data_25094 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25094 _Entry.Title ; full-length EcMazE-DNA complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-07-15 _Entry.Accession_date 2014-07-15 _Entry.Last_release_date 2015-02-02 _Entry.Original_release_date 2015-02-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Klaus Zangger . . . 25094 2 Nico 'van Nuland' . 'A. J.' . 25094 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25094 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 81 25094 '15N chemical shifts' 78 25094 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 . . 2015-02-02 2014-07-15 original author . 25094 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25092 'truncated EcMazE-DNA complex' 25094 BMRB 25093 'free full-length EcMazE' 25094 PDB 2mru 'Structure truncated EcMazE-DNA complex' 25094 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25094 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25564525 _Citation.Full_citation . _Citation.Title 'Escherichia coli antitoxin MazE as transcription factor: insights into MazE-DNA binding' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 43 _Citation.Journal_issue 2 _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 1241 _Citation.Page_last 1256 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Valentina Zorzini . . . 25094 1 2 Lieven Buts . . . 25094 1 3 Evelyne Schrank . . . 25094 1 4 Yann Sterckx . 'G. J.' . 25094 1 5 Michal Respondek . . . 25094 1 6 Hanna Engelberg-Kulka . . . 25094 1 7 Remy Loris . . . 25094 1 8 Klaus Zangger . . . 25094 1 9 Nico 'van Nuland' . 'A. J.' . 25094 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID MazEF 25094 1 'intrinsic disorder' 25094 1 homodimer 25094 1 Toxin-Antitoxin 25094 1 'transcription factor' 25094 1 DNA-binding 25094 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25094 _Assembly.ID 1 _Assembly.Name 'EcMazE homodimer' _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 'EcMazE, 1' 1 $full_EcMazE-DNA A . yes native no no . . . 25094 1 2 'EcMazE, 2' 1 $full_EcMazE-DNA B . yes native no no . . . 25094 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_full_EcMazE-DNA _Entity.Sf_category entity _Entity.Sf_framecode full_EcMazE-DNA _Entity.Entry_ID 25094 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name full_EcMazE-DNA _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 ; MIHSSVKRWGNSPAVRIPAT LMQALNLNIDDEVKIDLVDG KLIIEPVRKEPVFTLAELVN DITPENLHENIDWGEPKDKE VW ; _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 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 25086 . truncEcMazE . . . . . 59.76 67 100.00 100.00 1.09e-24 . . . . 25094 1 2 no BMRB 25092 . entity_1 . . . . . 59.76 67 100.00 100.00 1.09e-24 . . . . 25094 1 3 no BMRB 25093 . full_EcMazE_free . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 1 4 no PDB 1MVF . "Maze Addiction Antidote" . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 1 5 no PDB 1UB4 . "Crystal Structure Of Mazef Complex" . . . . . 100.00 85 100.00 100.00 9.74e-50 . . . . 25094 1 6 no PDB 2MRN . "Structure Of Truncated Ecmaze" . . . . . 59.76 67 100.00 100.00 1.09e-24 . . . . 25094 1 7 no PDB 2MRU . "Structure Of Truncated Ecmaze-dna Complex" . . . . . 