data_51483 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51483 _Entry.Title ; Solid-state NMR assignment of fibrils formed by tau(297-391) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-06-08 _Entry.Accession_date 2022-06-08 _Entry.Last_release_date 2022-06-08 _Entry.Original_release_date 2022-06-08 _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 solid-state _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 'Partial 13C and 15N assignment and time domain NMR data of tau(297-397) fibrils made in the presence of DTT' _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 Ansgar Siemer . B. . 0000-0003-0901-011X 51483 2 Louise Serpell . C. . . 51483 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51483 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 160 51483 '15N chemical shifts' 36 51483 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 . . 2023-01-30 . original BMRB . 51483 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51483 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36570831 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solid-state NMR of paired helical filaments formed by the core tau fragment tau(297-391) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Front. Neurosci.' _Citation.Journal_name_full 'Frontiers in neuroscience' _Citation.Journal_volume 16 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1662-4548 _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 988074 _Citation.Page_last 988074 _Citation.Year 2022 _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 Youssra Al-Hilaly . . . . 51483 1 2 Connor Hurd . . . . 51483 1 3 Janet Rickard . E. . . 51483 1 4 Charles Harrington . R. . . 51483 1 5 John Storey . M.D. . . 51483 1 6 Claude Wischik . M. . . 51483 1 7 Louise Serpell . C. . . 51483 1 8 Ansgar Siemer . B. . . 51483 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID "tau, solid-state NMR, amyloid structure, neurodegenerative diseases, alzheimer's disease" 51483 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51483 _Assembly.ID 1 _Assembly.Name tau(297-391) _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 10166 _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 tau(297-391) 1 $entity_1 . . yes fibril no no . . . 51483 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51483 _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 ; IKHVPGGGSVQIVYKPVDLS KVTSKCGSLGNIHHKPGGGQ VEVKSEKLDFKDRVQSKIGS LDNITHVPGGGNKKIETHKL TFRENAKAKTDHGAE ; _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 95 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment dGAE _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P10636 . TAU_HUMAN . . . . . . . . . . . . . . 51483 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 297 ILE . 51483 1 2 298 LYS . 51483 1 3 299 HIS . 51483 1 4 300 VAL . 51483 1 5 301 PRO . 51483 1 6 302 GLY . 51483 1 7 303 GLY . 51483 1 8 304 GLY . 51483 1 9 305 SER . 51483 1 10 306 VAL . 51483 1 11 307 GLN . 51483 1 12 308 ILE . 51483 1 13 309 VAL . 51483 1 14 310 TYR . 51483 1 15 311 LYS . 51483 1 16 312 PRO . 51483 1 17 313 VAL . 51483 1 18 314 ASP . 51483 1 19 315 LEU . 51483 1 20 316 SER . 51483 1 21 317 LYS . 51483 1 22 318 VAL . 51483 1 23 319 THR . 51483 1 24 320 SER . 51483 1 25 321 LYS . 51483 1 26 322 CYS . 51483 1 27 323 GLY . 51483 1 28 324 SER . 51483 1 29 325 LEU . 51483 1 30 326 GLY . 51483 1 31 327 ASN . 51483 1 32 328 ILE . 51483 1 33 329 HIS . 51483 1 34 330 HIS . 51483 1 35 331 LYS . 51483 1 36 332 PRO . 51483 1 37 333 GLY . 51483 1 38 334 GLY . 