data_25481 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25481 _Entry.Title ; Backbone 1H, 13C and 15N chemical shift assignment for perforin C2 quad mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-02-09 _Entry.Accession_date 2015-02-09 _Entry.Last_release_date 2016-11-02 _Entry.Original_release_date 2016-11-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Hiromasa Yagi . . . . 25481 2 Paul Conroy . J. . . 25481 3 Eleanor Leung . W.W. . . 25481 4 Ruby Law . H. . . 25481 5 James Whisstock . C. . . 25481 6 Raymond Norton . S. . . 25481 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Monash Institute of Pharmaceutical Sciences, Monash University' . 25481 2 . 'Department of Biochemistry and Molecular Biology, Monash University' . 25481 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25481 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 211 25481 '15N chemical shifts' 108 25481 '1H chemical shifts' 108 25481 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 . . 2016-11-02 . original BMRB . 25481 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25481 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26306037 _Citation.Full_citation . _Citation.Title ; Structural Basis for Ca2+-mediated Interaction of the Perforin C2 Domain with Lipid Membranes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 290 _Citation.Journal_issue 42 _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 25213 _Citation.Page_last 25226 _Citation.Year 2015 _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 Hiromasa Yagi . . . . 25481 1 2 Paul Conroy . J. . . 25481 1 3 Eleanor Leung . W.W. . . 25481 1 4 Ruby Law . H. . . 25481 1 5 James Whisstock . C. . . 25481 1 6 Raymond Norton . S. . . 25481 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Ca2+-binding protein' 25481 1 'Multisite ligand-binding' 25481 1 'NMR spectroscopy' 25481 1 'Protein-membrane interaction' 25481 1 'X-ray crystallography' 25481 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25481 _Assembly.ID 1 _Assembly.Name 'perforin C2 quad mutant' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 14300 _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 'perforin C2 quad mutant' 1 $perforin_C2_domain A . yes native no no 1 'membrane binding domain' . 25481 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_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_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 88 88 SG . 1 . 1 CYS 101 101 SG . . . . . . . . . . 25481 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 4Y1S . . X-ray 1.6 'crystal structure of perforin C2 quad mutant apo form' . 25481 1 yes PDB 4Y1T . . X-ray 2.6 'crystal structure of perforin C2 quad mutant calcium-bound form' . 25481 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'membrane binding domain of a perforin' 25481 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_perforin_C2_domain _Entity.Sf_category entity _Entity.Sf_framecode perforin_C2_domain _Entity.Entry_ID 25481 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name perforin_C2_domain _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 ; AQRGLAHLVVSNFRAEHLAG DATTATDAYLKVFFGGQEFR TGVVWNNNNPRWTDKMDFEN VLLSTGGPLRVQVWDADAGA DDDLLGSCDRSPHSGFHEVT CELNHGRVKFSYHAKSLPGH HHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; An extra Alanine is remained at N-terminal as a result of cleavage of the signal sequence. Gly + His6 tag are attached at C-terminal. ; _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 125 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'W427A, Y430A, Y486A, W488A, and C524S' _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'immune protein; membrane binding protein' 25481 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 1 409 ALA . 25481 1 2 410 GLN . 25481 1 3 411 ARG . 25481 1 4 412 GLY . 25481 1 5 413 LEU . 25481 1 6 414 ALA . 25481 1 7 415 HIS . 25481 1 8 416 LEU . 25481 1 9 417 VAL . 25481 1 10 418 VAL . 25481 1 11 419 SER . 25481 1 12 420 ASN . 25481 1 13 421 PHE . 25481 1 14 422 ARG . 25481 1 15 423 ALA . 25481 1 16 424 GLU . 25481 1 17 425 HIS . 25481 1 18 426 LEU . 25481 1 19 427 ALA . 25481 1 20 428 GLY . 25481 1 21 429 ASP . 25481 1 22 430 ALA . 25481 1 23 431 THR . 25481 1 24 432 THR . 25481 1 25 433 ALA . 25481 1 26 434 THR . 25481 1 27 435 ASP . 25481 1 28 436 ALA . 25481 1 29 437 TYR . 25481 1 30 438 LEU . 25481 1 31 439 LYS . 25481 1 32 440 VAL . 25481 1 33 441 PHE . 25481 1 34 442 PHE . 25481 1 35 443 GLY . 25481 1 36 444 GLY . 25481 1 37 445 GLN . 25481 1 38 446 GLU . 25481 1 39 447 PHE . 25481 1 40 448 ARG . 25481 1 41 449 THR . 25481 1 42 450 GLY . 25481 1 43 451 VAL . 25481 1 44 452 VAL . 25481 1 45 453 TRP . 25481 1 46 454 ASN . 25481 1 47 455 ASN . 25481 1 48 456 ASN . 25481 1 49 457 ASN . 25481 1 50 458 PRO . 25481 1 51 459 ARG . 25481 1 52 460 TRP . 25481 1 53 461 THR . 25481 1 54 462 ASP . 25481 1 55 463 LYS . 25481 1 56 464 MET . 25481 1 57 465 ASP . 25481 1 58 466 PHE . 25481 1 59 467 GLU . 25481 1 60 468 ASN . 25481 1 61 469 VAL . 25481 1 62 470 LEU . 25481 1 63 471 LEU . 25481 1 64 472 SER . 25481 1 65 473 THR . 25481 1 66 474 GLY . 25481 1 67 475 GLY . 25481 1 68 476 PRO . 25481 1 69 477 LEU . 25481 1 70 478 ARG . 