59.76 67 100.00 100.00 1.09e-24 . . . . 25094 1 8 no DBJ BAA41177 . "ChpAI [Escherichia coli]" . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 1 9 no DBJ BAB37066 . "suppressor of ChpA inhibitory function [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 1 10 no DBJ BAE76857 . "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 1 11 no DBJ BAG78565 . "suppressor of inhibitor protein [Escherichia coli SE11]" . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 1 12 no DBJ BAI27044 . "antitoxin ChpR of the ChpA-ChpR toxin-antitoxin system [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 1 13 no EMBL CAP77216 . "PemI-like protein 1 [Escherichia coli LF82]" . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 1 14 no EMBL CAQ33107 . "MazE antitoxin of the MazF-MazE toxin-antitoxin system, subunit of MazE-MazF complex [Escherichia coli BL21(DE3)]" . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 1 15 no EMBL CAQ87849 . "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia fergusonii ATCC 35469]" . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 1 16 no EMBL CAQ99711 . "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli IAI1]" . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 1 17 no EMBL CAR04293 . "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli S88]" . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 1 18 no GB AAA03238 . "homologous to plasmid R100 pemI gene [Escherichia coli]" . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 1 19 no GB AAA69293 . "pemI-like protein 1 [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 1 20 no GB AAC75825 . "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 1 21 no GB AAG57896 . "suppressor of inhibitory function of ChpA, PemI-like, autoregulated [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 1 22 no GB AAZ89539 . "suppressor of inhibitory function of ChpA, PemI-like, autoregulated [Shigella sonnei Ss046]" . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 1 23 no REF NP_311670 . "antitoxin MazE [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 1 24 no REF NP_417263 . "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 1 25 no REF WP_000581935 . "antitoxin MazE [Escherichia coli]" . . . . . 100.00 82 98.78 98.78 8.07e-49 . . . . 25094 1 26 no REF WP_000581936 . "antitoxin MazE [Escherichia coli]" . . . . . 100.00 82 98.78 100.00 2.07e-49 . . . . 25094 1 27 no REF WP_000581937 . "MULTISPECIES: antitoxin MazE [Proteobacteria]" . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 1 28 no SP P0AE72 . "RecName: Full=Antitoxin MazE" . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 1 29 no SP P0AE73 . "RecName: Full=Antitoxin MazE" . . . . . 100.00 82 100.00 100.00 5.98e-50 . . . . 25094 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 1 MET . 25094 1 2 2 ILE . 25094 1 3 3 HIS . 25094 1 4 4 SER . 25094 1 5 5 SER . 25094 1 6 6 VAL . 25094 1 7 7 LYS . 25094 1 8 8 ARG . 25094 1 9 9 TRP . 25094 1 10 10 GLY . 25094 1 11 11 ASN . 25094 1 12 12 SER . 25094 1 13 13 PRO . 25094 1 14 14 ALA . 25094 1 15 15 VAL . 25094 1 16 16 ARG . 25094 1 17 17 ILE . 25094 1 18 18 PRO . 25094 1 19 19 ALA . 25094 1 20 20 THR . 25094 1 21 21 LEU . 