data_53113 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53113 _Entry.Title ; AR Tau-5* C404S covalent dimer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-05-05 _Entry.Accession_date 2025-05-05 _Entry.Last_release_date 2025-05-06 _Entry.Original_release_date 2025-05-06 _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 ; Tau-5* is a fragment of the Androgen Receptor Activation Domain (AR AD). Tau-5* C404S covalent dimer is a chimeric form of Tau-5* C404S formed by a disulfide bond between the side chains of the C-terminal C448 residues of two different Tau-5* C404S molecules. ; _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 Stase Bielskute . . . 0000-0001-8510-6098 53113 2 Jesus Garcia . . . 0000-0003-2961-9790 53113 3 Xavier Salvatella . . . 0000-0002-8371-4185 53113 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53113 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 192 53113 '15N chemical shifts' 96 53113 '1H chemical shifts' 96 53113 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 . . 2026-01-06 . original BMRB . 53113 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53096 'Estrogen Receptor alpha Activation Domain (ERa AD)' 53113 BMRB 53097 'Glucocorticoid receptor Activation Domain (GR AD)' 53113 BMRB 53098 'Mineralocorticoid Receptor Activation Domain (MR AD)' 53113 BMRB 53099 'Mineralocorticoid Receptor Activation Domain (MR AD) 2M urea' 53113 BMRB 53100 'Androgen Receptor Tau-5* noAro' 53113 BMRB 53101 'Androgen Receptor Tau-5* A398P' 53113 BMRB 53102 'Androgen Receptor Tau-5* AAA' 53113 BMRB 53103 'Androgen Receptor Tau-5* G407A' 53113 BMRB 53104 'Androgen Receptor Tau-5* dC448' 53113 BMRB 53105 'Androgen Receptor Tau-5*' 53113 BMRB 53106 'Androgen Receptor Tau-5* C404Y' 53113 BMRB 53108 'Androgen Receptor Nt L26P' 53113 BMRB 53109 'Androgen Receptor allTau-5' 53113 BMRB 53110 'Androgen Receptor allTau-5 4G CtoS' 53113 BMRB 53111 'Androgen Receptor allTau-5 4G CtoS PP' 53113 BMRB 53112 'Progesterone Receptor Activation Domain (PR AD)' 53113 BMRB 53114 'AR Tau-5* C404S C448-IAM' 53113 BMRB 53115 'AR Tau-5* (dC448) C404 - EPI-001 covalent adduct' 53113 BMRB 53116 'AR Tau-5* h2SA' 53113 BMRB 53117 'AR Tau-5* h3A' 53113 BMRB 53118 'AR Tau-5* L436P' 53113 BMRB 53119 'AR Tau-5* PP' 53113 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53113 _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 ; Oligomerization enables the selective targeting of an intrinsically disordered region by a small molecule ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science Advances' _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 Stase Bielskute . . . . 53113 1 2 Borja Mateos . . . . 53113 1 3 Muhammad Awawdy . . . . 53113 1 4 Carla Garcia-Cabau . . . . 53113 1 5 Henri Niskanen . . . . 53113 1 6 Carolina Sanchez-Zarzalejo . . . . 53113 1 7 Lorenzo Bracaglia . . . . 53113 1 8 Roberta Pierattelli . . . . 53113 1 9 Isabella Felli . C. . . 53113 1 10 Marta Frigole-Vivas . . . . 53113 1 11 Jesus Garcia . . . . 53113 1 12 Antoni Riera . . . . 53113 1 13 Denes Hnisz . . . . 53113 1 14 Xavier Salvatella . . . . 53113 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53113 _Assembly.ID 1 _Assembly.Name 'AR Tau-5* C404S covalent dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _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 'Tau-5* C404S monomer 1' 1 $entity_1 . . yes native no no . . . 53113 1 2 'Tau-5* C404S monomer 2' 1 $entity_1 . . yes native no no . . . 53113 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 119 119 SG . 2 . 1 CYS 119 119 SG . . . 448 CYS SG . . . 448 CYS SG 53113 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53113 _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 ; AAGSSGTLELPSTLSLYKSG ALDEAAAYQSRDYYNFPLAL AGPPPPPPPPHPHARIKLEN PLDYGSAWAAAAAQSRYGDL ASLHGAGAAGPGSGSPSAAA SSSWHTLFTAEEGQLYGPC ; _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 119 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 1 330 ALA . 53113 1 2 331 ALA . 53113 1 3 332 GLY . 53113 1 4 333 SER . 53113 1 5 334 SER . 53113 1 6 335 GLY . 53113 1 7 336 THR . 53113 1 8 337 LEU . 53113 1 9 338 GLU . 53113 1 10 339 LEU . 53113 1 11 340 PRO . 53113 1 12 341 SER . 53113 1 13 342 THR . 53113 1 14 343 LEU . 53113 1 15 344 SER . 53113 1 16 345 LEU . 53113 1 17 346 TYR . 53113 1 18 347 LYS . 53113 1 19 348 SER . 53113 1 20 349 GLY . 53113 1 21 350 ALA . 53113 1 22 351 LEU . 53113 1 23 352 ASP . 53113 1 24 353 GLU . 53113 1 25 354 ALA . 53113 1 26 355 ALA . 53113 1 27 356 ALA . 53113 1 28 357 TYR . 53113 1 29 358 GLN . 53113 1 30 359 SER . 53113 1 31 360 ARG . 53113 1 32 361 ASP . 53113 1 33 362 TYR . 53113 1 34 363 TYR . 53113 1 35 364 ASN . 53113 1 36 365 PHE . 53113 1 37 366 PRO . 53113 1 38 367 LEU . 53113 1 39 368 ALA . 53113 1 40 369 LEU . 53113 1 41 370 ALA . 53113 1 42 371 GLY . 53113 1 43 372 PRO . 53113 1 44 373 PRO . 53113 1 45 374 PRO . 53113 1 46 375 PRO . 53113 1 47 376 PRO . 53113 1 48 377 PRO . 53113 1 49 378 PRO . 53113 1 50 379 PRO . 53113 1 51 380 HIS . 53113 1 52 381 PRO . 53113 1 53 382 HIS . 53113 1 54 383 ALA . 53113 1 55 384 ARG . 53113 1 56 385 ILE . 