data_5200 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5200 _Entry.Title ; Sequence-specific 1H, 13C and 15N chemical shift assignment of DnaA domain IV ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-11-04 _Entry.Accession_date 2001-11-05 _Entry.Last_release_date 2003-06-10 _Entry.Original_release_date 2003-06-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Taiji Imoto . . . 5200 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5200 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 165 5200 '13C chemical shifts' 274 5200 '15N chemical shifts' 89 5200 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 . . 2003-06-10 2001-11-04 original author . 5200 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5200 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22322782 _Citation.DOI . _Citation.PubMed_ID 12435387 _Citation.Full_citation . _Citation.Title ; Determination of the Secondary Structure in Solution of the Escherichia coli DnaA DNA-binding Domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 299 _Citation.Journal_issue 1 _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 42 _Citation.Page_last 48 _Citation.Year 2002 _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 Takayuki Obita . . . 5200 1 2 Takafumi Iwura . . . 5200 1 3 Masayuki Su'etsugu . . . 5200 1 4 Yoichiro Yoshida . . . 5200 1 5 Yoshitsugu Tanaka . . . 5200 1 6 Tsutomu Katayama . . . 5200 1 7 Tadashi Ueda . . . 5200 1 8 Taiji Imoto . . . 5200 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_DnaA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_DnaA _Assembly.Entry_ID 5200 _Assembly.ID 1 _Assembly.Name 'DnaA domain IV' _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 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5200 1 stop_ 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 'DnaA domain IV' 1 $DnaA . . . native . . . . . 5200 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'DnaA domain IV' system 5200 1 DnaA abbreviation 5200 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DnaA _Entity.Sf_category entity _Entity.Sf_framecode DnaA _Entity.Entry_ID 5200 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'chromosome replication initiator' _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 ; MVTIDNIQKTVAEYYKIKVA DLLSKRRSRSVARPRQMAMA LAKELTNHSLPEIGDAFGGR DHTTVLHACRKIEQLREESH DIKEDFSNLIRTLSS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 95 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 2015-01-28 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 PDB 1J1V . "Crystal Structure Of Dnaa Domainiv Complexed With Dnaabox Dna" . . . . . 98.95 94 97.87 97.87 1.76e-59 . . . . 5200 1 2 no DBJ BAB38060 . "replication initiation protein DnaA [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 467 98.95 100.00 3.87e-58 . . . . 5200 1 3 no DBJ BAE73276 . "chromosomal replication initiator protein DnaA [Sodalis glossinidius str. 'morsitans']" . . . . . 100.00 464 97.89 100.00 1.57e-57 . . . . 5200 1 4 no DBJ BAE77592 . "chromosomal replication initiator protein DnaA, DNA-binding transcriptional dual regulator [Escherichia coli str. K-12 substr. " . . . . . 100.00 467 98.95 100.00 4.04e-58 . . . . 5200 1 5 no DBJ BAG79512 . "DNA replication initiator protein DnaA [Escherichia coli SE11]" . . . . . 100.00 467 98.95 100.00 4.04e-58 . . . . 5200 1 6 no DBJ BAH65893 . "chromosomal replication initiation protein [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" . . . . . 100.00 467 98.95 100.00 4.12e-58 . . . . 5200 1 7 no EMBL CAD03157 . "chromosomal replication initiator protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 466 97.89 100.00 9.62e-58 . . . . 5200 1 8 no EMBL CAE12296 . "Chromosomal replication initiator protein DnaA [Photorhabdus luminescens subsp. laumondii TTO1]" . . . . . 100.00 462 98.95 100.00 4.51e-58 . . . . 5200 1 9 no EMBL CAG77337 . "chromosomal replication initiator protein [Pectobacterium atrosepticum SCRI1043]" . . . . . 100.00 465 97.89 100.00 1.24e-57 . . . . 5200 1 10 no EMBL CAH23181 . "chromosomal replication initiator protein [Yersinia pseudotuberculosis IP 32953]" . . . . . 100.00 462 98.95 100.00 5.01e-58 . . . . 5200 1 11 no EMBL CAL14189 . "chromosomal replication initiator protein [Yersinia enterocolitica subsp. enterocolitica 8081]" . . . . . 100.00 462 98.95 100.00 5.94e-58 . . . . 5200 1 12 no GB AAA02815 . "dnaA protein [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 100.00 466 97.89 100.00 9.62e-58 . . . . 5200 1 13 no GB AAA02924 . "DnaA [Serratia marcescens]" . . . . . 100.00 464 98.95 100.00 4.22e-58 . . . . 5200 1 14 no GB AAA83958 . "dnaA [Proteus mirabilis]" . . . . . 100.00 466 98.95 100.00 5.61e-58 . . . . 5200 1 15 no GB AAB59149 . "DnaA protein (gtg start codon) [Escherichia coli]" . . . . . 100.00 467 98.95 100.00 4.04e-58 . . . . 5200 1 16 no GB AAC76725 . "chromosomal replication initiator protein DnaA, DNA-binding transcriptional dual regulator [Escherichia coli str. K-12 substr. " . . . . . 100.00 467 98.95 100.00 4.04e-58 . . . . 5200 1 17 no PIR AI0957 . "chromosomal replication initiator protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" . . . . . 100.00 466 97.89 100.00 9.62e-58 . . . . 5200 1 18 no REF NP_290335 . "chromosome replication initiator DnaA [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 467 98.95 100.00 3.87e-58 . . . . 5200 1 19 no REF NP_312664 . "chromosomal replication initiation protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 467 98.95 100.00 3.87e-58 . . . . 5200 1 20 no REF NP_418157 . "chromosomal replication initiator protein DnaA, DNA-binding transcriptional dual regulator [Escherichia coli str. K-12 substr. " . . . . . 100.00 467 98.95 100.00 4.04e-58 . . . . 