51483 1 39 335 GLY . 51483 1 40 336 GLN . 51483 1 41 337 VAL . 51483 1 42 338 GLU . 51483 1 43 339 VAL . 51483 1 44 340 LYS . 51483 1 45 341 SER . 51483 1 46 342 GLU . 51483 1 47 343 LYS . 51483 1 48 344 LEU . 51483 1 49 345 ASP . 51483 1 50 346 PHE . 51483 1 51 347 LYS . 51483 1 52 348 ASP . 51483 1 53 349 ARG . 51483 1 54 350 VAL . 51483 1 55 351 GLN . 51483 1 56 352 SER . 51483 1 57 353 LYS . 51483 1 58 354 ILE . 51483 1 59 355 GLY . 51483 1 60 356 SER . 51483 1 61 357 LEU . 51483 1 62 358 ASP . 51483 1 63 359 ASN . 51483 1 64 360 ILE . 51483 1 65 361 THR . 51483 1 66 362 HIS . 51483 1 67 363 VAL . 51483 1 68 364 PRO . 51483 1 69 365 GLY . 51483 1 70 366 GLY . 51483 1 71 367 GLY . 51483 1 72 368 ASN . 51483 1 73 369 LYS . 51483 1 74 370 LYS . 51483 1 75 371 ILE . 51483 1 76 372 GLU . 51483 1 77 373 THR . 51483 1 78 374 HIS . 51483 1 79 375 LYS . 51483 1 80 376 LEU . 51483 1 81 377 THR . 51483 1 82 378 PHE . 51483 1 83 379 ARG . 51483 1 84 380 GLU . 51483 1 85 381 ASN . 51483 1 86 382 ALA . 51483 1 87 383 LYS . 51483 1 88 384 ALA . 51483 1 89 385 LYS . 51483 1 90 386 THR . 51483 1 91 387 ASP . 51483 1 92 388 HIS . 51483 1 93 389 GLY . 51483 1 94 390 ALA . 51483 1 95 391 GLU . 51483 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 . ILE 1 1 51483 1 . LYS 2 2 51483 1 . HIS 3 3 51483 1 . VAL 4 4 51483 1 . PRO 5 5 51483 1 . GLY 6 6 51483 1 . GLY 7 7 51483 1 . GLY 8 8 51483 1 . SER 9 9 51483 1 . VAL 10 10 51483 1 . GLN 11 11 51483 1 . ILE 12 12 51483 1 . VAL 13 13 51483 1 . TYR 14 14 51483 1 . LYS 15 15 51483 1 . PRO 16 16 51483 1 . VAL 17 17 51483 1 . ASP 18 18 51483 1 . LEU 19 19 51483 1 . SER 20 20 51483 1 . LYS 21 21 51483 1 . VAL 22 22 51483 1 . THR 23 23 51483 1 . SER 24 24 51483 1 . LYS 25 25 51483 1 . CYS 26 26 51483 1 . GLY 27 27 51483 1 . SER 28 28 51483 1 . LEU 29 29 51483 1 . GLY 30 30 51483 1 . ASN 31 31 51483 1 . ILE 32 32 51483 1 . HIS 33 33 51483 1 . HIS 34 34 51483 1 . LYS 35 35 51483 1 . PRO 36 36 51483 1 . GLY 37 37 51483 1 . GLY 38 38 51483 1 . GLY 39 39 51483 1 . GLN 40 40 51483 1 . VAL 41 41 51483 1 . GLU 42 42 51483 1 . VAL 43 43 51483 1 . LYS 44 44 51483 1 . SER 45 45 51483 1 . GLU 46 46 51483 1 . LYS 47 47 51483 1 . LEU 48 48 51483 1 . ASP 49 49 51483 1 . PHE 50 50 51483 1 . LYS 51 51 51483 1 . ASP 52 52 51483 1 . ARG 53 53 51483 1 . VAL 54 54 51483 1 . GLN 55 55 51483 1 . SER 56 56 51483 1 . LYS 57 57 51483 1 . ILE 58 58 51483 1 . GLY 59 59 51483 1 . SER 60 60 51483 1 . LEU 61 61 51483 1 . ASP 62 62 51483 1 . ASN 63 63 51483 1 . ILE 64 64 51483 1 . THR 65 65 51483 1 . HIS 66 66 51483 1 . VAL 67 67 51483 1 . PRO 68 68 51483 1 . GLY 69 69 51483 1 . GLY 70 70 51483 1 . GLY 71 71 51483 1 . ASN 72 72 51483 1 . LYS 73 73 51483 1 . LYS 74 74 51483 1 . ILE 75 75 51483 1 . GLU 76 76 51483 1 . THR 77 77 51483 1 . HIS 78 78 51483 1 . LYS 79 79 51483 1 . LEU 80 80 51483 1 . THR 81 81 51483 1 . PHE 82 82 51483 1 . ARG 83 83 51483 1 . GLU 84 84 51483 1 . ASN 85 85 51483 1 . ALA 86 86 51483 1 . LYS 87 87 51483 1 . ALA 88 88 51483 1 . LYS 89 89 51483 1 . THR 90 90 51483 1 . ASP 91 91 51483 1 . HIS 92 92 51483 1 . GLY 93 93 51483 1 . ALA 94 94 51483 1 . GLU 95 95 51483 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 51483 _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 . . . . . . . . . . . . 'Fragment 297-391 from the 441-residue tau isoform containing 2 N-terminal inserts and 4 tandem repeats (2N4R).' 51483 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 51483 _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 . . pRK172 . . . 