53113 1 57 386 LYS . 53113 1 58 387 LEU . 53113 1 59 388 GLU . 53113 1 60 389 ASN . 53113 1 61 390 PRO . 53113 1 62 391 LEU . 53113 1 63 392 ASP . 53113 1 64 393 TYR . 53113 1 65 394 GLY . 53113 1 66 395 SER . 53113 1 67 396 ALA . 53113 1 68 397 TRP . 53113 1 69 398 ALA . 53113 1 70 399 ALA . 53113 1 71 400 ALA . 53113 1 72 401 ALA . 53113 1 73 402 ALA . 53113 1 74 403 GLN . 53113 1 75 404 SER . 53113 1 76 405 ARG . 53113 1 77 406 TYR . 53113 1 78 407 GLY . 53113 1 79 408 ASP . 53113 1 80 409 LEU . 53113 1 81 410 ALA . 53113 1 82 411 SER . 53113 1 83 412 LEU . 53113 1 84 413 HIS . 53113 1 85 414 GLY . 53113 1 86 415 ALA . 53113 1 87 416 GLY . 53113 1 88 417 ALA . 53113 1 89 418 ALA . 53113 1 90 419 GLY . 53113 1 91 420 PRO . 53113 1 92 421 GLY . 53113 1 93 422 SER . 53113 1 94 423 GLY . 53113 1 95 424 SER . 53113 1 96 425 PRO . 53113 1 97 426 SER . 53113 1 98 427 ALA . 53113 1 99 428 ALA . 53113 1 100 429 ALA . 53113 1 101 430 SER . 53113 1 102 431 SER . 53113 1 103 432 SER . 53113 1 104 433 TRP . 53113 1 105 434 HIS . 53113 1 106 435 THR . 53113 1 107 436 LEU . 53113 1 108 437 PHE . 53113 1 109 438 THR . 53113 1 110 439 ALA . 53113 1 111 440 GLU . 53113 1 112 441 GLU . 53113 1 113 442 GLY . 53113 1 114 443 GLN . 53113 1 115 444 LEU . 53113 1 116 445 TYR . 53113 1 117 446 GLY . 53113 1 118 447 PRO . 53113 1 119 448 CYS . 53113 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 . ALA 1 1 53113 1 . ALA 2 2 53113 1 . GLY 3 3 53113 1 . SER 4 4 53113 1 . SER 5 5 53113 1 . GLY 6 6 53113 1 . THR 7 7 53113 1 . LEU 8 8 53113 1 . GLU 9 9 53113 1 . LEU 10 10 53113 1 . PRO 11 11 53113 1 . SER 12 12 53113 1 . THR 13 13 53113 1 . LEU 14 14 53113 1 . SER 15 15 53113 1 . LEU 16 16 53113 1 . TYR 17 17 53113 1 . LYS 18 18 53113 1 . SER 19 19 53113 1 . GLY 20 20 53113 1 . ALA 21 21 53113 1 . LEU 22 22 53113 1 . ASP 23 23 53113 1 . GLU 24 24 53113 1 . ALA 25 25 53113 1 . ALA 26 26 53113 1 . ALA 27 27 53113 1 . TYR 28 28 53113 1 . GLN 29 29 53113 1 . SER 30 30 53113 1 . ARG 31 31 53113 1 . ASP 32 32 53113 1 . TYR 33 33 53113 1 . TYR 34 34 53113 1 . ASN 35 35 53113 1 . PHE 36 36 53113 1 . PRO 37 37 53113 1 . LEU 38 38 53113 1 . ALA 39 39 53113 1 . LEU 40 40 53113 1 . ALA 41 41 53113 1 . GLY 42 42 53113 1 . PRO 43 43 53113 1 . PRO 44 44 53113 1 . PRO 45 45 53113 1 . PRO 46 46 53113 1 . PRO 47 47 53113 1 . PRO 48 48 53113 1 . PRO 49 49 53113 1 . PRO 50 50 53113 1 . HIS 51 51 53113 1 . PRO 52 52 53113 1 . HIS 53 53 53113 1 . ALA 54 54 53113 1 . ARG 55 55 53113 1 . ILE 56 56 53113 1 . LYS 57 57 53113 1 . LEU 58 58 53113 1 . GLU 59 59 53113 1 . ASN 60 60 53113 1 . PRO 61 61 53113 1 . LEU 62 62 53113 1 . ASP 63 63 53113 1 . TYR 64 64 53113 1 . GLY 65 65 53113 1 . SER 66 66 53113 1 . ALA 67 67 53113 1 . TRP 68 68 53113 1 . ALA 69 69 53113 1 . ALA 70 70 53113 1 . ALA 71 71 53113 1 . ALA 72 72 53113 1 . ALA 73 73 53113 1 . GLN 74 74 53113 1 . SER 75 75 53113 1 . ARG 76 76 53113 1 . TYR 77 77 53113 1 . GLY 78 78 53113 1 . ASP 79 79 53113 1 . LEU 80 80 53113 1 . ALA 81 81 53113 1 . SER 82 82 53113 1 . LEU 83 83 53113 1 . HIS 84 84 53113 1 . GLY 85 85 53113 1 . ALA 86 86 53113 1 . GLY 87 87 53113 1 . ALA 88 88 53113 1 . ALA 89 89 53113 1 . GLY 90 90 53113 1 . PRO 91 91 53113 1 . GLY 92 92 53113 1 . SER 93 93 53113 1 . GLY 94 94 53113 1 . SER 95 95 53113 1 . PRO 96 96 53113 1 . SER 97 97 53113 1 . ALA 98 98 53113 1 . ALA 99 99 53113 1 . ALA 100 100 53113 1 . SER 101 101 53113 1 . SER 102 102 53113 1 . SER 103 103 53113 1 . TRP 104 104 53113 1 . HIS 105 105 53113 1 . THR 106 106 53113 1 . LEU 107 107 53113 1 . PHE 108 108 53113 1 . THR 109 109 53113 1 . ALA 110 110 53113 1 . GLU 111 111 53113 1 . GLU 112 112 53113 1 . GLY 113 113 53113 1 . GLN 114 114 53113 1 . LEU 115 115 53113 1 . TYR 116 116 53113 1 . GLY 117 117 53113 1 . PRO 118 118 53113 1 . CYS 119 119 53113 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 53113 _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 . . . . . . . . . . . . . 53113 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 53113 _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 . . pDEST17 . . . 53113 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53113 _Sample.ID 1 _Sample.Name 'Tau-5* C404S dimer' _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 'Tau-5* C404S dimer' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 12.5 . . uM . . . . 53113 1 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 53113 1 3 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 53113 1 4 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 53113 1 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 53113 1 6 DMSO '[U-100% 2H]' . . . . . . 0.5 . . % . . . . 53113 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 53113 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'assignment conditions 3' _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' 100 . mM 53113 1 pH 7.4 . pH 53113 1 pressure 1 . atm 53113 1 temperature 278 . K 53113 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53113 _Software.ID 1 _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' . 53113 1 'data analysis' . 