5200 1 21 no REF NP_458104 . "chromosomal replication initiator protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 466 97.89 100.00 9.62e-58 . . . . 5200 1 22 no REF NP_462738 . "chromosomal replication initiation protein DnaA [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 100.00 466 97.89 100.00 9.03e-58 . . . . 5200 1 23 no SP A1JT80 . "RecName: Full=Chromosomal replication initiator protein DnaA [Yersinia enterocolitica subsp. enterocolitica 8081]" . . . . . 100.00 462 98.95 100.00 5.94e-58 . . . . 5200 1 24 no SP A4TGL5 . "RecName: Full=Chromosomal replication initiator protein DnaA [Yersinia pestis Pestoides F]" . . . . . 100.00 462 98.95 100.00 5.01e-58 . . . . 5200 1 25 no SP A7FPB7 . "RecName: Full=Chromosomal replication initiator protein DnaA [Yersinia pseudotuberculosis IP 31758]" . . . . . 100.00 462 98.95 100.00 5.01e-58 . . . . 5200 1 26 no SP A7ZTQ8 . "RecName: Full=Chromosomal replication initiator protein DnaA [Escherichia coli E24377A]" . . . . . 100.00 467 98.95 100.00 4.04e-58 . . . . 5200 1 27 no SP A8A6G3 . "RecName: Full=Chromosomal replication initiator protein DnaA [Escherichia coli HS]" . . . . . 100.00 467 98.95 100.00 4.04e-58 . . . . 5200 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'chromosome replication initiator' common 5200 1 'DnaA domain IV' abbreviation 5200 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 . MET . 5200 1 2 . VAL . 5200 1 3 . THR . 5200 1 4 . ILE . 5200 1 5 . ASP . 5200 1 6 . ASN . 5200 1 7 . ILE . 5200 1 8 . GLN . 5200 1 9 . LYS . 5200 1 10 . THR . 5200 1 11 . VAL . 5200 1 12 . ALA . 5200 1 13 . GLU . 5200 1 14 . TYR . 5200 1 15 . TYR . 5200 1 16 . LYS . 5200 1 17 . ILE . 5200 1 18 . LYS . 5200 1 19 . VAL . 5200 1 20 . ALA . 5200 1 21 . ASP . 5200 1 22 . LEU . 5200 1 23 . LEU . 5200 1 24 . SER . 5200 1 25 . LYS . 5200 1 26 . ARG . 5200 1 27 . ARG . 5200 1 28 . SER . 5200 1 29 . ARG . 5200 1 30 . SER . 5200 1 31 . VAL . 5200 1 32 . ALA . 5200 1 33 . ARG . 5200 1 34 . PRO . 5200 1 35 . ARG . 5200 1 36 . GLN . 5200 1 37 . MET . 5200 1 38 . ALA . 5200 1 39 . MET . 5200 1 40 . ALA . 5200 1 41 . LEU . 5200 1 42 . ALA . 5200 1 43 . LYS . 5200 1 44 . GLU . 5200 1 45 . LEU . 5200 1 46 . THR . 5200 1 47 . ASN . 5200 1 48 . HIS . 5200 1 49 . SER . 5200 1 50 . LEU . 5200 1 51 . PRO . 5200 1 52 . GLU . 5200 1 53 . ILE . 5200 1 54 . GLY . 5200 1 55 . ASP . 5200 1 56 . ALA . 5200 1 57 . PHE . 5200 1 58 . GLY . 5200 1 59 . GLY . 5200 1 60 . ARG . 5200 1 61 . ASP . 5200 1 62 . HIS . 5200 1 63 . THR . 5200 1 64 . THR . 5200 1 65 . VAL . 5200 1 66 . LEU . 5200 1 67 . HIS . 5200 1 68 . ALA . 5200 1 69 . CYS . 5200 1 70 . ARG . 5200 1 71 . LYS . 5200 1 72 . ILE . 5200 1 73 . GLU . 5200 1 74 . GLN . 5200 1 75 . LEU . 5200 1 76 . ARG . 5200 1 77 . GLU . 5200 1 78 . GLU . 5200 1 79 . SER . 5200 1 80 . HIS . 5200 1 81 . ASP . 5200 1 82 . ILE . 5200 1 83 . LYS . 5200 1 84 . GLU . 5200 1 85 . ASP . 5200 1 86 . PHE . 5200 1 87 . SER . 5200 1 88 . ASN . 5200 1 89 . LEU . 5200 1 90 . ILE . 5200 1 91 . ARG . 5200 1 92 . THR . 5200 1 93 . LEU . 5200 1 94 . SER . 5200 1 95 . SER . 5200 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 . MET 1 1 5200 1 . VAL 2 2 5200 1 . THR 3 3 5200 1 . ILE 4 4 5200 1 . ASP 5 5 5200 1 . ASN 6 6 5200 1 . ILE 7 7 5200 1 . GLN 8 8 5200 1 . LYS 9 9 5200 1 . THR 10 10 5200 1 . VAL 11 11 5200 1 . ALA 12 12 5200 1 . GLU 13 13 5200 1 . TYR 14 14 5200 1 . TYR 15 15 5200 1 . LYS 16 16 5200 1 . ILE 17 17 5200 1 . LYS 18 18 5200 1 . VAL 19 19 5200 1 . ALA 20 20 5200 1 . ASP 21 21 5200 1 . LEU 22 22 5200 1 . LEU 23 23 5200 1 . SER 24 24 5200 1 . LYS 25 25 5200 1 . ARG 26 26 5200 1 . ARG 27 27 5200 1 . SER 28 28 5200 1 . ARG 29 29 5200 1 . SER 30 30 5200 1 . VAL 31 31 5200 1 . ALA 32 32 5200 1 . ARG 33 33 5200 1 . PRO 34 34 5200 1 . ARG 35 35 5200 1 . GLN 36 36 5200 1 . MET 37 37 5200 1 . ALA 38 38 5200 1 . MET 39 39 5200 1 . ALA 40 40 5200 1 . LEU 41 41 5200 1 . ALA 42 42 5200 1 . LYS 43 43 5200 1 . GLU 44 44 5200 1 . LEU 45 45 5200 1 . THR 46 46 5200 1 . ASN 47 47 5200 1 . HIS 48 48 5200 1 . SER 49 49 5200 1 . LEU 50 50 5200 1 . PRO 51 51 5200 1 . GLU 52 52 5200 1 . ILE 53 53 5200 1 . GLY 54 54 5200 1 . ASP 55 55 5200 1 . ALA 56 56 5200 1 . PHE 57 57 5200 1 . GLY 58 58 5200 1 . GLY 59 59 5200 1 . ARG 60 60 5200 1 . ASP 61 61 5200 1 . HIS 62 62 5200 1 . THR 63 63 5200 1 . THR 64 64 5200 1 . VAL 65 65 5200 1 . LEU 66 66 5200 1 . HIS 67 67 5200 1 . ALA 68 68 5200 1 . CYS 69 69 5200 1 . ARG 70 70 5200 1 . LYS 71 71 5200 1 . ILE 72 72 5200 1 . GLU 73 73 5200 1 . GLN 74 74 5200 1 . LEU 75 75 5200 1 . ARG 76 76 5200 1 . GLU 77 77 5200 1 . GLU 78 78 5200 1 . SER 79 79 5200 1 . HIS 80 80 5200 1 . ASP 81 81 5200 1 . ILE 82 82 5200 1 . LYS 83 83 5200 1 . GLU 84 84 5200 1 . ASP 85 85 5200 1 . PHE 86 86 5200 1 . SER 87 87 5200 1 . ASN 88 88 5200 1 . LEU 89 89 5200 1 . ILE 90 90 5200 1 . ARG 91 91 5200 1 . THR 92 92 5200 1 . LEU 93 93 5200 1 . SER 94 94 5200 1 . SER 95 95 5200 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 5200 _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 $DnaA . 562 . . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 5200 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 5200 _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 $DnaA . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5200 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5200 _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 'chromosome replication initiator' . . . 1 $DnaA . . 2.0 . . mM . . . . 5200 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5200 _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 pH 6.0 0.1 n/a 5200 1 temperature 303 0.1 K 5200 1 'ionic strength' 0.1 0.01 M 5200 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5200 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5200 _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_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5200 _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 NMR_spectrometer Varian Inova . 