51483 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51483 _Sample.ID 1 _Sample.Name 'tau(297-391) DTT' _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details 'Formed at a concentration of 300 mM in 10mM in phosphate buffer pH 7.4 with 10 mM DTT.' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% H2O' _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 tau(297-391) '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 51483 1 2 H2O 'natural abundance' . . . . . . 100 . . % . . . . 51483 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 51483 1 4 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 51483 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51483 _Sample.ID 2 _Sample.Name 'tau(297-391) no DTT' _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details 'Formed at a concentration of 300 mM in 10mM in phosphate buffer pH 7.4' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% H2O' _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 tau(297-391) '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 51483 2 2 H2O 'natural abundance' . . . . . . 100 . . % . . . . 51483 2 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 51483 2 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 51483 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Washed fibril pellet' _Sample_condition_list.Details ; Samples was centrifuged after fibrillization and the wet pellet was washed with deionized water before packing it into the NMR rotor. ; 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 51483 1 pH 7.0 . pH 51483 1 pressure 1 . atm 51483 1 temperature 273 . K 51483 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51483 _Software.ID 1 _Software.Type . _Software.Name VNMRj _Software.Version 4.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51483 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51483 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 9.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51483 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51483 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51483 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51483 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Agilent DD2 600' _NMR_spectrometer.Details '1.6 mm Agilent triple resonance probe' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51483 _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 13C-13C DREAM' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51483 1 2 '2D 15N-13C NCA' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51483 1 3 '1D 13C RINEPT' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51483 1 4 '1D 13C CP' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51483 1 5 '2D 1H-13C INEPT HETCOR' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51483 1 6 '2D 15N-13C NCO' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51483 1 7 '3D NCOCA' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51483 1 8 '3D NCACB' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51483 1 9 '3D NCACO' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51483 1 10 '3D CANcoCA' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51483 1 11 '2D 13C-13C PARIS' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51483 1 12 '1D 13C CP' yes no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51483 1 13 '1D 13C RINEPT' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51483 1 14 '2D 1H-13C INEPT HETCOR' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51483 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 13C-13C DREAM' dGAEDTT_DREAM_2D_35kHz.fid.zip . 