data_15447 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15447 _Entry.Title ; 8F19F1 module pair from Fibronectin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-08-29 _Entry.Accession_date 2007-08-29 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Backbone NH to alpha proton chemical shifts in 1H-15N HSQC of the 8th and 9th type I modules from FN' _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.Entry_ID 1 Chris Millard . J. . 15447 2 Iain Campbell . D. . 15447 3 Ian Ellis . R. . 15447 4 Andrew Pickford . R. . 15447 5 Anna Schor . M. . 15447 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Oxford University' . 15447 2 . 'Portsmouth University' . 15447 3 . 'Dundee University' . 15447 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15447 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 83 15447 '1H chemical shifts' 90 15447 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 3 . . 2008-10-17 2007-08-29 update BMRB 'addition of related entry' 15447 2 . . 2008-07-03 2007-08-29 update BMRB 'complete entry citation' 15447 1 . . 2007-10-08 2007-08-29 original author 'original release' 15447 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15986 '89FnI-collagen complex' 15447 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15447 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17921136 _Citation.Full_citation . _Citation.Title 'The role of the fibronectin IGD motif in stimulating fibroblast migration' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 282 _Citation.Journal_issue 49 _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 35530 _Citation.Page_last 35535 _Citation.Year 2007 _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.Entry_ID _Citation_author.Citation_ID 1 Chris Millard . J. . 15447 1 2 Ian Ellis . R. . 15447 1 3 Andrew Pickford . R. . 15447 1 4 Ana Schor . M. . 15447 1 5 Seth Schor . L. . 15447 1 6 Iain Campbell . D. . 15447 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15447 _Assembly.ID 1 _Assembly.Name 'Fibronectin fragment' _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 . _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 8F19F1 1 $8F19F1 A . yes native no no . . . 15447 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 3 3 SG . 1 . 1 CYS 30 30 SG . . 487 CYS SG . . 514 CYS SG 15447 1 2 disulfide single . 1 . 1 CYS 28 28 SG . 1 . 1 CYS 40 40 SG . . 512 CYS SG . . 524 CYS SG 15447 1 3 disulfide single . 1 . 1 CYS 46 46 SG . 1 . 1 CYS 74 74 SG . . 530 CYS SG . . 558 CYS SG 15447 1 4 disulfide single . 1 . 1 CYS 72 72 SG . 1 . 1 CYS 84 84 SG . . 556 CYS SG . . 568 CYS SG 15447 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 1qbg . . 'solution NMR' 1.2 'FN module pair' 'A similarly folded N-terminal 1F12F1 module pair from fibronectin' 15447 1 yes PDB 2cku . . 