53113 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53113 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53113 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53113 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53113 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 53113 _Software.ID 4 _Software.Type . _Software.Name qMDD _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53113 4 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 53113 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53113 _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 . . . . . . . . . . . . . . . . . 53113 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53113 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53113 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 53113 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Tau-5* C404S dimer' _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 internal indirect . . . . . . 53113 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 53113 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 53113 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 53113 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Tau-5* C404S dimer' _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' . . . 53113 1 2 '3D HNCO' . . . 53113 1 3 '3D HNCA' . . . 53113 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 . . 53113 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 1 1 ALA H H 1 8.691 0.001 . 1 . . . . . 330 ALA H . 53113 1 2 . 1 . 1 1 1 ALA C C 13 177.757 0.000 . 1 . . . . . 330 ALA C . 53113 1 3 . 1 . 1 1 1 ALA CA C 13 52.361 0.000 . 1 . . . . . 330 ALA CA . 53113 1 4 . 1 . 1 1 1 ALA N N 15 125.215 0.000 . 1 . . . . . 330 ALA N . 53113 1 5 . 1 . 1 2 2 ALA H H 1 8.584 0.000 . 1 . . . . . 331 ALA H . 53113 1 6 . 1 . 1 2 2 ALA C C 13 178.492 0.000 . 1 . . . . . 331 ALA C . 53113 1 7 . 1 . 1 2 2 ALA CA C 13 52.689 0.000 . 1 . . . . . 331 ALA CA . 53113 1 8 . 1 . 1 2 2 ALA N N 15 124.298 0.005 . 1 . . . . . 331 ALA N . 53113 1 9 . 1 . 1 3 3 GLY H H 1 8.568 0.001 . 1 . . . . . 332 GLY H . 53113 1 10 . 1 . 1 3 3 GLY C C 13 174.409 0.000 . 1 . . . . . 332 GLY C . 53113 1 11 . 1 . 1 3 3 GLY CA C 13 45.204 0.000 . 1 . . . . . 332 GLY CA . 53113 1 12 . 1 . 1 3 3 GLY N N 15 108.934 0.002 . 1 . . . . . 332 GLY N . 53113 1 13 . 1 . 1 4 4 SER H H 1 8.352 0.002 . 1 . . . . . 333 SER H . 53113 1 14 . 1 . 1 4 4 SER CA C 13 58.425 0.000 . 1 . . . . . 333 SER CA . 53113 1 15 . 1 . 1 4 4 SER N N 15 115.723 0.004 . 1 . . . . . 333 SER N . 53113 1 16 . 1 . 1 5 5 SER H H 1 8.636 0.005 . 1 . . . . . 334 SER H . 53113 1 17 . 1 . 1 5 5 SER C C 13 175.110 0.000 . 1 . . . . . 334 SER C . 53113 1 18 . 1 . 1 5 5 SER CA C 13 58.742 0.000 . 1 . . . . . 334 SER CA . 53113 1 19 . 1 . 1 5 5 SER N N 15 118.020 0.003 . 1 . . . . . 334 SER N . 53113 1 20 . 1 . 1 6 6 GLY H H 1 8.550 0.001 . 1 . . . . . 335 GLY H . 53113 1 21 . 1 . 1 6 6 GLY C C 13 174.237 0.000 . 1 . . . . . 335 GLY C . 53113 1 22 . 1 . 1 6 6 GLY CA C 13 45.315 0.000 . 1 . . . . . 335 GLY CA . 53113 1 23 . 1 . 1 6 6 GLY N N 15 111.013 0.006 . 1 . . . . . 335 GLY N . 53113 1 24 . 1 . 1 7 7 THR H H 1 8.168 0.001 . 1 . . . . . 336 THR H . 53113 1 25 . 1 . 1 7 7 THR C C 13 174.439 0.000 . 1 . . . . . 336 THR C . 53113 1 26 . 1 . 1 7 7 THR CA C 13 61.851 0.000 . 1 . . . . . 336 THR CA . 53113 1 27 . 1 . 1 7 7 THR N N 15 114.391 0.004 . 1 . . . . . 336 THR N . 53113 1 28 . 1 . 1 8 8 LEU H H 1 8.430 0.001 . 1 . . . . . 337 LEU H . 53113 1 29 . 1 . 1 8 8 LEU C C 13 177.093 0.000 . 1 . . . . . 337 LEU C . 53113 1 30 . 1 . 1 8 8 LEU CA C 13 55.157 0.000 . 1 . . . . . 337 LEU CA . 53113 1 31 . 1 . 1 8 8 LEU N N 15 125.085 0.003 . 1 . . . . . 337 LEU N . 53113 1 32 . 1 . 1 9 9 GLU H H 1 8.473 0.001 . 1 . . . . . 338 GLU H . 53113 1 33 . 1 . 1 9 9 GLU C C 13 176.044 0.000 . 1 . . . . . 338 GLU C . 53113 1 34 . 1 . 1 9 9 GLU CA C 13 56.122 0.000 . 1 . . . . . 338 GLU CA . 53113 1 35 . 1 . 1 9 9 GLU N N 15 122.663 0.005 . 1 . . . . . 338 GLU N . 53113 1 36 . 1 . 1 10 10 LEU H H 1 8.495 0.001 . 1 . . . . . 339 LEU H . 53113 1 37 . 1 . 1 10 10 LEU CA C 13 53.000 0.000 . 1 . . . . . 339 LEU CA . 53113 1 38 . 1 . 1 10 10 LEU N N 15 125.470 0.007 . 1 . . . . . 339 LEU N . 53113 1 39 . 1 . 1 11 11 PRO C C 13 177.101 0.000 . 1 . . . . . 340 PRO C . 53113 1 40 . 1 . 1 11 11 PRO CA C 13 63.173 0.000 . 1 . . . . . 340 PRO CA . 53113 1 41 . 1 . 1 12 12 SER H H 1 8.582 0.001 . 1 . . . . . 341 SER H . 53113 1 42 . 1 . 1 12 12 SER C C 13 175.383 0.000 . 1 . . . . . 341 SER C . 53113 1 43 . 1 . 1 12 12 SER CA C 13 58.398 0.000 . 1 . . . . . 341 SER CA . 53113 1 44 . 1 . 1 12 12 SER N N 15 116.125 0.003 . 1 . . . . . 341 SER N . 53113 1 45 . 1 . 1 13 13 THR H H 1 8.330 0.001 . 1 . . . . . 342 THR H . 53113 1 46 . 1 . 1 13 13 THR C C 13 174.816 0.000 . 1 . . . . . 342 THR C . 53113 1 47 . 1 . 1 13 13 THR CA C 13 62.433 0.000 . 1 . . . . . 342 THR CA . 53113 1 48 . 1 . 1 13 13 THR N N 15 116.486 0.006 . 1 . . . . . 342 THR N . 53113 1 49 . 1 . 1 14 14 LEU H H 1 8.225 0.001 . 1 . . . . . 343 LEU H . 53113 1 50 . 1 . 1 14 14 LEU C C 13 177.621 0.000 . 1 . . . . . 343 LEU C . 