data_15237 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15237 _Entry.Title ; 1H, 15N chemical shift backbone assignment of the D31K mutant of the protein CyaY ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-05-04 _Entry.Accession_date 2007-05-04 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Chiara Pastore . . . 15237 2 Annalisa Pastore . . . 15237 3 Ana Correia . R. . 15237 4 Claudio Gomes . M. . 15237 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15237 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 100 15237 '1H chemical shifts' 100 15237 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 2 . . 2009-08-11 2007-05-04 update BMRB 'completed entry citation' 15237 1 . . 2007-05-18 2007-05-04 original author 'original release' 15237 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15233 hfraG130V 15237 BMRB 15234 'D122Y mutant' 15237 BMRB 15235 hfraW155R 15237 BMRB 15236 CyaYG26KD27SD31K 15237 BMRB 15244 CyaYE19KD22K 15237 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15237 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19305405 _Citation.Full_citation . _Citation.Title 'Bacterial frataxin CyaY is the gatekeeper of iron-sulfur cluster formation catalyzed by IscS.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 4 _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 390 _Citation.Page_last 396 _Citation.Year 2009 _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 Salvatore Adinolfi . . . 15237 1 2 Clara Iannuzzi . . . 15237 1 3 Filippo Prischi . . . 15237 1 4 Chiara Pastore . . . 15237 1 5 Stefania Iametti . . . 15237 1 6 Stephen Martin . R. . 15237 1 7 Franco Bonomi . . . 15237 1 8 Annalisa Pastore . . . 15237 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15237 _Assembly.ID 1 _Assembly.Name CyaYD31K _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _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 CyaYD31K 1 $CyaYD31K A . yes native no no . . . 15237 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CyaYD31K _Entity.Sf_category entity _Entity.Sf_framecode CyaYD31K _Entity.Entry_ID 15237 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CyaYD31K _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 ; GAMNDSEFHRLADQLWLTIE ERLDDWDGDSDIKCEINGGV LTITFENGSKIIINRQEPLH QVWLATKQGGYHFDLKGDEW ICDRSGETFWDLLEQAATQQ AGETVSFR ; _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 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 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 15236 . CyaYG26KD27SD31K . . . . . 100.00 108 97.22 97.22 1.17e-69 . . . . 15237 1 2 no BMRB 15244 . CyaYE19K,D22K . . . . . 100.00 108 97.22 98.15 1.08e-69 . . . . 15237 1 3 no PDB 1EW4 . "Crystal Structure Of Escherichia Coli Cyay Protein Reveals A Novel Fold For The Frataxin Family" . . . . . 98.15 106 99.06 99.06 1.46e-69 . . . . 15237 1 4 no PDB 1SOY . "Solution Structure Of The Bacterial Frataxin Orthologue, Cyay" . . . . . 100.00 108 99.07 99.07 5.93e-71 . . . . 15237 1 5 no PDB 2EFF . "Crystal Structure Analysis Of The Complex Between Cyay And Co(Ii)" . . . . . 98.15 106 99.06 99.06 1.46e-69 . . . . 15237 1 6 no PDB 2P1X . "Crystal Structure Analysis Of The Complex Between Cyay And Eu(Iii)" . . . . . 98.15 106 99.06 99.06 1.46e-69 . . . . 15237 1 7 no DBJ BAB38160 . "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 98.15 106 98.11 98.11 4.57e-68 . . . . 