'solution NMR' 1.5 'FN module pair' 'A similarly folded N-terminal 2F13F1 module pair from fibronectin' 15447 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Fibroblast migration - igd motif' 15447 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_8F19F1 _Entity.Sf_category entity _Entity.Sf_framecode 8F19F1 _Entity.Entry_ID 15447 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 8F19F1 _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 ; DQCIVDDITYNVNDTFHKKH EEGHMLNCTCFGQGRGRWKC DPVDQCQDSETGTFYQIGDS WEKYVHGVRYQCYCYGRGIG EWHCQPLQ ; _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 88 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 8F19F1 _Entity.Mutation R503K _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; 4 disulphides in total, all other thiols free. The residue 27 ASN is glycosylated. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15986 . 89FnI . . . . . 100.00 93 98.86 98.86 4.04e-57 . . . . 15447 1 2 no PDB 3EJH . "Crystal Structure Of The Fibronectin 8-9fni Domain Pair In Complex With A Type-I Collagen Peptide" . . . . . 100.00 93 98.86 98.86 4.04e-57 . . . . 15447 1 3 no PDB 3GXE . "Complex Of A Low Affinity Collagen Site With The Fibronectin 8-9fni Domain Pair" . . . . . 100.00 93 98.86 98.86 4.04e-57 . . . . 15447 1 4 no PDB 3M7P . "Fibronectin Fragment" . . . . . 100.00 308 98.86 100.00 1.00e-55 . . . . 15447 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Collagen binding' 15447 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 1 485 ASP . 15447 1 2 486 GLN . 15447 1 3 487 CYS . 15447 1 4 488 ILE . 15447 1 5 489 VAL . 15447 1 6 490 ASP . 15447 1 7 491 ASP . 15447 1 8 492 ILE . 15447 1 9 493 THR . 15447 1 10 494 TYR . 15447 1 11 495 ASN . 15447 1 12 496 VAL . 15447 1 13 497 ASN . 15447 1 14 498 ASP . 15447 1 15 499 THR . 15447 1 16 500 PHE . 15447 1 17 501 HIS . 15447 1 18 502 LYS . 15447 1 19 503 LYS . 15447 1 20 504 HIS . 15447 1 21 505 GLU . 15447 1 22 506 GLU . 15447 1 23 507 GLY . 15447 1 24 508 HIS . 15447 1 25 509 MET . 15447 1 26 510 LEU . 15447 1 27 511 ASN . 15447 1 28 512 CYS . 15447 1 29 513 THR . 15447 1 30 514 CYS . 15447 1 31 515 PHE . 15447 1 32 516 GLY . 15447 1 33 517 GLN . 15447 1 34 518 GLY . 15447 1 35 519 ARG . 15447 1 36 520 GLY . 15447 1 37 521 ARG . 15447 1 38 522 TRP . 15447 1 39 523 LYS . 15447 1 40 524 CYS . 15447 1 41 525 ASP . 15447 1 42 526 PRO . 15447 1 43 527 VAL . 15447 1 44 528 ASP . 15447 1 45 529 GLN . 15447 1 46 530 CYS . 15447 1 47 531 GLN . 15447 1 48 532 ASP . 15447 1 49 533 SER . 15447 1 50 534 GLU . 15447 1 51 535 THR . 15447 1 52 536 GLY . 15447 1 53 537 THR . 15447 1 54 538 PHE . 15447 1 55 539 TYR . 15447 1 56 540 GLN . 15447 1 57 541 ILE . 15447 1 58 542 GLY . 15447 1 59 543 ASP . 15447 1 60 544 SER . 15447 1 61 545 TRP . 15447 1 62 546 GLU . 15447 1 63 547 LYS . 15447 1 64 548 TYR . 15447 1 65 549 VAL . 15447 1 66 550 HIS . 15447 1 67 551 GLY . 15447 1 68 552 VAL . 15447 1 69 553 ARG . 15447 1 70 554 TYR . 15447 1 71 555 GLN . 15447 1 72 556 CYS . 15447 1 73 557 TYR . 15447 1 74 558 CYS . 15447 1 75 559 TYR . 15447 1 76 560 GLY . 15447 1 77 561 ARG . 15447 1 78 562 GLY . 15447 1 79 563 ILE . 15447 1 80 564 GLY . 