data_52061 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52061 _Entry.Title ; Backbone 1H and 15N Chemical Shift Assignments for the region 310-350 for TDP-43 C-terminal domain engineered variant 6F to A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-07-30 _Entry.Accession_date 2023-07-30 _Entry.Last_release_date 2023-07-31 _Entry.Original_release_date 2023-07-31 _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 '1H,15N shifts of 6FtoA TDP-43 CTD mutant' _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 'Jayakrishna Shenoy' 'Krishnashenoy Padmabai' . . . 0000-0002-0360-645X 52061 2 Priyesh Mohanty . . . . 52061 3 Azamat Rizuan . . . . 52061 4 Jose 'Mercado Ortiz' . F. . . 52061 5 Nicolas Fawzi . L. . . 52061 6 Jeetain Mittal . . . https://orcid.org/0000-0002-0360-645X0000-0001-5483-0577 52061 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' . 52061 2 . 'Texas A&M University' . 52061 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52061 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 39 52061 '1H chemical shifts' 39 52061 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 . . 2023-10-28 . original BMRB . 52061 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52060 'the region 310-350 for TDP-43 C-terminal domain engineered variant 5M to A inside CR' 52061 BMRB 52062 'the region 310-350 for TDP-43 C-terminal domain engineered variant 5M to A outside CR' 52061 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52061 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37579155 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A synergy between site-specific and transient interactions drives the phase separation of a disordered, low-complexity domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 120 _Citation.Journal_issue 34 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 e2305625120 _Citation.Page_last e2305625120 _Citation.Year 2023 _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 Priyesh Mohanty . . . . 52061 1 2 'Jayakrishna Shenoy' 'Krishnashenoy Padmabai' . . . . 52061 1 3 Azamat Rizuan . . . . 52061 1 4 Jose 'Mercado Ortiz' . F. . . 52061 1 5 Nicolas Fawzi . L. . . 52061 1 6 Jeetain Mittal . . . . 52061 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'TDP-43, Phase separation, NMR' 52061 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52061 _Assembly.ID 1 _Assembly.Name '6F to A TDP-43 CTD mutant' _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 '6F to A' 1 $entity_1 . . yes native no no . . . 52061 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52061 _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 ; NRQLERSGRAGGNPGGAGNQ GGAGNSRGGGAGLGNNQGSN MGGGMNFGAFSINPAMMAAA QAALQSSWGMMGMLASQQNQ SGPSGNNQNQGNMQREPNQA AGSGNNSYSGSNSGAAIGWG SASNAGSGSGANGGAGSSMD SKSSGWGM ; _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 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 . _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 . 52061 1 2 268 ARG . 52061 1 3 269 GLN . 52061 1 4 270 LEU . 52061 1 5 271 GLU . 52061 1 6 272 ARG . 52061 1 7 273 SER . 52061 1 8 274 GLY . 52061 1 9 275 ARG . 52061 1 10 276 ALA . 52061 1 11 277 GLY . 52061 1 12 278 GLY . 52061 1 13 279 ASN . 52061 1 14 280 PRO . 52061 1 15 281 GLY . 52061 1 16 282 GLY . 