15237 1 8 no DBJ BAE77494 . "frataxin, iron-binding and oxidizing protein [Escherichia coli str. K12 substr. W3110]" . . . . . 98.15 106 99.06 99.06 1.46e-69 . . . . 15237 1 9 no DBJ BAG79612 . "conserved hypothetical protein [Escherichia coli SE11]" . . . . . 98.15 106 99.06 99.06 1.46e-69 . . . . 15237 1 10 no DBJ BAI27941 . "frataxin, iron-binding and oxidizing protein CyaY [Escherichia coli O26:H11 str. 11368]" . . . . . 98.15 106 99.06 99.06 1.46e-69 . . . . 15237 1 11 no DBJ BAI33064 . "frataxin, iron-binding and oxidizing protein CyaY [Escherichia coli O103:H2 str. 12009]" . . . . . 98.15 106 99.06 99.06 1.46e-69 . . . . 15237 1 12 no EMBL CAA47281 . "cyaY [Escherichia coli K-12]" . . . . . 98.15 106 99.06 99.06 1.46e-69 . . . . 15237 1 13 no EMBL CAP78250 . "Protein cyaY [Escherichia coli LF82]" . . . . . 98.15 106 98.11 98.11 1.11e-68 . . . . 15237 1 14 no EMBL CAQ34148 . "frataxin, iron-binding and oxidizing protein [Escherichia coli BL21(DE3)]" . . . . . 98.15 106 98.11 99.06 2.09e-69 . . . . 15237 1 15 no EMBL CAQ91159 . "frataxin, iron-binding and oxidizing protein [Escherichia fergusonii ATCC 35469]" . . . . . 98.15 106 98.11 98.11 9.50e-69 . . . . 15237 1 16 no EMBL CAR00776 . "frataxin, iron-binding and oxidizing protein [Escherichia coli IAI1]" . . . . . 98.15 106 99.06 99.06 1.46e-69 . . . . 15237 1 17 no GB AAA67603 . "f106 [Escherichia coli str. K-12 substr. MG1655]" . . . . . 98.15 106 99.06 99.06 1.46e-69 . . . . 15237 1 18 no GB AAC76810 . "iron-dependent inhibitor of iron-sulfur cluster formation; frataxin; iron-binding and oxidizing protein [Escherichia coli str. " . . . . . 98.15 106 99.06 99.06 1.46e-69 . . . . 15237 1 19 no GB AAG58999 . "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" . . . . . 98.15 106 98.11 98.11 4.57e-68 . . . . 15237 1 20 no GB AAN45316 . "conserved hypothetical protein [Shigella flexneri 2a str. 301]" . . . . . 98.15 106 98.11 98.11 4.57e-68 . . . . 15237 1 21 no GB AAN83159 . "CyaY protein [Escherichia coli CFT073]" . . . . . 98.15 106 97.17 97.17 1.22e-67 . . . . 15237 1 22 no REF NP_312764 . "frataxin-like protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 98.15 106 98.11 98.11 4.57e-68 . . . . 15237 1 23 no REF NP_418251 . "iron-dependent inhibitor of iron-sulfur cluster formation; frataxin; iron-binding and oxidizing protein [Escherichia coli str. " . . . . . 98.15 106 99.06 99.06 1.46e-69 . . . . 15237 1 24 no REF NP_709609 . "frataxin-like protein [Shigella flexneri 2a str. 301]" . . . . . 98.15 106 98.11 98.11 4.57e-68 . . . . 15237 1 25 no REF WP_000999934 . "frataxin [Shigella boydii]" . . . . . 98.15 106 98.11 98.11 3.76e-68 . . . . 15237 1 26 no REF WP_000999935 . "MULTISPECIES: frataxin-like protein [Escherichia]" . . . . . 98.15 106 97.17 97.17 8.60e-68 . . . . 15237 1 27 no SP A1AHX3 . "RecName: Full=Protein CyaY" . . . . . 98.15 106 98.11 98.11 1.11e-68 . . . . 15237 1 28 no SP A7ZU09 . "RecName: Full=Protein CyaY" . . . . . 98.15 106 99.06 99.06 1.46e-69 . . . . 15237 1 29 no SP A8A6R1 . "RecName: Full=Protein CyaY" . . . . . 98.15 106 98.11 98.11 1.81e-68 . . . . 15237 1 30 no SP B1IW97 . "RecName: Full=Protein CyaY" . . . . . 98.15 106 99.06 99.06 1.46e-69 . . . . 15237 1 31 no SP B1LLX7 . "RecName: Full=Protein CyaY" . . . . . 98.15 106 98.11 99.06 2.09e-69 . . . . 15237 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 . GLY . 15237 1 2 . ALA . 15237 1 3 . MET . 15237 1 4 . ASN . 15237 1 5 . ASP . 15237 1 6 . SER . 