15447 1 81 565 GLU . 15447 1 82 566 TRP . 15447 1 83 567 HIS . 15447 1 84 568 CYS . 15447 1 85 569 GLN . 15447 1 86 570 PRO . 15447 1 87 571 LEU . 15447 1 88 572 GLN . 15447 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 . ASP 1 1 15447 1 . GLN 2 2 15447 1 . CYS 3 3 15447 1 . ILE 4 4 15447 1 . VAL 5 5 15447 1 . ASP 6 6 15447 1 . ASP 7 7 15447 1 . ILE 8 8 15447 1 . THR 9 9 15447 1 . TYR 10 10 15447 1 . ASN 11 11 15447 1 . VAL 12 12 15447 1 . ASN 13 13 15447 1 . ASP 14 14 15447 1 . THR 15 15 15447 1 . PHE 16 16 15447 1 . HIS 17 17 15447 1 . LYS 18 18 15447 1 . LYS 19 19 15447 1 . HIS 20 20 15447 1 . GLU 21 21 15447 1 . GLU 22 22 15447 1 . GLY 23 23 15447 1 . HIS 24 24 15447 1 . MET 25 25 15447 1 . LEU 26 26 15447 1 . ASN 27 27 15447 1 . CYS 28 28 15447 1 . THR 29 29 15447 1 . CYS 30 30 15447 1 . PHE 31 31 15447 1 . GLY 32 32 15447 1 . GLN 33 33 15447 1 . GLY 34 34 15447 1 . ARG 35 35 15447 1 . GLY 36 36 15447 1 . ARG 37 37 15447 1 . TRP 38 38 15447 1 . LYS 39 39 15447 1 . CYS 40 40 15447 1 . ASP 41 41 15447 1 . PRO 42 42 15447 1 . VAL 43 43 15447 1 . ASP 44 44 15447 1 . GLN 45 45 15447 1 . CYS 46 46 15447 1 . GLN 47 47 15447 1 . ASP 48 48 15447 1 . SER 49 49 15447 1 . GLU 50 50 15447 1 . THR 51 51 15447 1 . GLY 52 52 15447 1 . THR 53 53 15447 1 . PHE 54 54 15447 1 . TYR 55 55 15447 1 . GLN 56 56 15447 1 . ILE 57 57 15447 1 . GLY 58 58 15447 1 . ASP 59 59 15447 1 . SER 60 60 15447 1 . TRP 61 61 15447 1 . GLU 62 62 15447 1 . LYS 63 63 15447 1 . TYR 64 64 15447 1 . VAL 65 65 15447 1 . HIS 66 66 15447 1 . GLY 67 67 15447 1 . VAL 68 68 15447 1 . ARG 69 69 15447 1 . TYR 70 70 15447 1 . GLN 71 71 15447 1 . CYS 72 72 15447 1 . TYR 73 73 15447 1 . CYS 74 74 15447 1 . TYR 75 75 15447 1 . GLY 76 76 15447 1 . ARG 77 77 15447 1 . GLY 78 78 15447 1 . ILE 79 79 15447 1 . GLY 80 80 15447 1 . GLU 81 81 15447 1 . TRP 82 82 15447 1 . HIS 83 83 15447 1 . CYS 84 84 15447 1 . GLN 85 85 15447 1 . PRO 86 86 15447 1 . LEU 87 87 15447 1 . GLN 88 88 15447 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 15447 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $8F19F1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15447 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 15447 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $8F19F1 . 'recombinant technology' 'Pichia pastoris' . . . Pichia pastoris X-33 . . . . . . . . . . . . . . . pPICZalpha . . . . . . 15447 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15447 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 8F19F1 [U-15N] . . 1 $8F19F1 . . 1 . . mM . . . . 15447 1 2 D2O [U-2H] . . . . . . 5 . . % . . . . 15447 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 15447 1 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 15447 1 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 15447 1 6 dioxane 'natural abundance' . . . . . . 1 . . mM . . . . 15447 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15447 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 8F19F1 'natural abundance' . . 