600 . . . 5200 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 5200 _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 '1H-15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5200 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 5200 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5200 _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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5200 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5200 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect . . . . . . . . . . 5200 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5200 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5200 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 1 1 MET C C 13 179.3 0.05 . . . . . . . . . . 5200 1 2 . 1 1 1 1 MET CA C 13 55 0.05 . . . . . . . . . . 5200 1 3 . 1 1 2 2 VAL H H 1 8.62 0.02 . . . . . . . . . . 5200 1 4 . 1 1 2 2 VAL HA H 1 4.44 0.02 . . . . . . . . . . 5200 1 5 . 1 1 2 2 VAL C C 13 174.8 0.05 . . . . . . . . . . 5200 1 6 . 1 1 2 2 VAL CA C 13 61.8 0.05 . . . . . . . . . . 5200 1 7 . 1 1 2 2 VAL CB C 13 33.0 0.05 . . . . . . . . . . 5200 1 8 . 1 1 2 2 VAL N N 15 126.3 0.05 . . . . . . . . . . 5200 1 9 . 1 1 3 3 THR H H 1 8.10 0.02 . . . . . . . . . . 5200 1 10 . 1 1 3 3 THR HA H 1 4.82 0.02 . . . . . . . . . . 5200 1 11 . 1 1 3 3 THR C C 13 176.1 0.05 . . . . . . . . . . 5200 1 12 . 1 1 3 3 THR CA C 13 59.2 0.05 . . . . . . . . . . 5200 1 13 . 1 1 3 3 THR CB C 13 71.5 0.05 . . . . . . . . . . 5200 1 14 . 1 1 3 3 THR N N 15 115.8 0.05 . . . . . . . . . . 5200 1 15 . 1 1 4 4 ILE H H 1 9.29 0.02 . . . . . . . . . . 5200 1 16 . 1 1 4 4 ILE HA H 1 3.52 0.02 . . . . . . . . . . 5200 1 17 . 1 1 4 4 ILE C C 13 177.7 0.05 . . . . . . . . . . 5200 1 18 . 1 1 4 4 ILE CA C 13 66.0 0.05 . . . . . . . . . . 5200 1 19 . 1 1 4 4 ILE CB C 13 36.5 0.05 . . . . . . . . . . 5200 1 20 . 1 1 4 4 ILE N N 15 123.5 0.05 . . . . . . . . . . 5200 1 21 . 1 1 5 5 ASP H H 1 8.48 0.02 . . . . . . . . . . 5200 1 22 . 1 1 5 5 ASP HA H 1 4.18 0.02 . . . . . . . . . . 5200 1 23 . 1 1 5 5 ASP C C 13 177.9 0.05 . . . . . . . . . . 5200 1 24 . 1 1 5 5 ASP CA C 13 57.5 0.05 . . . . . . . . . . 5200 1 25 . 1 1 5 5 ASP CB C 13 40.8 0.05 . . . . . . . . . . 5200 1 26 . 1 1 5 5 ASP N N 15 121.1 0.05 . . . . . . . . . . 5200 1 27 . 1 1 6 6 ASN H H 1 7.80 0.02 . . . . . . . . . . 5200 1 28 . 1 1 6 6 ASN HA H 1 4.54 0.02 . . . . . . . . . . 5200 1 29 . 1 1 6 6 ASN C C 13 179 0.05 . . . . . . . . . . 5200 1 30 . 1 1 6 6 ASN CA C 13 56.1 0.05 . . . . . . . . . . 5200 1 31 . 1 1 6 6 ASN CB C 13 38.7 0.05 . . . . . . . . . . 5200 1 32 . 1 1 6 6 ASN N N 15 119.5 0.05 . . . . . . . . . . 5200 1 33 . 1 1 7 7 ILE H H 1 8.11 0.02 . . . . . . . . . . 5200 1 34 . 1 1 7 7 ILE HA H 1 3.54 0.02 . . . . . . . . . . 5200 1 35 . 1 1 7 7 ILE C C 13 177.3 0.05 . . . . . . . . . . 5200 1 36 . 1 1 7 7 ILE CA C 13 66.7 0.05 . . . . . . . . . . 5200 1 37 . 1 1 7 7 ILE CB C 13 38.3 0.05 . . . . . . . . . . 5200 1 38 . 1 1 7 7 ILE N N 15 124.3 0.05 . . . . . . . . . . 5200 1 39 . 1 1 8 8 GLN H H 1 8.64 0.02 . . . . . . . . . . 5200 1 40 . 1 1 8 8 GLN HA H 1 3.54 0.02 . . . . . . . . . . 5200 1 41 . 1 1 8 8 GLN C C 13 177.1 0.05 . . . . . . . . . . 5200 1 42 . 1 1 8 8 GLN CA C 13 60 0.05 . . . . . . . . . . 5200 1 43 . 1 1 8 8 GLN CB C 13 27.3 0.05 . . . . . . . . . . 5200 1 44 . 1 1 8 8 GLN N N 15 118.9 0.05 . . . . . . . . . . 5200 1 45 . 1 1 9 9 LYS H H 1 8.11 0.02 . . . . . . . . . . 5200 1 46 . 1 1 9 9 LYS HA H 1 3.80 0.02 . . . . . . . . . . 5200 1 47 . 1 1 9 9 LYS C C 13 178.8 0.05 . . . . . . . . . . 5200 1 48 . 1 1 9 9 LYS CA C 13 59.9 0.05 . . . . . . . . . . 5200 1 49 . 1 1 9 9 LYS CB C 13 32.7 0.05 . . . . . . . . . . 5200 1 50 . 1 1 9 9 LYS N N 15 119.5 0.05 . . . . . . . . . . 5200 1 51 . 1 1 10 10 THR H H 1 8.27 0.02 . . . . . . . . . . 5200 1 52 . 1 1 10 10 THR HA H 1 4.13 0.02 . . . . . . . . . . 5200 1 53 . 1 1 10 10 THR C C 13 176.9 0.05 . . . . . . . . . . 5200 1 54 . 1 1 10 10 THR CA C 13 67.1 0.05 . . . . . . . . . . 5200 1 55 . 1 1 10 10 THR CB C 13 67.7 0.05 . . . . . . . . . . 5200 1 56 . 1 1 10 10 THR N N 15 118.6 0.05 . . . . . . . . . . 5200 1 57 . 1 1 11 11 VAL H H 1 8.74 0.02 . . . . . . . . . . 5200 1 58 . 1 1 11 11 VAL HA H 1 3.56 0.02 . . . . . . . . . . 5200 1 59 . 1 1 11 11 VAL C C 13 178.8 0.05 . . . . . . . . . . 5200 1 60 . 1 1 11 11 VAL CA C 13 67.1 0.05 . . . . . . . . . . 5200 1 61 . 1 1 11 11 VAL CB C 13 31.5 0.05 . . . . . . . . . . 5200 1 62 . 1 1 11 11 VAL N N 15 124.3 0.05 . . . . . . . . . . 5200 1 63 . 1 1 12 12 ALA H H 1 8.34 0.02 . . . . . . . . . . 5200 1 64 . 1 1 12 12 ALA HA H 1 3.79 0.02 . . . . . . . . . . 5200 1 65 . 1 1 12 12 ALA C C 13 179 0.05 . . . . . . . . . . 5200 1 66 . 1 1 12 12 ALA CA C 13 56 0.05 . . . . . . . . . . 5200 1 67 . 1 1 12 12 ALA CB C 13 17.5 0.05 . . . . . . . . . . 5200 1 68 . 1 1 12 12 ALA N N 15 123.0 0.05 . . . . . . . . . . 5200 1 69 . 1 1 13 13 GLU H H 1 7.95 0.02 . . . . . . . . . . 5200 1 70 . 1 1 13 13 GLU HA H 1 3.95 0.02 . . . . . . . . . . 5200 1 71 . 1 1 13 13 GLU C C 13 177.9 0.05 . . . . . . . . . . 5200 1 72 . 1 1 13 13 GLU CA C 13 59.3 0.05 . . . . . . . . . . 5200 1 73 . 1 1 13 13 GLU CB C 13 29.5 0.05 . . . . . . . . . . 5200 1 74 . 1 1 13 13 GLU N N 15 117.6 0.05 . . . . . . . . . . 5200 1 75 . 1 1 14 14 TYR H H 1 8.25 0.02 . . . . . . . . . . 5200 1 76 . 1 1 14 14 TYR HA H 1 3.93 0.02 . . . . . . . . . . 5200 1 77 . 1 1 14 14 TYR C C 13 177.3 0.05 . . . . . . . . . . 5200 1 78 . 1 1 14 14 TYR CA C 13 61.9 0.05 . . . . . . . . . . 5200 1 79 . 1 1 14 14 TYR CB C 13 39.5 0.05 . . . . . . . . . . 