45 45 SME CA C 13 55.160 0.000 . . . . . . . 311 M CA . 53908 1 112 . 1 . 1 45 45 SME CB C 13 26.820 0.000 . . . . . . . 311 M CB . 53908 1 113 . 1 . 1 45 45 SME N N 15 118.654 0.000 . . . . . . . 311 M N . 53908 1 114 . 1 . 1 46 46 ASN H H 1 8.429 0.000 . . . . . . . 312 N H . 53908 1 115 . 1 . 1 46 46 ASN CA C 13 53.270 0.000 . . . . . . . 312 N CA . 53908 1 116 . 1 . 1 46 46 ASN CB C 13 38.760 0.000 . . . . . . . 312 N CB . 53908 1 117 . 1 . 1 46 46 ASN N N 15 119.711 0.000 . . . . . . . 312 N N . 53908 1 118 . 1 . 1 47 47 PHE H H 1 8.274 0.000 . . . . . . . 313 F H . 53908 1 119 . 1 . 1 47 47 PHE CA C 13 58.260 0.000 . . . . . . . 313 F CA . 53908 1 120 . 1 . 1 47 47 PHE CB C 13 39.250 0.000 . . . . . . . 313 F CB . 53908 1 121 . 1 . 1 47 47 PHE N N 15 121.047 0.000 . . . . . . . 313 F N . 53908 1 122 . 1 . 1 48 48 GLY H H 1 8.305 0.000 . . . . . . . 314 G H . 53908 1 123 . 1 . 1 48 48 GLY CA C 13 45.440 0.000 . . . . . . . 314 G CA . 53908 1 124 . 1 . 1 48 48 GLY N N 15 110.234 0.000 . . . . . . . 314 G N . 53908 1 125 . 1 . 1 49 49 ALA H H 1 8.029 0.000 . . . . . . . 315 A H . 53908 1 126 . 1 . 1 49 49 ALA CA C 13 52.660 0.000 . . . . . . . 315 A CA . 53908 1 127 . 1 . 1 49 49 ALA CB C 13 18.960 0.000 . . . . . . . 315 A CB . 53908 1 128 . 1 . 1 49 49 ALA N N 15 123.728 0.000 . . . . . . . 315 A N . 53908 1 129 . 1 . 1 50 50 PHE H H 1 8.093 0.000 . . . . . . . 316 F H . 53908 1 130 . 1 . 1 50 50 PHE CA C 13 57.440 0.000 . . . . . . . 316 F CA . 53908 1 131 . 1 . 1 50 50 PHE CB C 13 39.630 0.000 . . . . . . . 316 F CB . 53908 1 132 . 1 . 1 50 50 PHE N N 15 118.659 0.000 . . . . . . . 316 F N . 53908 1 133 . 1 . 1 51 51 SER H H 1 8.081 0.000 . . . . . . . 317 S H . 53908 1 134 . 1 . 1 51 51 SER CA C 13 58.230 0.000 . . . . . . . 317 S CA . 53908 1 135 . 1 . 1 51 51 SER CB C 13 64.090 0.000 . . . . . . . 317 S CB . 53908 1 136 . 1 . 1 51 51 SER N N 15 117.175 0.000 . . . . . . . 317 S N . 53908 1 137 . 1 . 1 52 52 ILE H H 1 8.085 0.000 . . . . . . . 318 I H . 53908 1 138 . 1 . 1 52 52 ILE CA C 13 61.260 0.000 . . . . . . . 318 I CA . 53908 1 139 . 1 . 1 52 52 ILE CB C 13 38.920 0.000 . . . . . . . 318 I CB . 53908 1 140 . 1 . 1 52 52 ILE N N 15 121.974 0.000 . . . . . . . 318 I N . 53908 1 141 . 1 . 1 53 53 ASN H H 1 8.474 0.000 . . . . . . . 319 N H . 53908 1 142 . 1 . 1 53 53 ASN CA C 13 51.200 0.000 . . . . . . . 319 N CA . 53908 1 143 . 1 . 1 53 53 ASN CB C 13 38.850 0.000 . . . . . . . 319 N CB . 53908 1 144 . 1 . 1 53 53 ASN N N 15 123.630 0.000 . . . . . . . 319 N N . 53908 1 145 . 1 . 1 54 54 PRO CA C 13 63.990 0.000 . . . . . . . 320 P CA . 53908 1 146 . 1 . 1 54 54 PRO CB C 13 32.010 0.000 . . . . . . . 320 P CB . 53908 1 147 . 1 . 1 55 55 ALA H H 1 8.192 0.000 . . . . . . . 321 A H . 53908 1 148 . 1 . 1 55 55 ALA CA C 13 53.310 0.000 . . . . . . . 321 A CA . 53908 1 149 . 1 . 1 55 55 ALA CB C 13 18.630 0.000 . . . . . . . 321 A CB . 53908 1 150 . 1 . 1 55 55 ALA N N 15 122.396 0.000 . . . . . . . 321 A N . 53908 1 151 . 1 . 1 56 56 SME H H 1 8.256 0.000 . . . . . . . 322 M H . 53908 1 152 . 1 . 1 56 56 SME CA C 13 55.920 0.000 . . . . . . . 322 M CA . 53908 1 153 . 1 . 1 56 56 SME CB C 13 26.790 0.000 . . . . . . . 322 M CB . 53908 1 154 . 1 . 1 56 56 SME N N 15 118.127 0.000 . . . . . . . 322 M N . 53908 1 155 . 1 . 1 57 57 SME H H 1 8.448 0.000 . . . . . . . 323 M H . 53908 1 156 . 1 . 1 57 57 SME CA C 13 56.020 0.000 . . . . . . . 323 M CA . 53908 1 157 . 1 . 1 57 57 SME CB C 13 26.690 0.000 . . . . . . . 323 M CB . 53908 1 158 . 1 . 1 57 57 SME N N 15 120.865 0.000 . . . . . . . 323 M N . 53908 1 159 . 1 . 1 58 58 ALA H H 1 8.401 0.000 . . . . . . . 324 A H . 53908 1 160 . 1 . 1 58 58 ALA CA C 13 53.310 0.000 . . . . . . . 324 A CA . 53908 1 161 . 1 . 1 58 58 ALA CB C 13 18.760 0.000 . . . . . . . 324 A CB . 53908 1 162 . 1 . 1 58 58 ALA N N 15 125.176 0.000 . . . . . . . 324 A N . 53908 1 163 . 1 . 1 59 59 ALA H H 1 8.227 0.000 . . . . . . . 325 A H . 53908 1 164 . 1 . 1 59 59 ALA CA C 13 53.270 0.000 . . . . . . . 325 A CA . 53908 1 165 . 1 . 1 59 59 ALA CB C 13 18.810 0.000 . . . . . . . 325 A CB . 53908 1 166 . 1 . 1 59 59 ALA N N 15 123.122 0.000 . . . . . . . 325 A N . 53908 1 167 . 1 . 1 60 60 ALA H H 1 8.181 0.000 . . . . . . . 