15237 1 7 . GLU . 15237 1 8 . PHE . 15237 1 9 . HIS . 15237 1 10 . ARG . 15237 1 11 . LEU . 15237 1 12 . ALA . 15237 1 13 . ASP . 15237 1 14 . GLN . 15237 1 15 . LEU . 15237 1 16 . TRP . 15237 1 17 . LEU . 15237 1 18 . THR . 15237 1 19 . ILE . 15237 1 20 . GLU . 15237 1 21 . GLU . 15237 1 22 . ARG . 15237 1 23 . LEU . 15237 1 24 . ASP . 15237 1 25 . ASP . 15237 1 26 . TRP . 15237 1 27 . ASP . 15237 1 28 . GLY . 15237 1 29 . ASP . 15237 1 30 . SER . 15237 1 31 . ASP . 15237 1 32 . ILE . 15237 1 33 . LYS . 15237 1 34 . CYS . 15237 1 35 . GLU . 15237 1 36 . ILE . 15237 1 37 . ASN . 15237 1 38 . GLY . 15237 1 39 . GLY . 15237 1 40 . VAL . 15237 1 41 . LEU . 15237 1 42 . THR . 15237 1 43 . ILE . 15237 1 44 . THR . 15237 1 45 . PHE . 15237 1 46 . GLU . 15237 1 47 . ASN . 15237 1 48 . GLY . 15237 1 49 . SER . 15237 1 50 . LYS . 15237 1 51 . ILE . 15237 1 52 . ILE . 15237 1 53 . ILE . 15237 1 54 . ASN . 15237 1 55 . ARG . 15237 1 56 . GLN . 15237 1 57 . GLU . 15237 1 58 . PRO . 15237 1 59 . LEU . 15237 1 60 . HIS . 15237 1 61 . GLN . 15237 1 62 . VAL . 15237 1 63 . TRP . 15237 1 64 . LEU . 15237 1 65 . ALA . 15237 1 66 . THR . 15237 1 67 . LYS . 15237 1 68 . GLN . 15237 1 69 . GLY . 15237 1 70 . GLY . 15237 1 71 . TYR . 15237 1 72 . HIS . 15237 1 73 . PHE . 15237 1 74 . ASP . 15237 1 75 . LEU . 15237 1 76 . LYS . 15237 1 77 . GLY . 15237 1 78 . ASP . 15237 1 79 . GLU . 15237 1 80 . TRP . 15237 1 81 . ILE . 15237 1 82 . CYS . 15237 1 83 . ASP . 15237 1 84 . ARG . 15237 1 85 . SER . 15237 1 86 . GLY . 15237 1 87 . GLU . 15237 1 88 . THR . 15237 1 89 . PHE . 15237 1 90 . TRP . 15237 1 91 . ASP . 15237 1 92 . LEU . 15237 1 93 . LEU . 15237 1 94 . GLU . 15237 1 95 . GLN . 15237 1 96 . ALA . 15237 1 97 . ALA . 15237 1 98 . THR . 15237 1 99 . GLN . 15237 1 100 . GLN . 15237 1 101 . ALA . 15237 1 102 . GLY . 15237 1 103 . GLU . 15237 1 104 . THR . 15237 1 105 . VAL . 15237 1 106 . SER . 15237 1 107 . PHE . 15237 1 108 . ARG . 15237 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 15237 1 . ALA 2 2 15237 1 . MET 3 3 15237 1 . ASN 4 4 15237 1 . ASP 5 5 15237 1 . SER 6 6 15237 1 . GLU 7 7 15237 1 . PHE 8 8 15237 1 . HIS 9 9 15237 1 . ARG 10 10 15237 1 . LEU 11 11 15237 1 . ALA 12 12 15237 1 . ASP 13 13 15237 1 . GLN 14 14 15237 1 . LEU 15 15 15237 1 . TRP 16 16 15237 1 . LEU 17 17 15237 1 . THR 18 18 15237 1 . ILE 19 19 15237 1 . GLU 20 20 15237 1 . GLU 21 21 15237 1 . ARG 22 22 15237 1 . LEU 23 23 15237 1 . ASP 24 24 15237 1 . ASP 25 25 15237 1 . TRP 26 26 15237 1 . ASP 27 27 15237 1 . GLY 28 28 15237 1 . ASP 29 29 15237 1 . SER 30 30 15237 1 . ASP 31 31 15237 1 . ILE 32 32 15237 1 . LYS 33 33 15237 1 . CYS 34 34 15237 1 . GLU 35 35 15237 1 . ILE 36 36 15237 1 . ASN 37 37 15237 1 . GLY 38 38 15237 1 . GLY 39 39 15237 1 . VAL 40 40 15237 1 . LEU 41 41 15237 1 . THR 42 42 15237 1 . ILE 43 43 15237 1 . THR 44 44 15237 1 . PHE 45 45 15237 1 . GLU 46 46 15237 1 . ASN 47 47 15237 1 . GLY 48 48 15237 1 . SER 49 49 15237 1 . LYS 50 50 15237 1 . ILE 51 51 15237 1 . ILE 52 52 15237 1 . ILE 53 53 15237 1 . ASN 54 54 15237 1 . ARG 55 55 15237 1 . GLN 56 56 15237 1 . GLU 57 57 15237 1 . PRO 58 58 15237 1 . LEU 59 59 15237 1 . HIS 60 60 15237 1 . GLN 61 61 15237 1 . VAL 62 62 15237 1 . TRP 63 63 15237 1 . LEU 64 64 15237 1 . ALA 65 65 15237 1 . THR 66 66 15237 1 . LYS 67 67 15237 1 . GLN 68 68 15237 1 . GLY 69 69 15237 1 . GLY 70 70 15237 1 . TYR 71 71 15237 1 . HIS 72 72 15237 1 . PHE 73 73 15237 