data_15497 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15497 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for MxiD in complex with MxiM ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-09-27 _Entry.Accession_date 2007-09-27 _Entry.Last_release_date 2008-10-31 _Entry.Original_release_date 2008-10-31 _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 . _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 Mark Okon . S. . 15497 2 Paula Lario . I. . 15497 3 Louise Creagh . . . 15497 4 Young Jung . 'M. T.' . 15497 5 Anthony Maurelli . T. . 15497 6 Natalie Strynadka . C.J. . 15497 7 Lawrence McIntosh . P. . 15497 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15497 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 80 15497 '15N chemical shifts' 40 15497 '1H chemical shifts' 40 15497 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 . . 2008-10-31 2007-09-27 original author . 15497 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 7407 'MxiD - MxiM complex' 15497 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 15497 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18940609 _Citation.Full_citation . _Citation.Title ; Structural characterization of the type-III pilot-secretin complex from Shigella flexneri ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 10 _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 1544 _Citation.Page_last 1554 _Citation.Year 2008 _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 Mark Okon . . . 15497 1 2 Trevor Moraea . F. . 15497 1 3 Paula Lario . I. . 15497 1 4 Louise Creagh A. . . 15497 1 5 Charles Haynes . A. . 15497 1 6 Natalie Strynadka . C.J. . 15497 1 7 Lawrence McIntosh . P. . 15497 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Membrane proteins' 15497 1 NMR 15497 1 'Protein structure' 15497 1 'Proten-protein interaction' 15497 1 Secretin 15497 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15497 _Assembly.ID 1 _Assembly.Name MxiD _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 18150 _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 MxiD(525-570) 1 $MxiD(525-570) A . yes native no yes . Secretin . 15497 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MxiD(525-570) _Entity.Sf_category entity _Entity.Sf_framecode MxiD(525-570) _Entity.Entry_ID 15497 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MxiD(525-570) _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 ; GSHMKESSYYNTAEYKSLIS EREIQKTTQIIPSETTLLED EKSLVSYLNY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-4 represent a non-native tag' _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 50 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5500 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 DBJ BAA09154 . "ORF14 [Shigella sonnei]" . . . . . 