326 A H . 53908 1 168 . 1 . 1 60 60 ALA CA C 13 53.300 0.000 . . . . . . . 326 A CA . 53908 1 169 . 1 . 1 60 60 ALA CB C 13 18.760 0.000 . . . . . . . 326 A CB . 53908 1 170 . 1 . 1 60 60 ALA N N 15 122.857 0.000 . . . . . . . 326 A N . 53908 1 171 . 1 . 1 61 61 GLN H H 1 8.189 0.000 . . . . . . . 327 Q H . 53908 1 172 . 1 . 1 61 61 GLN CA C 13 56.610 0.000 . . . . . . . 327 Q CA . 53908 1 173 . 1 . 1 61 61 GLN CB C 13 29.140 0.000 . . . . . . . 327 Q CB . 53908 1 174 . 1 . 1 61 61 GLN N N 15 118.945 0.000 . . . . . . . 327 Q N . 53908 1 175 . 1 . 1 62 62 ALA H H 1 8.187 0.000 . . . . . . . 328 A H . 53908 1 176 . 1 . 1 62 62 ALA CA C 13 53.380 0.000 . . . . . . . 328 A CA . 53908 1 177 . 1 . 1 62 62 ALA CB C 13 18.740 0.000 . . . . . . . 328 A CB . 53908 1 178 . 1 . 1 62 62 ALA N N 15 124.471 0.000 . . . . . . . 328 A N . 53908 1 179 . 1 . 1 63 63 ALA H H 1 8.081 0.000 . . . . . . . 329 A H . 53908 1 180 . 1 . 1 63 63 ALA CA C 13 53.130 0.000 . . . . . . . 329 A CA . 53908 1 181 . 1 . 1 63 63 ALA CB C 13 18.740 0.000 . . . . . . . 329 A CB . 53908 1 182 . 1 . 1 63 63 ALA N N 15 122.175 0.000 . . . . . . . 329 A N . 53908 1 183 . 1 . 1 64 64 LEU H H 1 7.986 0.000 . . . . . . . 330 L H . 53908 1 184 . 1 . 1 64 64 LEU CA C 13 55.810 0.000 . . . . . . . 330 L CA . 53908 1 185 . 1 . 1 64 64 LEU CB C 13 42.340 0.000 . . . . . . . 330 L CB . 53908 1 186 . 1 . 1 64 64 LEU N N 15 120.627 0.000 . . . . . . . 330 L N . 53908 1 187 . 1 . 1 65 65 GLN H H 1 8.179 0.000 . . . . . . . 331 Q H . 53908 1 188 . 1 . 1 65 65 GLN CA C 13 56.110 0.000 . . . . . . . 331 Q CA . 53908 1 189 . 1 . 1 65 65 GLN CB C 13 29.140 0.000 . . . . . . . 331 Q CB . 53908 1 190 . 1 . 1 65 65 GLN N N 15 120.267 0.000 . . . . . . . 331 Q N . 53908 1 191 . 1 . 1 66 66 SER H H 1 8.225 0.000 . . . . . . . 332 S H . 53908 1 192 . 1 . 1 66 66 SER CA C 13 58.650 0.000 . . . . . . . 332 S CA . 53908 1 193 . 1 . 1 66 66 SER CB C 13 64.000 0.000 . . . . . . . 332 S CB . 53908 1 194 . 1 . 1 66 66 SER N N 15 116.350 0.000 . . . . . . . 332 S N . 53908 1 195 . 1 . 1 67 67 SER H H 1 8.189 0.000 . . . . . . . 333 S H . 53908 1 196 . 1 . 1 67 67 SER CA C 13 58.750 0.000 . . . . . . . 333 S CA . 53908 1 197 . 1 . 1 67 67 SER CB C 13 63.890 0.000 . . . . . . . 333 S CB . 53908 1 198 . 1 . 1 67 67 SER N N 15 117.325 0.000 . . . . . . . 333 S N . 53908 1 199 . 1 . 1 68 68 TRP H H 1 8.083 0.000 . . . . . . . 334 W H . 53908 1 200 . 1 . 1 68 68 TRP CA C 13 57.780 0.000 . . . . . . . 334 W CA . 53908 1 201 . 1 . 1 68 68 TRP CB C 13 29.400 0.000 . . . . . . . 334 W CB . 53908 1 202 . 1 . 1 68 68 TRP N N 15 122.749 0.000 . . . . . . . 334 W N . 53908 1 203 . 1 . 1 69 69 GLY H H 1 8.211 0.000 . . . . . . . 335 G H . 53908 1 204 . 1 . 1 69 69 GLY CA C 13 45.410 0.000 . . . . . . . 335 G CA . 53908 1 205 . 1 . 1 69 69 GLY N N 15 109.735 0.000 . . . . . . . 335 G N . 53908 1 206 . 1 . 1 70 70 SME H H 1 8.225 0.000 . . . . . . . 336 M H . 53908 1 207 . 1 . 1 70 70 SME CA C 13 55.490 0.000 . . . . . . . 336 M CA . 53908 1 208 . 1 . 1 70 70 SME CB C 13 26.640 0.000 . . . . . . . 336 M CB . 53908 1 209 . 1 . 1 70 70 SME N N 15 118.605 0.000 . . . . . . . 336 M N . 53908 1 210 . 1 . 1 71 71 SME H H 1 8.563 0.000 . . . . . . . 337 M H . 53908 1 211 . 1 . 1 71 71 SME CA C 13 55.840 0.000 . . . . . . . 337 M CA . 53908 1 212 . 1 . 1 71 71 SME CB C 13 26.660 0.000 . . . . . . . 337 M CB . 53908 1 213 . 1 . 1 71 71 SME N N 15 120.029 0.000 . . . . . . . 337 M N . 53908 1 214 . 1 . 1 72 72 GLY H H 1 8.430 0.000 . . . . . . . 338 G H . 53908 1 215 . 1 . 1 72 72 GLY CA C 13 45.390 0.000 . . . . . . . 338 G CA . 53908 1 216 . 1 . 1 72 72 GLY N N 15 109.702 0.000 . . . . . . . 338 G N . 53908 1 217 . 1 . 1 73 73 SME H H 1 8.316 0.000 . . . . . . . 339 M H . 53908 1 218 . 1 . 1 73 73 SME CA C 13 55.350 0.000 . . . . . . . 339 M CA . 53908 1 219 . 1 . 1 73 73 SME CB C 13 26.880 0.000 . . . . . . . 339 M CB . 53908 1 220 . 1 . 1 73 73 SME N N 15 118.941 0.000 . . . . . . . 339 M N . 53908 1 221 . 1 . 1 74 74 LEU H H 1 8.336 0.000 . . . . . . . 340 L H . 53908 1 222 . 1 . 1 74 74 LEU CA C 13 55.510 0.000 . . . . . . . 340 L CA . 53908 1 223 . 1 . 1 74 74 LEU CB C 13 42.520 0.000 . . . . . . . 340 L CB . 53908 1 224 . 1 . 