1 $8F19F1 . . 1 . . mM . . . . 15447 2 2 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 15447 2 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 15447 2 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 15447 2 5 dioxane 'natural abundance' . . . . . . 1 . . mM . . . . 15447 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15447 _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' 0.15 . M 15447 1 pH 6.6 . pH 15447 1 pressure 1 . atm 15447 1 temperature 298 . K 15447 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 15447 _Software.ID 1 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15447 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15447 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15447 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15447 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15447 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 15447 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 15447 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15447 3 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 15447 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model OMEGA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15447 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model OMEGA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 15447 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model OMEGA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 15447 _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 Varian OMEGA . 600 . . . 15447 1 2 spectrometer_2 Varian OMEGA . 500 . . . 15447 1 3 spectrometer_3 Varian OMEGA . 750 . . . 15447 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 15447 _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 . . . . . . . . . . . . . . . . . . . . . 15447 1 2 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15447 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15447 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15447 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15447 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15447 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 15447 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.766 internal direct 1 . . . 1 $entry_citation . . 1 $entry_citation 15447 1 N 15 water protons . . . . ppm 4.766 internal indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 15447 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 15447 _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 . _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' . . . 15447 1 4 '2D 1H-1H NOESY' . . . 15447 1 5 '3D 1H-15N NOESY' . . . 15447 1 6 '3D 1H-15N TOCSY' . . . 15447 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 2 2 GLN HE21 H 1 6.835 0.01 . 2 . . . . 486 GLN HE21 . 15447 1 2 . 1 1 2 2 GLN HE22 H 1 7.43 0.01 . 2 . . . . 486 GLN HE22 . 15447 1 3 . 1 1 2 2 GLN NE2 N 15 112.352 0.08 . 1 . . . . 486 GLN NE2 . 15447 1 4 . 