1 . ASP 74 74 15237 1 . LEU 75 75 15237 1 . LYS 76 76 15237 1 . GLY 77 77 15237 1 . ASP 78 78 15237 1 . GLU 79 79 15237 1 . TRP 80 80 15237 1 . ILE 81 81 15237 1 . CYS 82 82 15237 1 . ASP 83 83 15237 1 . ARG 84 84 15237 1 . SER 85 85 15237 1 . GLY 86 86 15237 1 . GLU 87 87 15237 1 . THR 88 88 15237 1 . PHE 89 89 15237 1 . TRP 90 90 15237 1 . ASP 91 91 15237 1 . LEU 92 92 15237 1 . LEU 93 93 15237 1 . GLU 94 94 15237 1 . GLN 95 95 15237 1 . ALA 96 96 15237 1 . ALA 97 97 15237 1 . THR 98 98 15237 1 . GLN 99 99 15237 1 . GLN 100 100 15237 1 . ALA 101 101 15237 1 . GLY 102 102 15237 1 . GLU 103 103 15237 1 . THR 104 104 15237 1 . VAL 105 105 15237 1 . SER 106 106 15237 1 . PHE 107 107 15237 1 . ARG 108 108 15237 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 15237 _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 $CyaYD31K . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 15237 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 15237 _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 $CyaYD31K . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET . . . . . . 15237 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15237 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 CyaYD31K '[U-98% 15N]' . . 1 $CyaYD31K . . 0.5 . . mM . . . . 15237 1 2 NaP . . . . . . . 20 . . mM . . . . 15237 1 3 NaCl . . . . . . . 50 . . mM . . . . 15237 1 4 DTT . . . . . . . 2 . . mM . . . . 15237 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 15237 _Sample_condition_list.ID 1 _Sample_condition_list.Details '0.5mM sample, Tris-HCl 20mM, NaCl 50 mM, pH 7' 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 pH 7.0 . pH 15237 1 temperature 298 . K 15237 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15237 _Software.ID 1 _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' . . 15237 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15237 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 15237 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 15237 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15237 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 15237 _Software.ID 3 _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' . . 15237 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15237 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 15237 _NMR_spectrometer.ID 1 _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 15237 _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 INOVA . 600 . . . 15237 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 15237 _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 . . . . . . . . . . . . . . . . 15237 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15237 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 15237 _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 4.773 internal direct 1.0 . . . . . . . . . 15237 1 N 15 water protons . . . . ppm 0.00 internal indirect 0.101329118 . . . . . . . . . 15237 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 15237 _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' . . . 15237 1 2 '3D 1H-15N NOESY' . . . 15237 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 6 6 SER H H 1 8.289 0.01 . 1 . . . . 4 SER HN . 15237 1 2 . 1 1 6 6 SER N N 15 115.656 0.05 . 1 . . . . 4 SER N . 15237 1 3 . 1 1 7 7 GLU H H 1 8.402 0.01 . 1 . . . . 5 GLU HN . 15237 1 4 . 1 1 7 7 GLU N N 15 124.183 0.05 . 1 . . . . 5 GLU N . 