1 74 74 LEU N N 15 123.556 0.000 . . . . . . . 340 L N . 53908 1 225 . 1 . 1 75 75 ALA H H 1 8.349 0.000 . . . . . . . 341 A H . 53908 1 226 . 1 . 1 75 75 ALA CA C 13 53.010 0.000 . . . . . . . 341 A CA . 53908 1 227 . 1 . 1 75 75 ALA CB C 13 18.920 0.000 . . . . . . . 341 A CB . 53908 1 228 . 1 . 1 75 75 ALA N N 15 124.958 0.000 . . . . . . . 341 A N . 53908 1 229 . 1 . 1 76 76 SER H H 1 8.182 0.000 . . . . . . . 342 S H . 53908 1 230 . 1 . 1 76 76 SER CA C 13 58.630 0.000 . . . . . . . 342 S CA . 53908 1 231 . 1 . 1 76 76 SER CB C 13 63.900 0.000 . . . . . . . 342 S CB . 53908 1 232 . 1 . 1 76 76 SER N N 15 114.440 0.000 . . . . . . . 342 S N . 53908 1 233 . 1 . 1 77 77 GLN H H 1 8.320 0.000 . . . . . . . 343 Q H . 53908 1 234 . 1 . 1 77 77 GLN CA C 13 56.060 0.000 . . . . . . . 343 Q CA . 53908 1 235 . 1 . 1 77 77 GLN CB C 13 29.330 0.000 . . . . . . . 343 Q CB . 53908 1 236 . 1 . 1 77 77 GLN N N 15 121.824 0.000 . . . . . . . 343 Q N . 53908 1 237 . 1 . 1 78 78 GLN H H 1 8.325 0.000 . . . . . . . 344 Q H . 53908 1 238 . 1 . 1 78 78 GLN CA C 13 56.010 0.000 . . . . . . . 344 Q CA . 53908 1 239 . 1 . 1 78 78 GLN CB C 13 29.320 0.000 . . . . . . . 344 Q CB . 53908 1 240 . 1 . 1 78 78 GLN N N 15 120.828 0.000 . . . . . . . 344 Q N . 53908 1 241 . 1 . 1 79 79 ASN H H 1 8.459 0.000 . . . . . . . 345 N H . 53908 1 242 . 1 . 1 79 79 ASN CA C 13 53.360 0.000 . . . . . . . 345 N CA . 53908 1 243 . 1 . 1 79 79 ASN CB C 13 38.810 0.000 . . . . . . . 345 N CB . 53908 1 244 . 1 . 1 79 79 ASN N N 15 119.643 0.000 . . . . . . . 345 N N . 53908 1 245 . 1 . 1 80 80 GLN H H 1 8.398 0.000 . . . . . . . 346 Q H . 53908 1 246 . 1 . 1 80 80 GLN CA C 13 56.050 0.000 . . . . . . . 346 Q CA . 53908 1 247 . 1 . 1 80 80 GLN CB C 13 29.350 0.000 . . . . . . . 346 Q CB . 53908 1 248 . 1 . 1 80 80 GLN N N 15 120.899 0.000 . . . . . . . 346 Q N . 53908 1 249 . 1 . 1 81 81 SER H H 1 8.362 0.000 . . . . . . . 347 S H . 53908 1 250 . 1 . 1 81 81 SER CA C 13 58.640 0.000 . . . . . . . 347 S CA . 53908 1 251 . 1 . 1 81 81 SER CB C 13 64.080 0.000 . . . . . . . 347 S CB . 53908 1 252 . 1 . 1 81 81 SER N N 15 116.858 0.000 . . . . . . . 347 S N . 53908 1 253 . 1 . 1 82 82 GLY H H 1 8.216 0.000 . . . . . . . 348 G H . 53908 1 254 . 1 . 1 82 82 GLY CA C 13 44.720 0.000 . . . . . . . 348 G CA . 53908 1 255 . 1 . 1 82 82 GLY N N 15 110.578 0.000 . . . . . . . 348 G N . 53908 1 256 . 1 . 1 83 83 PRO CA C 13 63.340 0.000 . . . . . . . 349 P CA . 53908 1 257 . 1 . 1 83 83 PRO CB C 13 31.950 0.000 . . . . . . . 349 P CB . 53908 1 258 . 1 . 1 84 84 SER H H 1 8.463 0.000 . . . . . . . 350 S H . 53908 1 259 . 1 . 1 84 84 SER CA C 13 58.620 0.000 . . . . . . . 350 S CA . 53908 1 260 . 1 . 1 84 84 SER CB C 13 64.090 0.000 . . . . . . . 350 S CB . 53908 1 261 . 1 . 1 84 84 SER N N 15 116.013 0.000 . . . . . . . 350 S N . 53908 1 262 . 1 . 1 85 85 GLY H H 1 8.345 0.000 . . . . . . . 351 G H . 53908 1 263 . 1 . 1 85 85 GLY CA C 13 45.460 0.000 . . . . . . . 351 G CA . 53908 1 264 . 1 . 1 85 85 GLY N N 15 110.465 0.000 . . . . . . . 351 G N . 53908 1 265 . 1 . 1 86 86 ASN H H 1 8.302 0.000 . . . . . . . 352 N H . 53908 1 266 . 1 . 1 86 86 ASN CA C 13 53.300 0.000 . . . . . . . 352 N CA . 53908 1 267 . 1 . 1 86 86 ASN CB C 13 38.740 0.000 . . . . . . . 352 N CB . 53908 1 268 . 1 . 1 86 86 ASN N N 15 118.556 0.000 . . . . . . . 352 N N . 53908 1 269 . 1 . 1 87 87 ASN H H 1 8.458 0.000 . . . . . . . 353 N H . 53908 1 270 . 1 . 1 87 87 ASN CA C 13 53.420 0.000 . . . . . . . 353 N CA . 53908 1 271 . 1 . 1 87 87 ASN CB C 13 38.740 0.000 . . . . . . . 353 N CB . 53908 1 272 . 1 . 1 87 87 ASN N N 15 119.214 0.000 . . . . . . . 353 N N . 53908 1 273 . 1 . 1 88 88 GLN H H 1 8.373 0.000 . . . . . . . 354 Q H . 53908 1 274 . 1 . 1 88 88 GLN CA C 13 56.200 0.000 . . . . . . . 354 Q CA . 53908 1 275 . 1 . 1 88 88 GLN CB C 13 29.200 0.000 . . . . . . . 354 Q CB . 53908 1 276 . 1 . 1 88 88 GLN N N 15 120.226 0.000 . . . . . . . 354 Q N . 53908 1 277 . 1 . 1 89 89 ASN H H 1 8.445 0.000 . . . . . . . 355 N H . 53908 1 278 . 1 . 1 89 89 ASN CA C 13 53.430 0.000 . . . . . . . 355 N CA . 53908 1 279 . 1 . 1 89 89 ASN CB C 13 38.730 0.000 . . . . . . . 355 N CB . 53908 1 280 . 1 . 1 89 89 ASN N N 15 119.168 0.000 . . . . . . . 