52061 1 17 283 ALA . 52061 1 18 284 GLY . 52061 1 19 285 ASN . 52061 1 20 286 GLN . 52061 1 21 287 GLY . 52061 1 22 288 GLY . 52061 1 23 289 ALA . 52061 1 24 290 GLY . 52061 1 25 291 ASN . 52061 1 26 292 SER . 52061 1 27 293 ARG . 52061 1 28 294 GLY . 52061 1 29 295 GLY . 52061 1 30 296 GLY . 52061 1 31 297 ALA . 52061 1 32 298 GLY . 52061 1 33 299 LEU . 52061 1 34 300 GLY . 52061 1 35 301 ASN . 52061 1 36 302 ASN . 52061 1 37 303 GLN . 52061 1 38 304 GLY . 52061 1 39 305 SER . 52061 1 40 306 ASN . 52061 1 41 307 MET . 52061 1 42 308 GLY . 52061 1 43 309 GLY . 52061 1 44 310 GLY . 52061 1 45 311 MET . 52061 1 46 312 ASN . 52061 1 47 313 PHE . 52061 1 48 314 GLY . 52061 1 49 315 ALA . 52061 1 50 316 PHE . 52061 1 51 317 SER . 52061 1 52 318 ILE . 52061 1 53 319 ASN . 52061 1 54 320 PRO . 52061 1 55 321 ALA . 52061 1 56 322 MET . 52061 1 57 323 MET . 52061 1 58 324 ALA . 52061 1 59 325 ALA . 52061 1 60 326 ALA . 52061 1 61 327 GLN . 52061 1 62 328 ALA . 52061 1 63 329 ALA . 52061 1 64 330 LEU . 52061 1 65 331 GLN . 52061 1 66 332 SER . 52061 1 67 333 SER . 52061 1 68 334 TRP . 52061 1 69 335 GLY . 52061 1 70 336 MET . 52061 1 71 337 MET . 52061 1 72 338 GLY . 52061 1 73 339 MET . 52061 1 74 340 LEU . 52061 1 75 341 ALA . 52061 1 76 342 SER . 52061 1 77 343 GLN . 52061 1 78 344 GLN . 52061 1 79 345 ASN . 52061 1 80 346 GLN . 52061 1 81 347 SER . 52061 1 82 348 GLY . 52061 1 83 349 PRO . 52061 1 84 350 SER . 52061 1 85 351 GLY . 52061 1 86 352 ASN . 52061 1 87 353 ASN . 52061 1 88 354 GLN . 52061 1 89 355 ASN . 52061 1 90 356 GLN . 52061 1 91 357 GLY . 52061 1 92 358 ASN . 52061 1 93 359 MET . 52061 1 94 360 GLN . 52061 1 95 361 ARG . 52061 1 96 362 GLU . 52061 1 97 363 PRO . 52061 1 98 364 ASN . 52061 1 99 365 GLN . 52061 1 100 366 ALA . 52061 1 101 367 ALA . 52061 1 102 368 GLY . 52061 1 103 369 SER . 52061 1 104 370 GLY . 52061 1 105 371 ASN . 52061 1 106 372 ASN . 52061 1 107 373 SER . 52061 1 108 374 TYR . 52061 1 109 375 SER . 52061 1 110 376 GLY . 52061 1 111 377 SER . 52061 1 112 378 ASN . 52061 1 113 379 SER . 52061 1 114 380 GLY . 52061 1 115 381 ALA . 52061 1 116 382 ALA . 52061 1 117 383 ILE . 52061 1 118 384 GLY . 52061 1 119 385 TRP . 52061 1 120 386 GLY . 52061 1 121 387 SER . 52061 1 122 388 ALA . 52061 1 123 389 SER . 52061 1 124 390 ASN . 52061 1 125 391 ALA . 52061 1 126 392 GLY . 52061 1 127 393 SER . 52061 1 128 394 GLY . 52061 1 129 395 SER . 52061 1 130 396 GLY . 52061 1 131 397 ALA . 52061 1 132 398 ASN . 52061 1 133 399 GLY . 52061 1 134 400 GLY . 52061 1 135 401 ALA . 52061 1 136 402 GLY . 52061 1 137 403 SER . 52061 1 138 404 SER . 52061 1 139 405 MET . 52061 1 140 406 ASP . 52061 1 141 407 SER . 52061 1 142 408 LYS . 52061 1 143 409 SER . 52061 1 144 410 SER . 52061 1 145 411 GLY . 52061 1 146 412 TRP . 52061 1 147 413 GLY . 52061 1 148 414 MET . 