15237 1 5 . 1 1 8 8 PHE H H 1 7.907 0.01 . 1 . . . . 6 PHE HN . 15237 1 6 . 1 1 8 8 PHE N N 15 119.094 0.05 . 1 . . . . 6 PHE N . 15237 1 7 . 1 1 9 9 HIS H H 1 7.890 0.01 . 1 . . . . 7 HIS HN . 15237 1 8 . 1 1 9 9 HIS N N 15 116.281 0.05 . 1 . . . . 7 HIS N . 15237 1 9 . 1 1 10 10 ARG H H 1 8.100 0.01 . 1 . . . . 8 ARG HN . 15237 1 10 . 1 1 10 10 ARG N N 15 120.289 0.05 . 1 . . . . 8 ARG N . 15237 1 11 . 1 1 11 11 LEU H H 1 8.330 0.01 . 1 . . . . 9 LEU HN . 15237 1 12 . 1 1 11 11 LEU N N 15 120.187 0.05 . 1 . . . . 9 LEU N . 15237 1 13 . 1 1 12 12 ALA H H 1 8.688 0.01 . 1 . . . . 10 ALA HN . 15237 1 14 . 1 1 12 12 ALA N N 15 125.656 0.05 . 1 . . . . 10 ALA N . 15237 1 15 . 1 1 13 13 ASP H H 1 8.468 0.01 . 1 . . . . 11 ASP HN . 15237 1 16 . 1 1 13 13 ASP N N 15 119.094 0.05 . 1 . . . . 11 ASP N . 15237 1 17 . 1 1 14 14 GLN H H 1 7.459 0.01 . 1 . . . . 12 GLN HN . 15237 1 18 . 1 1 14 14 GLN N N 15 118.625 0.05 . 1 . . . . 12 GLN N . 15237 1 19 . 1 1 15 15 LEU H H 1 7.573 0.01 . 1 . . . . 13 LEU HN . 15237 1 20 . 1 1 15 15 LEU N N 15 121.168 0.05 . 1 . . . . 13 LEU N . 15237 1 21 . 1 1 16 16 TRP H H 1 8.232 0.01 . 1 . . . . 14 TRP HN . 15237 1 22 . 1 1 16 16 TRP HE1 H 1 9.258 0.01 . 1 . . . . 14 TRP HE1 . 15237 1 23 . 1 1 16 16 TRP N N 15 121.594 0.05 . 1 . . . . 14 TRP N . 15237 1 24 . 1 1 16 16 TRP NE1 N 15 126.125 0.05 . 1 . . . . 14 TRP NE1 . 15237 1 25 . 1 1 17 17 LEU H H 1 8.238 0.01 . 1 . . . . 15 LEU HN . 15237 1 26 . 1 1 17 17 LEU N N 15 117.323 0.05 . 1 . . . . 15 LEU N . 15237 1 27 . 1 1 18 18 THR H H 1 8.156 0.01 . 1 . . . . 16 THR HN . 15237 1 28 . 1 1 18 18 THR N N 15 116.209 0.05 . 1 . . . . 16 THR N . 15237 1 29 . 1 1 19 19 ILE H H 1 7.980 0.01 . 1 . . . . 17 ILE HN . 15237 1 30 . 1 1 19 19 ILE N N 15 121.594 0.05 . 1 . . . . 17 ILE N . 15237 1 31 . 1 1 20 20 GLU H H 1 8.359 0.01 . 1 . . . . 18 GLU HN . 15237 1 32 . 1 1 20 20 GLU N N 15 119.065 0.05 . 1 . . . . 18 GLU N . 15237 1 33 . 1 1 21 21 GLU H H 1 8.704 0.01 . 1 . . . . 19 GLU HN . 15237 1 34 . 1 1 21 21 GLU N N 15 117.062 0.05 . 1 . . . . 19 GLU N . 15237 1 35 . 1 1 22 22 ARG H H 1 7.939 0.01 . 1 . . . . 20 ARG HN . 15237 1 36 . 1 1 22 22 ARG N N 15 118.312 0.05 . 1 . . . . 20 ARG N . 15237 1 37 . 1 1 23 23 LEU H H 1 8.122 0.01 . 1 . . . . 21 LEU HN . 15237 1 38 . 1 1 23 23 LEU N N 15 115.974 0.05 . 1 . . . . 21 LEU N . 15237 1 39 . 1 1 24 24 ASP H H 1 8.322 0.01 . 1 . . . . 22 ASP HN . 15237 1 40 . 1 1 24 24 ASP N N 15 123.312 0.05 . 1 . . . . 22 ASP N . 15237 1 41 . 1 1 25 25 ASP H H 1 7.581 0.01 . 1 . . . . 23 ASP HN . 15237 1 42 . 1 1 25 25 ASP N N 15 118.846 0.05 . 1 . . . . 23 ASP N . 15237 1 43 . 1 1 26 26 TRP H H 1 7.549 0.01 . 1 . . . . 24 TRP HN . 15237 1 44 . 1 1 26 26 TRP HE1 H 1 10.275 0.01 . 1 . . . . 24 TRP HE1 . 15237 1 45 . 1 1 26 26 TRP N N 15 121.357 0.05 . 1 . . . . 24 TRP N . 15237 1 46 . 1 1 26 26 TRP NE1 N 15 129.406 0.05 . 1 . . . . 24 TRP NE1 . 15237 1 47 . 1 1 27 27 ASP H H 1 7.736 0.01 . 1 . . . . 25 ASP HN . 15237 1 48 . 1 1 27 27 ASP N N 15 126.594 0.05 . 1 . . . . 25 ASP N . 15237 1 49 . 1 1 29 29 ASP H H 1 10.235 0.01 . 1 . . . . 27 ASP HN . 15237 1 50 . 1 1 29 29 ASP N N 15 122.219 0.05 . 1 . . . . 27 ASP N . 15237 1 51 . 1 1 30 30 SER H H 1 9.445 0.01 . 1 . . . . 28 SER HN . 15237 1 52 . 1 1 30 30 SER N N 15 118.937 0.05 . 1 . . . . 28 SER N . 15237 1 53 . 1 1 31 31 ASP H H 1 9.014 0.01 . 1 . . . . 29 ASP HN . 15237 1 54 . 1 1 31 31 ASP N N 15 122.219 0.05 . 1 . . . . 