355 N N . 53908 1 281 . 1 . 1 90 90 GLN H H 1 8.381 0.000 . . . . . . . 356 Q H . 53908 1 282 . 1 . 1 90 90 GLN CA C 13 56.220 0.000 . . . . . . . 356 Q CA . 53908 1 283 . 1 . 1 90 90 GLN CB C 13 29.310 0.000 . . . . . . . 356 Q CB . 53908 1 284 . 1 . 1 90 90 GLN N N 15 120.147 0.000 . . . . . . . 356 Q N . 53908 1 285 . 1 . 1 91 91 GLY H H 1 8.426 0.000 . . . . . . . 357 G H . 53908 1 286 . 1 . 1 91 91 GLY CA C 13 45.450 0.000 . . . . . . . 357 G CA . 53908 1 287 . 1 . 1 91 91 GLY N N 15 109.411 0.000 . . . . . . . 357 G N . 53908 1 288 . 1 . 1 92 92 ASN H H 1 8.317 0.000 . . . . . . . 358 N H . 53908 1 289 . 1 . 1 92 92 ASN CA C 13 53.350 0.000 . . . . . . . 358 N CA . 53908 1 290 . 1 . 1 92 92 ASN CB C 13 38.760 0.000 . . . . . . . 358 N CB . 53908 1 291 . 1 . 1 92 92 ASN N N 15 118.589 0.000 . . . . . . . 358 N N . 53908 1 292 . 1 . 1 93 93 SME H H 1 8.463 0.000 . . . . . . . 359 M H . 53908 1 293 . 1 . 1 93 93 SME CA C 13 55.630 0.000 . . . . . . . 359 M CA . 53908 1 294 . 1 . 1 93 93 SME CB C 13 26.660 0.000 . . . . . . . 359 M CB . 53908 1 295 . 1 . 1 93 93 SME N N 15 119.692 0.000 . . . . . . . 359 M N . 53908 1 296 . 1 . 1 94 94 GLN H H 1 8.296 0.000 . . . . . . . 360 Q H . 53908 1 297 . 1 . 1 94 94 GLN CA C 13 55.990 0.000 . . . . . . . 360 Q CA . 53908 1 298 . 1 . 1 94 94 GLN CB C 13 29.310 0.000 . . . . . . . 360 Q CB . 53908 1 299 . 1 . 1 94 94 GLN N N 15 121.318 0.000 . . . . . . . 360 Q N . 53908 1 300 . 1 . 1 95 95 ARG H H 1 8.372 0.002 . . . . . . . 361 R H . 53908 1 301 . 1 . 1 95 95 ARG CA C 13 56.044 0.000 . . . . . . . 361 R CA . 53908 1 302 . 1 . 1 95 95 ARG CB C 13 30.937 0.000 . . . . . . . 361 R CB . 53908 1 303 . 1 . 1 95 95 ARG N N 15 122.650 0.039 . . . . . . . 361 R N . 53908 1 304 . 1 . 1 96 96 GLU H H 1 8.459 0.001 . . . . . . . 362 E H . 53908 1 305 . 1 . 1 96 96 GLU CA C 13 54.590 0.000 . . . . . . . 362 E CA . 53908 1 306 . 1 . 1 96 96 GLU CB C 13 29.483 0.000 . . . . . . . 362 E CB . 53908 1 307 . 1 . 1 96 96 GLU N N 15 123.365 0.027 . . . . . . . 362 E N . 53908 1 308 . 1 . 1 98 98 ASN H H 1 8.493 0.000 . . . . . . . 364 N H . 53908 1 309 . 1 . 1 98 98 ASN N N 15 118.054 0.000 . . . . . . . 364 N N . 53908 1 310 . 1 . 1 99 99 GLN H H 1 8.240 0.000 . . . . . . . 365 Q H . 53908 1 311 . 1 . 1 99 99 GLN N N 15 120.783 0.000 . . . . . . . 365 Q N . 53908 1 312 . 1 . 1 100 100 ALA H H 1 8.241 0.000 . . . . . . . 366 A H . 53908 1 313 . 1 . 1 100 100 ALA N N 15 124.907 0.000 . . . . . . . 366 A N . 53908 1 314 . 1 . 1 101 101 PHE H H 1 8.162 0.000 . . . . . . . 367 F H . 53908 1 315 . 1 . 1 101 101 PHE N N 15 119.459 0.000 . . . . . . . 367 F N . 53908 1 316 . 1 . 1 102 102 GLY H H 1 8.293 0.000 . . . . . . . 368 G H . 53908 1 317 . 1 . 1 102 102 GLY N N 15 110.884 0.000 . . . . . . . 368 G N . 53908 1 318 . 1 . 1 103 103 SER H H 1 8.227 0.000 . . . . . . . 369 S H . 53908 1 319 . 1 . 1 103 103 SER N N 15 115.606 0.000 . . . . . . . 369 S N . 53908 1 320 . 1 . 1 104 104 GLY H H 1 8.477 0.000 . . . . . . . 370 G H . 53908 1 321 . 1 . 1 104 104 GLY N N 15 110.690 0.000 . . . . . . . 370 G N . 53908 1 322 . 1 . 1 105 105 ASN H H 1 8.295 0.000 . . . . . . . 371 N H . 53908 1 323 . 1 . 1 105 105 ASN N N 15 118.525 0.000 . . . . . . . 371 N N . 53908 1 324 . 1 . 1 106 106 ASN H H 1 8.425 0.000 . . . . . . . 372 N H . 53908 1 325 . 1 . 1 106 106 ASN N N 15 119.357 0.000 . . . . . . . 372 N N . 53908 1 326 . 1 . 1 107 107 SER H H 1 8.207 0.000 . . . . . . . 373 S H . 53908 1 327 . 1 . 1 107 107 SER N N 15 115.812 0.000 . . . . . . . 373 S N . 53908 1 328 . 1 . 1 108 108 TYR H H 1 8.195 0.000 . . . . . . . 374 Y H . 53908 1 329 . 1 . 1 108 108 TYR N N 15 122.096 0.000 . . . . . . . 374 Y N . 53908 1 330 . 1 . 1 109 109 SER H H 1 8.223 0.000 . . . . . . . 375 S H . 53908 1 331 . 1 . 1 109 109 SER N N 15 117.982 0.000 . . . . . . . 375 S N . 53908 1 332 . 1 . 1 110 110 GLY H H 1 7.880 0.000 . . . . . . . 376 G H . 53908 1 333 . 1 . 1 110 110 GLY N N 15 110.455 0.000 . . . . . . . 376 G N . 53908 1 334 . 1 . 1 111 111 SER H H 1 8.197 0.000 . . . . . . . 377 S H . 53908 1 335 . 1 . 1 111 111 SER N N 15 115.611 0.000 . . . . . . . 377 S N . 53908 1 336 . 1 . 1 112 112 ASN H H 1 8.504 0.000 . . . . . . . 378 N H . 53908 1 337 . 1 . 