5200 1 80 . 1 1 14 14 TYR N N 15 123.8 0.05 . . . . . . . . . . 5200 1 81 . 1 1 15 15 TYR H H 1 7.84 0.02 . . . . . . . . . . 5200 1 82 . 1 1 15 15 TYR HA H 1 4.49 0.02 . . . . . . . . . . 5200 1 83 . 1 1 15 15 TYR C C 13 173.5 0.05 . . . . . . . . . . 5200 1 84 . 1 1 15 15 TYR CA C 13 59.3 0.05 . . . . . . . . . . 5200 1 85 . 1 1 15 15 TYR CB C 13 36.5 0.05 . . . . . . . . . . 5200 1 86 . 1 1 15 15 TYR N N 15 115.3 0.05 . . . . . . . . . . 5200 1 87 . 1 1 16 16 LYS H H 1 7.90 0.02 . . . . . . . . . . 5200 1 88 . 1 1 16 16 LYS HA H 1 4.00 0.02 . . . . . . . . . . 5200 1 89 . 1 1 16 16 LYS C C 13 176.1 0.05 . . . . . . . . . . 5200 1 90 . 1 1 16 16 LYS CA C 13 57.2 0.05 . . . . . . . . . . 5200 1 91 . 1 1 16 16 LYS CB C 13 28.8 0.05 . . . . . . . . . . 5200 1 92 . 1 1 16 16 LYS N N 15 119.5 0.05 . . . . . . . . . . 5200 1 93 . 1 1 17 17 ILE H H 1 8.45 0.02 . . . . . . . . . . 5200 1 94 . 1 1 17 17 ILE HA H 1 4.79 0.02 . . . . . . . . . . 5200 1 95 . 1 1 17 17 ILE C C 13 174.6 0.05 . . . . . . . . . . 5200 1 96 . 1 1 17 17 ILE CA C 13 59.5 0.05 . . . . . . . . . . 5200 1 97 . 1 1 17 17 ILE CB C 13 39.7 0.05 . . . . . . . . . . 5200 1 98 . 1 1 17 17 ILE N N 15 115.4 0.05 . . . . . . . . . . 5200 1 99 . 1 1 18 18 LYS H H 1 8.63 0.02 . . . . . . . . . . 5200 1 100 . 1 1 18 18 LYS HA H 1 4.71 0.02 . . . . . . . . . . 5200 1 101 . 1 1 18 18 LYS C C 13 179 0.05 . . . . . . . . . . 5200 1 102 . 1 1 18 18 LYS CA C 13 54.6 0.05 . . . . . . . . . . 5200 1 103 . 1 1 18 18 LYS CB C 13 33.4 0.05 . . . . . . . . . . 5200 1 104 . 1 1 18 18 LYS N N 15 120.0 0.05 . . . . . . . . . . 5200 1 105 . 1 1 19 19 VAL H H 1 9.03 0.02 . . . . . . . . . . 5200 1 106 . 1 1 19 19 VAL HA H 1 3.34 0.02 . . . . . . . . . . 5200 1 107 . 1 1 19 19 VAL C C 13 178.3 0.05 . . . . . . . . . . 5200 1 108 . 1 1 19 19 VAL CA C 13 67.7 0.05 . . . . . . . . . . 5200 1 109 . 1 1 19 19 VAL CB C 13 31.2 0.05 . . . . . . . . . . 5200 1 110 . 1 1 19 19 VAL N N 15 127.2 0.05 . . . . . . . . . . 5200 1 111 . 1 1 20 20 ALA H H 1 8.50 0.02 . . . . . . . . . . 5200 1 112 . 1 1 20 20 ALA HA H 1 3.94 0.02 . . . . . . . . . . 5200 1 113 . 1 1 20 20 ALA C C 13 180.7 0.05 . . . . . . . . . . 5200 1 114 . 1 1 20 20 ALA CA C 13 55.1 0.05 . . . . . . . . . . 5200 1 115 . 1 1 20 20 ALA CB C 13 18.3 0.05 . . . . . . . . . . 5200 1 116 . 1 1 20 20 ALA N N 15 120.8 0.05 . . . . . . . . . . 5200 1 117 . 1 1 21 21 ASP H H 1 7.23 0.02 . . . . . . . . . . 5200 1 118 . 1 1 21 21 ASP HA H 1 4.44 0.02 . . . . . . . . . . 5200 1 119 . 1 1 21 21 ASP C C 13 178.9 0.05 . . . . . . . . . . 5200 1 120 . 1 1 21 21 ASP CA C 13 57.5 0.05 . . . . . . . . . . 5200 1 121 . 1 1 21 21 ASP CB C 13 40.9 0.05 . . . . . . . . . . 5200 1 122 . 1 1 21 21 ASP N N 15 127.2 0.05 . . . . . . . . . . 5200 1 123 . 1 1 22 22 LEU H H 1 7.69 0.02 . . . . . . . . . . 5200 1 124 . 1 1 22 22 LEU HA H 1 3.93 0.02 . . . . . . . . . . 5200 1 125 . 1 1 22 22 LEU C C 13 177.7 0.05 . . . . . . . . . . 5200 1 126 . 1 1 22 22 LEU CA C 13 57.7 0.05 . . . . . . . . . . 5200 1 127 . 1 1 22 22 LEU CB C 13 42.2 0.05 . . . . . . . . . . 5200 1 128 . 1 1 22 22 LEU N N 15 120.9 0.05 . . . . . . . . . . 5200 1 129 . 1 1 23 23 LEU H H 1 7.37 0.02 . . . . . . . . . . 5200 1 130 . 1 1 23 23 LEU HA H 1 3.96 0.02 . . . . . . . . . . 5200 1 131 . 1 1 23 23 LEU C C 13 177.3 0.05 . . . . . . . . . . 5200 1 132 . 1 1 23 23 LEU CA C 13 56.1 0.05 . . . . . . . . . . 5200 1 133 . 1 1 23 23 LEU CB C 13 42 0.05 . . . . . . . . . . 5200 1 134 . 1 1 23 23 LEU N N 15 117.5 0.05 . . . . . . . . . . 5200 1 135 . 1 1 24 24 SER H H 1 7.21 0.02 . . . . . . . . . . 5200 1 136 . 1 1 24 24 SER CA C 13 58.8 0.05 . . . . . . . . . . 5200 1 137 . 1 1 24 24 SER CB C 13 64.4 0.05 . . . . . . . . . . 5200 1 138 . 1 1 24 24 SER N N 15 115.7 0.05 . . . . . . . . . . 5200 1 139 . 1 1 25 25 LYS C C 13 176.9 0.05 . . . . . . . . . . 5200 1 140 . 1 1 25 25 LYS CA C 13 56.2 0.05 . . . . . . . . . . 5200 1 141 . 1 1 25 25 LYS CB C 13 32.5 0.05 . . . . . . . . . . 5200 1 142 . 1 1 26 26 ARG H H 1 8.00 0.02 . . . . . . . . . . 5200 1 143 . 1 1 26 26 ARG C C 13 177 0.05 . . . . . . . . . . 5200 1 144 . 1 1 26 26 ARG CA C 13 57.8 0.05 . . . . . . . . . . 5200 1 145 . 1 1 26 26 ARG CB C 13 31 0.05 . . . . . . . . . . 5200 1 146 . 1 1 26 26 ARG N N 15 122.6 0.05 . . . . . . . . . . 5200 1 147 . 1 1 27 27 ARG C C 13 176 0.05 . . . . . . . . . . 5200 1 148 . 1 1 27 27 ARG CA C 13 56.3 0.05 . . . . . . . . . . 5200 1 149 . 1 1 27 27 ARG CB C 13 30.7 0.05 . . . . . . . . . . 5200 1 150 . 1 1 27 27 ARG N N 15 124.8 0.05 . . . . . . . . . . 5200 1 151 . 1 1 28 28 SER C C 13 175.2 0.05 . . . . . . . . . . 5200 1 152 . 1 1 28 28 SER CA C 13 56.2 0.05 . . . . . . . . . . 5200 1 153 . 1 1 28 28 SER CB C 13 64 0.05 . . . . . . . . . . 5200 1 154 . 1 1 28 28 SER N N 15 118.0 0.05 . . . . . . . . . . 5200 1 155 . 1 1 29 29 ARG C C 13 177.9 0.05 . . . . . . . . . . 5200 1 156 . 1 1 29 29 ARG CA C 13 59.6 0.05 . . . . . . . . . . 5200 1 157 . 1 1 29 29 ARG N N 15 130.5 0.05 . . . . . . . . . . 5200 1 158 . 1 1 30 30 SER C C 13 174.4 0.05 . . . . . . . . . . 5200 1 159 . 1 1 30 30 SER CA C 13 60.6 0.05 . . . . . . . . . . 5200 1 160 . 1 1 30 30 SER CB C 13 63 0.05 . . . . . . . . . . 5200 1 161 . 1 1 30 30 SER N N 15 114.5 0.05 . . . . . . . . . . 5200 1 162 . 1 1 31 31 VAL H H 1 7.21 0.02 . . . . . . . . . . 5200 1 163 . 1 1 31 31 VAL HA H 1 4.16 0.02 . . . . . . . . . . 5200 1 164 . 1 1 31 31 VAL C C 13 175.7 0.05 . . . . . . . . . . 5200 1 165 . 1 1 31 31 VAL CA C 13 62 0.05 . . . . . . . . . . 5200 1 166 . 1 1 31 31 VAL CB C 13 33 0.05 . . . . . . . . . . 5200 1 167 . 1 1 31 31 VAL N N 15 115.6 0.05 . . . . . . . . . . 5200 1 168 . 1 1 32 32 ALA H H 1 8.16 0.02 . . . . . . . . . . 5200 1 169 . 1 1 32 32 ALA HA H 1 3.97 0.02 . . . . . . . . . . 