29 ASP N . 15237 1 55 . 1 1 32 32 ILE H H 1 7.567 0.01 . 1 . . . . 30 ILE HN . 15237 1 56 . 1 1 32 32 ILE N N 15 125.073 0.05 . 1 . . . . 30 ILE N . 15237 1 57 . 1 1 33 33 LYS H H 1 8.094 0.01 . 1 . . . . 31 LYS HN . 15237 1 58 . 1 1 33 33 LYS N N 15 125.187 0.05 . 1 . . . . 31 LYS N . 15237 1 59 . 1 1 34 34 CYS H H 1 8.843 0.01 . 1 . . . . 32 CYS HN . 15237 1 60 . 1 1 34 34 CYS N N 15 121.750 0.05 . 1 . . . . 32 CYS N . 15237 1 61 . 1 1 35 35 GLU H H 1 8.802 0.01 . 1 . . . . 33 GLU HN . 15237 1 62 . 1 1 35 35 GLU N N 15 127.375 0.05 . 1 . . . . 33 GLU N . 15237 1 63 . 1 1 36 36 ILE H H 1 8.892 0.01 . 1 . . . . 34 ILE HN . 15237 1 64 . 1 1 36 36 ILE N N 15 125.344 0.05 . 1 . . . . 34 ILE N . 15237 1 65 . 1 1 37 37 ASN H H 1 8.656 0.01 . 1 . . . . 35 ASN HN . 15237 1 66 . 1 1 37 37 ASN N N 15 125.500 0.05 . 1 . . . . 35 ASN N . 15237 1 67 . 1 1 40 40 VAL H H 1 7.956 0.01 . 1 . . . . 38 VAL HN . 15237 1 68 . 1 1 40 40 VAL N N 15 123.781 0.05 . 1 . . . . 38 VAL N . 15237 1 69 . 1 1 41 41 LEU H H 1 8.997 0.01 . 1 . . . . 39 LEU HN . 15237 1 70 . 1 1 41 41 LEU N N 15 134.094 0.05 . 1 . . . . 39 LEU N . 15237 1 71 . 1 1 42 42 THR H H 1 9.111 0.01 . 1 . . . . 40 THR HN . 15237 1 72 . 1 1 42 42 THR N N 15 122.219 0.05 . 1 . . . . 40 THR N . 15237 1 73 . 1 1 43 43 ILE H H 1 9.706 0.01 . 1 . . . . 41 ILE HN . 15237 1 74 . 1 1 43 43 ILE N N 15 131.125 0.05 . 1 . . . . 41 ILE N . 15237 1 75 . 1 1 44 44 THR H H 1 8.688 0.01 . 1 . . . . 42 THR HN . 15237 1 76 . 1 1 44 44 THR N N 15 122.062 0.05 . 1 . . . . 42 THR N . 15237 1 77 . 1 1 45 45 PHE H H 1 8.566 0.01 . 1 . . . . 43 PHE HN . 15237 1 78 . 1 1 45 45 PHE N N 15 126.281 0.05 . 1 . . . . 43 PHE N . 15237 1 79 . 1 1 46 46 GLU H H 1 9.242 0.01 . 1 . . . . 44 GLU HN . 15237 1 80 . 1 1 46 46 GLU N N 15 125.500 0.05 . 1 . . . . 44 GLU N . 15237 1 81 . 1 1 47 47 ASN H H 1 8.395 0.01 . 1 . . . . 45 ASN HN . 15237 1 82 . 1 1 47 47 ASN N N 15 113.781 0.05 . 1 . . . . 45 ASN N . 15237 1 83 . 1 1 48 48 GLY H H 1 8.631 0.01 . 1 . . . . 46 GLY HN . 15237 1 84 . 1 1 48 48 GLY N N 15 109.875 0.05 . 1 . . . . 46 GLY N . 15237 1 85 . 1 1 49 49 SER H H 1 8.256 0.01 . 1 . . . . 47 SER HN . 15237 1 86 . 1 1 49 49 SER N N 15 117.166 0.05 . 1 . . . . 47 SER N . 15237 1 87 . 1 1 50 50 LYS H H 1 8.469 0.01 . 1 . . . . 48 LYS HN . 15237 1 88 . 1 1 50 50 LYS N N 15 115.346 0.05 . 1 . . . . 48 LYS N . 15237 1 89 . 1 1 51 51 ILE H H 1 9.299 0.01 . 1 . . . . 49 ILE HN . 15237 1 90 . 1 1 51 51 ILE N N 15 123.625 0.05 . 1 . . . . 49 ILE N . 15237 1 91 . 1 1 52 52 ILE H H 1 8.745 0.01 . 1 . . . . 50 ILE HN . 15237 1 92 . 1 1 52 52 ILE N N 15 127.219 0.05 . 1 . . . . 50 ILE N . 15237 1 93 . 1 1 53 53 ILE H H 1 9.714 0.01 . 1 . . . . 51 ILE HN . 15237 1 94 . 1 1 53 53 ILE N N 15 130.500 0.05 . 1 . . . . 51 ILE N . 15237 1 95 . 1 1 54 54 ASN H H 1 9.388 0.01 . 1 . . . . 52 ASN HN . 15237 1 96 . 1 1 54 54 ASN N N 15 122.531 0.05 . 1 . . . . 52 ASN N . 15237 1 97 . 1 1 55 55 ARG H H 1 9.160 0.01 . 1 . . . . 53 ARG HN . 15237 1 98 . 1 1 55 55 ARG N N 15 120.500 0.05 . 1 . . . . 53 ARG N . 15237 1 99 . 1 1 56 56 GLN H H 1 8.778 0.01 . 1 . . . . 54 GLN HN . 15237 1 100 . 1 1 56 56 GLN N N 15 124.249 0.05 . 1 . . . . 54 GLN N . 15237 1 101 . 1 1 57 57 GLU H H 1 9.046 0.01 . 1 . . . . 55 GLU HN . 15237 1 102 . 1 1 57 57 GLU N N 15 125.344 0.05 . 1 . . . . 55 GLU N . 15237 1 103 . 1 1 59 59 LEU H H 1 6.425 0.01 . 1 . . . . 57 LEU HN . 15237 1 104 . 