'NMR experiment directory' . 'VNMRJ raw data directory with nmrPipe processing script' 51483 1 2 '2D 15N-13C NCA' dGAEDTT_NCA_2D_35kHz.fid.zip . 'NMR experiment directory' . 'VNMRJ raw data directory with nmrPipe processing script' 51483 1 3 '1D 13C RINEPT' dGAEDTT_INEPT_25kHz.fid.zip . 'NMR experiment directory' . 'VNMRJ raw data directory with nmrPipe processing script' 51483 1 4 '1D 13C CP' dGAEDTT_CP_25kHz.fid.zip . 'NMR experiment directory' . 'VNMRJ raw data directory with nmrPipe processing script' 51483 1 5 '2D 1H-13C INEPT HETCOR' dGAEDTT_INEPT-HETCOR_25kHz.fid.zip . 'NMR experiment directory' . 'VNMRJ raw data directory with nmrPipe processing script' 51483 1 6 '2D 15N-13C NCO' dGAEDTT_NCO_2D_35kHz.fid.zip . 'NMR experiment directory' . 'VNMRJ raw data directory with nmrPipe processing script' 51483 1 7 '3D NCOCA' dGAEDTT_NCOCA_3D_35kHz.fid.zip . 'NMR experiment directory' . 'VNMRJ raw data directory with nmrPipe processing script' 51483 1 8 '3D NCACB' dGAEDTT_NCACB_3D_25kHz.fid.zip . 'NMR experiment directory' . 'VNMRJ raw data directory with nmrPipe processing script' 51483 1 9 '3D NCACO' dGAEDTT_NCACO_3D_35kHz.fid.zip . 'NMR experiment directory' . 'VNMRJ raw data directory with nmrPipe processing script' 51483 1 10 '3D CANcoCA' dGAEDTT_CANcoCA_3D_35kHz.zip . 'NMR experiment directory' . 'VNMRJ raw data directory with nmrPipe processing script' 51483 1 11 '2D 13C-13C PARIS' dGAEDTT_PARIS_2D_25kHz_500ms.fid.zip . 'NMR experiment directory' . 'VNMRJ raw data directory with nmrPipe processing script' 51483 1 12 '1D 13C CP' dGAE-DTT_CP_25kHz.fid.zip . 'NMR experiment directory' . 'VNMRJ raw data directory with nmrPipe processing script' 51483 1 13 '1D 13C RINEPT' dGAE-DTT_INEPT_25kHz.fid.zip . 'NMR experiment directory' . 'VNMRJ raw data directory with nmrPipe processing script' 51483 1 14 '2D 1H-13C INEPT HETCOR' dGAE-DTT_INEPT-HETCOR_25kHz.fid.zip . 'NMR experiment directory' . 'VNMRJ raw data directory with nmrPipe processing script' 51483 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 51483 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'DSS external via Adamantane' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.251449530 . . . . . 51483 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 . . . . . 51483 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 51483 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'tau(297-391) DTT fibrils' _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 13C-13C DREAM' . . . 51483 1 2 '2D 15N-13C NCA' . . . 51483 1 6 '2D 15N-13C NCO' . . . 51483 1 7 '3D NCOCA' . . . 51483 1 8 '3D NCACB' . . . 51483 1 9 '3D NCACO' . . . 51483 1 10 '3D CANcoCA' . . . 51483 1 11 '2D 13C-13C PARIS' . . . 51483 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 . . 51483 1 2 $software_2 . . 51483 1 3 $software_3 . . 51483 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 13 13 VAL C C 13 172.265 0.3 . 1 . . . . . 309 VAL C . 51483 1 2 . 1 . 1 13 13 VAL CA C 13 61.777 0.3 . 1 . . . . . 309 VAL CA . 51483 1 3 . 1 . 1 13 13 VAL CB C 13 33.727 0.3 . 1 . . . . . 309 VAL CB . 51483 1 4 . 1 . 1 13 13 VAL CG1 C 13 21.595 0.3 . 1 . . . . . 309 VAL CG1 . 51483 1 5 . 1 . 1 13 13 VAL CG2 C 13 20.313 0.3 . 1 . . . . . 309 VAL CG2 . 51483 1 6 . 1 . 1 13 13 VAL N N 15 128.425 0.3 . 1 . . . . . 309 VAL N . 51483 1 7 . 1 . 1 14 14 TYR C C 13 174.750 0.3 . 1 . . . . . 310 TYR C . 51483 1 8 . 1 . 1 14 14 TYR CA C 13 57.683 0.3 . 1 . . . . . 310 TYR CA . 51483 1 9 . 1 . 