25481 1 71 479 VAL . 25481 1 72 480 GLN . 25481 1 73 481 VAL . 25481 1 74 482 TRP . 25481 1 75 483 ASP . 25481 1 76 484 ALA . 25481 1 77 485 ASP . 25481 1 78 486 ALA . 25481 1 79 487 GLY . 25481 1 80 488 ALA . 25481 1 81 489 ASP . 25481 1 82 490 ASP . 25481 1 83 491 ASP . 25481 1 84 492 LEU . 25481 1 85 493 LEU . 25481 1 86 494 GLY . 25481 1 87 495 SER . 25481 1 88 496 CYS . 25481 1 89 497 ASP . 25481 1 90 498 ARG . 25481 1 91 499 SER . 25481 1 92 500 PRO . 25481 1 93 501 HIS . 25481 1 94 502 SER . 25481 1 95 503 GLY . 25481 1 96 504 PHE . 25481 1 97 505 HIS . 25481 1 98 506 GLU . 25481 1 99 507 VAL . 25481 1 100 508 THR . 25481 1 101 509 CYS . 25481 1 102 510 GLU . 25481 1 103 511 LEU . 25481 1 104 512 ASN . 25481 1 105 513 HIS . 25481 1 106 514 GLY . 25481 1 107 515 ARG . 25481 1 108 516 VAL . 25481 1 109 517 LYS . 25481 1 110 518 PHE . 25481 1 111 519 SER . 25481 1 112 520 TYR . 25481 1 113 521 HIS . 25481 1 114 522 ALA . 25481 1 115 523 LYS . 25481 1 116 524 SER . 25481 1 117 525 LEU . 25481 1 118 526 PRO . 25481 1 119 527 GLY . 25481 1 120 528 HIS . 25481 1 121 529 HIS . 25481 1 122 530 HIS . 25481 1 123 531 HIS . 25481 1 124 532 HIS . 25481 1 125 533 HIS . 25481 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 25481 1 . GLN 2 2 25481 1 . ARG 3 3 25481 1 . GLY 4 4 25481 1 . LEU 5 5 25481 1 . ALA 6 6 25481 1 . HIS 7 7 25481 1 . LEU 8 8 25481 1 . VAL 9 9 25481 1 . VAL 10 10 25481 1 . SER 11 11 25481 1 . ASN 12 12 25481 1 . PHE 13 13 25481 1 . ARG 14 14 25481 1 . ALA 15 15 25481 1 . GLU 16 16 25481 1 . HIS 17 17 25481 1 . LEU 18 18 25481 1 . ALA 19 19 25481 1 . GLY 20 20 25481 1 . ASP 21 21 25481 1 . ALA 22 22 25481 1 . THR 23 23 25481 1 . THR 24 24 25481 1 . ALA 25 25 25481 1 . THR 26 26 25481 1 . ASP 27 27 25481 1 . ALA 28 28 25481 1 . TYR 29 29 25481 1 . LEU 30 30 25481 1 . LYS 31 31 25481 1 . VAL 32 32 25481 1 . PHE 33 33 25481 1 . PHE 34 34 25481 1 . GLY 35 35 25481 1 . GLY 36 36 25481 1 . GLN 37 37 25481 1 . GLU 38 38 25481 1 . PHE 39 39 25481 1 . ARG 40 40 25481 1 . THR 41 41 25481 1 . GLY 42 42 25481 1 . VAL 43 43 25481 1 . VAL 44 44 25481 1 . TRP 45 45 25481 1 . ASN 46 46 25481 1 . ASN 47 47 25481 1 . ASN 48 48 25481 1 . ASN 49 49 25481 1 . PRO 50 50 25481 1 . ARG 51 51 25481 1 . TRP 52 52 25481 1 . THR 53 53 25481 1 . ASP 54 54 25481 1 . LYS 55 55 25481 1 . MET 56 56 25481 1 . ASP 57 57 25481 1 . PHE 58 58 25481 1 . GLU 59 59 25481 1 . ASN 60 60 25481 1 . VAL 61 61 25481 1 . LEU 62 62 25481 1 . LEU 63 63 25481 1 . SER 64 64 25481 1 . THR 65 65 25481 1 . GLY 66 66 25481 1 . GLY 67 67 25481 1 . PRO 68 68 25481 1 . LEU 69 69 25481 1 . ARG 70 70 25481 1 . VAL 71 71 25481 1 . GLN 72 72 25481 1 . VAL 73 73 25481 1 . TRP 74 74 25481 1 . ASP 75 75 25481 1 . ALA 76 76 25481 1 . ASP 77 77 25481 1 . ALA 78 78 25481 1 . GLY 79 79 25481 1 . ALA 80 80 25481 1 . ASP 81 81 25481 1 . ASP 82 82 25481 1 . ASP 83 83 25481 1 . LEU 84 84 25481 1 . LEU 85 85 25481 1 . GLY 86 86 25481 1 . SER 87 87 25481 1 . CYS 88 88 25481 1 . ASP 89 89 25481 1 . ARG 90 90 25481 1 . SER 91 91 25481 1 . PRO 92 92 25481 1 . HIS 93 93 25481 1 . SER 94 94 25481 1 . GLY 95 95 25481 1 . PHE 96 96 25481 1 . HIS 97 97 25481 1 . GLU 98 98 25481 1 . VAL 99 99 25481 1 . THR 100 100 25481 1 . CYS 101 101 25481 1 . GLU 102 102 25481 1 . LEU 103 103 25481 1 . ASN 104 104 25481 1 . HIS 105 105 25481 1 . GLY 106 106 25481 1 . ARG 107 107 25481 1 . VAL 108 108 25481 1 . LYS 109 109 25481 1 . PHE 110 110 25481 1 . SER 111 111 25481 1 . TYR 112 112 25481 1 . HIS 113 113 25481 1 . ALA 114 114 25481 1 . LYS 115 115 25481 1 . SER 116 116 25481 1 . LEU 117 117 25481 1 . PRO 118 118 25481 1 . GLY 119 119 25481 1 . HIS 120 120 25481 1 . HIS 121 121 25481 1 . HIS 122 122 25481 1 . HIS 123 123 25481 1 . HIS 124 124 25481 1 . HIS 125 125 25481 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25481 _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 $perforin_C2_domain . 10090 organism . 'Mus musculus' 'house mouse' . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 25481 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 25481 _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 $perforin_C2_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli Top10F' . . . . . pComb3X . . . 25481 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25481 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 'perforin C2 domain' '[U-99% 13C; U-99% 15N]' . . 1 $perforin_C2_domain . . 0.5 . . mM . . . . 