52061 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 52061 1 . ARG 2 2 52061 1 . GLN 3 3 52061 1 . LEU 4 4 52061 1 . GLU 5 5 52061 1 . ARG 6 6 52061 1 . SER 7 7 52061 1 . GLY 8 8 52061 1 . ARG 9 9 52061 1 . ALA 10 10 52061 1 . GLY 11 11 52061 1 . GLY 12 12 52061 1 . ASN 13 13 52061 1 . PRO 14 14 52061 1 . GLY 15 15 52061 1 . GLY 16 16 52061 1 . ALA 17 17 52061 1 . GLY 18 18 52061 1 . ASN 19 19 52061 1 . GLN 20 20 52061 1 . GLY 21 21 52061 1 . GLY 22 22 52061 1 . ALA 23 23 52061 1 . GLY 24 24 52061 1 . ASN 25 25 52061 1 . SER 26 26 52061 1 . ARG 27 27 52061 1 . GLY 28 28 52061 1 . GLY 29 29 52061 1 . GLY 30 30 52061 1 . ALA 31 31 52061 1 . GLY 32 32 52061 1 . LEU 33 33 52061 1 . GLY 34 34 52061 1 . ASN 35 35 52061 1 . ASN 36 36 52061 1 . GLN 37 37 52061 1 . GLY 38 38 52061 1 . SER 39 39 52061 1 . ASN 40 40 52061 1 . MET 41 41 52061 1 . GLY 42 42 52061 1 . GLY 43 43 52061 1 . GLY 44 44 52061 1 . MET 45 45 52061 1 . ASN 46 46 52061 1 . PHE 47 47 52061 1 . GLY 48 48 52061 1 . ALA 49 49 52061 1 . PHE 50 50 52061 1 . SER 51 51 52061 1 . ILE 52 52 52061 1 . ASN 53 53 52061 1 . PRO 54 54 52061 1 . ALA 55 55 52061 1 . MET 56 56 52061 1 . MET 57 57 52061 1 . ALA 58 58 52061 1 . ALA 59 59 52061 1 . ALA 60 60 52061 1 . GLN 61 61 52061 1 . ALA 62 62 52061 1 . ALA 63 63 52061 1 . LEU 64 64 52061 1 . GLN 65 65 52061 1 . SER 66 66 52061 1 . SER 67 67 52061 1 . TRP 68 68 52061 1 . GLY 69 69 52061 1 . MET 70 70 52061 1 . MET 71 71 52061 1 . GLY 72 72 52061 1 . MET 73 73 52061 1 . LEU 74 74 52061 1 . ALA 75 75 52061 1 . SER 76 76 52061 1 . GLN 77 77 52061 1 . GLN 78 78 52061 1 . ASN 79 79 52061 1 . GLN 80 80 52061 1 . SER 81 81 52061 1 . GLY 82 82 52061 1 . PRO 83 83 52061 1 . SER 84 84 52061 1 . GLY 85 85 52061 1 . ASN 86 86 52061 1 . ASN 87 87 52061 1 . GLN 88 88 52061 1 . ASN 89 89 52061 1 . GLN 90 90 52061 1 . GLY 91 91 52061 1 . ASN 92 92 52061 1 . MET 93 93 52061 1 . GLN 94 94 52061 1 . ARG 95 95 52061 1 . GLU 96 96 52061 1 . PRO 97 97 52061 1 . ASN 98 98 52061 1 . GLN 99 99 52061 1 . ALA 100 100 52061 1 . ALA 101 101 52061 1 . GLY 102 102 52061 1 . SER 103 103 52061 1 . GLY 104 104 52061 1 . ASN 105 105 52061 1 . ASN 106 106 52061 1 . SER 107 107 52061 1 . TYR 108 108 52061 1 . SER 109 109 52061 1 . GLY 110 110 52061 1 . SER 111 111 52061 1 . ASN 112 112 52061 1 . SER 113 113 52061 1 . GLY 114 114 52061 1 . ALA 115 115 52061 1 . ALA 116 116 52061 1 . ILE 117 117 52061 1 . GLY 118 118 52061 1 . TRP 119 119 52061 1 . GLY 120 120 52061 1 . SER 121 121 52061 1 . ALA 122 122 52061 1 . SER 123 123 52061 1 . ASN 124 124 52061 1 . ALA 125 125 52061 1 . GLY 126 126 52061 1 . SER 127 127 52061 1 . GLY 128 128 52061 1 . SER 129 129 52061 1 . GLY 130 130 52061 1 . ALA 131 131 52061 1 . ASN 132 132 52061 1 . GLY 133 133 52061 1 . GLY 134 134 52061 1 . ALA 135 135 52061 1 . GLY 136 136 52061 1 . SER 137 137 52061 1 . SER 138 138 52061 1 . MET 139 139 52061 1 . ASP 140 140 52061 1 . SER 141 141 52061 1 . LYS 142 142 52061 1 . SER 143 143 52061 1 . SER 144 144 52061 1 . GLY 145 145 52061 1 . TRP 146 146 52061 1 . GLY 147 147 52061 1 . MET 148 148 52061 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 52061 _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 . . . . . . . . . . . . . 52061 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 52061 _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 . . . 52061 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52061 _Sample.ID 1 _Sample.Name '20 uM 6F to A' _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 '6F to A' '[U-100% 15N]' . . 1 $entity_1 . . 20 . . uM . . . . 