25094 1 22 22 MET . 25094 1 23 23 GLN . 25094 1 24 24 ALA . 25094 1 25 25 LEU . 25094 1 26 26 ASN . 25094 1 27 27 LEU . 25094 1 28 28 ASN . 25094 1 29 29 ILE . 25094 1 30 30 ASP . 25094 1 31 31 ASP . 25094 1 32 32 GLU . 25094 1 33 33 VAL . 25094 1 34 34 LYS . 25094 1 35 35 ILE . 25094 1 36 36 ASP . 25094 1 37 37 LEU . 25094 1 38 38 VAL . 25094 1 39 39 ASP . 25094 1 40 40 GLY . 25094 1 41 41 LYS . 25094 1 42 42 LEU . 25094 1 43 43 ILE . 25094 1 44 44 ILE . 25094 1 45 45 GLU . 25094 1 46 46 PRO . 25094 1 47 47 VAL . 25094 1 48 48 ARG . 25094 1 49 49 LYS . 25094 1 50 50 GLU . 25094 1 51 51 PRO . 25094 1 52 52 VAL . 25094 1 53 53 PHE . 25094 1 54 54 THR . 25094 1 55 55 LEU . 25094 1 56 56 ALA . 25094 1 57 57 GLU . 25094 1 58 58 LEU . 25094 1 59 59 VAL . 25094 1 60 60 ASN . 25094 1 61 61 ASP . 25094 1 62 62 ILE . 25094 1 63 63 THR . 25094 1 64 64 PRO . 25094 1 65 65 GLU . 25094 1 66 66 ASN . 25094 1 67 67 LEU . 25094 1 68 68 HIS . 25094 1 69 69 GLU . 25094 1 70 70 ASN . 25094 1 71 71 ILE . 25094 1 72 72 ASP . 25094 1 73 73 TRP . 25094 1 74 74 GLY . 25094 1 75 75 GLU . 25094 1 76 76 PRO . 25094 1 77 77 LYS . 25094 1 78 78 ASP . 25094 1 79 79 LYS . 25094 1 80 80 GLU . 25094 1 81 81 VAL . 25094 1 82 82 TRP . 25094 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 25094 1 . ILE 2 2 25094 1 . HIS 3 3 25094 1 . SER 4 4 25094 1 . SER 5 5 25094 1 . VAL 6 6 25094 1 . LYS 7 7 25094 1 . ARG 8 8 25094 1 . TRP 9 9 25094 1 . GLY 10 10 25094 1 . ASN 11 11 25094 1 . SER 12 12 25094 1 . PRO 13 13 25094 1 . ALA 14 14 25094 1 . VAL 15 15 25094 1 . ARG 16 16 25094 1 . ILE 17 17 25094 1 . PRO 18 18 25094 1 . ALA 19 19 25094 1 . THR 20 20 25094 1 . LEU 21 21 25094 1 . MET 22 22 25094 1 . GLN 23 23 25094 1 . ALA 24 24 25094 1 . LEU 25 25 25094 1 . ASN 26 26 25094 1 . LEU 27 27 25094 1 . ASN 28 28 25094 1 . ILE 29 29 25094 1 . ASP 30 30 25094 1 . ASP 31 31 25094 1 . GLU 32 32 25094 1 . VAL 33 33 25094 1 . LYS 34 34 25094 1 . ILE 35 35 25094 1 . ASP 36 36 25094 1 . LEU 37 37 25094 1 . VAL 38 38 25094 1 . ASP 39 39 25094 1 . GLY 40 40 25094 1 . LYS 41 41 25094 1 . LEU 42 42 25094 1 . ILE 43 43 25094 1 . ILE 44 44 25094 1 . GLU 45 45 25094 1 . PRO 46 46 25094 1 . VAL 47 47 25094 1 . ARG 48 48 25094 1 . LYS 49 49 25094 1 . GLU 50 50 25094 1 . PRO 51 51 25094 1 . VAL 52 52 25094 1 . PHE 53 53 25094 1 . THR 54 54 25094 1 . LEU 55 55 25094 1 . ALA 56 56 25094 1 . GLU 57 57 25094 1 . LEU 58 58 25094 1 . VAL 59 59 25094 1 . ASN 60 60 25094 1 . ASP 61 61 25094 1 . ILE 62 62 25094 1 . THR 63 63 25094 1 . PRO 64 64 25094 1 . GLU 65 65 25094 1 . ASN 66 66 25094 1 . LEU 67 67 25094 1 . HIS 68 68 25094 1 . GLU 69 69 25094 1 . ASN 70 70 25094 1 . ILE 71 71 25094 1 . ASP 72 72 25094 1 . TRP 73 73 25094 1 . GLY 74 74 25094 1 . GLU 75 75 25094 1 . PRO 76 76 25094 1 . LYS 77 77 25094 1 . ASP 78 78 25094 1 . LYS 79 79 25094 1 . GLU 80 80 25094 1 . VAL 81 81 25094 1 . TRP 82 82 25094 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 25094 _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 $full_EcMazE-DNA . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 25094 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 25094 _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 $full_EcMazE-DNA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pQE30-mazE . . . . . . 