25481 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 25481 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 25481 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25481 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25481 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 25481 _Sample_condition_list.ID 1 _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' 150 . mM 25481 1 pH 7.0 . pH 25481 1 pressure 1 . atm 25481 1 temperature 298 . K 25481 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25481 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25481 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25481 1 'data analysis' 25481 1 'peak picking' 25481 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25481 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25481 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25481 2 processing 25481 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25481 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25481 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 25481 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25481 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25481 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25481 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25481 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25481 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25481 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25481 _Chem_shift_reference.ID 1 _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 na indirect 0.251449530 . . . . . 25481 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25481 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25481 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25481 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.4 _Assigned_chem_shift_list.Chem_shift_15N_err 0.4 _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' . . . 25481 1 2 '3D CBCA(CO)NH' . . . 25481 1 3 '3D HNCA' . . . 25481 1 4 '3D HNCACB' . . . 25481 1 5 '3D HN(CO)CA' . . . 25481 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 $SPARKY . . 25481 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 ARG CA C 13 53.41 0.4 . 1 . . . . 411 ARG CA . 25481 1 2 . 1 1 4 4 GLY H H 1 8.05 0.02 . 1 . . . . 412 GLY H . 25481 1 3 . 1 1 4 4 GLY CA C 13 42.57 0.4 . 1 . . . . 412 GLY CA . 25481 1 4 . 1 1 4 4 GLY N N 15 109.77 0.4 . 1 . . . . 412 GLY N . 25481 1 5 . 1 1 5 5 LEU H H 1 7.98 0.02 . 1 . . . . 413 LEU H . 25481 1 6 . 1 1 5 5 LEU CA C 13 50.94 0.4 . 1 . . . . 413 LEU CA . 25481 1 7 . 1 1 5 5 LEU N N 15 123.71 0.4 . 1 . . . . 413 LEU N . 25481 1 8 . 1 1 6 6 ALA H H 1 8.06 0.02 . 1 . . . . 414 ALA H . 25481 1 9 . 1 1 6 6 ALA CA C 13 46.88 0.4 . 1 . . . . 414 ALA CA . 25481 1 10 . 1 1 6 6 ALA CB C 13 20.83 0.4 . 1 . . . . 414 ALA CB . 25481 1 11 . 1 1 6 6 ALA N N 15 124.40 0.4 . 1 . . . . 414 ALA N . 25481 1 12 . 1 1 7 7 HIS H H 1 8.26 0.02 . 1 . . . . 415 HIS H . 25481 1 13 . 1 1 7 7 HIS CA C 13 51.96 0.4 . 1 . . . . 415 HIS CA . 25481 1 14 . 1 1 7 7 HIS CB C 13 29.14 0.4 . 1 . . . . 415 HIS CB . 25481 1 15 . 1 1 7 7 HIS N N 15 122.78 0.4 . 1 . . . . 415 HIS N . 25481 1 16 . 1 1 8 8 LEU H H 1 8.35 0.02 . 1 . . . . 416 LEU H . 25481 1 17 . 1 1 8 8 LEU CA C 13 50.16 0.4 . 1 . . . . 416 LEU CA . 25481 1 18 . 1 1 8 8 LEU CB C 13 40.90 0.4 . 1 . . . . 416 LEU CB . 25481 1 19 . 1 1 8 8 LEU N N 15 121.76 0.4 . 1 . . . . 416 LEU N . 25481 1 20 . 1 1 9 9 VAL H H 1 8.32 0.02 . 1 . . . . 417 VAL H . 25481 1 21 . 1 1 9 9 VAL CA C 13 59.25 0.4 . 1 . . . . 417 VAL CA . 25481 1 22 . 1 1 9 9 VAL CB C 13 31.31 0.4 . 1 . . . . 417 VAL CB . 25481 1 23 . 1 1 9 9 VAL N N 15 127.19 0.4 . 1 . . . . 417 VAL N . 25481 1 24 . 1 1 10 10 VAL H H 1 8.95 0.02 . 1 . . . . 418 VAL H . 25481 1 25 . 1 1 10 10 VAL CA C 13 58.26 0.4 . 1 . . . . 418 VAL CA . 25481 1 26 . 1 1 10 10 VAL CB C 13 30.67 0.4 . 1 . . . . 418 VAL CB . 25481 1 27 . 1 1 10 10 VAL N N 15 130.16 0.4 . 1 . . . . 418 VAL N . 25481 1 28 . 1 1 11 11 SER H H 1 8.63 0.02 . 1 . . . . 419 SER H . 25481 1 29 . 1 1 11 11 SER CA C 13 54.79 0.4 . 1 . . . . 419 SER CA . 25481 1 30 . 1 1 11 11 SER CB C 13 62.50 0.4 . 1 . . . . 419 SER CB . 25481 1 31 . 1 1 11 11 SER N N 15 120.10 0.4 . 1 . . . . 419 SER N . 25481 1 32 . 1 1 12 12 ASN H H 1 8.17 0.02 . 1 . . . . 420 ASN H . 25481 1 33 . 1 1 12 12 ASN CA C 13 50.76 0.4 . 1 . . . . 420 ASN CA . 25481 1 34 . 1 1 12 12 ASN CB C 13 34.03 0.4 . 1 . . . . 420 ASN CB . 25481 1 35 . 1 1 12 12 ASN N N 15 115.21 0.4 . 1 . . . . 420 ASN N . 25481 1 36 . 1 1 13 13 PHE H H 1 8.43 0.02 . 1 . . . . 421 PHE H . 25481 1 37 . 1 1 13 13 PHE CA C 13 55.90 0.4 . 1 . . . . 421 PHE CA . 25481 1 38 . 1 1 13 13 PHE CB C 13 38.88 0.4 . 1 . . . . 421 PHE CB . 25481 1 39 . 1 1 13 13 PHE N N 15 117.07 0.4 . 1 . . . . 421 PHE N . 25481 1 40 . 1 1 14 14 ARG H H 1 9.38 0.02 . 1 . . . . 422 ARG H . 25481 1 41 . 1 1 14 14 ARG CA C 13 53.67 0.4 . 1 . . . . 422 ARG CA . 25481 1 42 . 1 1 14 14 ARG CB C 13 29.22 0.4 . 1 . . . . 422 ARG CB . 25481 1 43 . 1 1 14 14 ARG N N 15 122.13 0.4 . 1 . . . . 422 ARG N . 25481 1 44 . 1 1 15 15 ALA H H 1 8.96 0.02 . 1 . . . . 423 ALA H . 25481 1 45 . 1 1 15 15 ALA CA C 13 47.53 0.4 . 1 . . . . 423 ALA CA . 25481 1 46 . 1 1 15 15 ALA CB C 13 20.28 0.4 . 1 . . . . 423 ALA CB . 25481 1 47 . 1 1 15 15 ALA N N 15 122.53 0.4 . 1 . . . . 423 ALA N . 25481 1 48 . 1 1 16 16 GLU H H 1 8.31 0.02 . 1 . . . . 424 GLU H . 25481 1 49 . 1 1 16 16 GLU CA C 13 50.88 0.4 . 1 . . . . 424 GLU CA . 25481 1 50 . 1 1 16 16 GLU CB C 13 31.09 0.4 . 1 . . . . 424 GLU CB . 25481 1 51 . 1 1 16 16 GLU N N 15 115.20 0.4 . 1 . . . . 424 GLU N . 25481 1 52 . 1 1 17 17 HIS H H 1 8.19 0.02 . 1 . . . . 425 HIS H . 25481 1 53 . 1 1 17 17 HIS CA C 13 53.07 0.4 . 1 . . . . 425 HIS CA . 25481 1 54 . 1 1 17 17 HIS CB C 13 25.92 0.4 . 1 . . . . 425 HIS CB . 25481 1 55 . 1 1 17 17 HIS N N 15 116.88 0.4 . 1 . . . . 425 HIS N . 25481 1 56 . 1 1 18 18 LEU H H 1 8.12 0.02 . 1 . . . . 426 LEU H . 