5200 1 170 . 1 1 32 32 ALA C C 13 179.4 0.05 . . . . . . . . . . 5200 1 171 . 1 1 32 32 ALA CA C 13 55.9 0.05 . . . . . . . . . . 5200 1 172 . 1 1 32 32 ALA CB C 13 18 0.05 . . . . . . . . . . 5200 1 173 . 1 1 32 32 ALA N N 15 126.6 0.05 . . . . . . . . . . 5200 1 174 . 1 1 33 33 ARG H H 1 8.36 0.02 . . . . . . . . . . 5200 1 175 . 1 1 33 33 ARG CA C 13 60 0.05 . . . . . . . . . . 5200 1 176 . 1 1 33 33 ARG CB C 13 26.5 0.05 . . . . . . . . . . 5200 1 177 . 1 1 33 33 ARG N N 15 118.3 0.05 . . . . . . . . . . 5200 1 178 . 1 1 34 34 PRO C C 13 177.3 0.05 . . . . . . . . . . 5200 1 179 . 1 1 34 34 PRO CA C 13 65.7 0.05 . . . . . . . . . . 5200 1 180 . 1 1 34 34 PRO CB C 13 30 0.05 . . . . . . . . . . 5200 1 181 . 1 1 35 35 ARG H H 1 7.88 0.02 . . . . . . . . . . 5200 1 182 . 1 1 35 35 ARG HA H 1 3.76 0.02 . . . . . . . . . . 5200 1 183 . 1 1 35 35 ARG C C 13 177.8 0.05 . . . . . . . . . . 5200 1 184 . 1 1 35 35 ARG CA C 13 61 0.05 . . . . . . . . . . 5200 1 185 . 1 1 35 35 ARG CB C 13 31.6 0.05 . . . . . . . . . . 5200 1 186 . 1 1 35 35 ARG N N 15 118.3 0.05 . . . . . . . . . . 5200 1 187 . 1 1 36 36 GLN H H 1 8.16 0.02 . . . . . . . . . . 5200 1 188 . 1 1 36 36 GLN HA H 1 3.80 0.02 . . . . . . . . . . 5200 1 189 . 1 1 36 36 GLN C C 13 178.1 0.05 . . . . . . . . . . 5200 1 190 . 1 1 36 36 GLN CA C 13 59.6 0.05 . . . . . . . . . . 5200 1 191 . 1 1 36 36 GLN CB C 13 27 0.05 . . . . . . . . . . 5200 1 192 . 1 1 36 36 GLN N N 15 120.4 0.05 . . . . . . . . . . 5200 1 193 . 1 1 37 37 MET H H 1 8.66 0.02 . . . . . . . . . . 5200 1 194 . 1 1 37 37 MET HA H 1 4.26 0.02 . . . . . . . . . . 5200 1 195 . 1 1 37 37 MET C C 13 177.6 0.05 . . . . . . . . . . 5200 1 196 . 1 1 37 37 MET CA C 13 57.7 0.05 . . . . . . . . . . 5200 1 197 . 1 1 37 37 MET CB C 13 32.3 0.05 . . . . . . . . . . 5200 1 198 . 1 1 37 37 MET N N 15 119.7 0.05 . . . . . . . . . . 5200 1 199 . 1 1 38 38 ALA H H 1 8.54 0.02 . . . . . . . . . . 5200 1 200 . 1 1 38 38 ALA HA H 1 4.00 0.02 . . . . . . . . . . 5200 1 201 . 1 1 38 38 ALA C C 13 178.6 0.05 . . . . . . . . . . 5200 1 202 . 1 1 38 38 ALA CA C 13 55.4 0.05 . . . . . . . . . . 5200 1 203 . 1 1 38 38 ALA CB C 13 18.3 0.05 . . . . . . . . . . 5200 1 204 . 1 1 38 38 ALA N N 15 121.3 0.05 . . . . . . . . . . 5200 1 205 . 1 1 39 39 MET H H 1 7.95 0.02 . . . . . . . . . . 5200 1 206 . 1 1 39 39 MET HA H 1 3.35 0.02 . . . . . . . . . . 5200 1 207 . 1 1 39 39 MET C C 13 176.7 0.05 . . . . . . . . . . 5200 1 208 . 1 1 39 39 MET CA C 13 60.6 0.05 . . . . . . . . . . 5200 1 209 . 1 1 39 39 MET CB C 13 33.1 0.05 . . . . . . . . . . 5200 1 210 . 1 1 39 39 MET N N 15 119.8 0.05 . . . . . . . . . . 5200 1 211 . 1 1 40 40 ALA H H 1 8.43 0.02 . . . . . . . . . . 5200 1 212 . 1 1 40 40 ALA HA H 1 4.54 0.02 . . . . . . . . . . 5200 1 213 . 1 1 40 40 ALA C C 13 177.5 0.05 . . . . . . . . . . 5200 1 214 . 1 1 40 40 ALA CA C 13 55 0.05 . . . . . . . . . . 5200 1 215 . 1 1 40 40 ALA CB C 13 18 0.05 . . . . . . . . . . 5200 1 216 . 1 1 40 40 ALA N N 15 122.8 0.05 . . . . . . . . . . 5200 1 217 . 1 1 41 41 LEU H H 1 8.75 0.02 . . . . . . . . . . 5200 1 218 . 1 1 41 41 LEU HA H 1 3.91 0.02 . . . . . . . . . . 5200 1 219 . 1 1 41 41 LEU C C 13 178.3 0.05 . . . . . . . . . . 5200 1 220 . 1 1 41 41 LEU CA C 13 58 0.05 . . . . . . . . . . 5200 1 221 . 1 1 41 41 LEU CB C 13 42.4 0.05 . . . . . . . . . . 5200 1 222 . 1 1 41 41 LEU N N 15 121.5 0.05 . . . . . . . . . . 5200 1 223 . 1 1 42 42 ALA H H 1 8.22 0.02 . . . . . . . . . . 5200 1 224 . 1 1 42 42 ALA HA H 1 3.99 0.02 . . . . . . . . . . 5200 1 225 . 1 1 42 42 ALA C C 13 179.3 0.05 . . . . . . . . . . 5200 1 226 . 1 1 42 42 ALA CA C 13 55.2 0.05 . . . . . . . . . . 5200 1 227 . 1 1 42 42 ALA CB C 13 17.8 0.05 . . . . . . . . . . 5200 1 228 . 1 1 42 42 ALA N N 15 123.0 0.05 . . . . . . . . . . 5200 1 229 . 1 1 43 43 LYS H H 1 7.91 0.02 . . . . . . . . . . 5200 1 230 . 1 1 43 43 LYS HA H 1 4.17 0.02 . . . . . . . . . . 5200 1 231 . 1 1 43 43 LYS C C 13 176.9 0.05 . . . . . . . . . . 5200 1 232 . 1 1 43 43 LYS CA C 13 58.2 0.05 . . . . . . . . . . 5200 1 233 . 1 1 43 43 LYS CB C 13 32.5 0.05 . . . . . . . . . . 5200 1 234 . 1 1 43 43 LYS N N 15 122.9 0.05 . . . . . . . . . . 5200 1 235 . 1 1 44 44 GLU H H 1 7.71 0.02 . . . . . . . . . . 5200 1 236 . 1 1 44 44 GLU HA H 1 4.19 0.02 . . . . . . . . . . 5200 1 237 . 1 1 44 44 GLU C C 13 179 0.05 . . . . . . . . . . 5200 1 238 . 1 1 44 44 GLU CA C 13 58.5 0.05 . . . . . . . . . . 5200 1 239 . 1 1 44 44 GLU CB C 13 30 0.05 . . . . . . . . . . 5200 1 240 . 1 1 44 44 GLU N N 15 117.9 0.05 . . . . . . . . . . 5200 1 241 . 1 1 45 45 LEU H H 1 8.34 0.02 . . . . . . . . . . 5200 1 242 . 1 1 45 45 LEU HA H 1 4.48 0.02 . . . . . . . . . . 5200 1 243 . 1 1 45 45 LEU C C 13 176.9 0.05 . . . . . . . . . . 5200 1 244 . 1 1 45 45 LEU CA C 13 55.3 0.05 . . . . . . . . . . 5200 1 245 . 1 1 45 45 LEU CB C 13 44.5 0.05 . . . . . . . . . . 5200 1 246 . 1 1 45 45 LEU N N 15 114.7 0.05 . . . . . . . . . . 5200 1 247 . 1 1 46 46 THR H H 1 7.53 0.02 . . . . . . . . . . 5200 1 248 . 1 1 46 46 THR HA H 1 4.46 0.02 . . . . . . . . . . 5200 1 249 . 1 1 46 46 THR C C 13 173.3 0.05 . . . . . . . . . . 5200 1 250 . 1 1 46 46 THR CA C 13 60 0.05 . . . . . . . . . . 5200 1 251 . 1 1 46 46 THR CB C 13 71.7 0.05 . . . . . . . . . . 5200 1 252 . 1 1 46 46 THR N N 15 110.2 0.05 . . . . . . . . . . 5200 1 253 . 1 1 47 47 ASN H H 1 8.30 0.02 . . . . . . . . . . 5200 1 254 . 1 1 47 47 ASN HA H 1 5.02 0.02 . . . . . . . . . . 5200 1 255 . 1 1 47 47 ASN C C 13 176 0.05 . . . . . . . . . . 5200 1 256 . 1 1 47 47 ASN CA C 13 51.7 0.05 . . . . . . . . . . 5200 1 257 . 1 1 47 47 ASN CB C 13 38.3 0.05 . . . . . . . . . . 5200 1 258 . 1 1 47 47 ASN N N 15 118.1 0.05 . . . . . . . . . . 5200 1 259 . 