94.00 566 97.87 100.00 1.05e-19 . . . . 15497 1 2 no EMBL CAA47644 . "MXID [Shigella flexneri]" . . . . . 94.00 566 97.87 100.00 1.04e-19 . . . . 15497 1 3 no EMBL CAC05820 . "MxiD, outermembrane protein of the secretin family, component of the Mxi-Spa secretion machinery [Shigella flexneri 5a str. M90" . . . . . 94.00 566 97.87 100.00 1.04e-19 . . . . 15497 1 4 no EMBL CEP57529 . "type III secretion outer membrane protein MxiD [Shigella flexneri 2a]" . . . . . 94.00 566 97.87 100.00 1.08e-19 . . . . 15497 1 5 no EMBL CSE38486 . "type III secretion outer membrane protein MxiD [Shigella sonnei]" . . . . . 94.00 566 97.87 100.00 1.05e-19 . . . . 15497 1 6 no EMBL CSE44973 . "type III secretion outer membrane protein MxiD [Shigella sonnei]" . . . . . 94.00 555 97.87 100.00 1.05e-19 . . . . 15497 1 7 no GB AAK18464 . "Type III secretion protein [Shigella flexneri 5a str. M90T]" . . . . . 94.00 566 97.87 100.00 1.04e-19 . . . . 15497 1 8 no GB AAL72331 . "MxiD, outermembrane protein of the secretin family, component of the Mxi-Spa secretion machinery [Shigella flexneri 2a str. 301" . . . . . 94.00 566 97.87 100.00 1.08e-19 . . . . 15497 1 9 no GB AAP79008 . "MxiD [Shigella flexneri]" . . . . . 94.00 566 97.87 100.00 1.08e-19 . . . . 15497 1 10 no GB AAZ91127 . "MxiD [Shigella sonnei Ss046]" . . . . . 94.00 566 97.87 100.00 1.04e-19 . . . . 15497 1 11 no GB ABB64696 . "MxiD [Shigella dysenteriae Sd197]" . . . . . 94.00 566 97.87 100.00 9.86e-20 . . . . 15497 1 12 no REF NP_085308 . "Type III secretion protein [Shigella flexneri 5a str. M90T]" . . . . . 94.00 566 97.87 100.00 1.04e-19 . . . . 15497 1 13 no REF NP_858278 . "outermembrane protein MxiD [Shigella flexneri 2a str. 301]" . . . . . 94.00 566 97.87 100.00 1.08e-19 . . . . 15497 1 14 no REF WP_000714357 . "membrane protein [Shigella flexneri]" . . . . . 94.00 566 97.87 100.00 1.08e-19 . . . . 15497 1 15 no REF WP_000714358 . "MULTISPECIES: outer membrane protein MxiD [Shigella]" . . . . . 94.00 566 97.87 100.00 1.04e-19 . . . . 15497 1 16 no REF WP_000714359 . "MULTISPECIES: outer membrane protein MxiD [Enterobacteriaceae]" . . . . . 94.00 566 97.87 100.00 1.08e-19 . . . . 15497 1 17 no SP Q04641 . "RecName: Full=Outer membrane protein MxiD; Flags: Precursor" . . . . . 94.00 566 97.87 100.00 1.04e-19 . . . . 15497 1 18 no SP Q55293 . "RecName: Full=Outer membrane protein MxiD; Flags: Precursor [Shigella sonnei]" . . . . . 94.00 566 97.87 100.00 1.05e-19 . . . . 15497 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Secretin 15497 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 -3 GLY . 