25481 1 57 . 1 1 18 18 LEU CA C 13 52.95 0.4 . 1 . . . . 426 LEU CA . 25481 1 58 . 1 1 18 18 LEU CB C 13 37.35 0.4 . 1 . . . . 426 LEU CB . 25481 1 59 . 1 1 18 18 LEU N N 15 114.08 0.4 . 1 . . . . 426 LEU N . 25481 1 60 . 1 1 19 19 ALA H H 1 7.39 0.02 . 1 . . . . 427 ALA H . 25481 1 61 . 1 1 19 19 ALA CA C 13 48.87 0.4 . 1 . . . . 427 ALA CA . 25481 1 62 . 1 1 19 19 ALA CB C 13 17.47 0.4 . 1 . . . . 427 ALA CB . 25481 1 63 . 1 1 19 19 ALA N N 15 117.71 0.4 . 1 . . . . 427 ALA N . 25481 1 64 . 1 1 20 20 GLY H H 1 7.62 0.02 . 1 . . . . 428 GLY H . 25481 1 65 . 1 1 20 20 GLY CA C 13 42.46 0.4 . 1 . . . . 428 GLY CA . 25481 1 66 . 1 1 20 20 GLY N N 15 108.16 0.4 . 1 . . . . 428 GLY N . 25481 1 67 . 1 1 21 21 ASP H H 1 7.78 0.02 . 1 . . . . 429 ASP H . 25481 1 68 . 1 1 21 21 ASP CA C 13 51.24 0.4 . 1 . . . . 429 ASP CA . 25481 1 69 . 1 1 21 21 ASP CB C 13 38.65 0.4 . 1 . . . . 429 ASP CB . 25481 1 70 . 1 1 21 21 ASP N N 15 121.00 0.4 . 1 . . . . 429 ASP N . 25481 1 71 . 1 1 22 22 ALA H H 1 7.78 0.02 . 1 . . . . 430 ALA H . 25481 1 72 . 1 1 22 22 ALA CA C 13 50.16 0.4 . 1 . . . . 430 ALA CA . 25481 1 73 . 1 1 22 22 ALA CB C 13 16.60 0.4 . 1 . . . . 430 ALA CB . 25481 1 74 . 1 1 22 22 ALA N N 15 122.20 0.4 . 1 . . . . 430 ALA N . 25481 1 75 . 1 1 23 23 THR H H 1 7.82 0.02 . 1 . . . . 431 THR H . 25481 1 76 . 1 1 23 23 THR CA C 13 59.41 0.4 . 1 . . . . 431 THR CA . 25481 1 77 . 1 1 23 23 THR CB C 13 66.85 0.4 . 1 . . . . 431 THR CB . 25481 1 78 . 1 1 23 23 THR N N 15 109.96 0.4 . 1 . . . . 431 THR N . 25481 1 79 . 1 1 24 24 THR H H 1 7.32 0.02 . 1 . . . . 432 THR H . 25481 1 80 . 1 1 24 24 THR CA C 13 59.14 0.4 . 1 . . . . 432 THR CA . 25481 1 81 . 1 1 24 24 THR CB C 13 67.37 0.4 . 1 . . . . 432 THR CB . 25481 1 82 . 1 1 24 24 THR N N 15 116.46 0.4 . 1 . . . . 432 THR N . 25481 1 83 . 1 1 25 25 ALA H H 1 7.99 0.02 . 1 . . . . 433 ALA H . 25481 1 84 . 1 1 25 25 ALA CA C 13 48.60 0.4 . 1 . . . . 433 ALA CA . 25481 1 85 . 1 1 25 25 ALA CB C 13 17.02 0.4 . 1 . . . . 433 ALA CB . 25481 1 86 . 1 1 25 25 ALA N N 15 126.49 0.4 . 1 . . . . 433 ALA N . 25481 1 87 . 1 1 26 26 THR H H 1 7.35 0.02 . 1 . . . . 434 THR H . 25481 1 88 . 1 1 26 26 THR CA C 13 60.32 0.4 . 1 . . . . 434 THR CA . 25481 1 89 . 1 1 26 26 THR CB C 13 68.03 0.4 . 1 . . . . 434 THR CB . 25481 1 90 . 1 1 26 26 THR N N 15 116.49 0.4 . 1 . . . . 434 THR N . 25481 1 91 . 1 1 27 27 ASP H H 1 8.43 0.02 . 1 . . . . 435 ASP H . 25481 1 92 . 1 1 27 27 ASP CA C 13 48.91 0.4 . 1 . . . . 435 ASP CA . 25481 1 93 . 1 1 27 27 ASP CB C 13 39.96 0.4 . 1 . . . . 435 ASP CB . 25481 1 94 . 1 1 27 27 ASP N N 15 128.25 0.4 . 1 . . . . 435 ASP N . 25481 1 95 . 1 1 28 28 ALA H H 1 8.59 0.02 . 1 . . . . 436 ALA H . 25481 1 96 . 1 1 28 28 ALA CA C 13 49.68 0.4 . 1 . . . . 436 ALA CA . 25481 1 97 . 1 1 28 28 ALA CB C 13 18.43 0.4 . 1 . . . . 436 ALA CB . 25481 1 98 . 1 1 28 28 ALA N N 15 123.38 0.4 . 1 . . . . 436 ALA N . 25481 1 99 . 1 1 29 29 TYR H H 1 8.51 0.02 . 1 . . . . 437 TYR H . 25481 1 100 . 1 1 29 29 TYR CA C 13 53.27 0.4 . 1 . . . . 437 TYR CA . 25481 1 101 . 1 1 29 29 TYR CB C 13 38.55 0.4 . 1 . . . . 437 TYR CB . 25481 1 102 . 1 1 29 29 TYR N N 15 114.49 0.4 . 1 . . . . 437 TYR N . 25481 1 103 . 1 1 30 30 LEU H H 1 7.50 0.02 . 1 . . . . 438 LEU H . 25481 1 104 . 1 1 30 30 LEU CA C 13 53.70 0.4 . 1 . . . . 438 LEU CA . 25481 1 105 . 1 1 30 30 LEU CB C 13 38.50 0.4 . 1 . . . . 438 LEU CB . 25481 1 106 . 1 1 30 30 LEU N N 15 116.21 0.4 . 1 . . . . 438 LEU N . 25481 1 107 . 1 1 31 31 LYS H H 1 8.03 0.02 . 1 . . . . 439 LYS H . 25481 1 108 . 1 1 31 31 LYS CA C 13 52.91 0.4 . 1 . . . . 439 LYS CA . 25481 1 109 . 1 1 31 31 LYS CB C 13 27.82 0.4 . 1 . . . . 439 LYS CB . 25481 1 110 . 1 1 31 31 LYS N N 15 123.60 0.4 . 1 . . . . 439 LYS N . 25481 1 111 . 1 1 32 32 VAL H H 1 7.80 0.02 . 1 . . . . 440 VAL H . 25481 1 112 . 1 1 32 32 VAL CA C 13 58.03 0.4 . 1 . . . . 440 VAL CA . 25481 1 113 . 1 1 32 32 VAL CB C 13 31.58 0.4 . 1 . . . . 440 VAL CB . 25481 1 114 . 1 1 32 32 VAL N N 15 118.66 0.4 . 1 . . . . 440 VAL N . 25481 1 115 . 1 1 33 33 PHE H H 1 9.06 0.02 . 1 . . . . 441 PHE H . 25481 1 116 . 1 1 33 33 PHE CA C 13 53.75 0.4 . 1 . . . . 441 PHE CA . 25481 1 117 . 1 1 33 33 PHE CB C 13 39.97 0.4 . 1 . . . . 441 PHE CB . 25481 1 118 . 1 1 33 33 PHE N N 15 123.79 0.4 . 1 . . . . 441 PHE N . 25481 1 119 . 1 1 34 34 PHE H H 1 7.88 0.02 . 1 . . . . 442 PHE H . 25481 1 120 . 1 1 34 34 PHE CA C 13 57.53 0.4 . 1 . . . . 442 PHE CA . 25481 1 121 . 1 1 34 34 PHE N N 15 119.53 0.4 . 1 . . . . 442 PHE N . 25481 1 122 . 1 1 35 35 GLY H H 1 7.57 0.02 . 1 . . . . 443 GLY H . 25481 1 123 . 1 1 35 35 GLY CA C 13 44.43 0.4 . 1 . . . . 443 GLY CA . 25481 1 124 . 1 1 35 35 GLY N N 15 116.74 0.4 . 1 . . . . 443 GLY N . 25481 1 125 . 1 1 36 36 GLY H H 1 8.38 0.02 . 1 . . . . 444 GLY H . 25481 1 126 . 1 1 36 36 GLY CA C 13 42.21 0.4 . 1 . . . . 444 GLY CA . 25481 1 127 . 1 1 36 36 GLY N N 15 108.46 0.4 . 1 . . . . 444 GLY N . 25481 1 128 . 1 1 37 37 GLN H H 1 7.81 0.02 . 1 . . . . 445 GLN H . 25481 1 129 . 1 1 37 37 GLN CA C 13 52.27 0.4 . 1 . . . . 445 GLN CA . 25481 1 130 . 1 1 37 37 GLN CB C 13 29.11 0.4 . 1 . . . . 445 GLN CB . 25481 1 131 . 1 1 37 37 GLN N N 15 121.03 0.4 . 1 . . . . 445 GLN N . 25481 1 132 . 