1 1 3 3 CYS H H 1 8.895 0.01 . 1 . . . . 487 CYS H . 15447 1 5 . 1 1 3 3 CYS N N 15 116.012 0.08 . 1 . . . . 487 CYS N . 15447 1 6 . 1 1 4 4 ILE H H 1 8.913 0.01 . 1 . . . . 488 ILE H . 15447 1 7 . 1 1 4 4 ILE N N 15 125.371 0.08 . 1 . . . . 488 ILE N . 15447 1 8 . 1 1 5 5 VAL H H 1 8.587 0.01 . 1 . . . . 489 VAL H . 15447 1 9 . 1 1 5 5 VAL N N 15 127.966 0.08 . 1 . . . . 489 VAL N . 15447 1 10 . 1 1 6 6 ASP H H 1 9.14 0.01 . 1 . . . . 490 ASP H . 15447 1 11 . 1 1 6 6 ASP N N 15 129.131 0.08 . 1 . . . . 490 ASP N . 15447 1 12 . 1 1 7 7 ASP H H 1 8.249 0.01 . 1 . . . . 491 ASP H . 15447 1 13 . 1 1 7 7 ASP N N 15 109.863 0.08 . 1 . . . . 491 ASP N . 15447 1 14 . 1 1 8 8 ILE H H 1 7.727 0.01 . 1 . . . . 492 ILE H . 15447 1 15 . 1 1 8 8 ILE N N 15 123.703 0.08 . 1 . . . . 492 ILE N . 15447 1 16 . 1 1 9 9 THR H H 1 7.79 0.01 . 1 . . . . 493 THR H . 15447 1 17 . 1 1 10 10 TYR H H 1 9.197 0.01 . 1 . . . . 494 TYR H . 15447 1 18 . 1 1 10 10 TYR N N 15 125.774 0.08 . 1 . . . . 494 TYR N . 15447 1 19 . 1 1 11 11 ASN H H 1 9.1 0.01 . 1 . . . . 495 ASN H . 15447 1 20 . 1 1 11 11 ASN HD21 H 1 7.029 0.01 . 2 . . . . 495 ASN HD21 . 15447 1 21 . 1 1 11 11 ASN HD22 H 1 8.09 0.01 . 2 . . . . 495 ASN HD22 . 15447 1 22 . 1 1 11 11 ASN N N 15 119.357 0.08 . 1 . . . . 495 ASN N . 15447 1 23 . 1 1 11 11 ASN ND2 N 15 115.793 0.08 . 1 . . . . 495 ASN ND2 . 15447 1 24 . 1 1 12 12 VAL H H 1 8.531 0.01 . 1 . . . . 496 VAL H . 15447 1 25 . 1 1 12 12 VAL N N 15 120.709 0.08 . 1 . . . . 496 VAL N . 15447 1 26 . 1 1 13 13 ASN H H 1 9.178 0.01 . 1 . . . . 497 ASN H . 15447 1 27 . 1 1 13 13 ASN HD21 H 1 7.679 0.01 . 2 . . . . 497 ASN HD21 . 15447 1 28 . 1 1 13 13 ASN HD22 H 1 6.943 0.01 . 2 . . . . 497 ASN HD22 . 15447 1 29 . 1 1 13 13 ASN N N 15 119.455 0.08 . 1 . . . . 497 ASN N . 15447 1 30 . 1 1 13 13 ASN ND2 N 15 113.506 0.08 . 1 . . . . 497 ASN ND2 . 15447 1 31 . 1 1 14 14 ASP H H 1 8.305 0.01 . 1 . . . . 498 ASP H . 15447 1 32 . 1 1 14 14 ASP N N 15 121.377 0.08 . 1 . . . . 498 ASP N . 15447 1 33 . 1 1 15 15 THR H H 1 8.112 0.01 . 1 . . . . 499 THR H . 15447 1 34 . 1 1 15 15 THR N N 15 109.947 0.08 . 1 . . . . 499 THR N . 15447 1 35 . 1 1 16 16 PHE H H 1 7.839 0.01 . 1 . . . . 500 PHE H . 15447 1 36 . 1 1 16 16 PHE N N 15 115.987 0.08 . 1 . . . . 500 PHE N . 15447 1 37 . 1 1 17 17 HIS H H 1 8.747 0.01 . 1 . . . . 501 HIS H . 15447 1 38 . 1 1 17 17 HIS N N 15 119.168 0.08 . 1 . . . . 501 HIS N . 15447 1 39 . 1 1 18 18 LYS H H 1 8.237 0.01 . 1 . . . . 502 LYS H . 15447 1 40 . 1 1 18 18 LYS N N 15 121.242 0.08 . 1 . . . . 502 LYS N . 15447 1 41 . 1 1 19 19 LYS H H 1 8.713 0.01 . 1 . . . . 503 LYS H . 15447 1 42 . 1 1 19 19 LYS N N 15 125.43 0.08 . 1 . . . . 503 LYS N . 15447 1 43 . 1 1 20 20 HIS H H 1 9.065 0.01 . 1 . . . . 504 HIS H . 15447 1 44 . 1 1 20 20 HIS N N 15 128.416 0.08 . 1 . . . . 504 HIS N . 15447 1 45 . 1 1 21 21 GLU H H 1 8.561 0.01 . 1 . . . . 505 GLU H . 15447 1 46 . 1 1 21 21 GLU N N 15 129.745 0.08 . 1 . . . . 505 GLU N . 15447 1 47 . 