1 14 14 TYR CB C 13 40.630 0.3 . 1 . . . . . 310 TYR CB . 51483 1 10 . 1 . 1 14 14 TYR CG C 13 125.230 0.3 . 1 . . . . . 310 TYR CG . 51483 1 11 . 1 . 1 14 14 TYR CD1 C 13 134.072 0.3 . 1 . . . . . 310 TYR CD1 . 51483 1 12 . 1 . 1 14 14 TYR CD2 C 13 133.200 0.3 . 1 . . . . . 310 TYR CD2 . 51483 1 13 . 1 . 1 14 14 TYR CE2 C 13 118.004 0.3 . 1 . . . . . 310 TYR CE2 . 51483 1 14 . 1 . 1 14 14 TYR N N 15 132.167 0.3 . 1 . . . . . 310 TYR N . 51483 1 15 . 1 . 1 16 16 PRO C C 13 176.344 0.3 . 1 . . . . . 312 PRO C . 51483 1 16 . 1 . 1 16 16 PRO CA C 13 63.664 0.3 . 1 . . . . . 312 PRO CA . 51483 1 17 . 1 . 1 16 16 PRO CB C 13 31.784 0.3 . 1 . . . . . 312 PRO CB . 51483 1 18 . 1 . 1 16 16 PRO CG C 13 27.549 0.3 . 1 . . . . . 312 PRO CG . 51483 1 19 . 1 . 1 16 16 PRO CD C 13 50.536 0.3 . 1 . . . . . 312 PRO CD . 51483 1 20 . 1 . 1 17 17 VAL C C 13 174.596 0.3 . 1 . . . . . 313 VAL C . 51483 1 21 . 1 . 1 17 17 VAL CA C 13 60.604 0.3 . 1 . . . . . 313 VAL CA . 51483 1 22 . 1 . 1 17 17 VAL CB C 13 36.436 0.3 . 1 . . . . . 313 VAL CB . 51483 1 23 . 1 . 1 17 17 VAL CG1 C 13 21.784 0.3 . 1 . . . . . 313 VAL CG1 . 51483 1 24 . 1 . 1 17 17 VAL N N 15 119.687 0.3 . 1 . . . . . 313 VAL N . 51483 1 25 . 1 . 1 18 18 ASP C C 13 173.821 0.3 . 1 . . . . . 314 ASP C . 51483 1 26 . 1 . 1 18 18 ASP CA C 13 53.209 0.3 . 1 . . . . . 314 ASP CA . 51483 1 27 . 1 . 1 18 18 ASP CB C 13 41.296 0.3 . 1 . . . . . 314 ASP CB . 51483 1 28 . 1 . 1 18 18 ASP CG C 13 180.877 0.3 . 1 . . . . . 314 ASP CG . 51483 1 29 . 1 . 1 18 18 ASP N N 15 127.160 0.3 . 1 . . . . . 314 ASP N . 51483 1 30 . 1 . 1 19 19 LEU C C 13 177.122 0.3 . 1 . . . . . 315 LEU C . 51483 1 31 . 1 . 1 19 19 LEU CA C 13 54.280 0.3 . 1 . . . . . 315 LEU CA . 51483 1 32 . 1 . 1 19 19 LEU CB C 13 44.336 0.3 . 1 . . . . . 315 LEU CB . 51483 1 33 . 1 . 1 19 19 LEU CG C 13 28.516 0.3 . 1 . . . . . 315 LEU CG . 51483 1 34 . 1 . 1 19 19 LEU CD2 C 13 26.471 0.3 . 1 . . . . . 315 LEU CD2 . 51483 1 35 . 1 . 1 19 19 LEU N N 15 131.766 0.3 . 1 . . . . . 315 LEU N . 51483 1 36 . 1 . 1 20 20 SER C C 13 173.530 0.3 . 1 . . . . . 316 SER C . 51483 1 37 . 1 . 1 20 20 SER CA C 13 59.930 0.3 . 1 . . . . . 316 SER CA . 51483 1 38 . 1 . 1 20 20 SER CB C 13 65.326 0.3 . 1 . . . . . 316 SER CB . 51483 1 39 . 1 . 1 20 20 SER N N 15 117.869 0.3 . 1 . . . . . 316 SER N . 51483 1 40 . 1 . 1 21 21 LYS C C 13 175.493 0.3 . 1 . . . . . 317 LYS C . 51483 1 41 . 1 . 1 21 21 LYS CA C 13 55.233 0.3 . 1 . . . . . 317 LYS CA . 51483 1 42 . 1 . 1 21 21 LYS CB C 13 35.838 0.3 . 1 . . . . . 317 LYS CB . 51483 1 43 . 1 . 1 21 21 LYS CG C 13 25.890 0.3 . 1 . . . . . 317 LYS CG . 51483 1 44 . 1 . 1 21 21 LYS CD C 13 30.046 0.3 . 1 . . . . . 317 LYS CD . 51483 1 45 . 1 . 1 21 21 LYS CE C 13 42.437 0.3 . 1 . . . . . 317 LYS CE . 51483 1 46 . 1 . 1 21 21 LYS N N 15 121.261 0.3 . 1 . . . . . 317 LYS N . 51483 1 47 . 1 . 1 22 22 VAL C C 13 175.376 0.3 . 1 . . . . . 318 VAL C . 51483 1 48 . 1 . 1 22 22 VAL CA C 13 61.652 0.3 . 1 . . . . . 318 VAL CA . 51483 1 49 . 1 . 1 22 22 VAL CB C 13 35.703 0.3 . 1 . . . . . 318 VAL CB . 51483 1 50 . 1 . 1 22 22 VAL CG1 C 13 21.646 0.3 . 1 . . . . . 318 VAL CG1 . 51483 1 51 . 1 . 1 22 22 VAL CG2 C 13 20.892 0.3 . 1 . . . . . 318 VAL CG2 . 51483 1 52 . 1 . 1 22 22 VAL N N 15 129.105 0.3 . 1 . . . . . 318 VAL N . 51483 1 53 . 1 . 1 23 23 THR C C 13 172.036 0.3 . 1 . . . . . 319 THR C . 51483 1 54 . 1 . 1 23 23 THR CA C 13 60.790 0.3 . 1 . . . . . 319 THR CA . 51483 1 55 . 1 . 1 23 23 THR CB C 13 72.510 0.3 . 1 . . . . . 319 THR CB . 51483 1 56 . 1 . 1 23 23 THR CG2 C 13 21.693 0.3 . 