1 1 38 38 GLU H H 1 7.70 0.02 . 1 . . . . 446 GLU H . 25481 1 133 . 1 1 38 38 GLU CA C 13 51.60 0.4 . 1 . . . . 446 GLU CA . 25481 1 134 . 1 1 38 38 GLU CB C 13 30.78 0.4 . 1 . . . . 446 GLU CB . 25481 1 135 . 1 1 38 38 GLU N N 15 122.78 0.4 . 1 . . . . 446 GLU N . 25481 1 136 . 1 1 39 39 PHE H H 1 8.62 0.02 . 1 . . . . 447 PHE H . 25481 1 137 . 1 1 39 39 PHE CA C 13 53.44 0.4 . 1 . . . . 447 PHE CA . 25481 1 138 . 1 1 39 39 PHE CB C 13 39.99 0.4 . 1 . . . . 447 PHE CB . 25481 1 139 . 1 1 39 39 PHE N N 15 123.37 0.4 . 1 . . . . 447 PHE N . 25481 1 140 . 1 1 40 40 ARG H H 1 8.25 0.02 . 1 . . . . 448 ARG H . 25481 1 141 . 1 1 40 40 ARG CA C 13 51.14 0.4 . 1 . . . . 448 ARG CA . 25481 1 142 . 1 1 40 40 ARG CB C 13 31.23 0.4 . 1 . . . . 448 ARG CB . 25481 1 143 . 1 1 40 40 ARG N N 15 119.07 0.4 . 1 . . . . 448 ARG N . 25481 1 144 . 1 1 41 41 THR H H 1 7.91 0.02 . 1 . . . . 449 THR H . 25481 1 145 . 1 1 41 41 THR CA C 13 57.87 0.4 . 1 . . . . 449 THR CA . 25481 1 146 . 1 1 41 41 THR CB C 13 69.38 0.4 . 1 . . . . 449 THR CB . 25481 1 147 . 1 1 41 41 THR N N 15 113.24 0.4 . 1 . . . . 449 THR N . 25481 1 148 . 1 1 42 42 GLY H H 1 8.49 0.02 . 1 . . . . 450 GLY H . 25481 1 149 . 1 1 42 42 GLY CA C 13 41.58 0.4 . 1 . . . . 450 GLY CA . 25481 1 150 . 1 1 42 42 GLY N N 15 105.49 0.4 . 1 . . . . 450 GLY N . 25481 1 151 . 1 1 43 43 VAL H H 1 7.69 0.02 . 1 . . . . 451 VAL H . 25481 1 152 . 1 1 43 43 VAL CA C 13 58.93 0.4 . 1 . . . . 451 VAL CA . 25481 1 153 . 1 1 43 43 VAL CB C 13 29.17 0.4 . 1 . . . . 451 VAL CB . 25481 1 154 . 1 1 43 43 VAL N N 15 120.81 0.4 . 1 . . . . 451 VAL N . 25481 1 155 . 1 1 44 44 VAL H H 1 8.04 0.02 . 1 . . . . 452 VAL H . 25481 1 156 . 1 1 44 44 VAL CA C 13 58.92 0.4 . 1 . . . . 452 VAL CA . 25481 1 157 . 1 1 44 44 VAL CB C 13 27.75 0.4 . 1 . . . . 452 VAL CB . 25481 1 158 . 1 1 44 44 VAL N N 15 129.20 0.4 . 1 . . . . 452 VAL N . 25481 1 159 . 1 1 45 45 TRP H H 1 7.29 0.02 . 1 . . . . 453 TRP H . 25481 1 160 . 1 1 45 45 TRP CA C 13 55.06 0.4 . 1 . . . . 453 TRP CA . 25481 1 161 . 1 1 45 45 TRP CB C 13 26.64 0.4 . 1 . . . . 453 TRP CB . 25481 1 162 . 1 1 45 45 TRP N N 15 127.85 0.4 . 1 . . . . 453 TRP N . 25481 1 163 . 1 1 46 46 ASN H H 1 10.12 0.02 . 1 . . . . 454 ASN H . 25481 1 164 . 1 1 46 46 ASN CA C 13 50.82 0.4 . 1 . . . . 454 ASN CA . 25481 1 165 . 1 1 46 46 ASN CB C 13 34.84 0.4 . 1 . . . . 454 ASN CB . 25481 1 166 . 1 1 46 46 ASN N N 15 123.91 0.4 . 1 . . . . 454 ASN N . 25481 1 167 . 1 1 47 47 ASN H H 1 8.89 0.02 . 1 . . . . 455 ASN H . 25481 1 168 . 1 1 47 47 ASN CA C 13 50.54 0.4 . 1 . . . . 455 ASN CA . 25481 1 169 . 1 1 47 47 ASN CB C 13 38.81 0.4 . 1 . . . . 455 ASN CB . 25481 1 170 . 1 1 47 47 ASN N N 15 117.81 0.4 . 1 . . . . 455 ASN N . 25481 1 171 . 1 1 48 48 ASN H H 1 8.81 0.02 . 1 . . . . 456 ASN H . 25481 1 172 . 1 1 48 48 ASN CA C 13 51.14 0.4 . 1 . . . . 456 ASN CA . 25481 1 173 . 1 1 48 48 ASN CB C 13 36.96 0.4 . 1 . . . . 456 ASN CB . 25481 1 174 . 1 1 48 48 ASN N N 15 124.48 0.4 . 1 . . . . 456 ASN N . 25481 1 175 . 1 1 49 49 ASN H H 1 8.31 0.02 . 1 . . . . 457 ASN H . 25481 1 176 . 1 1 49 49 ASN CA C 13 48.41 0.4 . 1 . . . . 457 ASN CA . 25481 1 177 . 1 1 49 49 ASN CB C 13 37.92 0.4 . 1 . . . . 457 ASN CB . 25481 1 178 . 1 1 49 49 ASN N N 15 116.76 0.4 . 1 . . . . 457 ASN N . 25481 1 179 . 1 1 50 50 PRO CA C 13 60.65 0.4 . 1 . . . . 458 PRO CA . 25481 1 180 . 1 1 50 50 PRO CB C 13 29.58 0.4 . 1 . . . . 458 PRO CB . 25481 1 181 . 1 1 51 51 ARG H H 1 6.79 0.02 . 1 . . . . 459 ARG H . 25481 1 182 . 1 1 51 51 ARG CA C 13 52.52 0.4 . 1 . . . . 459 ARG CA . 25481 1 183 . 1 1 51 51 ARG CB C 13 30.33 0.4 . 1 . . . . 459 ARG CB . 25481 1 184 . 1 1 51 51 ARG N N 15 114.57 0.4 . 1 . . . . 459 ARG N . 25481 1 185 . 1 1 52 52 TRP H H 1 7.93 0.02 . 1 . . . . 460 TRP H . 25481 1 186 . 1 1 52 52 TRP CA C 13 55.69 0.4 . 1 . . . . 460 TRP CA . 25481 1 187 . 1 1 52 52 TRP CB C 13 26.54 0.4 . 1 . . . . 460 TRP CB . 25481 1 188 . 1 1 52 52 TRP N N 15 121.36 0.4 . 1 . . . . 460 TRP N . 25481 1 189 . 1 1 53 53 THR CA C 13 59.54 0.4 . 1 . . . . 461 THR CA . 25481 1 190 . 1 1 53 53 THR CB C 13 66.65 0.4 . 1 . . . . 461 THR CB . 25481 1 191 . 1 1 54 54 ASP H H 1 8.73 0.02 . 1 . . . . 462 ASP H . 25481 1 192 . 1 1 54 54 ASP CA C 13 53.03 0.4 . 1 . . . . 462 ASP CA . 25481 1 193 . 1 1 54 54 ASP CB C 13 39.25 0.4 . 1 . . . . 462 ASP CB . 25481 1 194 . 1 1 54 54 ASP N N 15 120.59 0.4 . 1 . . . . 462 ASP N . 25481 1 195 . 1 1 55 55 LYS H H 1 8.17 0.02 . 1 . . . . 463 LYS H . 25481 1 196 . 1 1 55 55 LYS CA C 13 52.90 0.4 . 1 . . . . 463 LYS CA . 25481 1 197 . 1 1 55 55 LYS CB C 13 31.37 0.4 . 1 . . . . 463 LYS CB . 25481 1 198 . 1 1 55 55 LYS N N 15 122.20 0.4 . 1 . . . . 463 LYS N . 25481 1 199 . 1 1 56 56 MET H H 1 8.78 0.02 . 1 . . . . 464 MET H . 25481 1 200 . 1 1 56 56 MET CA C 13 52.06 0.4 . 1 . . . . 464 MET CA . 25481 1 201 . 1 1 56 56 MET CB C 13 31.17 0.4 . 1 . . . . 464 MET CB . 25481 1 202 . 1 1 56 56 MET N N 15 124.73 0.4 . 1 . . . . 464 MET N . 25481 1 203 . 1 1 57 57 ASP H H 1 7.65 0.02 . 1 . . . . 465 ASP H . 25481 1 204 . 1 1 57 57 ASP CA C 13 50.49 0.4 . 1 . . . . 465 ASP CA . 25481 1 205 . 1 1 57 57 ASP CB C 13 40.03 0.4 . 1 . . . . 465 ASP CB . 25481 1 206 . 1 1 57 57 ASP N N 15 123.32 0.4 . 