52061 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 52061 _Sample_condition_list.ID 1 _Sample_condition_list.Name '20 uM 6F to A' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 52061 1 pH 6.1 . pH 52061 1 pressure 1 . atm 52061 1 temperature 298 . K 52061 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52061 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52061 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52061 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52061 2 'data analysis' . 52061 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 52061 _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 52061 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52061 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 52061 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name water _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 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 52061 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.101329118 . . . . . 52061 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 52061 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '6F to A TDP-43 CTD mutant' _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' . . . 52061 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 . . 52061 1 2 $software_2 . . 52061 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 44 44 GLY H H 1 8.324 . . . . . . . . 310 G HN . 52061 1 2 . 1 . 1 44 44 GLY N N 15 108.808 . . . . . . . . 310 G N . 52061 1 3 . 1 . 1 45 45 MET H H 1 8.196 . . . . . . . . 311 M HN . 52061 1 4 . 1 . 1 45 45 MET N N 15 119.387 . . . . . . . . 311 M N . 52061 1 5 . 1 . 1 46 46 ASN H H 1 8.339 . . . . . . . . 312 N HN . 52061 1 6 . 1 . 1 46 46 ASN N N 15 119.396 . . . . . . . . 312 N N . 52061 1 7 . 1 . 1 47 47 PHE H H 1 8.226 . . . . . . . . 313 F HN . 52061 1 8 . 1 . 1 47 47 PHE N N 15 120.886 . . . . . . . . 313 F N . 52061 1 9 . 1 . 1 48 48 GLY H H 1 8.302 . . . . . . . . 314 G HN . 52061 1 10 . 1 . 1 48 48 GLY N N 15 109.932 . . . . . . . . 314 G N . 52061 1 11 . 1 . 1 49 49 ALA H H 1 8.019 . . . . . . . . 315 A HN . 52061 1 12 . 1 . 1 49 49 ALA N N 15 123.613 . . . . . . . . 315 A N . 52061 1 13 . 1 . 1 50 50 PHE H H 1 8.057 . . . . . . . . 316 F HN . 52061 1 14 . 1 . 1 50 50 PHE N N 15 118.236 . . . . . . . . 316 F N . 52061 1 15 . 1 . 1 51 51 SER H H 1 8.039 . . . . . . . . 317 S HN . 52061 1 16 . 1 . 1 51 51 SER N N 15 116.665 . . . . . . . . 317 S N . 52061 1 17 . 1 . 1 52 52 ILE H H 1 8.015 . . . . . . . . 318 I HN . 52061 1 18 . 1 . 1 52 52 ILE N N 15 121.438 . . . . . . . . 318 I N . 52061 1 19 . 1 . 1 53 53 ASN H H 1 8.261 . . . . . . . . 319 N HN . 52061 1 20 . 1 . 1 53 53 ASN N N 15 123.366 . . . . . . . . 319 N N . 52061 1 21 . 1 . 1 55 55 ALA H H 1 8.140 . . . . . . . . 321 A HN . 52061 1 22 . 1 . 1 55 55 ALA N N 15 121.287 . . . . . . . . 321 A N . 52061 1 23 . 1 . 1 56 56 MET H H 1 7.975 . . . . . . . . 322 M HN . 52061 1 24 . 1 . 1 56 56 MET N N 15 118.053 . . . . . . . . 322 M N . 52061 1 25 . 1 . 1 57 57 MET H H 1 7.993 . . . . . . . . 323 M HN . 52061 1 26 . 1 . 1 57 57 MET N N 15 120.390 . . . . . . . . 323 M N . 52061 1 27 . 1 . 1 58 58 ALA H H 1 8.187 . . . . . . . . 324 A HN . 52061 1 28 . 1 . 1 58 58 ALA N N 15 123.584 . . . . . . . . 324 A N . 52061 1 29 . 1 . 1 59 59 ALA H H 1 8.081 . . . . . . . . 325 A HN . 52061 1 30 . 1 . 1 59 59 ALA N N 15 122.154 . . . . . . . . 325 A N . 52061 1 31 . 1 . 1 60 60 ALA H H 1 8.067 . . . . . . . . 