15497 1 2 -2 SER . 15497 1 3 -1 HIS . 15497 1 4 0 MET . 15497 1 5 525 LYS . 15497 1 6 526 GLU . 15497 1 7 527 SER . 15497 1 8 528 SER . 15497 1 9 529 TYR . 15497 1 10 530 TYR . 15497 1 11 531 ASN . 15497 1 12 532 THR . 15497 1 13 533 ALA . 15497 1 14 534 GLU . 15497 1 15 535 TYR . 15497 1 16 536 LYS . 15497 1 17 537 SER . 15497 1 18 538 LEU . 15497 1 19 539 ILE . 15497 1 20 540 SER . 15497 1 21 541 GLU . 15497 1 22 542 ARG . 15497 1 23 543 GLU . 15497 1 24 544 ILE . 15497 1 25 545 GLN . 15497 1 26 546 LYS . 15497 1 27 547 THR . 15497 1 28 548 THR . 15497 1 29 549 GLN . 15497 1 30 550 ILE . 15497 1 31 551 ILE . 15497 1 32 552 PRO . 15497 1 33 553 SER . 15497 1 34 554 GLU . 15497 1 35 555 THR . 15497 1 36 556 THR . 15497 1 37 557 LEU . 15497 1 38 558 LEU . 15497 1 39 559 GLU . 15497 1 40 560 ASP . 15497 1 41 561 GLU . 15497 1 42 562 LYS . 15497 1 43 563 SER . 15497 1 44 564 LEU . 15497 1 45 565 VAL . 15497 1 46 566 SER . 15497 1 47 567 TYR . 15497 1 48 568 LEU . 15497 1 49 569 ASN . 15497 1 50 570 TYR . 15497 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 . GLY 1 1 15497 1 . SER 2 2 15497 1 . HIS 3 3 15497 1 . MET 4 4 15497 1 . LYS 5 5 15497 1 . GLU 6 6 15497 1 . SER 7 7 15497 1 . SER 8 8 15497 1 . TYR 9 9 15497 1 . TYR 10 10 15497 1 . ASN 11 11 15497 1 . THR 12 12 15497 1 . ALA 13 13 15497 1 . GLU 14 14 15497 1 . TYR 15 15 15497 1 . LYS 16 16 15497 1 . SER 17 17 15497 1 . LEU 18 18 15497 1 . ILE 19 19 15497 1 . SER 20 20 15497 1 . GLU 21 21 15497 1 . ARG 22 22 15497 1 . GLU 23 23 15497 1 . ILE 24 24 15497 1 . GLN 25 25 15497 1 . LYS 26 26 15497 1 . THR 27 27 15497 1 . THR 28 28 15497 1 . GLN 29 29 15497 1 . ILE 30 30 15497 1 . ILE 31 31 15497 1 . PRO 32 32 15497 1 . SER 33 33 15497 1 . GLU 34 34 15497 1 . THR 35 35 15497 1 . THR 36 36 15497 1 . LEU 37 37 15497 1 . LEU 38 38 15497 1 . GLU 39 39 15497 1 . ASP 40 40 15497 1 . GLU 41 41 15497 1 . LYS 42 42 15497 1 . SER 43 43 15497 1 . LEU 44 44 15497 1 . VAL 45 45 15497 1 . SER 46 46 15497 1 . TYR 47 47 15497 1 . LEU 48 48 15497 1 . ASN 49 49 15497 1 . TYR 50 50 15497 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 15497 _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 $MxiD(525-570) . 623 plasmid . 'Shigella flexneri' 'Shigella flexneri' . . Bacteria . Shigella flexneri . . . . . . . . . . . . . . . . . . . . . 15497 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 15497 _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 $MxiD(525-570) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET21 . . . . . . 15497 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15497 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM HEPES and 0.5 mM of dodecylmaltosid were present in solution.' _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 MxiD(525-570) '[U-95% 13C; U-95% 15N]' . . 