1 1 48 48 HIS H H 1 7.65 0.02 . . . . . . . . . . 5200 1 260 . 1 1 48 48 HIS HA H 1 4.56 0.02 . . . . . . . . . . 5200 1 261 . 1 1 48 48 HIS C C 13 175 0.05 . . . . . . . . . . 5200 1 262 . 1 1 48 48 HIS CA C 13 57.2 0.05 . . . . . . . . . . 5200 1 263 . 1 1 48 48 HIS CB C 13 30 0.05 . . . . . . . . . . 5200 1 264 . 1 1 48 48 HIS N N 15 119.2 0.05 . . . . . . . . . . 5200 1 265 . 1 1 49 49 SER H H 1 8.48 0.02 . . . . . . . . . . 5200 1 266 . 1 1 49 49 SER HA H 1 4.06 0.02 . . . . . . . . . . 5200 1 267 . 1 1 49 49 SER C C 13 174.7 0.05 . . . . . . . . . . 5200 1 268 . 1 1 49 49 SER CA C 13 57.2 0.05 . . . . . . . . . . 5200 1 269 . 1 1 49 49 SER CB C 13 66 0.05 . . . . . . . . . . 5200 1 270 . 1 1 49 49 SER N N 15 118.7 0.05 . . . . . . . . . . 5200 1 271 . 1 1 50 50 LEU H H 1 9.08 0.02 . . . . . . . . . . 5200 1 272 . 1 1 50 50 LEU CA C 13 60.5 0.05 . . . . . . . . . . 5200 1 273 . 1 1 50 50 LEU CB C 13 39 0.05 . . . . . . . . . . 5200 1 274 . 1 1 50 50 LEU N N 15 120.7 0.05 . . . . . . . . . . 5200 1 275 . 1 1 51 51 PRO C C 13 179.3 0.05 . . . . . . . . . . 5200 1 276 . 1 1 51 51 PRO CA C 13 66.2 0.05 . . . . . . . . . . 5200 1 277 . 1 1 51 51 PRO CB C 13 31.4 0.05 . . . . . . . . . . 5200 1 278 . 1 1 52 52 GLU H H 1 7.23 0.02 . . . . . . . . . . 5200 1 279 . 1 1 52 52 GLU HA H 1 4.03 0.02 . . . . . . . . . . 5200 1 280 . 1 1 52 52 GLU C C 13 180.4 0.05 . . . . . . . . . . 5200 1 281 . 1 1 52 52 GLU CA C 13 59 0.05 . . . . . . . . . . 5200 1 282 . 1 1 52 52 GLU CB C 13 30 0.05 . . . . . . . . . . 5200 1 283 . 1 1 52 52 GLU N N 15 118.9 0.05 . . . . . . . . . . 5200 1 284 . 1 1 53 53 ILE H H 1 8.39 0.02 . . . . . . . . . . 5200 1 285 . 1 1 53 53 ILE HA H 1 3.5 0.02 . . . . . . . . . . 5200 1 286 . 1 1 53 53 ILE C C 13 177.8 0.05 . . . . . . . . . . 5200 1 287 . 1 1 53 53 ILE CA C 13 66.4 0.05 . . . . . . . . . . 5200 1 288 . 1 1 53 53 ILE CB C 13 38 0.05 . . . . . . . . . . 5200 1 289 . 1 1 53 53 ILE N N 15 122.4 0.05 . . . . . . . . . . 5200 1 290 . 1 1 54 54 GLY H H 1 8.55 0.02 . . . . . . . . . . 5200 1 291 . 1 1 54 54 GLY HA2 H 1 3.22 0.02 . . . . . . . . . . 5200 1 292 . 1 1 54 54 GLY HA3 H 1 3.65 0.02 . . . . . . . . . . 5200 1 293 . 1 1 54 54 GLY C C 13 177.9 0.05 . . . . . . . . . . 5200 1 294 . 1 1 54 54 GLY CA C 13 48.8 0.05 . . . . . . . . . . 5200 1 295 . 1 1 54 54 GLY N N 15 108.5 0.05 . . . . . . . . . . 5200 1 296 . 1 1 55 55 ASP H H 1 8.4 0.02 . . . . . . . . . . 5200 1 297 . 1 1 55 55 ASP HA H 1 4.26 0.02 . . . . . . . . . . 5200 1 298 . 1 1 55 55 ASP C C 13 178.4 0.05 . . . . . . . . . . 5200 1 299 . 1 1 55 55 ASP CA C 13 58 0.05 . . . . . . . . . . 5200 1 300 . 1 1 55 55 ASP CB C 13 41.3 0.05 . . . . . . . . . . 5200 1 301 . 1 1 55 55 ASP N N 15 124.5 0.05 . . . . . . . . . . 5200 1 302 . 1 1 56 56 ALA H H 1 7.47 0.02 . . . . . . . . . . 5200 1 303 . 1 1 56 56 ALA HA H 1 4.23 0.02 . . . . . . . . . . 5200 1 304 . 1 1 56 56 ALA C C 13 177.8 0.05 . . . . . . . . . . 5200 1 305 . 1 1 56 56 ALA CA C 13 53.4 0.05 . . . . . . . . . . 5200 1 306 . 1 1 56 56 ALA CB C 13 19 0.05 . . . . . . . . . . 5200 1 307 . 1 1 56 56 ALA N N 15 121.0 0.05 . . . . . . . . . . 5200 1 308 . 1 1 57 57 PHE H H 1 7.77 0.02 . . . . . . . . . . 5200 1 309 . 1 1 57 57 PHE HA H 1 4.40 0.02 . . . . . . . . . . 5200 1 310 . 1 1 57 57 PHE C C 13 174.8 0.05 . . . . . . . . . . 5200 1 311 . 1 1 57 57 PHE CA C 13 56.6 0.05 . . . . . . . . . . 5200 1 312 . 1 1 57 57 PHE CB C 13 38 0.05 . . . . . . . . . . 5200 1 313 . 1 1 57 57 PHE N N 15 120.3 0.05 . . . . . . . . . . 5200 1 314 . 1 1 58 58 GLY H H 1 7.96 0.02 . . . . . . . . . . 5200 1 315 . 1 1 58 58 GLY HA2 H 1 3.87 0.02 . . . . . . . . . . 5200 1 316 . 1 1 58 58 GLY HA3 H 1 4.23 0.02 . . . . . . . . . . 5200 1 317 . 1 1 58 58 GLY C C 13 175.6 0.05 . . . . . . . . . . 5200 1 318 . 1 1 58 58 GLY CA C 13 46.6 0.05 . . . . . . . . . . 5200 1 319 . 1 1 58 58 GLY N N 15 109.5 0.05 . . . . . . . . . . 5200 1 320 . 1 1 59 59 GLY H H 1 7.99 0.02 . . . . . . . . . . 5200 1 321 . 1 1 59 59 GLY HA2 H 1 4.02 0.02 . . . . . . . . . . 5200 1 322 . 1 1 59 59 GLY C C 13 175.6 0.05 . . . . . . . . . . 5200 1 323 . 1 1 59 59 GLY CA C 13 46.8 0.05 . . . . . . . . . . 5200 1 324 . 1 1 59 59 GLY N N 15 109.1 0.05 . . . . . . . . . . 5200 1 325 . 1 1 60 60 ARG H H 1 7.11 0.02 . . . . . . . . . . 5200 1 326 . 1 1 60 60 ARG HA H 1 4.27 0.02 . . . . . . . . . . 5200 1 327 . 1 1 60 60 ARG C C 13 175.2 0.05 . . . . . . . . . . 5200 1 328 . 1 1 60 60 ARG CA C 13 55.8 0.05 . . . . . . . . . . 5200 1 329 . 1 1 60 60 ARG CB C 13 31.6 0.05 . . . . . . . . . . 5200 1 330 . 1 1 60 60 ARG N N 15 122.4 0.05 . . . . . . . . . . 5200 1 331 . 1 1 61 61 ASP H H 1 8.26 0.02 . . . . . . . . . . 5200 1 332 . 1 1 61 61 ASP HA H 1 4.29 0.02 . . . . . . . . . . 5200 1 333 . 1 1 61 61 ASP CA C 13 53.1 0.05 . . . . . . . . . . 5200 1 334 . 1 1 61 61 ASP CB C 13 42.8 0.05 . . . . . . . . . . 5200 1 335 . 1 1 61 61 ASP N N 15 121.1 0.05 . . . . . . . . . . 5200 1 336 . 1 1 62 62 HIS C C 13 176.9 0.05 . . . . . . . . . . 5200 1 337 . 1 1 62 62 HIS CA C 13 59 0.05 . . . . . . . . . . 5200 1 338 . 1 1 62 62 HIS CB C 13 30.7 0.05 . . . . . . . . . . 5200 1 339 . 1 1 63 63 THR H H 1 7.40 0.02 . . . . . . . . . . 5200 1 340 . 1 1 63 63 THR HA H 1 3.96 0.02 . . . . . . . . . . 5200 1 341 . 1 1 63 63 THR C C 13 176.6 0.05 . . . . . . . . . . 5200 1 342 . 1 1 63 63 THR CA C 13 65.9 0.05 . . . . . . . . . . 5200 1 343 . 1 1 63 63 THR CB C 13 68 0.05 . . . . . . . . . . 5200 1 344 . 1 1 63 63 THR N N 15 118.5 0.05 . . . . . . . . . . 5200 1 345 . 1 1 64 64 THR H H 1 7.81 0.02 . . . . . . . . . . 5200 1 346 . 1 1 64 64 THR HA H 1 4.27 0.02 . . . . . . . . . . 5200 1 347 . 1 1 64 64 THR C C 13 176.8 0.05 . . . . . . . . . . 5200 1 348 . 1 1 64 64 THR CA C 13 66.5 0.05 . . . . . . . . . . 5200 1 349 . 