1 112 112 ASN N N 15 120.871 0.000 . . . . . . . 378 N N . 53908 1 338 . 1 . 1 113 113 SER H H 1 8.279 0.000 . . . . . . . 379 S H . 53908 1 339 . 1 . 1 113 113 SER N N 15 116.138 0.000 . . . . . . . 379 S N . 53908 1 340 . 1 . 1 114 114 GLY H H 1 8.379 0.000 . . . . . . . 380 G H . 53908 1 341 . 1 . 1 114 114 GLY N N 15 110.816 0.000 . . . . . . . 380 G N . 53908 1 342 . 1 . 1 115 115 ALA H H 1 7.985 0.000 . . . . . . . 381 A H . 53908 1 343 . 1 . 1 115 115 ALA N N 15 123.591 0.000 . . . . . . . 381 A N . 53908 1 344 . 1 . 1 116 116 ALA H H 1 8.153 0.000 . . . . . . . 382 A H . 53908 1 345 . 1 . 1 116 116 ALA N N 15 123.178 0.000 . . . . . . . 382 A N . 53908 1 346 . 1 . 1 117 117 ILE H H 1 7.973 0.000 . . . . . . . 383 I H . 53908 1 347 . 1 . 1 117 117 ILE N N 15 119.662 0.000 . . . . . . . 383 I N . 53908 1 348 . 1 . 1 118 118 GLY H H 1 8.291 0.000 . . . . . . . 384 G H . 53908 1 349 . 1 . 1 118 118 GLY N N 15 112.381 0.000 . . . . . . . 384 G N . 53908 1 350 . 1 . 1 119 119 TRP H H 1 8.046 0.000 . . . . . . . 385 W H . 53908 1 351 . 1 . 1 119 119 TRP N N 15 121.262 0.000 . . . . . . . 385 W N . 53908 1 352 . 1 . 1 120 120 GLY H H 1 8.272 0.000 . . . . . . . 386 G H . 53908 1 353 . 1 . 1 120 120 GLY N N 15 110.732 0.000 . . . . . . . 386 G N . 53908 1 354 . 1 . 1 121 121 SER H H 1 8.100 0.000 . . . . . . . 387 S H . 53908 1 355 . 1 . 1 121 121 SER N N 15 115.699 0.000 . . . . . . . 387 S N . 53908 1 356 . 1 . 1 122 122 ALA H H 1 8.366 0.000 . . . . . . . 388 A H . 53908 1 357 . 1 . 1 122 122 ALA N N 15 125.776 0.000 . . . . . . . 388 A N . 53908 1 358 . 1 . 1 123 123 SER H H 1 8.212 0.000 . . . . . . . 389 S H . 53908 1 359 . 1 . 1 123 123 SER N N 15 114.561 0.000 . . . . . . . 389 S N . 53908 1 360 . 1 . 1 124 124 ASN H H 1 8.323 0.000 . . . . . . . 390 N H . 53908 1 361 . 1 . 1 124 124 ASN N N 15 120.617 0.000 . . . . . . . 390 N N . 53908 1 362 . 1 . 1 125 125 ALA H H 1 8.205 0.000 . . . . . . . 391 A H . 53908 1 363 . 1 . 1 125 125 ALA N N 15 124.139 0.000 . . . . . . . 391 A N . 53908 1 364 . 1 . 1 126 126 GLY H H 1 8.307 0.000 . . . . . . . 392 G H . 53908 1 365 . 1 . 1 126 126 GLY N N 15 107.944 0.000 . . . . . . . 392 G N . 53908 1 366 . 1 . 1 127 127 SER H H 1 8.200 0.000 . . . . . . . 393 S H . 53908 1 367 . 1 . 1 127 127 SER N N 15 115.372 0.000 . . . . . . . 393 S N . 53908 1 368 . 1 . 1 128 128 GLY H H 1 8.476 0.000 . . . . . . . 394 G H . 53908 1 369 . 1 . 1 128 128 GLY N N 15 110.980 0.000 . . . . . . . 394 G N . 53908 1 370 . 1 . 1 129 129 SER H H 1 8.239 0.000 . . . . . . . 395 S H . 53908 1 371 . 1 . 1 129 129 SER N N 15 115.622 0.000 . . . . . . . 395 S N . 53908 1 372 . 1 . 1 130 130 GLY H H 1 8.408 0.000 . . . . . . . 396 G H . 53908 1 373 . 1 . 1 130 130 GLY N N 15 110.620 0.000 . . . . . . . 396 G N . 53908 1 374 . 1 . 1 131 131 PHE H H 1 8.135 0.000 . . . . . . . 397 F H . 53908 1 375 . 1 . 1 131 131 PHE N N 15 120.340 0.000 . . . . . . . 397 F N . 53908 1 376 . 1 . 1 132 132 ASN H H 1 8.440 0.000 . . . . . . . 398 N H . 53908 1 377 . 1 . 1 132 132 ASN N N 15 121.628 0.000 . . . . . . . 398 N N . 53908 1 378 . 1 . 1 133 133 GLY H H 1 7.808 0.000 . . . . . . . 399 G H . 53908 1 379 . 1 . 1 133 133 GLY N N 15 108.620 0.000 . . . . . . . 399 G N . 53908 1 380 . 1 . 1 134 134 GLY H H 1 8.131 0.000 . . . . . . . 400 G H . 53908 1 381 . 1 . 1 134 134 GLY N N 15 108.392 0.000 . . . . . . . 400 G N . 53908 1 382 . 1 . 1 135 135 PHE H H 1 8.137 0.000 . . . . . . . 401 F H . 53908 1 383 . 1 . 1 135 135 PHE N N 15 120.019 0.000 . . . . . . . 401 F N . 53908 1 384 . 1 . 1 136 136 GLY H H 1 8.402 0.000 . . . . . . . 402 G H . 53908 1 385 . 1 . 1 136 136 GLY N N 15 110.843 0.000 . . . . . . . 402 G N . 53908 1 386 . 1 . 1 137 137 SER H H 1 8.188 0.000 . . . . . . . 403 S H . 53908 1 387 . 1 . 1 137 137 SER N N 15 115.609 0.000 . . . . . . . 403 S N . 53908 1 388 . 1 . 1 138 138 SER H H 1 8.433 0.001 . . . . . . . 404 S H . 53908 1 389 . 1 . 1 138 138 SER CA C 13 58.633 0.000 . . . . . . . 404 S CA . 53908 1 390 . 1 . 1 138 138 SER CB C 13 64.001 0.000 . . . . . . . 404 S CB . 53908 1 391 . 1 . 1 138 138 SER N N 15 117.632 0.027 . . . . . . . 404 S N . 53908 1 392 . 1 . 1 139 139 SME H H 1 8.514 0.000 . . . . . . . 405 M H . 53908 1 393 . 