326 A HN . 52061 1 32 . 1 . 1 60 60 ALA N N 15 121.981 . . . . . . . . 326 A N . 52061 1 33 . 1 . 1 61 61 GLN H H 1 8.075 . . . . . . . . 327 Q HN . 52061 1 34 . 1 . 1 61 61 GLN N N 15 118.151 . . . . . . . . 327 Q N . 52061 1 35 . 1 . 1 62 62 ALA H H 1 8.084 . . . . . . . . 328 A HN . 52061 1 36 . 1 . 1 62 62 ALA N N 15 123.289 . . . . . . . . 328 A N . 52061 1 37 . 1 . 1 63 63 ALA H H 1 7.946 . . . . . . . . 329 A HN . 52061 1 38 . 1 . 1 63 63 ALA N N 15 121.223 . . . . . . . . 329 A N . 52061 1 39 . 1 . 1 64 64 LEU H H 1 7.857 . . . . . . . . 330 L HN . 52061 1 40 . 1 . 1 64 64 LEU N N 15 119.862 . . . . . . . . 330 L N . 52061 1 41 . 1 . 1 65 65 GLN H H 1 8.069 . . . . . . . . 331 Q HN . 52061 1 42 . 1 . 1 65 65 GLN N N 15 119.303 . . . . . . . . 331 Q N . 52061 1 43 . 1 . 1 66 66 SER H H 1 8.136 . . . . . . . . 332 S HN . 52061 1 44 . 1 . 1 66 66 SER N N 15 115.583 . . . . . . . . 332 S N . 52061 1 45 . 1 . 1 67 67 SER H H 1 8.138 . . . . . . . . 333 S HN . 52061 1 46 . 1 . 1 67 67 SER N N 15 117.182 . . . . . . . . 333 S N . 52061 1 47 . 1 . 1 68 68 TRP H H 1 8.047 . . . . . . . . 334 W HN . 52061 1 48 . 1 . 1 68 68 TRP N N 15 122.430 . . . . . . . . 334 W N . 52061 1 49 . 1 . 1 69 69 GLY H H 1 8.188 . . . . . . . . 335 G HN . 52061 1 50 . 1 . 1 69 69 GLY N N 15 109.349 . . . . . . . . 335 G N . 52061 1 51 . 1 . 1 70 70 MET H H 1 8.064 . . . . . . . . 336 M HN . 52061 1 52 . 1 . 1 70 70 MET N N 15 119.550 . . . . . . . . 336 M N . 52061 1 53 . 1 . 1 71 71 MET H H 1 8.286 . . . . . . . . 337 M HN . 52061 1 54 . 1 . 1 71 71 MET N N 15 119.806 . . . . . . . . 337 M N . 52061 1 55 . 1 . 1 72 72 GLY H H 1 8.285 . . . . . . . . 338 G HN . 52061 1 56 . 1 . 1 72 72 GLY N N 15 109.089 . . . . . . . . 338 G N . 52061 1 57 . 1 . 1 73 73 MET H H 1 8.069 . . . . . . . . 339 M HN . 52061 1 58 . 1 . 1 73 73 MET N N 15 119.688 . . . . . . . . 339 M N . 52061 1 59 . 1 . 1 74 74 LEU H H 1 8.169 . . . . . . . . 340 L HN . 52061 1 60 . 1 . 1 74 74 LEU N N 15 122.368 . . . . . . . . 340 L N . 52061 1 61 . 1 . 1 75 75 ALA H H 1 8.219 . . . . . . . . 341 A HN . 52061 1 62 . 1 . 1 75 75 ALA N N 15 124.119 . . . . . . . . 341 A N . 52061 1 63 . 1 . 1 76 76 SER H H 1 8.101 . . . . . . . . 342 S HN . 52061 1 64 . 1 . 1 76 76 SER N N 15 113.795 . . . . . . . . 342 S N . 52061 1 65 . 1 . 1 77 77 GLN H H 1 8.217 . . . . . . . . 343 Q HN . 52061 1 66 . 1 . 1 77 77 GLN N N 15 121.425 . . . . . . . . 343 Q N . 52061 1 67 . 1 . 1 78 78 GLN H H 1 8.250 . . . . . . . . 344 Q HN . 52061 1 68 . 1 . 1 78 78 GLN N N 15 120.348 . . . . . . . . 344 Q N . 52061 1 69 . 1 . 1 79 79 ASN H H 1 8.417 . . . . . . . . 345 N HN . 52061 1 70 . 1 . 1 79 79 ASN N N 15 119.274 . . . . . . . . 345 N N . 52061 1 71 . 1 . 1 80 80 GLN H H 1 8.371 . . . . . . . . 346 Q HN . 52061 1 72 . 1 . 1 80 80 GLN N N 15 120.683 . . . . . . . . 346 Q N . 52061 1 73 . 1 . 1 81 81 SER H H 1 8.355 . . . . . . . . 347 S HN . 52061 1 74 . 1 . 1 81 81 SER N N 15 116.648 . . . . . . . . 347 S N . 52061 1 75 . 1 . 1 82 82 GLY H H 1 8.209 . . . . . . . . 348 G HN . 52061 1 76 . 1 . 1 82 82 GLY N N 15 110.478 . . . . . . . . 348 G N . 52061 1 77 . 1 . 1 84 84 SER H H 1 8.462 . . . . . . . . 350 S HN . 52061 1 78 . 1 . 1 84 84 SER N N 15 115.866 . . . . . . . . 350 S N . 52061 1 stop_ save_