1 1 59 59 LEU N N 15 110.969 0.05 . 1 . . . . 57 LEU N . 15237 1 105 . 1 1 60 60 HIS H H 1 7.837 0.01 . 1 . . . . 58 HIS HN . 15237 1 106 . 1 1 60 60 HIS N N 15 116.240 0.05 . 1 . . . . 58 HIS N . 15237 1 107 . 1 1 61 61 GLN H H 1 7.223 0.01 . 1 . . . . 59 GLN HN . 15237 1 108 . 1 1 61 61 GLN N N 15 110.969 0.05 . 1 . . . . 59 GLN N . 15237 1 109 . 1 1 62 62 VAL H H 1 8.338 0.01 . 1 . . . . 60 VAL HN . 15237 1 110 . 1 1 62 62 VAL N N 15 119.250 0.05 . 1 . . . . 60 VAL N . 15237 1 111 . 1 1 63 63 TRP H H 1 9.689 0.01 . 1 . . . . 61 TRP HN . 15237 1 112 . 1 1 63 63 TRP HE1 H 1 10.332 0.01 . 1 . . . . 61 TRP HE1 . 15237 1 113 . 1 1 63 63 TRP N N 15 129.719 0.05 . 1 . . . . 61 TRP N . 15237 1 114 . 1 1 63 63 TRP NE1 N 15 127.687 0.05 . 1 . . . . 61 TRP NE1 . 15237 1 115 . 1 1 64 64 LEU H H 1 9.535 0.01 . 1 . . . . 62 LEU HN . 15237 1 116 . 1 1 64 64 LEU N N 15 123.937 0.05 . 1 . . . . 62 LEU N . 15237 1 117 . 1 1 65 65 ALA H H 1 9.730 0.01 . 1 . . . . 63 ALA HN . 15237 1 118 . 1 1 65 65 ALA N N 15 131.906 0.05 . 1 . . . . 63 ALA N . 15237 1 119 . 1 1 66 66 THR H H 1 8.501 0.01 . 1 . . . . 64 THR HN . 15237 1 120 . 1 1 66 66 THR N N 15 113.937 0.05 . 1 . . . . 64 THR N . 15237 1 121 . 1 1 67 67 LYS H H 1 8.664 0.01 . 1 . . . . 65 LYS HN . 15237 1 122 . 1 1 67 67 LYS N N 15 120.344 0.05 . 1 . . . . 65 LYS N . 15237 1 123 . 1 1 68 68 GLN H H 1 8.037 0.01 . 1 . . . . 66 GLN HN . 15237 1 124 . 1 1 68 68 GLN N N 15 114.562 0.05 . 1 . . . . 66 GLN N . 15237 1 125 . 1 1 69 69 GLY H H 1 7.410 0.01 . 1 . . . . 67 GLY HN . 15237 1 126 . 1 1 69 69 GLY N N 15 107.687 0.05 . 1 . . . . 67 GLY N . 15237 1 127 . 1 1 70 70 GLY H H 1 7.866 0.01 . 1 . . . . 68 GLY HN . 15237 1 128 . 1 1 70 70 GLY N N 15 108.000 0.05 . 1 . . . . 68 GLY N . 15237 1 129 . 1 1 71 71 TYR H H 1 8.892 0.01 . 1 . . . . 69 TYR HN . 15237 1 130 . 1 1 71 71 TYR N N 15 119.094 0.05 . 1 . . . . 69 TYR N . 15237 1 131 . 1 1 72 72 HIS H H 1 9.836 0.01 . 1 . . . . 70 HIS HN . 15237 1 132 . 1 1 72 72 HIS N N 15 124.875 0.05 . 1 . . . . 70 HIS N . 15237 1 133 . 1 1 74 74 ASP H H 1 8.631 0.01 . 1 . . . . 72 ASP HN . 15237 1 134 . 1 1 74 74 ASP N N 15 121.469 0.05 . 1 . . . . 72 ASP N . 15237 1 135 . 1 1 75 75 LEU H H 1 8.525 0.01 . 1 . . . . 73 LEU HN . 15237 1 136 . 1 1 75 75 LEU N N 15 123.312 0.05 . 1 . . . . 73 LEU N . 15237 1 137 . 1 1 76 76 LYS H H 1 9.144 0.01 . 1 . . . . 74 LYS HN . 15237 1 138 . 1 1 76 76 LYS N N 15 130.969 0.05 . 1 . . . . 74 LYS N . 15237 1 139 . 1 1 77 77 GLY H H 1 9.114 0.01 . 1 . . . . 75 GLY HN . 15237 1 140 . 1 1 77 77 GLY N N 15 118.019 0.05 . 1 . . . . 75 GLY N . 15237 1 141 . 1 1 78 78 ASP H H 1 8.413 0.01 . 1 . . . . 76 ASP HN . 15237 1 142 . 1 1 78 78 ASP N N 15 124.539 0.05 . 1 . . . . 76 ASP N . 15237 1 143 . 1 1 79 79 GLU H H 1 7.589 0.01 . 1 . . . . 77 GLU HN . 15237 1 144 . 1 1 79 79 GLU N N 15 118.937 0.05 . 1 . . . . 77 GLU N . 15237 1 145 . 1 1 80 80 TRP H H 1 8.770 0.01 . 1 . . . . 78 TRP HN . 15237 1 146 . 1 1 80 80 TRP HE1 H 1 9.649 0.01 . 1 . . . . 78 TRP HE1 . 15237 1 147 . 1 1 80 80 TRP N N 15 124.406 0.05 . 1 . . . . 78 TRP N . 15237 1 148 . 1 1 80 80 TRP NE1 N 15 127.531 0.05 . 1 . . . . 78 TRP NE1 . 15237 1 149 . 1 1 81 81 ILE H H 1 9.445 0.01 . 1 . . . . 79 ILE HN . 15237 1 150 . 1 1 81 81 ILE N N 15 125.187 0.05 . 1 . . . . 79 ILE N . 15237 1 151 . 1 1 82 82 CYS H H 1 9.478 0.01 . 1 . . . . 80 CYS HN . 15237 1 152 . 1 1 82 82 CYS N N 15 134.562 0.05 . 1 . . . . 80 CYS N . 15237 1 153 . 