1 $MxiD(525-570) . . '0.2 - 0.3' . . mM . . . . 15497 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 15497 1 3 dodecylmaltosid 'natural abundance' . . . . . . 0.5 . . mM . . . . 15497 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15497 1 5 D2O . . . . . . . 5 . . % . . . . 15497 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 15497 _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' 20 . mM 15497 1 pH 7.5 0.1 pH 15497 1 pressure 1 . atm 15497 1 temperature 301 0.5 K 15497 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 15497 _Software.ID 1 _Software.Name NMRView _Software.Version nmrview5.0.4.linux _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 15497 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15497 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15497 _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' . . 15497 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15497 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 15497 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15497 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 15497 _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 Unity . 500 . . . 15497 1 2 spectrometer_2 Varian INOVA . 600 . . . 15497 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 15497 _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 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15497 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15497 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15497 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15497 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15497 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 15497 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15497 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15497 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15497 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 15497 _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 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 2 '3D CBCA(CO)NH' . . . 15497 1 4 '3D HNCACB' . . . 15497 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 $NMRView . . 15497 1 2 $NMRPipe . . 15497 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 10 10 TYR H H 1 7.68 0.02 . 1 . . . . 530 TYR HN . 15497 1 2 . 1 1 10 10 TYR CA C 13 57.9 0.2 . 1 . . . . 530 TYR CA . 15497 1 3 . 1 1 10 10 TYR CB C 13 38.5 0.2 . 1 . . . . 530 TYR CB . 15497 1 4 . 1 1 10 10 TYR N N 15 119.39 0.2 . 1 . . . . 530 TYR N . 15497 1 5 . 1 1 11 11 ASN H H 1 8.07 0.02 . 1 . . . . 531 ASN HN . 