1 . 1 139 139 SME CA C 13 55.684 0.000 . . . . . . . 405 M CA . 53908 1 394 . 1 . 1 139 139 SME CB C 13 26.692 0.000 . . . . . . . 405 M CB . 53908 1 395 . 1 . 1 139 139 SME N N 15 120.988 0.016 . . . . . . . 405 M N . 53908 1 396 . 1 . 1 140 140 ASP H H 1 8.252 0.001 . . . . . . . 406 D H . 53908 1 397 . 1 . 1 140 140 ASP CA C 13 58.260 0.000 . . . . . . . 406 D CA . 53908 1 398 . 1 . 1 140 140 ASP CB C 13 39.277 0.000 . . . . . . . 406 D CB . 53908 1 399 . 1 . 1 140 140 ASP N N 15 120.925 0.028 . . . . . . . 406 D N . 53908 1 400 . 1 . 1 141 141 SER H H 1 8.280 0.001 . . . . . . . 407 S H . 53908 1 401 . 1 . 1 141 141 SER CA C 13 58.778 0.000 . . . . . . . 407 S CA . 53908 1 402 . 1 . 1 141 141 SER CB C 13 63.829 0.000 . . . . . . . 407 S CB . 53908 1 403 . 1 . 1 141 141 SER N N 15 116.718 0.020 . . . . . . . 407 S N . 53908 1 404 . 1 . 1 142 142 LYS H H 1 8.326 0.001 . . . . . . . 408 K H . 53908 1 405 . 1 . 1 142 142 LYS CA C 13 56.659 0.000 . . . . . . . 408 K CA . 53908 1 406 . 1 . 1 142 142 LYS CB C 13 32.613 0.000 . . . . . . . 408 K CB . 53908 1 407 . 1 . 1 142 142 LYS N N 15 122.721 0.029 . . . . . . . 408 K N . 53908 1 408 . 1 . 1 143 143 SER H H 1 8.216 0.000 . . . . . . . 409 S H . 53908 1 409 . 1 . 1 143 143 SER CA C 13 58.674 0.000 . . . . . . . 409 S CA . 53908 1 410 . 1 . 1 143 143 SER CB C 13 63.920 0.000 . . . . . . . 409 S CB . 53908 1 411 . 1 . 1 143 143 SER N N 15 116.293 0.037 . . . . . . . 409 S N . 53908 1 412 . 1 . 1 144 144 SER H H 1 8.292 0.001 . . . . . . . 410 S H . 53908 1 413 . 1 . 1 144 144 SER CA C 13 58.678 0.000 . . . . . . . 410 S CA . 53908 1 414 . 1 . 1 144 144 SER CB C 13 63.945 0.000 . . . . . . . 410 S CB . 53908 1 415 . 1 . 1 144 144 SER N N 15 117.576 0.026 . . . . . . . 410 S N . 53908 1 416 . 1 . 1 145 145 GLY H H 1 8.304 0.000 . . . . . . . 411 G H . 53908 1 417 . 1 . 1 145 145 GLY CA C 13 45.389 0.000 . . . . . . . 411 G CA . 53908 1 418 . 1 . 1 145 145 GLY N N 15 110.390 0.014 . . . . . . . 411 G N . 53908 1 419 . 1 . 1 146 146 TRP H H 1 8.019 0.002 . . . . . . . 412 W H . 53908 1 420 . 1 . 1 146 146 TRP CA C 13 57.496 0.000 . . . . . . . 412 W CA . 53908 1 421 . 1 . 1 146 146 TRP CB C 13 29.500 0.000 . . . . . . . 412 W CB . 53908 1 422 . 1 . 1 146 146 TRP N N 15 120.876 0.022 . . . . . . . 412 W N . 53908 1 423 . 1 . 1 147 147 GLY H H 1 8.261 0.001 . . . . . . . 413 G H . 53908 1 424 . 1 . 1 147 147 GLY CA C 13 45.457 0.000 . . . . . . . 413 G CA . 53908 1 425 . 1 . 1 147 147 GLY N N 15 111.305 0.031 . . . . . . . 413 G N . 53908 1 426 . 1 . 1 148 148 SME H H 1 7.777 0.001 . . . . . . . 414 M H . 53908 1 427 . 1 . 1 148 148 SME CA C 13 56.518 0.000 . . . . . . . 414 M CA . 53908 1 428 . 1 . 1 148 148 SME CB C 13 27.547 0.000 . . . . . . . 414 M CB . 53908 1 429 . 1 . 1 148 148 SME N N 15 123.542 0.009 . . . . . . . 414 M N . 53908 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 53908 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name 'TDP-43 CTD Oxidized R2' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'no calibration applied' _Heteronucl_T2_list.Temp_control_method 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 850 _Heteronucl_T2_list.T2_coherence_type I(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 3 'T2/R2 relaxation' . . . 53908 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 2 $software_2 . . 53908 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 4 4 LEU N N 15 3.668782331 0.098504971 . . . . 270 LEU N 53908 1 2 . 1 1 5 5 GLU N N 15 3.502258957 0.085379069 . . . . 271 GLU N 53908 1 3 . 1 1 6 6 ARG N N 15 3.746300528 0.176371139 . . . . 272 ARG N 53908 1 4 . 1 1 7 7 SER N N 15 4.167708594 0.289090999 . . . . 273 SER N 53908 1 5 . 1 1 9 9 ARG N N 15 3.90823465 0.256930134 . . . . 275 ARG N 53908 1 6 . 1 1 10 10 PHE N N 15 3.819855609 0.177490722 . . . . 276 PHE N 53908 1 7 . 1 1 12 12 GLY N N 15 3.590019745 0.178827688 . . . . 278 GLY N 53908 1 8 . 1 1 13 13 ASN N N 15 3.441866869 0.233191838 . . . . 279 ASN N 53908 1 9 . 1 1 15 15 GLY N N 15 3.705075954 0.158692696 . . . . 281 GLY N 53908 1 10 . 1 1 20 20 GLN N N 15 3.441274648 0.165713844 . . . . 286 GLN N 53908 1 11 . 1 1 21 21 GLY N N 15 3.677146534 0.148693872 . . . . 287 GLY N 53908 1 12 . 