53113 1 51 . 1 . 1 14 14 LEU CA C 13 55.610 0.000 . 1 . . . . . 343 LEU CA . 53113 1 52 . 1 . 1 14 14 LEU N N 15 123.944 0.007 . 1 . . . . . 343 LEU N . 53113 1 53 . 1 . 1 15 15 SER H H 1 8.353 0.000 . 1 . . . . . 344 SER H . 53113 1 54 . 1 . 1 15 15 SER C C 13 174.689 0.000 . 1 . . . . . 344 SER C . 53113 1 55 . 1 . 1 15 15 SER CA C 13 58.588 0.000 . 1 . . . . . 344 SER CA . 53113 1 56 . 1 . 1 15 15 SER N N 15 116.673 0.005 . 1 . . . . . 344 SER N . 53113 1 57 . 1 . 1 16 16 LEU H H 1 8.245 0.001 . 1 . . . . . 345 LEU H . 53113 1 58 . 1 . 1 16 16 LEU C C 13 177.212 0.000 . 1 . . . . . 345 LEU C . 53113 1 59 . 1 . 1 16 16 LEU CA C 13 55.474 0.000 . 1 . . . . . 345 LEU CA . 53113 1 60 . 1 . 1 16 16 LEU N N 15 124.086 0.009 . 1 . . . . . 345 LEU N . 53113 1 61 . 1 . 1 17 17 TYR H H 1 8.179 0.000 . 1 . . . . . 346 TYR H . 53113 1 62 . 1 . 1 17 17 TYR C C 13 175.779 0.000 . 1 . . . . . 346 TYR C . 53113 1 63 . 1 . 1 17 17 TYR CA C 13 58.078 0.000 . 1 . . . . . 346 TYR CA . 53113 1 64 . 1 . 1 17 17 TYR N N 15 120.547 0.010 . 1 . . . . . 346 TYR N . 53113 1 65 . 1 . 1 18 18 LYS H H 1 8.239 0.000 . 1 . . . . . 347 LYS H . 53113 1 66 . 1 . 1 18 18 LYS C C 13 176.174 0.000 . 1 . . . . . 347 LYS C . 53113 1 67 . 1 . 1 18 18 LYS CA C 13 56.068 0.000 . 1 . . . . . 347 LYS CA . 53113 1 68 . 1 . 1 18 18 LYS N N 15 124.050 0.001 . 1 . . . . . 347 LYS N . 53113 1 69 . 1 . 1 19 19 SER H H 1 8.450 0.001 . 1 . . . . . 348 SER H . 53113 1 70 . 1 . 1 19 19 SER C C 13 175.228 0.000 . 1 . . . . . 348 SER C . 53113 1 71 . 1 . 1 19 19 SER CA C 13 58.660 0.000 . 1 . . . . . 348 SER CA . 53113 1 72 . 1 . 1 19 19 SER N N 15 117.474 0.006 . 1 . . . . . 348 SER N . 53113 1 73 . 1 . 1 20 20 GLY H H 1 8.572 0.000 . 1 . . . . . 349 GLY H . 53113 1 74 . 1 . 1 20 20 GLY C C 13 173.985 0.000 . 1 . . . . . 349 GLY C . 53113 1 75 . 1 . 1 20 20 GLY CA C 13 45.287 0.000 . 1 . . . . . 349 GLY CA . 53113 1 76 . 1 . 1 20 20 GLY N N 15 111.485 0.002 . 1 . . . . . 349 GLY N . 53113 1 77 . 1 . 1 21 21 ALA H H 1 8.207 0.000 . 1 . . . . . 350 ALA H . 53113 1 78 . 1 . 1 21 21 ALA C C 13 178.092 0.000 . 1 . . . . . 350 ALA C . 53113 1 79 . 1 . 1 21 21 ALA CA C 13 52.717 0.000 . 1 . . . . . 350 ALA CA . 53113 1 80 . 1 . 1 21 21 ALA N N 15 123.739 0.020 . 1 . . . . . 350 ALA N . 53113 1 81 . 1 . 1 22 22 LEU H H 1 8.394 0.001 . 1 . . . . . 351 LEU H . 53113 1 82 . 1 . 1 22 22 LEU C C 13 177.415 0.000 . 1 . . . . . 351 LEU C . 53113 1 83 . 1 . 1 22 22 LEU CA C 13 55.417 0.000 . 1 . . . . . 351 LEU CA . 53113 1 84 . 1 . 1 22 22 LEU N N 15 121.165 0.004 . 1 . . . . . 351 LEU N . 53113 1 85 . 1 . 1 23 23 ASP H H 1 8.318 0.000 . 1 . . . . . 352 ASP H . 53113 1 86 . 1 . 1 23 23 ASP C C 13 176.695 0.000 . 1 . . . . . 352 ASP C . 53113 1 87 . 1 . 1 23 23 ASP CA C 13 54.289 0.000 . 1 . . . . . 352 ASP CA . 53113 1 88 . 1 . 1 23 23 ASP N N 15 121.089 0.009 . 1 . . . . . 352 ASP N . 53113 1 89 . 1 . 1 24 24 GLU H H 1 8.460 0.001 . 1 . . . . . 353 GLU H . 53113 1 90 . 1 . 1 24 24 GLU C C 13 176.979 0.000 . 1 . . . . . 353 GLU C . 53113 1 91 . 1 . 1 24 24 GLU CA C 13 57.535 0.000 . 1 . . . . . 353 GLU CA . 53113 1 92 . 1 . 1 24 24 GLU N N 15 122.288 0.005 . 1 . . . . . 353 GLU N . 53113 1 93 . 1 . 1 25 25 ALA H H 1 8.330 0.000 . 1 . . . . . 354 ALA H . 53113 1 94 . 1 . 1 25 25 ALA C C 13 178.406 0.000 . 1 . . . . . 354 ALA C . 53113 1 95 . 1 . 1 25 25 ALA CA C 13 53.260 0.000 . 1 . . . . . 354 ALA CA . 53113 1 96 . 1 . 1 25 25 ALA N N 15 123.650 0.001 . 1 . . . . . 354 ALA N . 53113 1 97 . 1 . 1 26 26 ALA H H 1 8.093 0.000 . 1 . . . . . 355 ALA H . 53113 1 98 . 1 . 1 26 26 ALA C C 13 178.259 0.000 . 1 . . . . . 355 ALA C . 53113 1 99 . 1 . 1 26 26 ALA CA C 13 53.088 0.000 . 1 . . . . . 355 ALA CA . 53113 1 100 . 1 . 1 26 26 ALA N N 15 122.194 0.008 . 1 . . . . . 355 ALA N . 53113 1 101 . 1 . 1 27 27 ALA H H 1 8.131 0.000 . 1 . . . . . 356 ALA H . 53113 1 102 . 1 . 1 27 27 ALA C C 13 178.088 0.000 . 1 . . . . . 356 ALA C . 53113 1 103 . 1 . 1 27 27 ALA CA C 13 53.045 0.000 . 1 . . . . . 356 ALA CA . 53113 1 104 . 1 . 1 27 27 ALA N N 15 122.188 0.004 . 1 . . . . . 356 ALA N . 53113 1 105 . 1 . 1 28 28 TYR H H 1 8.051 0.001 . 1 . . . . . 357 TYR H . 53113 1 106 . 1 . 1 28 28 TYR C C 13 176.112 0.000 . 1 . . . . . 357 TYR C . 53113 1 107 . 1 . 1 28 28 TYR CA C 13 58.460 0.000 . 1 . . . . . 357 TYR CA . 53113 1 108 . 1 . 1 28 28 TYR N N 15 118.801 0.005 . 1 . . . . . 357 TYR N . 53113 1 109 . 1 . 1 29 29 GLN H H 1 8.105 0.000 . 1 . . . . . 358 GLN H . 53113 1 110 . 1 . 1 29 29 GLN C C 13 175.765 0.000 . 1 . . . . . 358 GLN C . 53113 1 111 . 1 . 1 29 29 GLN CA C 13 55.800 0.000 . 1 . . . . . 358 GLN CA . 53113 1 112 . 1 . 1 29 29 GLN N N 15 121.445 0.002 . 1 . . . . . 358 GLN N . 53113 1 113 . 1 . 1 30 30 SER H H 1 8.304 0.001 . 1 . . . . . 359 SER H . 53113 1 114 . 1 . 1 30 30 SER C C 13 174.855 0.000 . 1 . . . . . 359 SER C . 53113 1 115 . 1 . 1 30 30 SER CA C 13 58.662 0.000 . 1 . . . . . 359 SER CA . 53113 1 116 . 1 . 1 30 30 SER N N 15 116.690 0.004 . 1 . . . . . 359 SER N . 53113 1 117 . 1 . 1 31 31 ARG H H 1 8.359 0.001 . 1 . . . . . 360 ARG H . 53113 1 118 . 1 . 1 31 31 ARG C C 13 175.941 0.000 . 