1 . . . . . 319 THR CG2 . 51483 1 57 . 1 . 1 23 23 THR N N 15 122.227 0.3 . 1 . . . . . 319 THR N . 51483 1 58 . 1 . 1 24 24 SER C C 13 174.781 0.3 . 1 . . . . . 320 SER C . 51483 1 59 . 1 . 1 24 24 SER CA C 13 57.152 0.3 . 1 . . . . . 320 SER CA . 51483 1 60 . 1 . 1 24 24 SER CB C 13 66.664 0.3 . 1 . . . . . 320 SER CB . 51483 1 61 . 1 . 1 24 24 SER N N 15 122.058 0.3 . 1 . . . . . 320 SER N . 51483 1 62 . 1 . 1 25 25 LYS C C 13 174.577 0.3 . 1 . . . . . 321 LYS C . 51483 1 63 . 1 . 1 25 25 LYS CA C 13 55.671 0.3 . 1 . . . . . 321 LYS CA . 51483 1 64 . 1 . 1 25 25 LYS CB C 13 36.416 0.3 . 1 . . . . . 321 LYS CB . 51483 1 65 . 1 . 1 25 25 LYS CG C 13 25.850 0.3 . 1 . . . . . 321 LYS CG . 51483 1 66 . 1 . 1 25 25 LYS CD C 13 30.025 0.3 . 1 . . . . . 321 LYS CD . 51483 1 67 . 1 . 1 25 25 LYS CE C 13 42.373 0.3 . 1 . . . . . 321 LYS CE . 51483 1 68 . 1 . 1 25 25 LYS N N 15 125.188 0.3 . 1 . . . . . 321 LYS N . 51483 1 69 . 1 . 1 26 26 CYS C C 13 173.717 0.3 . 1 . . . . . 322 CYS C . 51483 1 70 . 1 . 1 26 26 CYS CA C 13 55.712 0.3 . 1 . . . . . 322 CYS CA . 51483 1 71 . 1 . 1 26 26 CYS CB C 13 30.117 0.3 . 1 . . . . . 322 CYS CB . 51483 1 72 . 1 . 1 26 26 CYS N N 15 123.078 0.3 . 1 . . . . . 322 CYS N . 51483 1 73 . 1 . 1 27 27 GLY C C 13 174.168 0.3 . 1 . . . . . 323 GLY C . 51483 1 74 . 1 . 1 27 27 GLY CA C 13 44.617 0.3 . 1 . . . . . 323 GLY CA . 51483 1 75 . 1 . 1 27 27 GLY N N 15 107.387 0.3 . 1 . . . . . 323 GLY N . 51483 1 76 . 1 . 1 28 28 SER C C 13 174.840 0.3 . 1 . . . . . 324 SER C . 51483 1 77 . 1 . 1 28 28 SER CA C 13 59.317 0.3 . 1 . . . . . 324 SER CA . 51483 1 78 . 1 . 1 28 28 SER CB C 13 63.909 0.3 . 1 . . . . . 324 SER CB . 51483 1 79 . 1 . 1 28 28 SER N N 15 121.332 0.3 . 1 . . . . . 324 SER N . 51483 1 80 . 1 . 1 30 30 GLY C C 13 173.595 0.3 . 1 . . . . . 326 GLY C . 51483 1 81 . 1 . 1 30 30 GLY CA C 13 48.557 0.3 . 1 . . . . . 326 GLY CA . 51483 1 82 . 1 . 1 30 30 GLY N N 15 107.661 0.3 . 1 . . . . . 326 GLY N . 51483 1 83 . 1 . 1 31 31 ASN C C 13 174.441 0.3 . 1 . . . . . 327 ASN C . 51483 1 84 . 1 . 1 31 31 ASN CA C 13 53.335 0.3 . 1 . . . . . 327 ASN CA . 51483 1 85 . 1 . 1 31 31 ASN CB C 13 40.950 0.3 . 1 . . . . . 327 ASN CB . 51483 1 86 . 1 . 1 31 31 ASN CG C 13 176.066 0.3 . 1 . . . . . 327 ASN CG . 51483 1 87 . 1 . 1 31 31 ASN N N 15 118.197 0.3 . 1 . . . . . 327 ASN N . 51483 1 88 . 1 . 1 32 32 ILE C C 13 174.412 0.3 . 1 . . . . . 328 ILE C . 51483 1 89 . 1 . 1 32 32 ILE CA C 13 61.017 0.3 . 1 . . . . . 328 ILE CA . 51483 1 90 . 1 . 1 32 32 ILE CB C 13 42.297 0.3 . 1 . . . . . 328 ILE CB . 51483 1 91 . 1 . 1 32 32 ILE CG1 C 13 28.909 0.3 . 1 . . . . . 328 ILE CG1 . 51483 1 92 . 1 . 1 32 32 ILE CG2 C 13 15.978 0.3 . 1 . . . . . 328 ILE CG2 . 51483 1 93 . 1 . 1 32 32 ILE CD1 C 13 14.125 0.3 . 1 . . . . . 328 ILE CD1 . 51483 1 94 . 1 . 1 32 32 ILE N N 15 118.543 0.3 . 1 . . . . . 328 ILE N . 51483 1 95 . 1 . 1 42 42 GLU C C 13 174.442 0.3 . 1 . . . . . 338 GLU C . 51483 1 96 . 1 . 1 42 42 GLU CA C 13 54.877 0.3 . 1 . . . . . 338 GLU CA . 51483 1 97 . 1 . 1 42 42 GLU CB C 13 33.472 0.3 . 1 . . . . . 338 GLU CB . 51483 1 98 . 1 . 1 42 42 GLU CG C 13 36.699 0.3 . 1 . . . . . 338 GLU CG . 51483 1 99 . 1 . 1 42 42 GLU CD C 13 182.416 0.3 . 1 . . . . . 338 GLU CD . 51483 1 100 . 1 . 1 42 42 GLU N N 15 129.789 0.3 . 1 . . . . . 338 GLU N . 51483 1 101 . 1 . 1 43 43 VAL C C 13 174.908 0.3 . 1 . . . . . 339 VAL C . 51483 1 102 . 1 . 1 43 43 VAL CA C 13 61.454 0.3 . 1 . . . . . 339 VAL CA . 51483 1 103 . 1 . 1 43 43 VAL CB C 13 34.215 0.3 . 1 . . . . . 