25094 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25094 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'full EcMazE-DNA' '[U-99% 13C; U-99% 15N]' . . 1 $full_EcMazE-DNA . . . 0.2 0.3 mM . . . . 25094 1 2 DNA 'natural abundance' . . . . . . . 0.0 0.4 mM . . . . 25094 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25094 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25094 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 25094 _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 temperature 298 . K 25094 1 pH 6.5 . pH 25094 1 pressure 1 . atm 25094 1 'ionic strength' 50 . mM 25094 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 25094 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 25094 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25094 1 stop_ save_ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 25094 _Software.ID 2 _Software.Name CcpNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25094 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25094 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25094 _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 25094 _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 . . . 25094 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 25094 _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 . . . . . . . . . . . . . . . . 25094 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 25094 _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 0.00 internal direct 1.000000000 . . . . . . . . . 25094 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25094 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 25094 _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' . . . 25094 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 HIS H H 1 8.927 0.000 . 1 . . . . 3 HIS H . 25094 1 2 . 1 1 3 3 HIS N N 15 125.158 0.000 . 1 . . . . 3 HIS N . 25094 1 3 . 1 1 4 4 SER H H 1 8.934 0.000 . 1 . . . . 4 SER H . 25094 1 4 . 1 1 4 4 SER N N 15 117.579 0.000 . 1 . . . . 4 SER N . 25094 1 5 . 1 1 5 5 SER H H 1 8.732 0.000 . 1 . . . . 5 SER H . 25094 1 6 . 1 1 5 5 SER N N 15 114.722 0.000 . 1 . . . . 5 SER N . 25094 1 7 . 1 1 6 6 VAL H H 1 8.396 0.000 . 1 . . . . 6 VAL H . 25094 1 8 . 1 1 6 6 VAL N N 15 120.703 0.000 . 1 . . . . 6 VAL N . 25094 1 9 . 1 1 7 7 LYS H H 1 9.171 0.000 . 1 . . . . 7 LYS H . 25094 1 10 . 1 1 7 7 LYS N N 15 128.778 0.000 . 1 . . . . 7 LYS N . 25094 1 11 . 1 1 8 8 ARG H H 1 8.626 0.000 . 1 . . . . 8 ARG H . 25094 1 12 . 1 1 8 8 ARG HE H 1 7.373 0.000 . 1 . . . . 8 ARG HE . 25094 1 13 . 1 1 8 8 ARG N N 15 120.405 0.000 . 1 . . . . 8 ARG N . 25094 1 14 . 1 1 8 8 ARG NE N 15 124.320 0.000 . 1 . . . . 8 ARG NE . 25094 1 15 . 1 1 9 9 TRP H H 1 8.939 0.000 . 1 . . . . 9 TRP H . 25094 1 16 . 1 1 9 9 TRP HE1 H 1 9.938 0.000 . 1 . . . . 9 TRP HE1 . 25094 1 17 . 1 1 9 9 TRP N N 15 131.646 0.000 . 1 . . . . 9 TRP N . 25094 1 18 . 1 1 9 9 TRP NE1 N 15 126.277 0.000 . 1 . . . . 9 TRP NE1 . 25094 1 19 . 1 1 12 12 SER H H 1 7.808 0.000 . 1 . . . . 12 SER H . 25094 1 20 . 1 1 12 12 SER N N 15 115.759 0.000 . 1 . . . . 12 SER N . 25094 1 21 . 1 1 14 14 ALA H H 1 9.375 0.000 . 