1 1 83 83 ASP H H 1 9.022 0.01 . 1 . . . . 81 ASP HN . 15237 1 154 . 1 1 83 83 ASP N N 15 131.281 0.05 . 1 . . . . 81 ASP N . 15237 1 155 . 1 1 86 86 GLY H H 1 8.037 0.01 . 1 . . . . 84 GLY HN . 15237 1 156 . 1 1 86 86 GLY N N 15 111.750 0.05 . 1 . . . . 84 GLY N . 15237 1 157 . 1 1 88 88 THR H H 1 9.307 0.01 . 1 . . . . 86 THR HN . 15237 1 158 . 1 1 88 88 THR N N 15 111.594 0.05 . 1 . . . . 86 THR N . 15237 1 159 . 1 1 89 89 PHE H H 1 8.224 0.01 . 1 . . . . 87 PHE HN . 15237 1 160 . 1 1 89 89 PHE N N 15 120.500 0.05 . 1 . . . . 87 PHE N . 15237 1 161 . 1 1 90 90 TRP H H 1 7.386 0.01 . 1 . . . . 88 TRP HN . 15237 1 162 . 1 1 90 90 TRP HE1 H 1 10.438 0.01 . 1 . . . . 88 TRP HE1 . 15237 1 163 . 1 1 90 90 TRP N N 15 115.031 0.05 . 1 . . . . 88 TRP N . 15237 1 164 . 1 1 90 90 TRP NE1 N 15 128.781 0.05 . 1 . . . . 88 TRP NE1 . 15237 1 165 . 1 1 91 91 ASP H H 1 7.549 0.01 . 1 . . . . 89 ASP HN . 15237 1 166 . 1 1 91 91 ASP N N 15 117.219 0.05 . 1 . . . . 89 ASP N . 15237 1 167 . 1 1 92 92 LEU H H 1 7.785 0.01 . 1 . . . . 90 LEU HN . 15237 1 168 . 1 1 92 92 LEU N N 15 120.031 0.05 . 1 . . . . 90 LEU N . 15237 1 169 . 1 1 93 93 LEU H H 1 8.688 0.01 . 1 . . . . 91 LEU HN . 15237 1 170 . 1 1 93 93 LEU N N 15 120.415 0.05 . 1 . . . . 91 LEU N . 15237 1 171 . 1 1 94 94 GLU H H 1 8.509 0.01 . 1 . . . . 92 GLU HN . 15237 1 172 . 1 1 94 94 GLU N N 15 117.219 0.05 . 1 . . . . 92 GLU N . 15237 1 173 . 1 1 95 95 GLN H H 1 8.092 0.01 . 1 . . . . 93 GLN HN . 15237 1 174 . 1 1 95 95 GLN N N 15 120.478 0.05 . 1 . . . . 93 GLN N . 15237 1 175 . 1 1 96 96 ALA H H 1 8.183 0.01 . 1 . . . . 94 ALA HN . 15237 1 176 . 1 1 96 96 ALA N N 15 122.219 0.05 . 1 . . . . 94 ALA N . 15237 1 177 . 1 1 97 97 ALA H H 1 8.570 0.01 . 1 . . . . 95 ALA HN . 15237 1 178 . 1 1 97 97 ALA N N 15 119.719 0.05 . 1 . . . . 95 ALA N . 15237 1 179 . 1 1 98 98 THR H H 1 8.224 0.01 . 1 . . . . 96 THR HN . 15237 1 180 . 1 1 98 98 THR N N 15 115.500 0.05 . 1 . . . . 96 THR N . 15237 1 181 . 1 1 99 99 GLN H H 1 7.752 0.01 . 1 . . . . 97 GLN HN . 15237 1 182 . 1 1 99 99 GLN N N 15 121.125 0.05 . 1 . . . . 97 GLN N . 15237 1 183 . 1 1 100 100 GLN H H 1 7.996 0.01 . 1 . . . . 98 GLN HN . 15237 1 184 . 1 1 100 100 GLN N N 15 116.437 0.05 . 1 . . . . 98 GLN N . 15237 1 185 . 1 1 101 101 ALA H H 1 8.379 0.01 . 1 . . . . 99 ALA HN . 15237 1 186 . 1 1 101 101 ALA N N 15 118.937 0.05 . 1 . . . . 99 ALA N . 15237 1 187 . 1 1 102 102 GLY H H 1 7.606 0.01 . 1 . . . . 100 GLY HN . 15237 1 188 . 1 1 102 102 GLY N N 15 103.625 0.05 . 1 . . . . 100 GLY N . 15237 1 189 . 1 1 103 103 GLU H H 1 7.736 0.01 . 1 . . . . 101 GLU HN . 15237 1 190 . 1 1 103 103 GLU N N 15 115.187 0.05 . 1 . . . . 101 GLU N . 15237 1 191 . 1 1 104 104 THR H H 1 8.451 0.01 . 1 . . . . 102 THR HN . 15237 1 192 . 1 1 104 104 THR N N 15 115.142 0.05 . 1 . . . . 102 THR N . 15237 1 193 . 1 1 105 105 VAL H H 1 8.363 0.01 . 1 . . . . 103 VAL HN . 15237 1 194 . 1 1 105 105 VAL N N 15 130.187 0.05 . 1 . . . . 103 VAL N . 15237 1 195 . 1 1 106 106 SER H H 1 7.842 0.01 . 1 . . . . 104 SER HN . 15237 1 196 . 1 1 106 106 SER N N 15 118.312 0.05 . 1 . . . . 104 SER N . 15237 1 197 . 1 1 107 107 PHE H H 1 9.689 0.01 . 1 . . . . 105 PHE HN . 15237 1 198 . 1 1 107 107 PHE N N 15 123.937 0.05 . 1 . . . . 105 PHE N . 15237 1 199 . 1 1 108 108 ARG H H 1 7.551 0.01 . 1 . . . . 106 ARG HN . 15237 1 200 . 1 1 108 108 ARG N N 15 125.340 0.05 . 1 . . . . 106 ARG N . 15237 1 stop_ save_