15497 1 6 . 1 1 11 11 ASN CA C 13 53.04 0.2 . 1 . . . . 531 ASN CA . 15497 1 7 . 1 1 11 11 ASN CB C 13 39.11 0.2 . 1 . . . . 531 ASN CB . 15497 1 8 . 1 1 11 11 ASN N N 15 119.17 0.2 . 1 . . . . 531 ASN N . 15497 1 9 . 1 1 12 12 THR H H 1 7.94 0.02 . 1 . . . . 532 THR HN . 15497 1 10 . 1 1 12 12 THR CA C 13 62.06 0.2 . 1 . . . . 532 THR CA . 15497 1 11 . 1 1 12 12 THR CB C 13 70.3 0.2 . 1 . . . . 532 THR CB . 15497 1 12 . 1 1 12 12 THR N N 15 113.59 0.2 . 1 . . . . 532 THR N . 15497 1 13 . 1 1 13 13 ALA H H 1 8.4 0.02 . 1 . . . . 533 ALA HN . 15497 1 14 . 1 1 13 13 ALA CA C 13 53.6 0.2 . 1 . . . . 533 ALA CA . 15497 1 15 . 1 1 13 13 ALA CB C 13 18.91 0.2 . 1 . . . . 533 ALA CB . 15497 1 16 . 1 1 13 13 ALA N N 15 125.15 0.2 . 1 . . . . 533 ALA N . 15497 1 17 . 1 1 14 14 GLU H H 1 8.3 0.02 . 1 . . . . 534 GLU HN . 15497 1 18 . 1 1 14 14 GLU CA C 13 57.68 0.2 . 1 . . . . 534 GLU CA . 15497 1 19 . 1 1 14 14 GLU CB C 13 30.06 0.2 . 1 . . . . 534 GLU CB . 15497 1 20 . 1 1 14 14 GLU N N 15 118.82 0.2 . 1 . . . . 534 GLU N . 15497 1 21 . 1 1 15 15 TYR H H 1 7.94 0.02 . 1 . . . . 535 TYR HN . 15497 1 22 . 1 1 15 15 TYR CA C 13 59.14 0.2 . 1 . . . . 535 TYR CA . 15497 1 23 . 1 1 15 15 TYR CB C 13 38.64 0.2 . 1 . . . . 535 TYR CB . 15497 1 24 . 1 1 15 15 TYR N N 15 120.99 0.2 . 1 . . . . 535 TYR N . 15497 1 25 . 1 1 16 16 LYS H H 1 8 0.02 . 1 . . . . 536 LYS HN . 15497 1 26 . 1 1 16 16 LYS CA C 13 57.03 0.2 . 1 . . . . 536 LYS CA . 15497 1 27 . 1 1 16 16 LYS CB C 13 32.77 0.2 . 1 . . . . 536 LYS CB . 15497 1 28 . 1 1 16 16 LYS N N 15 121.38 0.2 . 1 . . . . 536 LYS N . 15497 1 29 . 1 1 17 17 SER H H 1 8.1 0.02 . 1 . . . . 537 SER HN . 15497 1 30 . 1 1 17 17 SER CA C 13 59.01 0.2 . 1 . . . . 537 SER CA . 15497 1 31 . 1 1 17 17 SER CB C 13 63.59 0.2 . 1 . . . . 537 SER CB . 15497 1 32 . 1 1 17 17 SER N N 15 115.73 0.2 . 1 . . . . 537 SER N . 15497 1 33 . 1 1 18 18 LEU H H 1 8.04 0.02 . 1 . . . . 538 LEU HN . 15497 1 34 . 1 1 18 18 LEU CA C 13 55.76 0.2 . 1 . . . . 538 LEU CA . 15497 1 35 . 1 1 18 18 LEU CB C 13 42.3 0.2 . 1 . . . . 538 LEU CB . 15497 1 36 . 1 1 18 18 LEU N N 15 123.8 0.2 . 1 . . . . 538 LEU N . 15497 1 37 . 1 1 19 19 ILE H H 1 7.91 0.02 . 1 . . . . 539 ILE HN . 15497 1 38 . 1 1 19 19 ILE CA C 13 61.87 0.2 . 1 . . . . 539 ILE CA . 15497 1 39 . 1 1 19 19 ILE CB C 13 38.41 0.2 . 1 . . . . 539 ILE CB . 15497 1 40 . 1 1 19 19 ILE N N 15 119.74 0.2 . 1 . . . . 539 ILE N . 15497 1 41 . 1 1 20 20 SER H H 1 8.13 0.02 . 1 . . . . 540 SER HN . 15497 1 42 . 1 1 20 20 SER CA C 13 58.8 0.2 . 1 . . . . 540 SER CA . 15497 1 43 . 1 1 20 20 SER CB C 13 63.75 0.2 . 1 . . . . 540 SER CB . 15497 1 44 . 1 1 20 20 SER N N 15 118.64 0.2 . 1 . . . . 540 SER N . 15497 1 45 . 