1 . . . . 465 ASP N . 25481 1 207 . 1 1 58 58 PHE H H 1 8.81 0.02 . 1 . . . . 466 PHE H . 25481 1 208 . 1 1 58 58 PHE CA C 13 50.44 0.4 . 1 . . . . 466 PHE CA . 25481 1 209 . 1 1 58 58 PHE CB C 13 39.30 0.4 . 1 . . . . 466 PHE CB . 25481 1 210 . 1 1 58 58 PHE N N 15 123.78 0.4 . 1 . . . . 466 PHE N . 25481 1 211 . 1 1 59 59 GLU H H 1 8.76 0.02 . 1 . . . . 467 GLU H . 25481 1 212 . 1 1 59 59 GLU CA C 13 50.47 0.4 . 1 . . . . 467 GLU CA . 25481 1 213 . 1 1 59 59 GLU CB C 13 25.40 0.4 . 1 . . . . 467 GLU CB . 25481 1 214 . 1 1 59 59 GLU N N 15 123.36 0.4 . 1 . . . . 467 GLU N . 25481 1 215 . 1 1 60 60 ASN H H 1 8.08 0.02 . 1 . . . . 468 ASN H . 25481 1 216 . 1 1 60 60 ASN CA C 13 53.32 0.4 . 1 . . . . 468 ASN CA . 25481 1 217 . 1 1 60 60 ASN CB C 13 34.35 0.4 . 1 . . . . 468 ASN CB . 25481 1 218 . 1 1 60 60 ASN N N 15 117.55 0.4 . 1 . . . . 468 ASN N . 25481 1 219 . 1 1 61 61 VAL H H 1 8.30 0.02 . 1 . . . . 469 VAL H . 25481 1 220 . 1 1 61 61 VAL CA C 13 58.07 0.4 . 1 . . . . 469 VAL CA . 25481 1 221 . 1 1 61 61 VAL CB C 13 31.68 0.4 . 1 . . . . 469 VAL CB . 25481 1 222 . 1 1 61 61 VAL N N 15 123.31 0.4 . 1 . . . . 469 VAL N . 25481 1 223 . 1 1 62 62 LEU H H 1 8.27 0.02 . 1 . . . . 470 LEU H . 25481 1 224 . 1 1 62 62 LEU CA C 13 50.14 0.4 . 1 . . . . 470 LEU CA . 25481 1 225 . 1 1 62 62 LEU N N 15 126.59 0.4 . 1 . . . . 470 LEU N . 25481 1 226 . 1 1 65 65 THR H H 1 6.74 0.02 . 1 . . . . 473 THR H . 25481 1 227 . 1 1 65 65 THR CA C 13 59.21 0.4 . 1 . . . . 473 THR CA . 25481 1 228 . 1 1 65 65 THR CB C 13 67.51 0.4 . 1 . . . . 473 THR CB . 25481 1 229 . 1 1 65 65 THR N N 15 108.72 0.4 . 1 . . . . 473 THR N . 25481 1 230 . 1 1 66 66 GLY H H 1 7.58 0.02 . 1 . . . . 474 GLY H . 25481 1 231 . 1 1 66 66 GLY CA C 13 42.92 0.4 . 1 . . . . 474 GLY CA . 25481 1 232 . 1 1 66 66 GLY N N 15 109.36 0.4 . 1 . . . . 474 GLY N . 25481 1 233 . 1 1 67 67 GLY H H 1 7.39 0.02 . 1 . . . . 475 GLY H . 25481 1 234 . 1 1 67 67 GLY CA C 13 41.63 0.4 . 1 . . . . 475 GLY CA . 25481 1 235 . 1 1 67 67 GLY N N 15 106.89 0.4 . 1 . . . . 475 GLY N . 25481 1 236 . 1 1 68 68 PRO CA C 13 59.77 0.4 . 1 . . . . 476 PRO CA . 25481 1 237 . 1 1 68 68 PRO CB C 13 31.69 0.4 . 1 . . . . 476 PRO CB . 25481 1 238 . 1 1 69 69 LEU H H 1 8.35 0.02 . 1 . . . . 477 LEU H . 25481 1 239 . 1 1 69 69 LEU CA C 13 52.36 0.4 . 1 . . . . 477 LEU CA . 25481 1 240 . 1 1 69 69 LEU CB C 13 41.82 0.4 . 1 . . . . 477 LEU CB . 25481 1 241 . 1 1 69 69 LEU N N 15 120.10 0.4 . 1 . . . . 477 LEU N . 25481 1 242 . 1 1 70 70 ARG H H 1 8.69 0.02 . 1 . . . . 478 ARG H . 25481 1 243 . 1 1 70 70 ARG CA C 13 51.47 0.4 . 1 . . . . 478 ARG CA . 25481 1 244 . 1 1 70 70 ARG CB C 13 30.65 0.4 . 1 . . . . 478 ARG CB . 25481 1 245 . 1 1 70 70 ARG N N 15 131.46 0.4 . 1 . . . . 478 ARG N . 25481 1 246 . 1 1 71 71 VAL H H 1 8.55 0.02 . 1 . . . . 479 VAL H . 25481 1 247 . 1 1 71 71 VAL CA C 13 58.75 0.4 . 1 . . . . 479 VAL CA . 25481 1 248 . 1 1 71 71 VAL CB C 13 31.11 0.4 . 1 . . . . 479 VAL CB . 25481 1 249 . 1 1 71 71 VAL N N 15 125.73 0.4 . 1 . . . . 479 VAL N . 25481 1 250 . 1 1 72 72 GLN H H 1 9.03 0.02 . 1 . . . . 480 GLN H . 25481 1 251 . 1 1 72 72 GLN CA C 13 50.83 0.4 . 1 . . . . 480 GLN CA . 25481 1 252 . 1 1 72 72 GLN CB C 13 30.11 0.4 . 1 . . . . 480 GLN CB . 25481 1 253 . 1 1 72 72 GLN N N 15 123.02 0.4 . 1 . . . . 480 GLN N . 25481 1 254 . 1 1 73 73 VAL H H 1 7.93 0.02 . 1 . . . . 481 VAL H . 25481 1 255 . 1 1 73 73 VAL CA C 13 57.99 0.4 . 1 . . . . 481 VAL CA . 25481 1 256 . 1 1 73 73 VAL CB C 13 29.76 0.4 . 1 . . . . 481 VAL CB . 25481 1 257 . 1 1 73 73 VAL N N 15 121.36 0.4 . 1 . . . . 481 VAL N . 25481 1 258 . 1 1 74 74 TRP H H 1 8.63 0.02 . 1 . . . . 482 TRP H . 25481 1 259 . 1 1 74 74 TRP CA C 13 52.93 0.4 . 1 . . . . 482 TRP CA . 25481 1 260 . 1 1 74 74 TRP CB C 13 29.23 0.4 . 1 . . . . 482 TRP CB . 25481 1 261 . 1 1 74 74 TRP N N 15 128.99 0.4 . 1 . . . . 482 TRP N . 25481 1 262 . 1 1 75 75 ASP H H 1 8.98 0.02 . 1 . . . . 483 ASP H . 25481 1 263 . 1 1 75 75 ASP CA C 13 49.34 0.4 . 1 . . . . 483 ASP CA . 25481 1 264 . 1 1 75 75 ASP CB C 13 40.50 0.4 . 1 . . . . 483 ASP CB . 25481 1 265 . 1 1 75 75 ASP N N 15 118.74 0.4 . 1 . . . . 483 ASP N . 25481 1 266 . 1 1 76 76 ALA H H 1 9.33 0.02 . 1 . . . . 484 ALA H . 25481 1 267 . 1 1 76 76 ALA CA C 13 50.27 0.4 . 1 . . . . 484 ALA CA . 25481 1 268 . 1 1 76 76 ALA CB C 13 16.65 0.4 . 1 . . . . 484 ALA CB . 25481 1 269 . 1 1 76 76 ALA N N 15 130.04 0.4 . 1 . . . . 484 ALA N . 25481 1 270 . 1 1 77 77 ASP H H 1 8.27 0.02 . 1 . . . . 485 ASP H . 25481 1 271 . 1 1 77 77 ASP CA C 13 50.38 0.4 . 1 . . . . 485 ASP CA . 25481 1 272 . 1 1 77 77 ASP CB C 13 41.34 0.4 . 1 . . . . 485 ASP CB . 25481 1 273 . 1 1 77 77 ASP N N 15 121.56 0.4 . 1 . . . . 485 ASP N . 25481 1 274 . 1 1 78 78 ALA H H 1 8.46 0.02 . 1 . . . . 486 ALA H . 25481 1 275 . 1 1 78 78 ALA CA C 13 51.42 0.4 . 1 . . . . 486 ALA CA . 25481 1 276 . 1 1 78 78 ALA CB C 13 15.70 0.4 . 1 . . . . 486 ALA CB . 25481 1 277 . 1 1 78 78 ALA N N 15 127.33 0.4 . 1 . . . . 486 ALA N . 25481 1 278 . 1 1 79 79 GLY H H 1 8.23 0.02 . 1 . . . . 487 GLY H . 25481 1 279 . 1 1 79 79 GLY CA C 13 42.48 0.4 . 1 . . . . 487 GLY CA . 25481 1 280 . 1 1 79 79 GLY N N 15 106.92 0.4 . 1 . . . . 487 GLY N . 25481 1 281 . 