1 . . . . . 360 ARG C . 53113 1 119 . 1 . 1 31 31 ARG CA C 13 56.513 0.000 . 1 . . . . . 360 ARG CA . 53113 1 120 . 1 . 1 31 31 ARG N N 15 122.752 0.009 . 1 . . . . . 360 ARG N . 53113 1 121 . 1 . 1 32 32 ASP H H 1 8.336 0.001 . 1 . . . . . 361 ASP H . 53113 1 122 . 1 . 1 32 32 ASP C C 13 176.108 0.000 . 1 . . . . . 361 ASP C . 53113 1 123 . 1 . 1 32 32 ASP CA C 13 54.339 0.000 . 1 . . . . . 361 ASP CA . 53113 1 124 . 1 . 1 32 32 ASP N N 15 120.609 0.006 . 1 . . . . . 361 ASP N . 53113 1 125 . 1 . 1 33 33 TYR H H 1 8.013 0.001 . 1 . . . . . 362 TYR H . 53113 1 126 . 1 . 1 33 33 TYR C C 13 175.646 0.000 . 1 . . . . . 362 TYR C . 53113 1 127 . 1 . 1 33 33 TYR CA C 13 58.765 0.000 . 1 . . . . . 362 TYR CA . 53113 1 128 . 1 . 1 33 33 TYR N N 15 120.306 0.003 . 1 . . . . . 362 TYR N . 53113 1 129 . 1 . 1 34 34 TYR H H 1 8.009 0.001 . 1 . . . . . 363 TYR H . 53113 1 130 . 1 . 1 34 34 TYR C C 13 175.329 0.000 . 1 . . . . . 363 TYR C . 53113 1 131 . 1 . 1 34 34 TYR CA C 13 58.451 0.000 . 1 . . . . . 363 TYR CA . 53113 1 132 . 1 . 1 34 34 TYR N N 15 119.929 0.017 . 1 . . . . . 363 TYR N . 53113 1 133 . 1 . 1 35 35 ASN H H 1 8.022 0.002 . 1 . . . . . 364 ASN H . 53113 1 134 . 1 . 1 35 35 ASN C C 13 174.148 0.000 . 1 . . . . . 364 ASN C . 53113 1 135 . 1 . 1 35 35 ASN CA C 13 53.033 0.000 . 1 . . . . . 364 ASN CA . 53113 1 136 . 1 . 1 35 35 ASN N N 15 119.325 0.004 . 1 . . . . . 364 ASN N . 53113 1 137 . 1 . 1 36 36 PHE H H 1 8.052 0.001 . 1 . . . . . 365 PHE H . 53113 1 138 . 1 . 1 36 36 PHE CA C 13 55.945 0.000 . 1 . . . . . 365 PHE CA . 53113 1 139 . 1 . 1 36 36 PHE N N 15 121.297 0.003 . 1 . . . . . 365 PHE N . 53113 1 140 . 1 . 1 37 37 PRO C C 13 176.976 0.000 . 1 . . . . . 366 PRO C . 53113 1 141 . 1 . 1 37 37 PRO CA C 13 63.308 0.000 . 1 . . . . . 366 PRO CA . 53113 1 142 . 1 . 1 38 38 LEU H H 1 8.351 0.002 . 1 . . . . . 367 LEU H . 53113 1 143 . 1 . 1 38 38 LEU C C 13 177.377 0.000 . 1 . . . . . 367 LEU C . 53113 1 144 . 1 . 1 38 38 LEU CA C 13 55.229 0.000 . 1 . . . . . 367 LEU CA . 53113 1 145 . 1 . 1 38 38 LEU N N 15 122.294 0.014 . 1 . . . . . 367 LEU N . 53113 1 146 . 1 . 1 39 39 ALA H H 1 8.361 0.001 . 1 . . . . . 368 ALA H . 53113 1 147 . 1 . 1 39 39 ALA C C 13 177.631 0.000 . 1 . . . . . 368 ALA C . 53113 1 148 . 1 . 1 39 39 ALA CA C 13 52.361 0.000 . 1 . . . . . 368 ALA CA . 53113 1 149 . 1 . 1 39 39 ALA N N 15 124.871 0.006 . 1 . . . . . 368 ALA N . 53113 1 150 . 1 . 1 40 40 LEU H H 1 8.261 0.002 . 1 . . . . . 369 LEU H . 53113 1 151 . 1 . 1 40 40 LEU C C 13 177.139 0.000 . 1 . . . . . 369 LEU C . 53113 1 152 . 1 . 1 40 40 LEU CA C 13 54.929 0.000 . 1 . . . . . 369 LEU CA . 53113 1 153 . 1 . 1 40 40 LEU N N 15 121.595 0.006 . 1 . . . . . 369 LEU N . 53113 1 154 . 1 . 1 41 41 ALA H H 1 8.362 0.001 . 1 . . . . . 370 ALA H . 53113 1 155 . 1 . 1 41 41 ALA C C 13 177.728 0.000 . 1 . . . . . 370 ALA C . 53113 1 156 . 1 . 1 41 41 ALA CA C 13 52.356 0.000 . 1 . . . . . 370 ALA CA . 53113 1 157 . 1 . 1 41 41 ALA N N 15 124.983 0.012 . 1 . . . . . 370 ALA N . 53113 1 158 . 1 . 1 42 42 GLY H H 1 8.209 0.001 . 1 . . . . . 371 GLY H . 53113 1 159 . 1 . 1 42 42 GLY CA C 13 44.358 0.000 . 1 . . . . . 371 GLY CA . 53113 1 160 . 1 . 1 42 42 GLY N N 15 108.525 0.006 . 1 . . . . . 371 GLY N . 53113 1 161 . 1 . 1 50 50 PRO C C 13 176.328 0.000 . 1 . . . . . 379 PRO C . 53113 1 162 . 1 . 1 51 51 HIS H H 1 8.424 0.001 . 1 . . . . . 380 HIS H . 53113 1 163 . 1 . 1 51 51 HIS CA C 13 54.491 0.000 . 1 . . . . . 380 HIS CA . 53113 1 164 . 1 . 1 51 51 HIS N N 15 121.347 0.003 . 1 . . . . . 380 HIS N . 53113 1 165 . 1 . 1 53 53 HIS H H 1 8.873 0.016 . 1 . . . . . 382 HIS H . 53113 1 166 . 1 . 1 53 53 HIS C C 13 175.371 0.000 . 1 . . . . . 382 HIS C . 53113 1 167 . 1 . 1 53 53 HIS CA C 13 55.922 0.000 . 1 . . . . . 382 HIS CA . 53113 1 168 . 1 . 1 53 53 HIS N N 15 119.759 0.020 . 1 . . . . . 382 HIS N . 53113 1 169 . 1 . 1 54 54 ALA H H 1 8.278 0.003 . 1 . . . . . 383 ALA H . 53113 1 170 . 1 . 1 54 54 ALA C C 13 177.595 0.000 . 1 . . . . . 383 ALA C . 53113 1 171 . 1 . 1 54 54 ALA CA C 13 52.631 0.000 . 1 . . . . . 383 ALA CA . 53113 1 172 . 1 . 1 54 54 ALA N N 15 124.841 0.013 . 1 . . . . . 383 ALA N . 53113 1 173 . 1 . 1 55 55 ARG H H 1 8.507 0.001 . 1 . . . . . 384 ARG H . 53113 1 174 . 1 . 1 55 55 ARG C C 13 176.318 0.000 . 1 . . . . . 384 ARG C . 53113 1 175 . 1 . 1 55 55 ARG CA C 13 56.262 0.000 . 1 . . . . . 384 ARG CA . 53113 1 176 . 1 . 1 55 55 ARG N N 15 120.771 0.014 . 1 . . . . . 384 ARG N . 53113 1 177 . 1 . 1 56 56 ILE H H 1 8.263 0.003 . 1 . . . . . 385 ILE H . 53113 1 178 . 1 . 1 56 56 ILE C C 13 175.901 0.000 . 1 . . . . . 385 ILE C . 53113 1 179 . 1 . 1 56 56 ILE CA C 13 61.017 0.000 . 1 . . . . . 385 ILE CA . 53113 1 180 . 1 . 1 56 56 ILE N N 15 122.575 0.021 . 1 . . . . . 385 ILE N . 53113 1 181 . 1 . 1 57 57 LYS H H 1 8.490 0.001 . 1 . . . . . 386 LYS H . 53113 1 182 . 1 . 1 57 57 LYS C C 13 176.051 0.000 . 1 . . . . . 386 LYS C . 53113 1 183 . 1 . 1 57 57 LYS CA C 13 56.308 0.000 . 1 . . . . . 386 LYS CA . 53113 1 184 . 1 . 1 57 57 LYS N N 15 126.222 0.022 . 1 . . . . . 386 LYS N . 53113 1 185 . 1 . 1 58 58 LEU H H 1 8.416 0.001 . 