1 1 21 21 GLU H H 1 8.33 0.02 . 1 . . . . 541 GLU HN . 15497 1 46 . 1 1 21 21 GLU CA C 13 57.28 0.2 . 1 . . . . 541 GLU CA . 15497 1 47 . 1 1 21 21 GLU CB C 13 30.04 0.2 . 1 . . . . 541 GLU CB . 15497 1 48 . 1 1 21 21 GLU N N 15 122.61 0.2 . 1 . . . . 541 GLU N . 15497 1 49 . 1 1 22 22 ARG H H 1 8.1 0.02 . 1 . . . . 542 ARG HN . 15497 1 50 . 1 1 22 22 ARG CA C 13 56.87 0.2 . 1 . . . . 542 ARG CA . 15497 1 51 . 1 1 22 22 ARG CB C 13 30.76 0.2 . 1 . . . . 542 ARG CB . 15497 1 52 . 1 1 22 22 ARG N N 15 120.2 0.2 . 1 . . . . 542 ARG N . 15497 1 53 . 1 1 23 23 GLU H H 1 8.2 0.02 . 1 . . . . 543 GLU HN . 15497 1 54 . 1 1 23 23 GLU CA C 13 57.05 0.2 . 1 . . . . 543 GLU CA . 15497 1 55 . 1 1 23 23 GLU CB C 13 30.27 0.2 . 1 . . . . 543 GLU CB . 15497 1 56 . 1 1 23 23 GLU N N 15 121 0.2 . 1 . . . . 543 GLU N . 15497 1 57 . 1 1 24 24 ILE H H 1 8.06 0.02 . 1 . . . . 544 ILE HN . 15497 1 58 . 1 1 24 24 ILE CA C 13 61.66 0.2 . 1 . . . . 544 ILE CA . 15497 1 59 . 1 1 24 24 ILE CB C 13 38.61 0.2 . 1 . . . . 544 ILE CB . 15497 1 60 . 1 1 24 24 ILE N N 15 121.87 0.2 . 1 . . . . 544 ILE N . 15497 1 61 . 1 1 25 25 GLN H H 1 8.34 0.02 . 1 . . . . 545 GLN HN . 15497 1 62 . 1 1 25 25 GLN CA C 13 56.06 0.2 . 1 . . . . 545 GLN CA . 15497 1 63 . 1 1 25 25 GLN CB C 13 29.23 0.2 . 1 . . . . 545 GLN CB . 15497 1 64 . 1 1 25 25 GLN N N 15 123.75 0.2 . 1 . . . . 545 GLN N . 15497 1 65 . 1 1 26 26 LYS H H 1 8.32 0.02 . 1 . . . . 546 LYS HN . 15497 1 66 . 1 1 26 26 LYS CA C 13 56.99 0.2 . 1 . . . . 546 LYS CA . 15497 1 67 . 1 1 26 26 LYS CB C 13 30.18 0.2 . 1 . . . . 546 LYS CB . 15497 1 68 . 1 1 26 26 LYS N N 15 122.61 0.2 . 1 . . . . 546 LYS N . 15497 1 69 . 1 1 27 27 THR H H 1 8.17 0.02 . 1 . . . . 547 THR HN . 15497 1 70 . 1 1 27 27 THR CA C 13 62.12 0.2 . 1 . . . . 547 THR CA . 15497 1 71 . 1 1 27 27 THR CB C 13 69.73 0.2 . 1 . . . . 547 THR CB . 15497 1 72 . 1 1 27 27 THR N N 15 114.91 0.2 . 1 . . . . 547 THR N . 15497 1 73 . 1 1 28 28 THR H H 1 8.14 0.02 . 1 . . . . 548 THR HN . 15497 1 74 . 1 1 28 28 THR CA C 13 62.1 0.2 . 1 . . . . 548 THR CA . 15497 1 75 . 1 1 28 28 THR CB C 13 69.78 0.2 . 1 . . . . 548 THR CB . 15497 1 76 . 1 1 28 28 THR N N 15 117.51 0.2 . 1 . . . . 548 THR N . 15497 1 77 . 1 1 29 29 GLN H H 1 8.31 0.02 . 1 . . . . 549 GLN HN . 15497 1 78 . 1 1 29 29 GLN CA C 13 55.58 0.2 . 1 . . . . 549 GLN CA . 15497 1 79 . 1 1 29 29 GLN CB C 13 29.73 0.2 . 1 . . . . 549 GLN CB . 15497 1 80 . 1 1 29 29 GLN N N 15 123.24 0.2 . 1 . . . . 549 GLN N . 15497 1 81 . 1 1 30 30 ILE H H 1 8.23 0.02 . 1 . . . . 550 ILE HN . 15497 1 82 . 1 1 30 30 ILE CA C 13 61.01 0.2 . 1 . . . . 550 ILE CA . 15497 1 83 . 1 1 30 30 ILE CB C 13 38.61 0.2 . 1 . . . . 550 ILE CB . 15497 1 84 . 