1 1 23 23 GLY H H 1 8.127 0.01 . 1 . . . . 507 GLY H . 15447 1 48 . 1 1 23 23 GLY N N 15 105.628 0.08 . 1 . . . . 507 GLY N . 15447 1 49 . 1 1 24 24 HIS H H 1 7.438 0.01 . 1 . . . . 508 HIS H . 15447 1 50 . 1 1 24 24 HIS N N 15 117.461 0.08 . 1 . . . . 508 HIS N . 15447 1 51 . 1 1 25 25 MET H H 1 8.887 0.01 . 1 . . . . 509 MET H . 15447 1 52 . 1 1 25 25 MET N N 15 119.157 0.08 . 1 . . . . 509 MET N . 15447 1 53 . 1 1 26 26 LEU H H 1 8.877 0.01 . 1 . . . . 510 LEU H . 15447 1 54 . 1 1 26 26 LEU N N 15 122.899 0.08 . 1 . . . . 510 LEU N . 15447 1 55 . 1 1 27 27 ASN H H 1 9.461 0.01 . 1 . . . . 511 ASN H . 15447 1 56 . 1 1 27 27 ASN HD22 H 1 8.464 0.01 . 1 . . . . 511 ASN HD22 . 15447 1 57 . 1 1 27 27 ASN N N 15 119.359 0.08 . 1 . . . . 511 ASN N . 15447 1 58 . 1 1 27 27 ASN ND2 N 15 133.86 0.08 . 1 . . . . 511 ASN ND2 . 15447 1 59 . 1 1 28 28 CYS H H 1 8.438 0.01 . 1 . . . . 512 CYS H . 15447 1 60 . 1 1 28 28 CYS N N 15 121.184 0.08 . 1 . . . . 512 CYS N . 15447 1 61 . 1 1 29 29 THR H H 1 8.297 0.01 . 1 . . . . 513 THR H . 15447 1 62 . 1 1 29 29 THR N N 15 115.065 0.08 . 1 . . . . 513 THR N . 15447 1 63 . 1 1 30 30 CYS H H 1 8.532 0.01 . 1 . . . . 514 CYS H . 15447 1 64 . 1 1 30 30 CYS N N 15 122.223 0.08 . 1 . . . . 514 CYS N . 15447 1 65 . 1 1 31 31 PHE H H 1 9.116 0.01 . 1 . . . . 515 PHE H . 15447 1 66 . 1 1 31 31 PHE N N 15 130.045 0.08 . 1 . . . . 515 PHE N . 15447 1 67 . 1 1 32 32 GLY H H 1 9.162 0.01 . 1 . . . . 516 GLY H . 15447 1 68 . 1 1 32 32 GLY N N 15 107.566 0.08 . 1 . . . . 516 GLY N . 15447 1 69 . 1 1 33 33 GLN H H 1 8.821 0.01 . 1 . . . . 517 GLN H . 15447 1 70 . 1 1 33 33 GLN HE21 H 1 6.693 0.01 . 2 . . . . 517 GLN HE21 . 15447 1 71 . 1 1 33 33 GLN HE22 H 1 7.571 0.01 . 2 . . . . 517 GLN HE22 . 15447 1 72 . 1 1 33 33 GLN N N 15 123.228 0.08 . 1 . . . . 517 GLN N . 15447 1 73 . 1 1 33 33 GLN NE2 N 15 111.157 0.08 . 1 . . . . 517 GLN NE2 . 15447 1 74 . 1 1 34 34 GLY H H 1 9.13 0.01 . 1 . . . . 518 GLY H . 15447 1 75 . 1 1 34 34 GLY N N 15 108.548 0.08 . 1 . . . . 518 GLY N . 15447 1 76 . 1 1 35 35 ARG H H 1 7.549 0.01 . 1 . . . . 519 ARG H . 15447 1 77 . 1 1 35 35 ARG N N 15 118.099 0.08 . 1 . . . . 519 ARG N . 15447 1 78 . 1 1 36 36 GLY H H 1 9.779 0.01 . 1 . . . . 520 GLY H . 15447 1 79 . 1 1 36 36 GLY N N 15 116.078 0.08 . 1 . . . . 520 GLY N . 15447 1 80 . 1 1 37 37 ARG H H 1 8.853 0.01 . 1 . . . . 521 ARG H . 15447 1 81 . 1 1 37 37 ARG N N 15 118.809 0.08 . 1 . . . . 521 ARG N . 15447 1 82 . 1 1 38 38 TRP H H 1 8.456 0.01 . 1 . . . . 522 TRP H . 15447 1 83 . 1 1 38 38 TRP HE1 H 1 10.379 0.01 . 1 . . . . 522 TRP HE1 . 15447 1 84 . 1 1 38 38 TRP N N 15 124.041 0.08 . 1 . . . . 522 TRP N . 15447 1 85 . 1 1 38 38 TRP NE1 N 15 131.071 0.08 . 1 . . . . 522 TRP NE1 . 15447 1 86 . 1 1 39 39 LYS H H 1 8.384 0.01 . 1 . . . . 523 LYS H . 15447 1 87 . 1 1 39 39 LYS N N 15 118.505 0.08 . 1 . . . . 523 LYS N . 15447 1 88 . 1 1 40 40 CYS H H 1 8.816 0.01 . 1 . . . . 524 CYS H . 15447 1 89 . 1 1 40 40 CYS N N 15 120.128 0.08 . 1 . . . . 