1 1 64 64 THR CB C 13 67.3 0.05 . . . . . . . . . . 5200 1 350 . 1 1 64 64 THR N N 15 122.2 0.05 . . . . . . . . . . 5200 1 351 . 1 1 65 65 VAL H H 1 7.41 0.02 . . . . . . . . . . 5200 1 352 . 1 1 65 65 VAL HA H 1 3.89 0.02 . . . . . . . . . . 5200 1 353 . 1 1 65 65 VAL C C 13 179.8 0.05 . . . . . . . . . . 5200 1 354 . 1 1 65 65 VAL CA C 13 65.8 0.05 . . . . . . . . . . 5200 1 355 . 1 1 65 65 VAL CB C 13 32 0.05 . . . . . . . . . . 5200 1 356 . 1 1 65 65 VAL N N 15 124.5 0.05 . . . . . . . . . . 5200 1 357 . 1 1 66 66 LEU H H 1 8.25 0.02 . . . . . . . . . . 5200 1 358 . 1 1 66 66 LEU HA H 1 3.93 0.02 . . . . . . . . . . 5200 1 359 . 1 1 66 66 LEU C C 13 179 0.05 . . . . . . . . . . 5200 1 360 . 1 1 66 66 LEU CA C 13 58.6 0.05 . . . . . . . . . . 5200 1 361 . 1 1 66 66 LEU CB C 13 41.8 0.05 . . . . . . . . . . 5200 1 362 . 1 1 66 66 LEU N N 15 123.7 0.05 . . . . . . . . . . 5200 1 363 . 1 1 67 67 HIS H H 1 8.28 0.02 . . . . . . . . . . 5200 1 364 . 1 1 67 67 HIS HA H 1 4.25 0.02 . . . . . . . . . . 5200 1 365 . 1 1 67 67 HIS C C 13 177.7 0.05 . . . . . . . . . . 5200 1 366 . 1 1 67 67 HIS CA C 13 59.3 0.05 . . . . . . . . . . 5200 1 367 . 1 1 67 67 HIS CB C 13 30 0.05 . . . . . . . . . . 5200 1 368 . 1 1 67 67 HIS N N 15 118.5 0.05 . . . . . . . . . . 5200 1 369 . 1 1 68 68 ALA H H 1 7.95 0.02 . . . . . . . . . . 5200 1 370 . 1 1 68 68 ALA HA H 1 3.92 0.02 . . . . . . . . . . 5200 1 371 . 1 1 68 68 ALA C C 13 178.9 0.05 . . . . . . . . . . 5200 1 372 . 1 1 68 68 ALA CA C 13 55.8 0.05 . . . . . . . . . . 5200 1 373 . 1 1 68 68 ALA CB C 13 19.6 0.05 . . . . . . . . . . 5200 1 374 . 1 1 68 68 ALA N N 15 124.1 0.05 . . . . . . . . . . 5200 1 375 . 1 1 69 69 CYS H H 1 8.19 0.02 . . . . . . . . . . 5200 1 376 . 1 1 69 69 CYS HA H 1 3.88 0.02 . . . . . . . . . . 5200 1 377 . 1 1 69 69 CYS C C 13 177.7 0.05 . . . . . . . . . . 5200 1 378 . 1 1 69 69 CYS CA C 13 64.5 0.05 . . . . . . . . . . 5200 1 379 . 1 1 69 69 CYS CB C 13 26.5 0.05 . . . . . . . . . . 5200 1 380 . 1 1 69 69 CYS N N 15 116.8 0.05 . . . . . . . . . . 5200 1 381 . 1 1 70 70 ARG H H 1 8.20 0.02 . . . . . . . . . . 5200 1 382 . 1 1 70 70 ARG HA H 1 4.02 0.02 . . . . . . . . . . 5200 1 383 . 1 1 70 70 ARG C C 13 177 0.05 . . . . . . . . . . 5200 1 384 . 1 1 70 70 ARG CA C 13 58.7 0.05 . . . . . . . . . . 5200 1 385 . 1 1 70 70 ARG CB C 13 30.1 0.05 . . . . . . . . . . 5200 1 386 . 1 1 70 70 ARG N N 15 121.6 0.05 . . . . . . . . . . 5200 1 387 . 1 1 71 71 LYS H H 1 8.34 0.02 . . . . . . . . . . 5200 1 388 . 1 1 71 71 LYS HA H 1 4.05 0.02 . . . . . . . . . . 5200 1 389 . 1 1 71 71 LYS C C 13 178.8 0.05 . . . . . . . . . . 5200 1 390 . 1 1 71 71 LYS CA C 13 58 0.05 . . . . . . . . . . 5200 1 391 . 1 1 71 71 LYS CB C 13 31 0.05 . . . . . . . . . . 5200 1 392 . 1 1 71 71 LYS N N 15 122.9 0.05 . . . . . . . . . . 5200 1 393 . 1 1 72 72 ILE H H 1 8.10 0.02 . . . . . . . . . . 5200 1 394 . 1 1 72 72 ILE HA H 1 3.89 0.02 . . . . . . . . . . 5200 1 395 . 1 1 72 72 ILE C C 13 177.5 0.05 . . . . . . . . . . 5200 1 396 . 1 1 72 72 ILE CA C 13 61 0.05 . . . . . . . . . . 5200 1 397 . 1 1 72 72 ILE CB C 13 34.3 0.05 . . . . . . . . . . 5200 1 398 . 1 1 72 72 ILE N N 15 120.2 0.05 . . . . . . . . . . 5200 1 399 . 1 1 73 73 GLU H H 1 7.91 0.02 . . . . . . . . . . 5200 1 400 . 1 1 73 73 GLU HA H 1 3.65 0.02 . . . . . . . . . . 5200 1 401 . 1 1 73 73 GLU C C 13 178.7 0.05 . . . . . . . . . . 5200 1 402 . 1 1 73 73 GLU CA C 13 60 0.05 . . . . . . . . . . 5200 1 403 . 1 1 73 73 GLU CB C 13 36.3 0.05 . . . . . . . . . . 5200 1 404 . 1 1 73 73 GLU N N 15 122.5 0.05 . . . . . . . . . . 5200 1 405 . 1 1 74 74 GLN H H 1 7.65 0.02 . . . . . . . . . . 5200 1 406 . 1 1 74 74 GLN HA H 1 4.04 0.02 . . . . . . . . . . 5200 1 407 . 1 1 74 74 GLN C C 13 179.3 0.05 . . . . . . . . . . 5200 1 408 . 1 1 74 74 GLN CA C 13 58.6 0.05 . . . . . . . . . . 5200 1 409 . 1 1 74 74 GLN CB C 13 33.3 0.05 . . . . . . . . . . 5200 1 410 . 1 1 74 74 GLN N N 15 119.9 0.05 . . . . . . . . . . 5200 1 411 . 1 1 75 75 LEU H H 1 8.73 0.02 . . . . . . . . . . 5200 1 412 . 1 1 75 75 LEU HA H 1 4.04 0.02 . . . . . . . . . . 5200 1 413 . 1 1 75 75 LEU C C 13 179 0.05 . . . . . . . . . . 5200 1 414 . 1 1 75 75 LEU CA C 13 58 0.05 . . . . . . . . . . 5200 1 415 . 1 1 75 75 LEU CB C 13 42.8 0.05 . . . . . . . . . . 5200 1 416 . 1 1 75 75 LEU N N 15 122.0 0.05 . . . . . . . . . . 5200 1 417 . 1 1 76 76 ARG H H 1 8.49 0.02 . . . . . . . . . . 5200 1 418 . 1 1 76 76 ARG HA H 1 3.72 0.02 . . . . . . . . . . 5200 1 419 . 1 1 76 76 ARG C C 13 176.9 0.05 . . . . . . . . . . 5200 1 420 . 1 1 76 76 ARG CA C 13 59.6 0.05 . . . . . . . . . . 5200 1 421 . 1 1 76 76 ARG CB C 13 30.5 0.05 . . . . . . . . . . 5200 1 422 . 1 1 76 76 ARG N N 15 119.8 0.05 . . . . . . . . . . 5200 1 423 . 1 1 77 77 GLU H H 1 7.04 0.02 . . . . . . . . . . 5200 1 424 . 1 1 77 77 GLU HA H 1 4.24 0.02 . . . . . . . . . . 5200 1 425 . 1 1 77 77 GLU C C 13 177.8 0.05 . . . . . . . . . . 5200 1 426 . 1 1 77 77 GLU CA C 13 57.2 0.05 . . . . . . . . . . 5200 1 427 . 1 1 77 77 GLU CB C 13 30 0.05 . . . . . . . . . . 5200 1 428 . 1 1 77 77 GLU N N 15 116.3 0.05 . . . . . . . . . . 5200 1 429 . 1 1 78 78 GLU H H 1 7.56 0.02 . . . . . . . . . . 5200 1 430 . 1 1 78 78 GLU HA H 1 4.33 0.02 . . . . . . . . . . 5200 1 431 . 1 1 78 78 GLU C C 13 176.4 0.05 . . . . . . . . . . 5200 1 432 . 1 1 78 78 GLU CA C 13 57.5 0.05 . . . . . . . . . . 5200 1 433 . 1 1 78 78 GLU CB C 13 32.1 0.05 . . . . . . . . . . 5200 1 434 . 1 1 78 78 GLU N N 15 118.3 0.05 . . . . . . . . . . 5200 1 435 . 1 1 79 79 SER H H 1 8.74 0.02 . . . . . . . . . . 5200 1 436 . 1 1 79 79 SER CA C 13 56 0.05 . . . . . . . . . . 5200 1 437 . 1 1 79 79 SER CB C 13 63.5 0.05 . . . . . . . . . . 5200 1 438 . 1 1 79 79 SER N N 15 117.0 0.05 . . . . . . . . . . 5200 1 439 . 