1 1 30 30 ILE N N 15 123.29 0.2 . 1 . . . . 550 ILE N . 15497 1 85 . 1 1 31 31 ILE H H 1 8.33 0.02 . 1 . . . . 551 ILE HN . 15497 1 86 . 1 1 31 31 ILE CA C 13 58.29 0.2 . 1 . . . . 551 ILE CA . 15497 1 87 . 1 1 31 31 ILE CB C 13 38.58 0.2 . 1 . . . . 551 ILE CB . 15497 1 88 . 1 1 31 31 ILE N N 15 127.6 0.2 . 1 . . . . 551 ILE N . 15497 1 89 . 1 1 33 33 SER H H 1 8.35 0.02 . 1 . . . . 553 SER HN . 15497 1 90 . 1 1 33 33 SER CA C 13 58.43 0.2 . 1 . . . . 553 SER CA . 15497 1 91 . 1 1 33 33 SER CB C 13 63.98 0.2 . 1 . . . . 553 SER CB . 15497 1 92 . 1 1 33 33 SER N N 15 116.11 0.2 . 1 . . . . 553 SER N . 15497 1 93 . 1 1 34 34 GLU H H 1 8.53 0.02 . 1 . . . . 554 GLU HN . 15497 1 94 . 1 1 34 34 GLU CA C 13 56.92 0.2 . 1 . . . . 554 GLU CA . 15497 1 95 . 1 1 34 34 GLU CB C 13 30.35 0.2 . 1 . . . . 554 GLU CB . 15497 1 96 . 1 1 34 34 GLU N N 15 122.68 0.2 . 1 . . . . 554 GLU N . 15497 1 97 . 1 1 35 35 THR H H 1 8.17 0.02 . 1 . . . . 555 THR HN . 15497 1 98 . 1 1 35 35 THR CA C 13 62.12 0.2 . 1 . . . . 555 THR CA . 15497 1 99 . 1 1 35 35 THR CB C 13 69.73 0.2 . 1 . . . . 555 THR CB . 15497 1 100 . 1 1 35 35 THR N N 15 114.91 0.2 . 1 . . . . 555 THR N . 15497 1 101 . 1 1 36 36 THR H H 1 8.14 0.02 . 1 . . . . 556 THR HN . 15497 1 102 . 1 1 36 36 THR CA C 13 62.19 0.2 . 1 . . . . 556 THR CA . 15497 1 103 . 1 1 36 36 THR CB C 13 69.73 0.2 . 1 . . . . 556 THR CB . 15497 1 104 . 1 1 36 36 THR N N 15 117.51 0.2 . 1 . . . . 556 THR N . 15497 1 105 . 1 1 37 37 LEU H H 1 8.23 0.02 . 1 . . . . 557 LEU HN . 15497 1 106 . 1 1 37 37 LEU CA C 13 55.33 0.2 . 1 . . . . 557 LEU CA . 15497 1 107 . 1 1 37 37 LEU CB C 13 42.39 0.2 . 1 . . . . 557 LEU CB . 15497 1 108 . 1 1 37 37 LEU N N 15 125.05 0.2 . 1 . . . . 557 LEU N . 15497 1 109 . 1 1 38 38 LEU H H 1 8.23 0.02 . 1 . . . . 558 LEU HN . 15497 1 110 . 1 1 38 38 LEU CA C 13 55.21 0.2 . 1 . . . . 558 LEU CA . 15497 1 111 . 1 1 38 38 LEU CB C 13 42.38 0.2 . 1 . . . . 558 LEU CB . 15497 1 112 . 1 1 38 38 LEU N N 15 123.33 0.2 . 1 . . . . 558 LEU N . 15497 1 113 . 1 1 39 39 GLU H H 1 8.34 0.02 . 1 . . . . 559 GLU HN . 15497 1 114 . 1 1 39 39 GLU CA C 13 56.92 0.2 . 1 . . . . 559 GLU CA . 15497 1 115 . 1 1 39 39 GLU CB C 13 30.44 0.2 . 1 . . . . 559 GLU CB . 15497 1 116 . 1 1 39 39 GLU N N 15 121.49 0.2 . 1 . . . . 559 GLU N . 15497 1 117 . 1 1 40 40 ASP H H 1 8.3 0.02 . 1 . . . . 560 ASP HN . 15497 1 118 . 1 1 40 40 ASP CA C 13 54.56 0.2 . 1 . . . . 560 ASP CA . 15497 1 119 . 1 1 40 40 ASP CB C 13 41.32 0.2 . 1 . . . . 560 ASP CB . 15497 1 120 . 1 1 40 40 ASP N N 15 120.97 0.2 . 1 . . . . 560 ASP N . 15497 1 121 . 1 1 41 41 GLU H H 1 8.4 0.02 . 1 . . . . 561 GLU HN . 15497 1 122 . 1 1 41 41 GLU CA C 13 57.46 0.2 . 1 . . . . 