524 CYS N . 15447 1 90 . 1 1 41 41 ASP H H 1 9.079 0.01 . 1 . . . . 525 ASP H . 15447 1 91 . 1 1 41 41 ASP N N 15 123.103 0.08 . 1 . . . . 525 ASP N . 15447 1 92 . 1 1 43 43 VAL H H 1 8.033 0.01 . 1 . . . . 527 VAL H . 15447 1 93 . 1 1 43 43 VAL N N 15 122.241 0.08 . 1 . . . . 527 VAL N . 15447 1 94 . 1 1 44 44 ASP H H 1 8.622 0.01 . 1 . . . . 528 ASP H . 15447 1 95 . 1 1 44 44 ASP N N 15 126.197 0.08 . 1 . . . . 528 ASP N . 15447 1 96 . 1 1 45 45 GLN H H 1 7.828 0.01 . 1 . . . . 529 GLN H . 15447 1 97 . 1 1 45 45 GLN N N 15 120.516 0.08 . 1 . . . . 529 GLN N . 15447 1 98 . 1 1 46 46 CYS H H 1 9.181 0.01 . 1 . . . . 530 CYS H . 15447 1 99 . 1 1 46 46 CYS N N 15 116.499 0.08 . 1 . . . . 530 CYS N . 15447 1 100 . 1 1 47 47 GLN H H 1 9.037 0.01 . 1 . . . . 531 GLN H . 15447 1 101 . 1 1 47 47 GLN HE21 H 1 6.699 0.01 . 2 . . . . 531 GLN HE21 . 15447 1 102 . 1 1 47 47 GLN HE22 H 1 6.772 0.01 . 2 . . . . 531 GLN HE22 . 15447 1 103 . 1 1 47 47 GLN N N 15 123.459 0.08 . 1 . . . . 531 GLN N . 15447 1 104 . 1 1 47 47 GLN NE2 N 15 112.416 0.08 . 1 . . . . 531 GLN NE2 . 15447 1 105 . 1 1 48 48 ASP H H 1 8.009 0.01 . 1 . . . . 532 ASP H . 15447 1 106 . 1 1 48 48 ASP N N 15 126.506 0.08 . 1 . . . . 532 ASP N . 15447 1 107 . 1 1 49 49 SER H H 1 7.775 0.01 . 1 . . . . 533 SER H . 15447 1 108 . 1 1 49 49 SER N N 15 121.895 0.08 . 1 . . . . 533 SER N . 15447 1 109 . 1 1 50 50 GLU H H 1 8.719 0.01 . 1 . . . . 534 GLU H . 15447 1 110 . 1 1 50 50 GLU N N 15 121.825 0.08 . 1 . . . . 534 GLU N . 15447 1 111 . 1 1 51 51 THR H H 1 7.626 0.01 . 1 . . . . 535 THR H . 15447 1 112 . 1 1 51 51 THR N N 15 106.008 0.08 . 1 . . . . 535 THR N . 15447 1 113 . 1 1 52 52 GLY H H 1 8.087 0.01 . 1 . . . . 536 GLY H . 15447 1 114 . 1 1 52 52 GLY N N 15 111.473 0.08 . 1 . . . . 536 GLY N . 15447 1 115 . 1 1 53 53 THR H H 1 7.428 0.01 . 1 . . . . 537 THR H . 15447 1 116 . 1 1 53 53 THR N N 15 118.798 0.083 . 1 . . . . 537 THR N . 15447 1 117 . 1 1 54 54 PHE H H 1 8.066 0.01 . 1 . . . . 538 PHE H . 15447 1 118 . 1 1 54 54 PHE N N 15 123.132 0.08 . 1 . . . . 538 PHE N . 15447 1 119 . 1 1 55 55 TYR H H 1 8.987 0.01 . 1 . . . . 539 TYR H . 15447 1 120 . 1 1 55 55 TYR N N 15 121.052 0.08 . 1 . . . . 539 TYR N . 15447 1 121 . 1 1 56 56 GLN H H 1 9.099 0.01 . 1 . . . . 540 GLN H . 15447 1 122 . 1 1 56 56 GLN N N 15 119.37 0.08 . 1 . . . . 540 GLN N . 15447 1 123 . 1 1 57 57 ILE H H 1 8.749 0.01 . 1 . . . . 541 ILE H . 15447 1 124 . 1 1 57 57 ILE N N 15 121.34 0.08 . 1 . . . . 541 ILE N . 15447 1 125 . 1 1 58 58 GLY H H 1 8.783 0.01 . 1 . . . . 542 GLY H . 15447 1 126 . 1 1 58 58 GLY N N 15 116.657 0.08 . 1 . . . . 542 GLY N . 15447 1 127 . 1 1 59 59 ASP H H 1 8.335 0.01 . 1 . . . . 543 ASP H . 15447 1 128 . 1 1 59 59 ASP N N 15 121.822 0.08 . 1 . . . . 543 ASP N . 15447 1 129 . 1 1 60 60 SER H H 1 8.227 0.01 . 1 . . . . 544 SER H . 15447 1 130 . 1 1 60 60 SER N N 15 111.734 0.08 . 1 . . . . 544 SER N . 15447 1 131 . 1 1 61 61 TRP H H 1 8.278 0.01 . 1 . . . . 545 TRP H . 15447 1 132 . 