1 . . . . . 387 LEU H . 53113 1 186 . 1 . 1 58 58 LEU C C 13 177.155 0.000 . 1 . . . . . 387 LEU C . 53113 1 187 . 1 . 1 58 58 LEU CA C 13 55.187 0.000 . 1 . . . . . 387 LEU CA . 53113 1 188 . 1 . 1 58 58 LEU N N 15 125.091 0.001 . 1 . . . . . 387 LEU N . 53113 1 189 . 1 . 1 59 59 GLU H H 1 8.556 0.002 . 1 . . . . . 388 GLU H . 53113 1 190 . 1 . 1 59 59 GLU C C 13 175.824 0.000 . 1 . . . . . 388 GLU C . 53113 1 191 . 1 . 1 59 59 GLU CA C 13 56.535 0.000 . 1 . . . . . 388 GLU CA . 53113 1 192 . 1 . 1 59 59 GLU N N 15 122.057 0.006 . 1 . . . . . 388 GLU N . 53113 1 193 . 1 . 1 60 60 ASN H H 1 8.601 0.002 . 1 . . . . . 389 ASN H . 53113 1 194 . 1 . 1 60 60 ASN CA C 13 50.824 0.000 . 1 . . . . . 389 ASN CA . 53113 1 195 . 1 . 1 60 60 ASN N N 15 120.287 0.004 . 1 . . . . . 389 ASN N . 53113 1 196 . 1 . 1 61 61 PRO C C 13 177.264 0.000 . 1 . . . . . 390 PRO C . 53113 1 197 . 1 . 1 62 62 LEU H H 1 8.214 0.003 . 1 . . . . . 391 LEU H . 53113 1 198 . 1 . 1 62 62 LEU C C 13 177.274 0.000 . 1 . . . . . 391 LEU C . 53113 1 199 . 1 . 1 62 62 LEU CA C 13 55.422 0.000 . 1 . . . . . 391 LEU CA . 53113 1 200 . 1 . 1 62 62 LEU N N 15 119.815 0.007 . 1 . . . . . 391 LEU N . 53113 1 201 . 1 . 1 63 63 ASP H H 1 8.025 0.002 . 1 . . . . . 392 ASP H . 53113 1 202 . 1 . 1 63 63 ASP C C 13 176.212 0.000 . 1 . . . . . 392 ASP C . 53113 1 203 . 1 . 1 63 63 ASP CA C 13 54.004 0.000 . 1 . . . . . 392 ASP CA . 53113 1 204 . 1 . 1 63 63 ASP N N 15 119.874 0.004 . 1 . . . . . 392 ASP N . 53113 1 205 . 1 . 1 64 64 TYR H H 1 8.088 0.002 . 1 . . . . . 393 TYR H . 53113 1 206 . 1 . 1 64 64 TYR C C 13 176.776 0.000 . 1 . . . . . 393 TYR C . 53113 1 207 . 1 . 1 64 64 TYR CA C 13 58.883 0.000 . 1 . . . . . 393 TYR CA . 53113 1 208 . 1 . 1 64 64 TYR N N 15 121.149 0.013 . 1 . . . . . 393 TYR N . 53113 1 209 . 1 . 1 65 65 GLY H H 1 8.458 0.003 . 1 . . . . . 394 GLY H . 53113 1 210 . 1 . 1 65 65 GLY C C 13 174.980 0.000 . 1 . . . . . 394 GLY C . 53113 1 211 . 1 . 1 65 65 GLY CA C 13 45.809 0.000 . 1 . . . . . 394 GLY CA . 53113 1 212 . 1 . 1 65 65 GLY N N 15 109.442 0.001 . 1 . . . . . 394 GLY N . 53113 1 213 . 1 . 1 66 66 SER H H 1 8.221 0.002 . 1 . . . . . 395 SER H . 53113 1 214 . 1 . 1 66 66 SER C C 13 175.575 0.000 . 1 . . . . . 395 SER C . 53113 1 215 . 1 . 1 66 66 SER CA C 13 59.542 0.000 . 1 . . . . . 395 SER CA . 53113 1 216 . 1 . 1 66 66 SER N N 15 116.155 0.019 . 1 . . . . . 395 SER N . 53113 1 217 . 1 . 1 67 67 ALA H H 1 8.531 0.002 . 1 . . . . . 396 ALA H . 53113 1 218 . 1 . 1 67 67 ALA C C 13 179.180 0.000 . 1 . . . . . 396 ALA C . 53113 1 219 . 1 . 1 67 67 ALA CA C 13 54.131 0.000 . 1 . . . . . 396 ALA CA . 53113 1 220 . 1 . 1 67 67 ALA N N 15 125.932 0.012 . 1 . . . . . 396 ALA N . 53113 1 221 . 1 . 1 68 68 TRP H H 1 8.201 0.002 . 1 . . . . . 397 TRP H . 53113 1 222 . 1 . 1 68 68 TRP C C 13 177.309 0.000 . 1 . . . . . 397 TRP C . 53113 1 223 . 1 . 1 68 68 TRP CA C 13 59.177 0.000 . 1 . . . . . 397 TRP CA . 53113 1 224 . 1 . 1 68 68 TRP N N 15 119.964 0.026 . 1 . . . . . 397 TRP N . 53113 1 225 . 1 . 1 69 69 ALA H H 1 7.956 0.003 . 1 . . . . . 398 ALA H . 53113 1 226 . 1 . 1 69 69 ALA C C 13 178.991 0.000 . 1 . . . . . 398 ALA C . 53113 1 227 . 1 . 1 69 69 ALA CA C 13 53.793 0.000 . 1 . . . . . 398 ALA CA . 53113 1 228 . 1 . 1 69 69 ALA N N 15 123.592 0.018 . 1 . . . . . 398 ALA N . 53113 1 229 . 1 . 1 70 70 ALA H H 1 8.002 0.003 . 1 . . . . . 399 ALA H . 53113 1 230 . 1 . 1 70 70 ALA C C 13 179.018 0.000 . 1 . . . . . 399 ALA C . 53113 1 231 . 1 . 1 70 70 ALA CA C 13 53.807 0.000 . 1 . . . . . 399 ALA CA . 53113 1 232 . 1 . 1 70 70 ALA N N 15 121.852 0.009 . 1 . . . . . 399 ALA N . 53113 1 233 . 1 . 1 71 71 ALA H H 1 7.965 0.001 . 1 . . . . . 400 ALA H . 53113 1 234 . 1 . 1 71 71 ALA C C 13 179.139 0.000 . 1 . . . . . 400 ALA C . 53113 1 235 . 1 . 1 71 71 ALA CA C 13 53.780 0.000 . 1 . . . . . 400 ALA CA . 53113 1 236 . 1 . 1 71 71 ALA N N 15 121.840 0.001 . 1 . . . . . 400 ALA N . 53113 1 237 . 1 . 1 72 72 ALA H H 1 8.120 0.001 . 1 . . . . . 401 ALA H . 53113 1 238 . 1 . 1 72 72 ALA C C 13 178.906 0.000 . 1 . . . . . 401 ALA C . 53113 1 239 . 1 . 1 72 72 ALA CA C 13 53.529 0.000 . 1 . . . . . 401 ALA CA . 53113 1 240 . 1 . 1 72 72 ALA N N 15 122.144 0.004 . 1 . . . . . 401 ALA N . 53113 1 241 . 1 . 1 73 73 ALA H H 1 7.968 0.004 . 1 . . . . . 402 ALA H . 53113 1 242 . 1 . 1 73 73 ALA C C 13 178.635 0.000 . 1 . . . . . 402 ALA C . 53113 1 243 . 1 . 1 73 73 ALA CA C 13 53.581 0.000 . 1 . . . . . 402 ALA CA . 53113 1 244 . 1 . 1 73 73 ALA N N 15 121.429 0.003 . 1 . . . . . 402 ALA N . 53113 1 245 . 1 . 1 74 74 GLN H H 1 8.048 0.004 . 1 . . . . . 403 GLN H . 53113 1 246 . 1 . 1 74 74 GLN C C 13 176.833 0.000 . 1 . . . . . 403 GLN C . 53113 1 247 . 1 . 1 74 74 GLN CA C 13 56.621 0.000 . 1 . . . . . 403 GLN CA . 53113 1 248 . 1 . 1 74 74 GLN N N 15 117.882 0.003 . 1 . . . . . 403 GLN N . 53113 1 249 . 1 . 1 75 75 SER H H 1 8.158 0.003 . 1 . . . . . 404 SER H . 53113 1 250 . 1 . 1 75 75 SER C C 13 174.911 0.000 . 1 . . . . . 404 SER C . 53113 1 251 . 1 . 1 75 75 SER CA C 13 59.210 0.000 . 1 . . . . . 404 SER CA . 53113 1 252 . 1 . 1 75 75 SER N N 15 115.900 0.009 . 