1 1 80 80 HIS C C 13 176.4 0.05 . . . . . . . . . . 5200 1 440 . 1 1 80 80 HIS CA C 13 59.6 0.05 . . . . . . . . . . 5200 1 441 . 1 1 80 80 HIS CB C 13 29 0.05 . . . . . . . . . . 5200 1 442 . 1 1 81 81 ASP H H 1 8.27 0.02 . . . . . . . . . . 5200 1 443 . 1 1 81 81 ASP HA H 1 4.33 0.02 . . . . . . . . . . 5200 1 444 . 1 1 81 81 ASP C C 13 177.4 0.05 . . . . . . . . . . 5200 1 445 . 1 1 81 81 ASP CA C 13 57 0.05 . . . . . . . . . . 5200 1 446 . 1 1 81 81 ASP CB C 13 40 0.05 . . . . . . . . . . 5200 1 447 . 1 1 81 81 ASP N N 15 119.7 0.05 . . . . . . . . . . 5200 1 448 . 1 1 82 82 ILE H H 1 7.49 0.02 . . . . . . . . . . 5200 1 449 . 1 1 82 82 ILE HA H 1 3.98 0.02 . . . . . . . . . . 5200 1 450 . 1 1 82 82 ILE C C 13 177.8 0.05 . . . . . . . . . . 5200 1 451 . 1 1 82 82 ILE CA C 13 62 0.05 . . . . . . . . . . 5200 1 452 . 1 1 82 82 ILE CB C 13 35.3 0.05 . . . . . . . . . . 5200 1 453 . 1 1 82 82 ILE N N 15 121.6 0.05 . . . . . . . . . . 5200 1 454 . 1 1 83 83 LYS H H 1 8.03 0.02 . . . . . . . . . . 5200 1 455 . 1 1 83 83 LYS HA H 1 3.82 0.02 . . . . . . . . . . 5200 1 456 . 1 1 83 83 LYS C C 13 179.5 0.05 . . . . . . . . . . 5200 1 457 . 1 1 83 83 LYS CA C 13 61 0.05 . . . . . . . . . . 5200 1 458 . 1 1 83 83 LYS CB C 13 32 0.05 . . . . . . . . . . 5200 1 459 . 1 1 83 83 LYS N N 15 123.1 0.05 . . . . . . . . . . 5200 1 460 . 1 1 84 84 GLU H H 1 8.13 0.02 . . . . . . . . . . 5200 1 461 . 1 1 84 84 GLU HA H 1 4.06 0.02 . . . . . . . . . . 5200 1 462 . 1 1 84 84 GLU C C 13 178.3 0.05 . . . . . . . . . . 5200 1 463 . 1 1 84 84 GLU CA C 13 59.2 0.05 . . . . . . . . . . 5200 1 464 . 1 1 84 84 GLU CB C 13 28.3 0.05 . . . . . . . . . . 5200 1 465 . 1 1 84 84 GLU N N 15 121.0 0.05 . . . . . . . . . . 5200 1 466 . 1 1 85 85 ASP H H 1 8.63 0.02 . . . . . . . . . . 5200 1 467 . 1 1 85 85 ASP HA H 1 4.34 0.02 . . . . . . . . . . 5200 1 468 . 1 1 85 85 ASP C C 13 181.8 0.05 . . . . . . . . . . 5200 1 469 . 1 1 85 85 ASP CA C 13 57.9 0.05 . . . . . . . . . . 5200 1 470 . 1 1 85 85 ASP CB C 13 41 0.05 . . . . . . . . . . 5200 1 471 . 1 1 85 85 ASP N N 15 122.6 0.05 . . . . . . . . . . 5200 1 472 . 1 1 86 86 PHE H H 1 8.72 0.02 . . . . . . . . . . 5200 1 473 . 1 1 86 86 PHE HA H 1 3.91 0.02 . . . . . . . . . . 5200 1 474 . 1 1 86 86 PHE C C 13 176.7 0.05 . . . . . . . . . . 5200 1 475 . 1 1 86 86 PHE CA C 13 62.5 0.05 . . . . . . . . . . 5200 1 476 . 1 1 86 86 PHE CB C 13 39.5 0.05 . . . . . . . . . . 5200 1 477 . 1 1 86 86 PHE N N 15 121.4 0.05 . . . . . . . . . . 5200 1 478 . 1 1 87 87 SER H H 1 7.89 0.02 . . . . . . . . . . 5200 1 479 . 1 1 87 87 SER HA H 1 4.04 0.02 . . . . . . . . . . 5200 1 480 . 1 1 87 87 SER C C 13 177.2 0.05 . . . . . . . . . . 5200 1 481 . 1 1 87 87 SER CA C 13 61.5 0.05 . . . . . . . . . . 5200 1 482 . 1 1 87 87 SER CB C 13 63 0.05 . . . . . . . . . . 5200 1 483 . 1 1 87 87 SER N N 15 114.1 0.05 . . . . . . . . . . 5200 1 484 . 1 1 88 88 ASN H H 1 8.83 0.02 . . . . . . . . . . 5200 1 485 . 1 1 88 88 ASN HA H 1 4.35 0.02 . . . . . . . . . . 5200 1 486 . 1 1 88 88 ASN C C 13 178.3 0.05 . . . . . . . . . . 5200 1 487 . 1 1 88 88 ASN CA C 13 55.7 0.05 . . . . . . . . . . 5200 1 488 . 1 1 88 88 ASN CB C 13 37.7 0.05 . . . . . . . . . . 5200 1 489 . 1 1 88 88 ASN N N 15 123.4 0.05 . . . . . . . . . . 5200 1 490 . 1 1 89 89 LEU H H 1 8.31 0.02 . . . . . . . . . . 5200 1 491 . 1 1 89 89 LEU HA H 1 3.68 0.02 . . . . . . . . . . 5200 1 492 . 1 1 89 89 LEU C C 13 178.6 0.05 . . . . . . . . . . 5200 1 493 . 1 1 89 89 LEU CA C 13 58.4 0.05 . . . . . . . . . . 5200 1 494 . 1 1 89 89 LEU CB C 13 42 0.05 . . . . . . . . . . 5200 1 495 . 1 1 89 89 LEU N N 15 124.6 0.05 . . . . . . . . . . 5200 1 496 . 1 1 90 90 ILE H H 1 8.32 0.02 . . . . . . . . . . 5200 1 497 . 1 1 90 90 ILE HA H 1 3.45 0.02 . . . . . . . . . . 5200 1 498 . 1 1 90 90 ILE C C 13 179 0.05 . . . . . . . . . . 5200 1 499 . 1 1 90 90 ILE CA C 13 64.8 0.05 . . . . . . . . . . 5200 1 500 . 1 1 90 90 ILE CB C 13 36.5 0.05 . . . . . . . . . . 5200 1 501 . 1 1 90 90 ILE N N 15 121.6 0.05 . . . . . . . . . . 5200 1 502 . 1 1 91 91 ARG H H 1 7.79 0.02 . . . . . . . . . . 5200 1 503 . 1 1 91 91 ARG HA H 1 3.96 0.02 . . . . . . . . . . 5200 1 504 . 1 1 91 91 ARG C C 13 179.3 0.05 . . . . . . . . . . 5200 1 505 . 1 1 91 91 ARG CA C 13 59.8 0.05 . . . . . . . . . . 5200 1 506 . 1 1 91 91 ARG CB C 13 30 0.05 . . . . . . . . . . 5200 1 507 . 1 1 91 91 ARG N N 15 123.1 0.05 . . . . . . . . . . 5200 1 508 . 1 1 92 92 THR H H 1 7.97 0.02 . . . . . . . . . . 5200 1 509 . 1 1 92 92 THR HA H 1 4.11 0.02 . . . . . . . . . . 5200 1 510 . 1 1 92 92 THR C C 13 176.3 0.05 . . . . . . . . . . 5200 1 511 . 1 1 92 92 THR CA C 13 66.2 0.05 . . . . . . . . . . 5200 1 512 . 1 1 92 92 THR CB C 13 68.7 0.05 . . . . . . . . . . 5200 1 513 . 1 1 92 92 THR N N 15 118.0 0.05 . . . . . . . . . . 5200 1 514 . 1 1 93 93 LEU H H 1 7.99 0.02 . . . . . . . . . . 5200 1 515 . 1 1 93 93 LEU HA H 1 4.16 0.02 . . . . . . . . . . 5200 1 516 . 1 1 93 93 LEU C C 13 176.8 0.05 . . . . . . . . . . 5200 1 517 . 1 1 93 93 LEU CA C 13 56.8 0.05 . . . . . . . . . . 5200 1 518 . 1 1 93 93 LEU CB C 13 42.8 0.05 . . . . . . . . . . 5200 1 519 . 1 1 93 93 LEU N N 15 121.9 0.05 . . . . . . . . . . 5200 1 520 . 1 1 94 94 SER H H 1 7.63 0.02 . . . . . . . . . . 5200 1 521 . 1 1 94 94 SER C C 13 173.3 0.05 . . . . . . . . . . 5200 1 522 . 1 1 94 94 SER CA C 13 59 0.05 . . . . . . . . . . 5200 1 523 . 1 1 94 94 SER CB C 13 64 0.05 . . . . . . . . . . 5200 1 524 . 1 1 94 94 SER N N 15 115.4 0.05 . . . . . . . . . . 5200 1 525 . 1 1 95 95 SER H H 1 7.46 0.02 . . . . . . . . . . 5200 1 526 . 1 1 95 95 SER CA C 13 60.5 0.05 . . . . . . . . . . 5200 1 527 . 1 1 95 95 SER CB C 13 65 0.05 . . . . . . . . . . 5200 1 528 . 1 1 95 95 SER N N 15 124.5 0.05 . . . . . . . . . . 5200 1 stop_ save_