1 1 22 22 GLY N N 15 3.288067603 0.065312481 . . . . 288 GLY N 53908 1 13 . 1 1 23 23 PHE N N 15 3.377123366 0.076900154 . . . . 289 PHE N 53908 1 14 . 1 1 24 24 GLY N N 15 3.287527122 0.105390446 . . . . 290 GLY N 53908 1 15 . 1 1 25 25 ASN N N 15 3.57474798 0.094011004 . . . . 291 ASN N 53908 1 16 . 1 1 26 26 SER N N 15 3.440209165 0.316135656 . . . . 292 SER N 53908 1 17 . 1 1 27 27 ARG N N 15 3.575387036 0.211830551 . . . . 293 ARG N 53908 1 18 . 1 1 28 28 GLY N N 15 3.538946102 0.194229806 . . . . 294 GLY N 53908 1 19 . 1 1 30 30 GLY N N 15 3.090999011 0.107049982 . . . . 296 GLY N 53908 1 20 . 1 1 31 31 ALA N N 15 3.391209984 0.096201443 . . . . 297 ALA N 53908 1 21 . 1 1 32 32 GLY N N 15 2.950722927 0.103572378 . . . . 298 GLY N 53908 1 22 . 1 1 33 33 LEU N N 15 2.697599137 0.055546627 . . . . 299 LEU N 53908 1 23 . 1 1 34 34 GLY N N 15 3.120416888 0.092481341 . . . . 300 GLY N 53908 1 24 . 1 1 36 36 ASN N N 15 3.425478711 0.159621121 . . . . 302 ASN N 53908 1 25 . 1 1 37 37 GLN N N 15 3.268401098 0.08966854 . . . . 303 GLN N 53908 1 26 . 1 1 38 38 GLY N N 15 3.241175899 0.190015742 . . . . 304 GLY N 53908 1 27 . 1 1 40 40 ASN N N 15 3.571556127 0.260781983 . . . . 306 ASN N 53908 1 28 . 1 1 41 41 MET N N 15 3.580251334 0.164714941 . . . . 307 MET N 53908 1 29 . 1 1 43 43 GLY N N 15 3.283533082 0.075232414 . . . . 309 GLY N 53908 1 30 . 1 1 44 44 GLY N N 15 3.254254938 0.130968336 . . . . 310 GLY N 53908 1 31 . 1 1 45 45 MET N N 15 3.465964231 0.229847924 . . . . 311 MET N 53908 1 32 . 1 1 46 46 ASN N N 15 3.239600881 0.202032071 . . . . 312 ASN N 53908 1 33 . 1 1 47 47 PHE N N 15 3.329227286 0.181221162 . . . . 313 PHE N 53908 1 34 . 1 1 49 49 ALA N N 15 3.779860901 0.114658412 . . . . 315 ALA N 53908 1 35 . 1 1 50 50 PHE N N 15 3.239181135 0.07811329 . . . . 316 PHE N 53908 1 36 . 1 1 51 51 SER N N 15 3.689220099 0.136260245 . . . . 317 SER N 53908 1 37 . 1 1 52 52 ILE N N 15 3.184104948 0.085152434 . . . . 318 ILE N 53908 1 38 . 1 1 53 53 ASN N N 15 4.519161244 0.363332822 . . . . 319 ASN N 53908 1 39 . 1 1 55 55 ALA N N 15 4.299780711 0.127965846 . . . . 321 ALA N 53908 1 40 . 1 1 56 56 SME N N 15 4.462094507 0.278184291 . . . . 322 SME N 53908 1 41 . 1 1 57 57 SME N N 15 4.15282392 0.334418597 . . . . 323 SME N 53908 1 42 . 1 1 58 58 ALA N N 15 4.580852038 0.231857885 . . . . 324 ALA N 53908 1 43 . 1 1 59 59 ALA N N 15 4.192169028 0.114485039 . . . . 325 ALA N 53908 1 44 . 1 1 60 60 ALA N N 15 3.918802414 0.096749721 . . . . 326 ALA N 53908 1 45 . 1 1 61 61 GLN N N 15 4.048255202 0.102279469 . . . . 327 GLN N 53908 1 46 . 1 1 62 62 ALA N N 15 4.756016361 0.142185303 . . . . 328 ALA N 53908 1 47 . 1 1 63 63 ALA N N 15 4.052520668 0.098650127 . . . . 329 ALA N 53908 1 48 . 1 1 64 64 LEU N N 15 3.577049649 0.092452586 . . . . 330 LEU N 53908 1 49 . 1 1 65 65 GLN N N 15 4.237288136 0.139840645 . . . . 331 GLN N 53908 1 50 . 1 1 67 67 SER N N 15 4.55000455 0.279558744 . . . . 333 SER N 53908 1 51 . 1 1 68 68 TRP N N 15 4.017354973 0.115401161 . . . . 334 TRP N 53908 1 52 . 1 1 69 69 GLY N N 15 4.006089256 0.168907381 . . . . 335 GLY N 53908 1 53 . 1 1 70 70 SME N N 15 4.169446298 0.39258468 . . . . 336 SME N 53908 1 54 . 1 1 71 71 SME N N 15 3.685005712 0.317511229 . . . . 337 SME N 53908 1 55 . 1 1 72 72 GLY N N 15 3.60308424 0.107678324 . . . . 338 GLY N 53908 1 56 . 1 1 73 73 SME N N 15 3.65230095 0.310115261 . . . . 339 SME N 53908 1 57 . 1 1 74 74 LEU N N 15 3.794058504 0.143300467 . . . . 340 LEU N 53908 1 58 . 1 1 75 75 ALA N N 15 3.591438012 0.123438961 . . . . 341 ALA N 53908 1 59 . 1 1 76 76 SER N N 15 3.507295174 0.100348436 . . . . 342 SER N 53908 1 60 . 1 1 77 77 GLN N N 15 3.650167908 0.13050441 . . . . 343 GLN N 53908 1 61 . 1 1 78 78 GLN N N 15 3.444000551 0.105888227 . . . . 344 GLN N 53908 1 62 . 1 1 80 80 GLN N N 15 3.417985439 0.117326325 . . . . 346 GLN N 53908 1 63 . 1 1 81 81 SER N N 15 3.23289797 0.10813831 . . . . 347 SER N 53908 1 64 . 1 1 82 82 GLY N N 15 2.759305759 0.062904111 . . . . 348 GLY N 53908 1 65 . 1 1 84 84 SER N N 15 3.291855948 0.114569938 . . . . 350 SER N 53908 1 66 . 1 1 85 85 GLY N N 15 3.00562051 0.104402295 . . . . 351 GLY N 53908 1 67 . 1 1 89 89 ASN N N 15 3.589246617 0.086171692 . . . . 