1 . . . . . 404 SER N . 53113 1 253 . 1 . 1 76 76 ARG H H 1 8.189 0.001 . 1 . . . . . 405 ARG H . 53113 1 254 . 1 . 1 76 76 ARG C C 13 176.442 0.000 . 1 . . . . . 405 ARG C . 53113 1 255 . 1 . 1 76 76 ARG CA C 13 56.808 0.000 . 1 . . . . . 405 ARG CA . 53113 1 256 . 1 . 1 76 76 ARG N N 15 122.095 0.008 . 1 . . . . . 405 ARG N . 53113 1 257 . 1 . 1 77 77 TYR H H 1 8.207 0.003 . 1 . . . . . 406 TYR H . 53113 1 258 . 1 . 1 77 77 TYR C C 13 176.643 0.000 . 1 . . . . . 406 TYR C . 53113 1 259 . 1 . 1 77 77 TYR CA C 13 58.322 0.000 . 1 . . . . . 406 TYR CA . 53113 1 260 . 1 . 1 77 77 TYR N N 15 119.588 0.014 . 1 . . . . . 406 TYR N . 53113 1 261 . 1 . 1 78 78 GLY H H 1 8.253 0.001 . 1 . . . . . 407 GLY H . 53113 1 262 . 1 . 1 78 78 GLY C C 13 174.031 0.000 . 1 . . . . . 407 GLY C . 53113 1 263 . 1 . 1 78 78 GLY CA C 13 45.507 0.000 . 1 . . . . . 407 GLY CA . 53113 1 264 . 1 . 1 78 78 GLY N N 15 109.834 0.012 . 1 . . . . . 407 GLY N . 53113 1 265 . 1 . 1 79 79 ASP H H 1 8.264 0.001 . 1 . . . . . 408 ASP H . 53113 1 266 . 1 . 1 79 79 ASP C C 13 176.928 0.000 . 1 . . . . . 408 ASP C . 53113 1 267 . 1 . 1 79 79 ASP CA C 13 54.518 0.000 . 1 . . . . . 408 ASP CA . 53113 1 268 . 1 . 1 79 79 ASP N N 15 120.637 0.005 . 1 . . . . . 408 ASP N . 53113 1 269 . 1 . 1 80 80 LEU H H 1 8.312 0.000 . 1 . . . . . 409 LEU H . 53113 1 270 . 1 . 1 80 80 LEU C C 13 177.941 0.000 . 1 . . . . . 409 LEU C . 53113 1 271 . 1 . 1 80 80 LEU CA C 13 56.109 0.000 . 1 . . . . . 409 LEU CA . 53113 1 272 . 1 . 1 80 80 LEU N N 15 122.652 0.010 . 1 . . . . . 409 LEU N . 53113 1 273 . 1 . 1 81 81 ALA H H 1 8.303 0.001 . 1 . . . . . 410 ALA H . 53113 1 274 . 1 . 1 81 81 ALA C C 13 178.649 0.000 . 1 . . . . . 410 ALA C . 53113 1 275 . 1 . 1 81 81 ALA CA C 13 53.567 0.000 . 1 . . . . . 410 ALA CA . 53113 1 276 . 1 . 1 81 81 ALA N N 15 123.106 0.008 . 1 . . . . . 410 ALA N . 53113 1 277 . 1 . 1 82 82 SER H H 1 8.105 0.002 . 1 . . . . . 411 SER H . 53113 1 278 . 1 . 1 82 82 SER C C 13 175.079 0.000 . 1 . . . . . 411 SER C . 53113 1 279 . 1 . 1 82 82 SER CA C 13 58.988 0.000 . 1 . . . . . 411 SER CA . 53113 1 280 . 1 . 1 82 82 SER N N 15 113.808 0.006 . 1 . . . . . 411 SER N . 53113 1 281 . 1 . 1 83 83 LEU H H 1 8.053 0.001 . 1 . . . . . 412 LEU H . 53113 1 282 . 1 . 1 83 83 LEU C C 13 177.549 0.000 . 1 . . . . . 412 LEU C . 53113 1 283 . 1 . 1 83 83 LEU CA C 13 55.711 0.000 . 1 . . . . . 412 LEU CA . 53113 1 284 . 1 . 1 83 83 LEU N N 15 123.284 0.002 . 1 . . . . . 412 LEU N . 53113 1 285 . 1 . 1 84 84 HIS H H 1 8.206 0.002 . 1 . . . . . 413 HIS H . 53113 1 286 . 1 . 1 84 84 HIS C C 13 176.063 0.000 . 1 . . . . . 413 HIS C . 53113 1 287 . 1 . 1 84 84 HIS CA C 13 56.333 0.000 . 1 . . . . . 413 HIS CA . 53113 1 288 . 1 . 1 84 84 HIS N N 15 118.661 0.014 . 1 . . . . . 413 HIS N . 53113 1 289 . 1 . 1 85 85 GLY H H 1 8.317 0.002 . 1 . . . . . 414 GLY H . 53113 1 290 . 1 . 1 85 85 GLY C C 13 174.097 0.000 . 1 . . . . . 414 GLY C . 53113 1 291 . 1 . 1 85 85 GLY CA C 13 45.324 0.000 . 1 . . . . . 414 GLY CA . 53113 1 292 . 1 . 1 85 85 GLY N N 15 109.778 0.001 . 1 . . . . . 414 GLY N . 53113 1 293 . 1 . 1 86 86 ALA H H 1 8.333 0.001 . 1 . . . . . 415 ALA H . 53113 1 294 . 1 . 1 86 86 ALA C C 13 178.418 0.000 . 1 . . . . . 415 ALA C . 53113 1 295 . 1 . 1 86 86 ALA CA C 13 52.832 0.000 . 1 . . . . . 415 ALA CA . 53113 1 296 . 1 . 1 86 86 ALA N N 15 123.867 0.001 . 1 . . . . . 415 ALA N . 53113 1 297 . 1 . 1 87 87 GLY H H 1 8.489 0.001 . 1 . . . . . 416 GLY H . 53113 1 298 . 1 . 1 87 87 GLY C C 13 174.038 0.000 . 1 . . . . . 416 GLY C . 53113 1 299 . 1 . 1 87 87 GLY CA C 13 45.217 0.000 . 1 . . . . . 416 GLY CA . 53113 1 300 . 1 . 1 87 87 GLY N N 15 108.273 0.011 . 1 . . . . . 416 GLY N . 53113 1 301 . 1 . 1 88 88 ALA H H 1 8.186 0.001 . 1 . . . . . 417 ALA H . 53113 1 302 . 1 . 1 88 88 ALA C C 13 177.485 0.000 . 1 . . . . . 417 ALA C . 53113 1 303 . 1 . 1 88 88 ALA CA C 13 52.534 0.000 . 1 . . . . . 417 ALA CA . 53113 1 304 . 1 . 1 88 88 ALA N N 15 123.812 0.011 . 1 . . . . . 417 ALA N . 53113 1 305 . 1 . 1 89 89 ALA H H 1 8.374 0.000 . 1 . . . . . 418 ALA H . 53113 1 306 . 1 . 1 89 89 ALA C C 13 177.879 0.000 . 1 . . . . . 418 ALA C . 53113 1 307 . 1 . 1 89 89 ALA CA C 13 52.380 0.000 . 1 . . . . . 418 ALA CA . 53113 1 308 . 1 . 1 89 89 ALA N N 15 123.052 0.002 . 1 . . . . . 418 ALA N . 53113 1 309 . 1 . 1 90 90 GLY H H 1 8.220 0.000 . 1 . . . . . 419 GLY H . 53113 1 310 . 1 . 1 90 90 GLY CA C 13 44.489 0.000 . 1 . . . . . 419 GLY CA . 53113 1 311 . 1 . 1 90 90 GLY N N 15 108.081 0.004 . 1 . . . . . 419 GLY N . 53113 1 312 . 1 . 1 91 91 PRO C C 13 177.851 0.000 . 1 . . . . . 420 PRO C . 53113 1 313 . 1 . 1 91 91 PRO CA C 13 63.532 0.000 . 1 . . . . . 420 PRO CA . 53113 1 314 . 1 . 1 92 92 GLY H H 1 8.702 0.001 . 1 . . . . . 421 GLY H . 53113 1 315 . 1 . 1 92 92 GLY C C 13 174.463 0.000 . 1 . . . . . 421 GLY C . 53113 1 316 . 1 . 1 92 92 GLY CA C 13 45.299 0.000 . 1 . . . . . 421 GLY CA . 53113 1 317 . 1 . 1 92 92 GLY N N 15 110.147 0.009 . 1 . . . . . 421 GLY N . 53113 1 318 . 1 . 1 93 93 SER H H 1 8.303 0.002 . 1 . . . . . 422 SER H . 53113 1 319 . 1 . 