1 1 80 80 ALA H H 1 7.64 0.02 . 1 . . . . 488 ALA H . 25481 1 282 . 1 1 80 80 ALA CA C 13 49.46 0.4 . 1 . . . . 488 ALA CA . 25481 1 283 . 1 1 80 80 ALA CB C 13 16.66 0.4 . 1 . . . . 488 ALA CB . 25481 1 284 . 1 1 80 80 ALA N N 15 123.43 0.4 . 1 . . . . 488 ALA N . 25481 1 285 . 1 1 81 81 ASP H H 1 7.78 0.02 . 1 . . . . 489 ASP H . 25481 1 286 . 1 1 81 81 ASP CA C 13 51.28 0.4 . 1 . . . . 489 ASP CA . 25481 1 287 . 1 1 81 81 ASP CB C 13 38.43 0.4 . 1 . . . . 489 ASP CB . 25481 1 288 . 1 1 81 81 ASP N N 15 119.43 0.4 . 1 . . . . 489 ASP N . 25481 1 289 . 1 1 82 82 ASP H H 1 7.80 0.02 . 1 . . . . 490 ASP H . 25481 1 290 . 1 1 82 82 ASP CA C 13 52.28 0.4 . 1 . . . . 490 ASP CA . 25481 1 291 . 1 1 82 82 ASP CB C 13 38.88 0.4 . 1 . . . . 490 ASP CB . 25481 1 292 . 1 1 82 82 ASP N N 15 122.19 0.4 . 1 . . . . 490 ASP N . 25481 1 293 . 1 1 83 83 ASP H H 1 8.23 0.02 . 1 . . . . 491 ASP H . 25481 1 294 . 1 1 83 83 ASP CA C 13 50.66 0.4 . 1 . . . . 491 ASP CA . 25481 1 295 . 1 1 83 83 ASP CB C 13 41.68 0.4 . 1 . . . . 491 ASP CB . 25481 1 296 . 1 1 83 83 ASP N N 15 119.84 0.4 . 1 . . . . 491 ASP N . 25481 1 297 . 1 1 84 84 LEU H H 1 7.89 0.02 . 1 . . . . 492 LEU H . 25481 1 298 . 1 1 84 84 LEU CA C 13 50.62 0.4 . 1 . . . . 492 LEU CA . 25481 1 299 . 1 1 84 84 LEU CB C 13 41.65 0.4 . 1 . . . . 492 LEU CB . 25481 1 300 . 1 1 84 84 LEU N N 15 127.27 0.4 . 1 . . . . 492 LEU N . 25481 1 301 . 1 1 85 85 LEU H H 1 8.75 0.02 . 1 . . . . 493 LEU H . 25481 1 302 . 1 1 85 85 LEU CA C 13 51.58 0.4 . 1 . . . . 493 LEU CA . 25481 1 303 . 1 1 85 85 LEU CB C 13 41.57 0.4 . 1 . . . . 493 LEU CB . 25481 1 304 . 1 1 85 85 LEU N N 15 129.78 0.4 . 1 . . . . 493 LEU N . 25481 1 305 . 1 1 86 86 GLY H H 1 6.78 0.02 . 1 . . . . 494 GLY H . 25481 1 306 . 1 1 86 86 GLY CA C 13 42.62 0.4 . 1 . . . . 494 GLY CA . 25481 1 307 . 1 1 86 86 GLY N N 15 103.24 0.4 . 1 . . . . 494 GLY N . 25481 1 308 . 1 1 87 87 SER H H 1 8.01 0.02 . 1 . . . . 495 SER H . 25481 1 309 . 1 1 87 87 SER CA C 13 54.19 0.4 . 1 . . . . 495 SER CA . 25481 1 310 . 1 1 87 87 SER CB C 13 63.27 0.4 . 1 . . . . 495 SER CB . 25481 1 311 . 1 1 87 87 SER N N 15 112.56 0.4 . 1 . . . . 495 SER N . 25481 1 312 . 1 1 88 88 CYS H H 1 8.59 0.02 . 1 . . . . 496 CYS H . 25481 1 313 . 1 1 88 88 CYS CA C 13 52.04 0.4 . 1 . . . . 496 CYS CA . 25481 1 314 . 1 1 88 88 CYS CB C 13 41.68 0.4 . 1 . . . . 496 CYS CB . 25481 1 315 . 1 1 88 88 CYS N N 15 118.86 0.4 . 1 . . . . 496 CYS N . 25481 1 316 . 1 1 89 89 ASP H H 1 8.31 0.02 . 1 . . . . 497 ASP H . 25481 1 317 . 1 1 89 89 ASP CA C 13 49.84 0.4 . 1 . . . . 497 ASP CA . 25481 1 318 . 1 1 89 89 ASP CB C 13 40.03 0.4 . 1 . . . . 497 ASP CB . 25481 1 319 . 1 1 89 89 ASP N N 15 122.39 0.4 . 1 . . . . 497 ASP N . 25481 1 320 . 1 1 90 90 ARG H H 1 8.94 0.02 . 1 . . . . 498 ARG H . 25481 1 321 . 1 1 90 90 ARG CA C 13 49.93 0.4 . 1 . . . . 498 ARG CA . 25481 1 322 . 1 1 90 90 ARG CB C 13 31.47 0.4 . 1 . . . . 498 ARG CB . 25481 1 323 . 1 1 90 90 ARG N N 15 121.55 0.4 . 1 . . . . 498 ARG N . 25481 1 324 . 1 1 91 91 SER H H 1 8.41 0.02 . 1 . . . . 499 SER H . 25481 1 325 . 1 1 91 91 SER CA C 13 53.72 0.4 . 1 . . . . 499 SER CA . 25481 1 326 . 1 1 91 91 SER N N 15 121.06 0.4 . 1 . . . . 499 SER N . 25481 1 327 . 1 1 92 92 PRO CA C 13 59.20 0.4 . 1 . . . . 500 PRO CA . 25481 1 328 . 1 1 92 92 PRO CB C 13 27.79 0.4 . 1 . . . . 500 PRO CB . 25481 1 329 . 1 1 93 93 HIS H H 1 7.80 0.02 . 1 . . . . 501 HIS H . 25481 1 330 . 1 1 93 93 HIS CA C 13 51.15 0.4 . 1 . . . . 501 HIS CA . 25481 1 331 . 1 1 93 93 HIS CB C 13 29.25 0.4 . 1 . . . . 501 HIS CB . 25481 1 332 . 1 1 93 93 HIS N N 15 121.53 0.4 . 1 . . . . 501 HIS N . 25481 1 333 . 1 1 94 94 SER H H 1 8.00 0.02 . 1 . . . . 502 SER H . 25481 1 334 . 1 1 94 94 SER CA C 13 57.56 0.4 . 1 . . . . 502 SER CA . 25481 1 335 . 1 1 94 94 SER CB C 13 61.55 0.4 . 1 . . . . 502 SER CB . 25481 1 336 . 1 1 94 94 SER N N 15 112.24 0.4 . 1 . . . . 502 SER N . 25481 1 337 . 1 1 95 95 GLY H H 1 8.93 0.02 . 1 . . . . 503 GLY H . 25481 1 338 . 1 1 95 95 GLY CA C 13 41.49 0.4 . 1 . . . . 503 GLY CA . 25481 1 339 . 1 1 95 95 GLY N N 15 115.03 0.4 . 1 . . . . 503 GLY N . 25481 1 340 . 1 1 96 96 PHE H H 1 7.71 0.02 . 1 . . . . 504 PHE H . 25481 1 341 . 1 1 96 96 PHE CA C 13 53.90 0.4 . 1 . . . . 504 PHE CA . 25481 1 342 . 1 1 96 96 PHE CB C 13 37.59 0.4 . 1 . . . . 504 PHE CB . 25481 1 343 . 1 1 96 96 PHE N N 15 121.83 0.4 . 1 . . . . 504 PHE N . 25481 1 344 . 1 1 97 97 HIS H H 1 7.73 0.02 . 1 . . . . 505 HIS H . 25481 1 345 . 1 1 97 97 HIS CA C 13 51.96 0.4 . 1 . . . . 505 HIS CA . 25481 1 346 . 1 1 97 97 HIS CB C 13 31.19 0.4 . 1 . . . . 505 HIS CB . 25481 1 347 . 1 1 97 97 HIS N N 15 124.37 0.4 . 1 . . . . 505 HIS N . 25481 1 348 . 1 1 98 98 GLU H H 1 7.91 0.02 . 1 . . . . 506 GLU H . 25481 1 349 . 1 1 98 98 GLU CA C 13 52.57 0.4 . 1 . . . . 506 GLU CA . 25481 1 350 . 1 1 98 98 GLU CB C 13 28.14 0.4 . 1 . . . . 506 GLU CB . 25481 1 351 . 1 1 98 98 GLU N N 15 120.14 0.4 . 1 . . . . 506 GLU N . 25481 1 352 . 1 1 99 99 VAL H H 1 8.55 0.02 . 1 . . . . 507 VAL H . 25481 1 353 . 1 1 99 99 VAL CA C 13 58.72 0.4 . 1 . . . . 507 VAL CA . 25481 1 354 . 1 1 99 99 VAL CB C 13 31.34 0.4 . 1 . . . . 507 VAL CB . 25481 1 355 . 1 1 99 99 VAL N N 15 125.18 0.4 . 1 . . . . 