1 1 61 61 TRP HE1 H 1 9.599 0.01 . 1 . . . . 545 TRP HE1 . 15447 1 133 . 1 1 61 61 TRP N N 15 122.135 0.08 . 1 . . . . 545 TRP N . 15447 1 134 . 1 1 61 61 TRP NE1 N 15 128.367 0.08 . 1 . . . . 545 TRP NE1 . 15447 1 135 . 1 1 62 62 GLU H H 1 8.502 0.01 . 1 . . . . 546 GLU H . 15447 1 136 . 1 1 62 62 GLU N N 15 119.607 0.08 . 1 . . . . 546 GLU N . 15447 1 137 . 1 1 63 63 LYS H H 1 8.419 0.01 . 1 . . . . 547 LYS H . 15447 1 138 . 1 1 63 63 LYS N N 15 119.877 0.08 . 1 . . . . 547 LYS N . 15447 1 139 . 1 1 64 64 TYR H H 1 8.933 0.01 . 1 . . . . 548 TYR H . 15447 1 140 . 1 1 64 64 TYR N N 15 122.932 0.08 . 1 . . . . 548 TYR N . 15447 1 141 . 1 1 65 65 VAL H H 1 8.973 0.01 . 1 . . . . 549 VAL H . 15447 1 142 . 1 1 65 65 VAL N N 15 124.125 0.08 . 1 . . . . 549 VAL N . 15447 1 143 . 1 1 67 67 GLY H H 1 8.476 0.01 . 1 . . . . 551 GLY H . 15447 1 144 . 1 1 67 67 GLY N N 15 103.068 0.08 . 1 . . . . 551 GLY N . 15447 1 145 . 1 1 68 68 VAL H H 1 7.863 0.01 . 1 . . . . 552 VAL H . 15447 1 146 . 1 1 68 68 VAL N N 15 122.948 0.08 . 1 . . . . 552 VAL N . 15447 1 147 . 1 1 69 69 ARG H H 1 8.529 0.01 . 1 . . . . 553 ARG H . 15447 1 148 . 1 1 69 69 ARG N N 15 127.679 0.08 . 1 . . . . 553 ARG N . 15447 1 149 . 1 1 70 70 TYR H H 1 9.439 0.01 . 1 . . . . 554 TYR H . 15447 1 150 . 1 1 70 70 TYR N N 15 126.212 0.08 . 1 . . . . 554 TYR N . 15447 1 151 . 1 1 71 71 GLN H H 1 8.928 0.01 . 1 . . . . 555 GLN H . 15447 1 152 . 1 1 71 71 GLN HE21 H 1 6.841 0.01 . 1 . . . . 555 GLN HE21 . 15447 1 153 . 1 1 71 71 GLN HE22 H 1 7.393 0.01 . 1 . . . . 555 GLN HE22 . 15447 1 154 . 1 1 71 71 GLN N N 15 118.973 0.08 . 1 . . . . 555 GLN N . 15447 1 155 . 1 1 71 71 GLN NE2 N 15 111.665 0.08 . 1 . . . . 555 GLN NE2 . 15447 1 156 . 1 1 72 72 CYS H H 1 9.194 0.01 . 1 . . . . 556 CYS H . 15447 1 157 . 1 1 72 72 CYS N N 15 127.163 0.08 . 1 . . . . 556 CYS N . 15447 1 158 . 1 1 73 73 TYR H H 1 8.161 0.01 . 1 . . . . 557 TYR H . 15447 1 159 . 1 1 73 73 TYR N N 15 120.429 0.08 . 1 . . . . 557 TYR N . 15447 1 160 . 1 1 74 74 CYS H H 1 7.643 0.01 . 1 . . . . 558 CYS H . 15447 1 161 . 1 1 74 74 CYS N N 15 121.424 0.08 . 1 . . . . 558 CYS N . 15447 1 162 . 1 1 82 82 TRP H H 1 8.997 0.01 . 1 . . . . 566 TRP H . 15447 1 163 . 1 1 82 82 TRP HE1 H 1 9.818 0.01 . 1 . . . . 566 TRP HE1 . 15447 1 164 . 1 1 82 82 TRP N N 15 128.561 0.08 . 1 . . . . 566 TRP N . 15447 1 165 . 1 1 82 82 TRP NE1 N 15 131.267 0.08 . 1 . . . . 566 TRP NE1 . 15447 1 166 . 1 1 83 83 HIS H H 1 8.336 0.01 . 1 . . . . 567 HIS H . 15447 1 167 . 1 1 83 83 HIS N N 15 113.795 0.08 . 1 . . . . 567 HIS N . 15447 1 168 . 1 1 85 85 GLN H H 1 8.996 0.01 . 1 . . . . 569 GLN H . 15447 1 169 . 1 1 85 85 GLN N N 15 120.514 0.08 . 1 . . . . 569 GLN N . 15447 1 170 . 1 1 87 87 LEU H H 1 8.411 0.01 . 1 . . . . 571 LEU H . 15447 1 171 . 1 1 87 87 LEU N N 15 124.999 0.08 . 1 . . . . 571 LEU N . 15447 1 172 . 1 1 88 88 GLN H H 1 7.915 0.01 . 1 . . . . 572 GLN H . 15447 1 173 . 1 1 88 88 GLN N N 15 126.913 0.08 . 1 . . . . 572 GLN N . 15447 1 stop_ save_