1 93 93 SER C C 13 175.139 0.000 . 1 . . . . . 422 SER C . 53113 1 320 . 1 . 1 93 93 SER CA C 13 58.726 0.000 . 1 . . . . . 422 SER CA . 53113 1 321 . 1 . 1 93 93 SER N N 15 115.637 0.003 . 1 . . . . . 422 SER N . 53113 1 322 . 1 . 1 94 94 GLY H H 1 8.596 0.002 . 1 . . . . . 423 GLY H . 53113 1 323 . 1 . 1 94 94 GLY C C 13 173.818 0.000 . 1 . . . . . 423 GLY C . 53113 1 324 . 1 . 1 94 94 GLY CA C 13 45.061 0.000 . 1 . . . . . 423 GLY CA . 53113 1 325 . 1 . 1 94 94 GLY N N 15 110.944 0.009 . 1 . . . . . 423 GLY N . 53113 1 326 . 1 . 1 95 95 SER H H 1 8.273 0.001 . 1 . . . . . 424 SER H . 53113 1 327 . 1 . 1 95 95 SER CA C 13 56.470 0.000 . 1 . . . . . 424 SER CA . 53113 1 328 . 1 . 1 95 95 SER N N 15 116.891 0.004 . 1 . . . . . 424 SER N . 53113 1 329 . 1 . 1 96 96 PRO C C 13 177.165 0.000 . 1 . . . . . 425 PRO C . 53113 1 330 . 1 . 1 97 97 SER H H 1 8.445 0.002 . 1 . . . . . 426 SER H . 53113 1 331 . 1 . 1 97 97 SER C C 13 174.575 0.000 . 1 . . . . . 426 SER C . 53113 1 332 . 1 . 1 97 97 SER CA C 13 58.444 0.000 . 1 . . . . . 426 SER CA . 53113 1 333 . 1 . 1 97 97 SER N N 15 115.885 0.009 . 1 . . . . . 426 SER N . 53113 1 334 . 1 . 1 98 98 ALA H H 1 8.411 0.002 . 1 . . . . . 427 ALA H . 53113 1 335 . 1 . 1 98 98 ALA C C 13 177.785 0.000 . 1 . . . . . 427 ALA C . 53113 1 336 . 1 . 1 98 98 ALA CA C 13 52.771 0.000 . 1 . . . . . 427 ALA CA . 53113 1 337 . 1 . 1 98 98 ALA N N 15 126.341 0.002 . 1 . . . . . 427 ALA N . 53113 1 338 . 1 . 1 99 99 ALA H H 1 8.294 0.001 . 1 . . . . . 428 ALA H . 53113 1 339 . 1 . 1 99 99 ALA C C 13 177.783 0.000 . 1 . . . . . 428 ALA C . 53113 1 340 . 1 . 1 99 99 ALA CA C 13 52.714 0.000 . 1 . . . . . 428 ALA CA . 53113 1 341 . 1 . 1 99 99 ALA N N 15 122.921 0.008 . 1 . . . . . 428 ALA N . 53113 1 342 . 1 . 1 100 100 ALA H H 1 8.292 0.001 . 1 . . . . . 429 ALA H . 53113 1 343 . 1 . 1 100 100 ALA C C 13 178.105 0.000 . 1 . . . . . 429 ALA C . 53113 1 344 . 1 . 1 100 100 ALA CA C 13 52.707 0.000 . 1 . . . . . 429 ALA CA . 53113 1 345 . 1 . 1 100 100 ALA N N 15 122.926 0.009 . 1 . . . . . 429 ALA N . 53113 1 346 . 1 . 1 101 101 SER H H 1 8.281 0.001 . 1 . . . . . 430 SER H . 53113 1 347 . 1 . 1 101 101 SER C C 13 174.898 0.000 . 1 . . . . . 430 SER C . 53113 1 348 . 1 . 1 101 101 SER CA C 13 58.577 0.000 . 1 . . . . . 430 SER CA . 53113 1 349 . 1 . 1 101 101 SER N N 15 114.711 0.004 . 1 . . . . . 430 SER N . 53113 1 350 . 1 . 1 102 102 SER H H 1 8.368 0.002 . 1 . . . . . 431 SER H . 53113 1 351 . 1 . 1 102 102 SER C C 13 174.709 0.000 . 1 . . . . . 431 SER C . 53113 1 352 . 1 . 1 102 102 SER CA C 13 58.627 0.000 . 1 . . . . . 431 SER CA . 53113 1 353 . 1 . 1 102 102 SER N N 15 117.703 0.033 . 1 . . . . . 431 SER N . 53113 1 354 . 1 . 1 103 103 SER H H 1 8.356 0.003 . 1 . . . . . 432 SER H . 53113 1 355 . 1 . 1 103 103 SER C C 13 174.578 0.000 . 1 . . . . . 432 SER C . 53113 1 356 . 1 . 1 103 103 SER CA C 13 58.651 0.000 . 1 . . . . . 432 SER CA . 53113 1 357 . 1 . 1 103 103 SER N N 15 117.499 0.016 . 1 . . . . . 432 SER N . 53113 1 358 . 1 . 1 104 104 TRP H H 1 8.123 0.002 . 1 . . . . . 433 TRP H . 53113 1 359 . 1 . 1 104 104 TRP CA C 13 57.975 0.000 . 1 . . . . . 433 TRP CA . 53113 1 360 . 1 . 1 104 104 TRP N N 15 122.690 0.020 . 1 . . . . . 433 TRP N . 53113 1 361 . 1 . 1 105 105 HIS C C 13 175.511 0.000 . 1 . . . . . 434 HIS C . 53113 1 362 . 1 . 1 106 106 THR H H 1 7.964 0.003 . 1 . . . . . 435 THR H . 53113 1 363 . 1 . 1 106 106 THR CA C 13 62.587 0.000 . 1 . . . . . 435 THR CA . 53113 1 364 . 1 . 1 106 106 THR N N 15 114.680 0.013 . 1 . . . . . 435 THR N . 53113 1 365 . 1 . 1 109 109 THR C C 13 174.095 0.000 . 1 . . . . . 438 THR C . 53113 1 366 . 1 . 1 110 110 ALA H H 1 8.437 0.001 . 1 . . . . . 439 ALA H . 53113 1 367 . 1 . 1 110 110 ALA C C 13 178.085 0.000 . 1 . . . . . 439 ALA C . 53113 1 368 . 1 . 1 110 110 ALA CA C 13 52.873 0.000 . 1 . . . . . 439 ALA CA . 53113 1 369 . 1 . 1 110 110 ALA N N 15 126.207 0.010 . 1 . . . . . 439 ALA N . 53113 1 370 . 1 . 1 111 111 GLU H H 1 8.488 0.000 . 1 . . . . . 440 GLU H . 53113 1 371 . 1 . 1 111 111 GLU C C 13 176.943 0.000 . 1 . . . . . 440 GLU C . 53113 1 372 . 1 . 1 111 111 GLU CA C 13 57.032 0.000 . 1 . . . . . 440 GLU CA . 53113 1 373 . 1 . 1 111 111 GLU N N 15 119.879 0.003 . 1 . . . . . 440 GLU N . 53113 1 374 . 1 . 1 112 112 GLU H H 1 8.484 0.001 . 1 . . . . . 441 GLU H . 53113 1 375 . 1 . 1 112 112 GLU C C 13 177.218 0.000 . 1 . . . . . 441 GLU C . 53113 1 376 . 1 . 1 112 112 GLU CA C 13 57.218 0.000 . 1 . . . . . 441 GLU CA . 53113 1 377 . 1 . 1 112 112 GLU N N 15 121.633 0.010 . 1 . . . . . 441 GLU N . 53113 1 378 . 1 . 1 113 113 GLY H H 1 8.513 0.004 . 1 . . . . . 442 GLY H . 53113 1 379 . 1 . 1 113 113 GLY C C 13 174.031 0.000 . 1 . . . . . 442 GLY C . 53113 1 380 . 1 . 1 113 113 GLY CA C 13 45.508 0.000 . 1 . . . . . 442 GLY CA . 53113 1 381 . 1 . 1 113 113 GLY N N 15 109.743 0.019 . 1 . . . . . 442 GLY N . 53113 1 382 . 1 . 1 114 114 GLN H H 1 8.099 0.005 . 1 . . . . . 443 GLN H . 53113 1 383 . 1 . 1 114 114 GLN CA C 13 55.577 0.000 . 1 . . . . . 443 GLN CA . 53113 1 384 . 1 . 1 114 114 GLN N N 15 119.545 0.005 . 1 . . . . . 443 GLN N . 53113 1 stop_ save_