339 VAL CB . 51483 1 104 . 1 . 1 43 43 VAL N N 15 126.219 0.3 . 1 . . . . . 339 VAL N . 51483 1 105 . 1 . 1 44 44 LYS C C 13 175.579 0.3 . 1 . . . . . 340 LYS C . 51483 1 106 . 1 . 1 44 44 LYS CA C 13 55.284 0.3 . 1 . . . . . 340 LYS CA . 51483 1 107 . 1 . 1 44 44 LYS CB C 13 35.901 0.3 . 1 . . . . . 340 LYS CB . 51483 1 108 . 1 . 1 44 44 LYS N N 15 130.385 0.3 . 1 . . . . . 340 LYS N . 51483 1 109 . 1 . 1 45 45 SER C C 13 172.690 0.3 . 1 . . . . . 341 SER C . 51483 1 110 . 1 . 1 45 45 SER CA C 13 56.861 0.3 . 1 . . . . . 341 SER CA . 51483 1 111 . 1 . 1 45 45 SER CB C 13 65.166 0.3 . 1 . . . . . 341 SER CB . 51483 1 112 . 1 . 1 45 45 SER N N 15 122.864 0.3 . 1 . . . . . 341 SER N . 51483 1 113 . 1 . 1 46 46 GLU C C 13 174.545 0.3 . 1 . . . . . 342 GLU C . 51483 1 114 . 1 . 1 46 46 GLU CA C 13 54.038 0.3 . 1 . . . . . 342 GLU CA . 51483 1 115 . 1 . 1 46 46 GLU CB C 13 34.386 0.3 . 1 . . . . . 342 GLU CB . 51483 1 116 . 1 . 1 46 46 GLU CG C 13 36.578 0.3 . 1 . . . . . 342 GLU CG . 51483 1 117 . 1 . 1 46 46 GLU CD C 13 182.830 0.3 . 1 . . . . . 342 GLU CD . 51483 1 118 . 1 . 1 46 46 GLU N N 15 125.472 0.3 . 1 . . . . . 342 GLU N . 51483 1 119 . 1 . 1 53 53 ARG C C 13 175.573 0.3 . 1 . . . . . 349 ARG C . 51483 1 120 . 1 . 1 53 53 ARG CA C 13 54.462 0.3 . 1 . . . . . 349 ARG CA . 51483 1 121 . 1 . 1 53 53 ARG CB C 13 28.119 0.3 . 1 . . . . . 349 ARG CB . 51483 1 122 . 1 . 1 53 53 ARG CG C 13 29.331 0.3 . 1 . . . . . 349 ARG CG . 51483 1 123 . 1 . 1 53 53 ARG CD C 13 46.006 0.3 . 1 . . . . . 349 ARG CD . 51483 1 124 . 1 . 1 53 53 ARG N N 15 130.909 0.3 . 1 . . . . . 349 ARG N . 51483 1 125 . 1 . 1 54 54 VAL C C 13 174.293 0.3 . 1 . . . . . 350 VAL C . 51483 1 126 . 1 . 1 54 54 VAL CA C 13 61.544 0.3 . 1 . . . . . 350 VAL CA . 51483 1 127 . 1 . 1 54 54 VAL CB C 13 35.657 0.3 . 1 . . . . . 350 VAL CB . 51483 1 128 . 1 . 1 54 54 VAL CG1 C 13 21.612 0.3 . 1 . . . . . 350 VAL CG1 . 51483 1 129 . 1 . 1 54 54 VAL CG2 C 13 20.975 0.3 . 1 . . . . . 350 VAL CG2 . 51483 1 130 . 1 . 1 54 54 VAL N N 15 121.472 0.3 . 1 . . . . . 350 VAL N . 51483 1 131 . 1 . 1 55 55 GLN C C 13 173.999 0.3 . 1 . . . . . 351 GLN C . 51483 1 132 . 1 . 1 55 55 GLN CA C 13 54.525 0.3 . 1 . . . . . 351 GLN CA . 51483 1 133 . 1 . 1 55 55 GLN CB C 13 31.204 0.3 . 1 . . . . . 351 GLN CB . 51483 1 134 . 1 . 1 55 55 GLN CG C 13 34.174 0.3 . 1 . . . . . 351 GLN CG . 51483 1 135 . 1 . 1 55 55 GLN CD C 13 180.169 0.3 . 1 . . . . . 351 GLN CD . 51483 1 136 . 1 . 1 55 55 GLN N N 15 128.068 0.3 . 1 . . . . . 351 GLN N . 51483 1 137 . 1 . 1 56 56 SER C C 13 173.665 0.3 . 1 . . . . . 352 SER C . 51483 1 138 . 1 . 1 56 56 SER CA C 13 55.714 0.3 . 1 . . . . . 352 SER CA . 51483 1 139 . 1 . 1 56 56 SER CB C 13 64.866 0.3 . 1 . . . . . 352 SER CB . 51483 1 140 . 1 . 1 56 56 SER N N 15 116.542 0.3 . 1 . . . . . 352 SER N . 51483 1 141 . 1 . 1 57 57 LYS C C 13 173.989 0.3 . 1 . . . . . 353 LYS C . 51483 1 142 . 1 . 1 57 57 LYS CA C 13 54.875 0.3 . 1 . . . . . 353 LYS CA . 51483 1 143 . 1 . 1 57 57 LYS CB C 13 35.341 0.3 . 1 . . . . . 353 LYS CB . 51483 1 144 . 1 . 1 57 57 LYS CG C 13 25.752 0.3 . 1 . . . . . 353 LYS CG . 51483 1 145 . 1 . 1 57 57 LYS CD C 13 29.943 0.3 . 1 . . . . . 353 LYS CD . 51483 1 146 . 1 . 1 57 57 LYS CE C 13 42.244 0.3 . 1 . . . . . 353 LYS CE . 51483 1 147 . 1 . 1 57 57 LYS N N 15 130.284 0.3 . 1 . . . . . 353 LYS N . 51483 1 148 . 1 . 1 58 58 ILE C C 13 177.061 0.3 . 1 . . . . . 354 ILE C . 51483 1 149 . 1 . 1 58 58 ILE CA C 13 60.227 0.3 . 1 . . . . . 354 ILE CA . 51483 1 150 . 1 . 1 58 58 ILE CB C 13 41.294 0.3 . 