561 GLU CA . 15497 1 123 . 1 1 41 41 GLU CB C 13 30.04 0.2 . 1 . . . . 561 GLU CB . 15497 1 124 . 1 1 41 41 GLU N N 15 121.7 0.2 . 1 . . . . 561 GLU N . 15497 1 125 . 1 1 42 42 LYS H H 1 8.24 0.02 . 1 . . . . 562 LYS HN . 15497 1 126 . 1 1 42 42 LYS CA C 13 56.91 0.2 . 1 . . . . 562 LYS CA . 15497 1 127 . 1 1 42 42 LYS CB C 13 32.68 0.2 . 1 . . . . 562 LYS CB . 15497 1 128 . 1 1 42 42 LYS N N 15 120.99 0.2 . 1 . . . . 562 LYS N . 15497 1 129 . 1 1 43 43 SER H H 1 8.13 0.02 . 1 . . . . 563 SER HN . 15497 1 130 . 1 1 43 43 SER CA C 13 58.75 0.2 . 1 . . . . 563 SER CA . 15497 1 131 . 1 1 43 43 SER CB C 13 63.64 0.2 . 1 . . . . 563 SER CB . 15497 1 132 . 1 1 43 43 SER N N 15 115.8 0.2 . 1 . . . . 563 SER N . 15497 1 133 . 1 1 44 44 LEU H H 1 8.09 0.02 . 1 . . . . 564 LEU HN . 15497 1 134 . 1 1 44 44 LEU CA C 13 55.64 0.2 . 1 . . . . 564 LEU CA . 15497 1 135 . 1 1 44 44 LEU CB C 13 42.31 0.2 . 1 . . . . 564 LEU CB . 15497 1 136 . 1 1 44 44 LEU N N 15 123.69 0.2 . 1 . . . . 564 LEU N . 15497 1 137 . 1 1 45 45 VAL H H 1 7.92 0.02 . 1 . . . . 565 VAL HN . 15497 1 138 . 1 1 45 45 VAL CA C 13 61.95 0.2 . 1 . . . . 565 VAL CA . 15497 1 139 . 1 1 45 45 VAL CB C 13 32.73 0.2 . 1 . . . . 565 VAL CB . 15497 1 140 . 1 1 45 45 VAL N N 15 119.66 0.2 . 1 . . . . 565 VAL N . 15497 1 141 . 1 1 46 46 SER H H 1 8.14 0.02 . 1 . . . . 566 SER HN . 15497 1 142 . 1 1 46 46 SER CA C 13 58.05 0.2 . 1 . . . . 566 SER CA . 15497 1 143 . 1 1 46 46 SER CB C 13 63.77 0.2 . 1 . . . . 566 SER CB . 15497 1 144 . 1 1 46 46 SER N N 15 118.65 0.2 . 1 . . . . 566 SER N . 15497 1 145 . 1 1 47 47 TYR H H 1 8.06 0.02 . 1 . . . . 567 TYR HN . 15497 1 146 . 1 1 47 47 TYR CA C 13 57.89 0.2 . 1 . . . . 567 TYR CA . 15497 1 147 . 1 1 47 47 TYR CB C 13 38.6 0.2 . 1 . . . . 567 TYR CB . 15497 1 148 . 1 1 47 47 TYR N N 15 121.89 0.2 . 1 . . . . 567 TYR N . 15497 1 149 . 1 1 48 48 LEU H H 1 7.91 0.02 . 1 . . . . 568 LEU HN . 15497 1 150 . 1 1 48 48 LEU CA C 13 55.07 0.2 . 1 . . . . 568 LEU CA . 15497 1 151 . 1 1 48 48 LEU CB C 13 42.48 0.2 . 1 . . . . 568 LEU CB . 15497 1 152 . 1 1 48 48 LEU N N 15 122.62 0.2 . 1 . . . . 568 LEU N . 15497 1 153 . 1 1 49 49 ASN H H 1 8.07 0.02 . 1 . . . . 569 ASN HN . 15497 1 154 . 1 1 49 49 ASN CA C 13 53.17 0.2 . 1 . . . . 569 ASN CA . 15497 1 155 . 1 1 49 49 ASN CB C 13 39.21 0.2 . 1 . . . . 569 ASN CB . 15497 1 156 . 1 1 49 49 ASN N N 15 119.21 0.2 . 1 . . . . 569 ASN N . 15497 1 157 . 1 1 50 50 TYR H H 1 7.54 0.02 . 1 . . . . 570 TYR HN . 15497 1 158 . 1 1 50 50 TYR CA C 13 59.11 0.2 . 1 . . . . 570 TYR CA . 15497 1 159 . 1 1 50 50 TYR CB C 13 37.01 0.2 . 1 . . . . 570 TYR CB . 15497 1 160 . 1 1 50 50 TYR N N 15 125.13 0.2 . 1 . . . . 570 TYR N . 15497 1 stop_ save_