507 VAL N . 25481 1 356 . 1 1 100 100 THR H H 1 7.78 0.02 . 1 . . . . 508 THR H . 25481 1 357 . 1 1 100 100 THR CA C 13 59.13 0.4 . 1 . . . . 508 THR CA . 25481 1 358 . 1 1 100 100 THR CB C 13 68.15 0.4 . 1 . . . . 508 THR CB . 25481 1 359 . 1 1 100 100 THR N N 15 122.20 0.4 . 1 . . . . 508 THR N . 25481 1 360 . 1 1 101 101 CYS H H 1 9.12 0.02 . 1 . . . . 509 CYS H . 25481 1 361 . 1 1 101 101 CYS CA C 13 51.52 0.4 . 1 . . . . 509 CYS CA . 25481 1 362 . 1 1 101 101 CYS CB C 13 39.30 0.4 . 1 . . . . 509 CYS CB . 25481 1 363 . 1 1 101 101 CYS N N 15 124.37 0.4 . 1 . . . . 509 CYS N . 25481 1 364 . 1 1 102 102 GLU H H 1 8.55 0.02 . 1 . . . . 510 GLU H . 25481 1 365 . 1 1 102 102 GLU CA C 13 54.14 0.4 . 1 . . . . 510 GLU CA . 25481 1 366 . 1 1 102 102 GLU CB C 13 26.59 0.4 . 1 . . . . 510 GLU CB . 25481 1 367 . 1 1 102 102 GLU N N 15 125.18 0.4 . 1 . . . . 510 GLU N . 25481 1 368 . 1 1 103 103 LEU H H 1 8.21 0.02 . 1 . . . . 511 LEU H . 25481 1 369 . 1 1 103 103 LEU CA C 13 51.01 0.4 . 1 . . . . 511 LEU CA . 25481 1 370 . 1 1 103 103 LEU CB C 13 39.59 0.4 . 1 . . . . 511 LEU CB . 25481 1 371 . 1 1 103 103 LEU N N 15 125.81 0.4 . 1 . . . . 511 LEU N . 25481 1 372 . 1 1 104 104 ASN H H 1 8.39 0.02 . 1 . . . . 512 ASN H . 25481 1 373 . 1 1 104 104 ASN CA C 13 53.96 0.4 . 1 . . . . 512 ASN CA . 25481 1 374 . 1 1 104 104 ASN CB C 13 34.60 0.4 . 1 . . . . 512 ASN CB . 25481 1 375 . 1 1 104 104 ASN N N 15 119.18 0.4 . 1 . . . . 512 ASN N . 25481 1 376 . 1 1 105 105 HIS H H 1 6.85 0.02 . 1 . . . . 513 HIS H . 25481 1 377 . 1 1 105 105 HIS CA C 13 52.86 0.4 . 1 . . . . 513 HIS CA . 25481 1 378 . 1 1 105 105 HIS CB C 13 28.29 0.4 . 1 . . . . 513 HIS CB . 25481 1 379 . 1 1 105 105 HIS N N 15 112.68 0.4 . 1 . . . . 513 HIS N . 25481 1 380 . 1 1 106 106 GLY H H 1 8.20 0.02 . 1 . . . . 514 GLY H . 25481 1 381 . 1 1 106 106 GLY CA C 13 43.15 0.4 . 1 . . . . 514 GLY CA . 25481 1 382 . 1 1 106 106 GLY N N 15 111.62 0.4 . 1 . . . . 514 GLY N . 25481 1 383 . 1 1 107 107 ARG H H 1 8.04 0.02 . 1 . . . . 515 ARG H . 25481 1 384 . 1 1 107 107 ARG CA C 13 51.79 0.4 . 1 . . . . 515 ARG CA . 25481 1 385 . 1 1 107 107 ARG CB C 13 29.27 0.4 . 1 . . . . 515 ARG CB . 25481 1 386 . 1 1 107 107 ARG N N 15 112.97 0.4 . 1 . . . . 515 ARG N . 25481 1 387 . 1 1 108 108 VAL H H 1 8.42 0.02 . 1 . . . . 516 VAL H . 25481 1 388 . 1 1 108 108 VAL CA C 13 56.63 0.4 . 1 . . . . 516 VAL CA . 25481 1 389 . 1 1 108 108 VAL CB C 13 32.98 0.4 . 1 . . . . 516 VAL CB . 25481 1 390 . 1 1 108 108 VAL N N 15 117.97 0.4 . 1 . . . . 516 VAL N . 25481 1 391 . 1 1 109 109 LYS H H 1 9.16 0.02 . 1 . . . . 517 LYS H . 25481 1 392 . 1 1 109 109 LYS CA C 13 51.94 0.4 . 1 . . . . 517 LYS CA . 25481 1 393 . 1 1 109 109 LYS CB C 13 34.11 0.4 . 1 . . . . 517 LYS CB . 25481 1 394 . 1 1 109 109 LYS N N 15 127.51 0.4 . 1 . . . . 517 LYS N . 25481 1 395 . 1 1 110 110 PHE H H 1 7.89 0.02 . 1 . . . . 518 PHE H . 25481 1 396 . 1 1 110 110 PHE CA C 13 53.53 0.4 . 1 . . . . 518 PHE CA . 25481 1 397 . 1 1 110 110 PHE CB C 13 36.97 0.4 . 1 . . . . 518 PHE CB . 25481 1 398 . 1 1 110 110 PHE N N 15 113.25 0.4 . 1 . . . . 518 PHE N . 25481 1 399 . 1 1 111 111 SER H H 1 8.67 0.02 . 1 . . . . 519 SER H . 25481 1 400 . 1 1 111 111 SER CA C 13 53.33 0.4 . 1 . . . . 519 SER CA . 25481 1 401 . 1 1 111 111 SER CB C 13 64.03 0.4 . 1 . . . . 519 SER CB . 25481 1 402 . 1 1 111 111 SER N N 15 114.62 0.4 . 1 . . . . 519 SER N . 25481 1 403 . 1 1 112 112 TYR H H 1 8.29 0.02 . 1 . . . . 520 TYR H . 25481 1 404 . 1 1 112 112 TYR CA C 13 53.31 0.4 . 1 . . . . 520 TYR CA . 25481 1 405 . 1 1 112 112 TYR CB C 13 39.95 0.4 . 1 . . . . 520 TYR CB . 25481 1 406 . 1 1 112 112 TYR N N 15 115.94 0.4 . 1 . . . . 520 TYR N . 25481 1 407 . 1 1 113 113 HIS H H 1 8.79 0.02 . 1 . . . . 521 HIS H . 25481 1 408 . 1 1 113 113 HIS CA C 13 50.56 0.4 . 1 . . . . 521 HIS CA . 25481 1 409 . 1 1 113 113 HIS CB C 13 31.13 0.4 . 1 . . . . 521 HIS CB . 25481 1 410 . 1 1 113 113 HIS N N 15 119.90 0.4 . 1 . . . . 521 HIS N . 25481 1 411 . 1 1 114 114 ALA H H 1 8.82 0.02 . 1 . . . . 522 ALA H . 25481 1 412 . 1 1 114 114 ALA CA C 13 47.58 0.4 . 1 . . . . 522 ALA CA . 25481 1 413 . 1 1 114 114 ALA CB C 13 17.58 0.4 . 1 . . . . 522 ALA CB . 25481 1 414 . 1 1 114 114 ALA N N 15 130.67 0.4 . 1 . . . . 522 ALA N . 25481 1 415 . 1 1 115 115 LYS H H 1 8.38 0.02 . 1 . . . . 523 LYS H . 25481 1 416 . 1 1 115 115 LYS CA C 13 52.47 0.4 . 1 . . . . 523 LYS CA . 25481 1 417 . 1 1 115 115 LYS CB C 13 32.04 0.4 . 1 . . . . 523 LYS CB . 25481 1 418 . 1 1 115 115 LYS N N 15 125.10 0.4 . 1 . . . . 523 LYS N . 25481 1 419 . 1 1 116 116 SER H H 1 8.00 0.02 . 1 . . . . 524 SER H . 25481 1 420 . 1 1 116 116 SER CA C 13 56.20 0.4 . 1 . . . . 524 SER CA . 25481 1 421 . 1 1 116 116 SER CB C 13 61.39 0.4 . 1 . . . . 524 SER CB . 25481 1 422 . 1 1 116 116 SER N N 15 125.33 0.4 . 1 . . . . 524 SER N . 25481 1 423 . 1 1 117 117 LEU H H 1 7.98 0.02 . 1 . . . . 525 LEU H . 25481 1 424 . 1 1 117 117 LEU CA C 13 51.89 0.4 . 1 . . . . 525 LEU CA . 25481 1 425 . 1 1 117 117 LEU CB C 13 39.19 0.4 . 1 . . . . 525 LEU CB . 25481 1 426 . 1 1 117 117 LEU N N 15 125.54 0.4 . 1 . . . . 525 LEU N . 25481 1 427 . 1 1 118 118 PRO CA C 13 60.00 0.4 . 1 . . . . 526 PRO CA . 25481 1 stop_ save_