1 . . . . . 354 ILE CB . 51483 1 151 . 1 . 1 58 58 ILE CG1 C 13 27.301 0.3 . 1 . . . . . 354 ILE CG1 . 51483 1 152 . 1 . 1 58 58 ILE CG2 C 13 17.624 0.3 . 1 . . . . . 354 ILE CG2 . 51483 1 153 . 1 . 1 58 58 ILE CD1 C 13 13.455 0.3 . 1 . . . . . 354 ILE CD1 . 51483 1 154 . 1 . 1 58 58 ILE N N 15 127.110 0.3 . 1 . . . . . 354 ILE N . 51483 1 155 . 1 . 1 59 59 GLY C C 13 170.244 0.3 . 1 . . . . . 355 GLY C . 51483 1 156 . 1 . 1 59 59 GLY CA C 13 47.619 0.3 . 1 . . . . . 355 GLY CA . 51483 1 157 . 1 . 1 59 59 GLY N N 15 113.257 0.3 . 1 . . . . . 355 GLY N . 51483 1 158 . 1 . 1 60 60 SER C C 13 173.933 0.3 . 1 . . . . . 356 SER C . 51483 1 159 . 1 . 1 60 60 SER CA C 13 56.301 0.3 . 1 . . . . . 356 SER CA . 51483 1 160 . 1 . 1 60 60 SER CB C 13 68.141 0.3 . 1 . . . . . 356 SER CB . 51483 1 161 . 1 . 1 60 60 SER N N 15 106.243 0.3 . 1 . . . . . 356 SER N . 51483 1 162 . 1 . 1 61 61 LEU C C 13 174.390 0.3 . 1 . . . . . 357 LEU C . 51483 1 163 . 1 . 1 61 61 LEU CA C 13 53.837 0.3 . 1 . . . . . 357 LEU CA . 51483 1 164 . 1 . 1 61 61 LEU CB C 13 43.592 0.3 . 1 . . . . . 357 LEU CB . 51483 1 165 . 1 . 1 61 61 LEU CG C 13 29.447 0.3 . 1 . . . . . 357 LEU CG . 51483 1 166 . 1 . 1 61 61 LEU CD1 C 13 26.005 0.3 . 1 . . . . . 357 LEU CD1 . 51483 1 167 . 1 . 1 61 61 LEU CD2 C 13 24.097 0.3 . 1 . . . . . 357 LEU CD2 . 51483 1 168 . 1 . 1 61 61 LEU N N 15 125.925 0.3 . 1 . . . . . 357 LEU N . 51483 1 169 . 1 . 1 62 62 ASP C C 13 174.560 0.3 . 1 . . . . . 358 ASP C . 51483 1 170 . 1 . 1 62 62 ASP CA C 13 52.900 0.3 . 1 . . . . . 358 ASP CA . 51483 1 171 . 1 . 1 62 62 ASP CB C 13 42.726 0.3 . 1 . . . . . 358 ASP CB . 51483 1 172 . 1 . 1 62 62 ASP CG C 13 181.274 0.3 . 1 . . . . . 358 ASP CG . 51483 1 173 . 1 . 1 62 62 ASP N N 15 125.220 0.3 . 1 . . . . . 358 ASP N . 51483 1 174 . 1 . 1 63 63 ASN C C 13 175.450 0.3 . 1 . . . . . 359 ASN C . 51483 1 175 . 1 . 1 63 63 ASN CA C 13 51.668 0.3 . 1 . . . . . 359 ASN CA . 51483 1 176 . 1 . 1 63 63 ASN CB C 13 41.849 0.3 . 1 . . . . . 359 ASN CB . 51483 1 177 . 1 . 1 63 63 ASN CG C 13 175.473 0.3 . 1 . . . . . 359 ASN CG . 51483 1 178 . 1 . 1 63 63 ASN N N 15 122.975 0.3 . 1 . . . . . 359 ASN N . 51483 1 179 . 1 . 1 76 76 GLU C C 13 174.491 0.3 . 1 . . . . . 372 GLU C . 51483 1 180 . 1 . 1 76 76 GLU CA C 13 54.465 0.3 . 1 . . . . . 372 GLU CA . 51483 1 181 . 1 . 1 76 76 GLU CB C 13 34.345 0.3 . 1 . . . . . 372 GLU CB . 51483 1 182 . 1 . 1 76 76 GLU CG C 13 33.651 0.3 . 1 . . . . . 372 GLU CG . 51483 1 183 . 1 . 1 76 76 GLU CD C 13 182.407 0.3 . 1 . . . . . 372 GLU CD . 51483 1 184 . 1 . 1 76 76 GLU N N 15 119.143 0.3 . 1 . . . . . 372 GLU N . 51483 1 185 . 1 . 1 77 77 THR C C 13 171.984 0.3 . 1 . . . . . 373 THR C . 51483 1 186 . 1 . 1 77 77 THR CA C 13 61.130 0.3 . 1 . . . . . 373 THR CA . 51483 1 187 . 1 . 1 77 77 THR CB C 13 71.264 0.3 . 1 . . . . . 373 THR CB . 51483 1 188 . 1 . 1 77 77 THR CG2 C 13 21.579 0.3 . 1 . . . . . 373 THR CG2 . 51483 1 189 . 1 . 1 77 77 THR N N 15 122.914 0.3 . 1 . . . . . 373 THR N . 51483 1 190 . 1 . 1 78 78 HIS C C 13 176.122 0.3 . 1 . . . . . 374 HIS C . 51483 1 191 . 1 . 1 78 78 HIS CA C 13 55.874 0.3 . 1 . . . . . 374 HIS CA . 51483 1 192 . 1 . 1 78 78 HIS CB C 13 36.906 0.3 . 1 . . . . . 374 HIS CB . 51483 1 193 . 1 . 1 78 78 HIS CG C 13 138.294 0.3 . 1 . . . . . 374 HIS CG . 51483 1 194 . 1 . 1 78 78 HIS CD2 C 13 116.684 0.3 . 1 . . . . . 374 HIS CD2 . 51483 1 195 . 1 . 1 78 78 HIS CE1 C 13 136.375 0.3 . 1 . . . . . 374 HIS CE1 . 51483 1 196 . 1 . 1 78 78 HIS N N 15 126.422 0.3 . 1 . . . . . 374 HIS N . 51483 1 stop_ save_