355 ASN N 53908 1 68 . 1 1 90 90 GLN N N 15 3.474635163 0.083203474 . . . . 356 GLN N 53908 1 69 . 1 1 91 91 GLY N N 15 3.693034936 0.117981418 . . . . 357 GLY N 53908 1 70 . 1 1 93 93 SME N N 15 3.685820648 0.117707137 . . . . 359 SME N 53908 1 71 . 1 1 94 94 GLN N N 15 3.09281539 0.079124026 . . . . 360 GLN N 53908 1 72 . 1 1 95 95 ARG N N 15 3.343587 0.105748069 . . . . 361 ARG N 53908 1 73 . 1 1 96 96 GLU N N 15 3.365870077 0.081834088 . . . . 362 GLU N 53908 1 74 . 1 1 98 98 ASN N N 15 3.872366791 0.118449935 . . . . 364 ASN N 53908 1 75 . 1 1 99 99 GLN N N 15 3.682156271 0.096229053 . . . . 365 GLN N 53908 1 76 . 1 1 100 100 ALA N N 15 3.695354939 0.079996736 . . . . 366 ALA N 53908 1 77 . 1 1 101 101 PHE N N 15 3.215330697 0.069563113 . . . . 367 PHE N 53908 1 78 . 1 1 104 104 GLY N N 15 3.272572569 0.115852765 . . . . 370 GLY N 53908 1 79 . 1 1 105 105 ASN N N 15 3.700277521 0.080386982 . . . . 371 ASN N 53908 1 80 . 1 1 106 106 ASN N N 15 3.554291807 0.151465699 . . . . 372 ASN N 53908 1 81 . 1 1 107 107 SER N N 15 3.784868097 0.126269548 . . . . 373 SER N 53908 1 82 . 1 1 108 108 TYR N N 15 3.582431755 0.085587471 . . . . 374 TYR N 53908 1 83 . 1 1 109 109 SER N N 15 3.954913981 0.139627138 . . . . 375 SER N 53908 1 84 . 1 1 110 110 GLY N N 15 3.411106563 0.121244982 . . . . 376 GLY N 53908 1 85 . 1 1 112 112 ASN N N 15 3.835679491 0.283645356 . . . . 378 ASN N 53908 1 86 . 1 1 113 113 SER N N 15 3.63187332 0.137125541 . . . . 379 SER N 53908 1 87 . 1 1 114 114 GLY N N 15 3.234780358 0.089623158 . . . . 380 GLY N 53908 1 88 . 1 1 115 115 ALA N N 15 3.344929088 0.060684282 . . . . 381 ALA N 53908 1 89 . 1 1 116 116 ALA N N 15 2.80709634 0.051650586 . . . . 382 ALA N 53908 1 90 . 1 1 117 117 ILE N N 15 2.465240114 0.03923961 . . . . 383 ILE N 53908 1 91 . 1 1 118 118 GLY N N 15 3.222583868 0.066348047 . . . . 384 GLY N 53908 1 92 . 1 1 119 119 TRP N N 15 3.213780692 0.061346097 . . . . 385 TRP N 53908 1 93 . 1 1 120 120 GLY N N 15 3.324247058 0.067954315 . . . . 386 GLY N 53908 1 94 . 1 1 121 121 SER N N 15 3.558972169 0.102965389 . . . . 387 SER N 53908 1 95 . 1 1 122 122 ALA N N 15 3.60438293 0.114136087 . . . . 388 ALA N 53908 1 96 . 1 1 123 123 SER N N 15 3.250658258 0.088675731 . . . . 389 SER N 53908 1 97 . 1 1 124 124 ASN N N 15 3.375755325 0.140489664 . . . . 390 ASN N 53908 1 98 . 1 1 125 125 ALA N N 15 3.438671297 0.078834866 . . . . 391 ALA N 53908 1 99 . 1 1 126 126 GLY N N 15 2.93031706 0.087482443 . . . . 392 GLY N 53908 1 100 . 1 1 127 127 SER N N 15 3.527212444 0.082970374 . . . . 393 SER N 53908 1 101 . 1 1 128 128 GLY N N 15 3.209448617 0.121897057 . . . . 394 GLY N 53908 1 102 . 1 1 129 129 SER N N 15 3.373136342 0.086056922 . . . . 395 SER N 53908 1 103 . 1 1 130 130 GLY N N 15 3.090616887 0.093275175 . . . . 396 GLY N 53908 1 104 . 1 1 131 131 PHE N N 15 3.032784399 0.074635473 . . . . 397 PHE N 53908 1 105 . 1 1 132 132 ASN N N 15 3.516669011 0.068382978 . . . . 398 ASN N 53908 1 106 . 1 1 133 133 GLY N N 15 3.391900142 0.108248848 . . . . 399 GLY N 53908 1 107 . 1 1 134 134 GLY N N 15 3.425948131 0.124954851 . . . . 400 GLY N 53908 1 108 . 1 1 135 135 PHE N N 15 3.098085383 0.06836813 . . . . 401 PHE N 53908 1 109 . 1 1 136 136 GLY N N 15 2.982314873 0.090787049 . . . . 402 GLY N 53908 1 110 . 1 1 137 137 SER N N 15 3.210994445 0.053610901 . . . . 403 SER N 53908 1 111 . 1 1 138 138 SER N N 15 3.567478863 0.169457572 . . . . 404 SER N 53908 1 112 . 1 1 139 139 SME N N 15 3.214917216 0.213978915 . . . . 405 SME N 53908 1 113 . 1 1 140 140 ASP N N 15 3.189996172 0.169449177 . . . . 406 ASP N 53908 1 114 . 1 1 141 141 SER N N 15 3.240965808 0.150792812 . . . . 407 SER N 53908 1 115 . 1 1 142 142 LYS N N 15 3.176115611 0.101009323 . . . . 408 LYS N 53908 1 116 . 1 1 143 143 SER N N 15 3.67768747 0.073111938 . . . . 409 SER N 53908 1 117 . 1 1 144 144 SER N N 15 3.203895937 0.103815554 . . . . 410 SER N 53908 1 118 . 1 1 145 145 GLY N N 15 2.852660106 0.079030138 . . . . 411 GLY N 53908 1 119 . 1 1 146 146 TRP N N 15 2.27629692 0.046014172 . . . . 412 TRP N 53908 1 120 . 1 1 147 147 GLY N N 15 2.087377627 0.054034262 . . . . 413 GLY N 53908 1 121 . 1 1 148 148 SME N N 15 1.432151808 0.063708396 . . . . 414 SME N 53908 1 stop_ save_