1 . . . . 14 ALA H . 25094 1 22 . 1 1 14 14 ALA N N 15 123.672 0.000 . 1 . . . . 14 ALA N . 25094 1 23 . 1 1 15 15 VAL H H 1 8.562 0.000 . 1 . . . . 15 VAL H . 25094 1 24 . 1 1 15 15 VAL N N 15 115.954 0.000 . 1 . . . . 15 VAL N . 25094 1 25 . 1 1 16 16 ARG H H 1 8.813 0.000 . 1 . . . . 16 ARG H . 25094 1 26 . 1 1 16 16 ARG N N 15 125.929 0.000 . 1 . . . . 16 ARG N . 25094 1 27 . 1 1 17 17 ILE H H 1 8.049 0.000 . 1 . . . . 17 ILE H . 25094 1 28 . 1 1 17 17 ILE N N 15 123.482 0.000 . 1 . . . . 17 ILE N . 25094 1 29 . 1 1 19 19 ALA H H 1 9.525 0.000 . 1 . . . . 19 ALA H . 25094 1 30 . 1 1 19 19 ALA N N 15 129.867 0.000 . 1 . . . . 19 ALA N . 25094 1 31 . 1 1 20 20 THR H H 1 8.520 0.000 . 1 . . . . 20 THR H . 25094 1 32 . 1 1 20 20 THR N N 15 108.820 0.000 . 1 . . . . 20 THR N . 25094 1 33 . 1 1 21 21 LEU H H 1 7.158 0.000 . 1 . . . . 21 LEU H . 25094 1 34 . 1 1 21 21 LEU N N 15 121.456 0.000 . 1 . . . . 21 LEU N . 25094 1 35 . 1 1 22 22 MET H H 1 7.626 0.000 . 1 . . . . 22 MET H . 25094 1 36 . 1 1 22 22 MET N N 15 117.951 0.000 . 1 . . . . 22 MET N . 25094 1 37 . 1 1 23 23 GLN H H 1 8.014 0.000 . 1 . . . . 23 GLN H . 25094 1 38 . 1 1 23 23 GLN HE21 H 1 6.846 0.000 . 1 . . . . 23 GLN HE21 . 25094 1 39 . 1 1 23 23 GLN HE22 H 1 7.488 0.000 . 1 . . . . 23 GLN HE22 . 25094 1 40 . 1 1 23 23 GLN N N 15 116.371 0.000 . 1 . . . . 23 GLN N . 25094 1 41 . 1 1 23 23 GLN NE2 N 15 111.553 0.011 . 1 . . . . 23 GLN NE2 . 25094 1 42 . 1 1 24 24 ALA H H 1 7.732 0.000 . 1 . . . . 24 ALA H . 25094 1 43 . 1 1 24 24 ALA N N 15 122.262 0.000 . 1 . . . . 24 ALA N . 25094 1 44 . 1 1 25 25 LEU H H 1 7.538 0.000 . 1 . . . . 25 LEU H . 25094 1 45 . 1 1 25 25 LEU N N 15 115.423 0.000 . 1 . . . . 25 LEU N . 25094 1 46 . 1 1 26 26 ASN H H 1 8.005 0.000 . 1 . . . . 26 ASN H . 25094 1 47 . 1 1 26 26 ASN HD21 H 1 6.806 0.000 . 1 . . . . 26 ASN HD21 . 25094 1 48 . 1 1 26 26 ASN HD22 H 1 7.529 0.000 . 1 . . . . 26 ASN HD22 . 25094 1 49 . 1 1 26 26 ASN N N 15 118.484 0.000 . 1 . . . . 26 ASN N . 25094 1 50 . 1 1 26 26 ASN ND2 N 15 112.048 0.005 . 1 . . . . 26 ASN ND2 . 25094 1 51 . 1 1 27 27 LEU H H 1 8.027 0.000 . 1 . . . . 27 LEU H . 25094 1 52 . 1 1 27 27 LEU N N 15 119.469 0.000 . 1 . . . . 27 LEU N . 25094 1 53 . 1 1 28 28 ASN H H 1 8.831 0.000 . 1 . . . . 28 ASN H . 25094 1 54 . 1 1 28 28 ASN HD21 H 1 6.873 0.000 . 1 . . . . 28 ASN HD21 . 25094 1 55 . 1 1 28 28 ASN HD22 H 1 8.053 0.000 . 1 . . . . 28 ASN HD22 . 25094 1 56 . 1 1 28 28 ASN N N 15 121.010 0.000 . 1 . . . . 28 ASN N . 25094 1 57 . 1 1 28 28 ASN ND2 N 15 116.124 0.021 . 1 . . . . 28 ASN ND2 . 25094 1 58 . 1 1 29 29 ILE H H 1 8.396 0.000 . 1 . . . . 29 ILE H . 25094 1 59 . 1 1 29 29 ILE N N 15 120.059 0.000 . 1 . . . . 29 ILE N . 25094 1 60 . 1 1 30 30 ASP H H 1 9.170 0.000 . 1 . . . . 30 ASP H . 25094 1 61 . 1 1 30 30 ASP N N 15 121.856 0.000 . 1 . . . . 30 ASP N . 25094 1 62 . 1 1 31 31 ASP H H 1 8.042 0.000 . 1 . . . . 31 ASP H . 25094 1 63 . 1 1 31 31 ASP N N 15 122.463 0.000 . 1 . . . . 31 ASP N . 25094 1 64 . 1 1 32 32 GLU H H 1 8.693 0.000 . 1 . . . . 32 GLU H . 25094 1 65 . 1 1 32 32 GLU N N 15 120.920 0.000 . 1 . . . . 32 GLU N . 25094 1 66 . 1 1 33 33 VAL H H 1 8.548 0.000 . 1 . . . . 33 VAL H . 25094 1 67 . 1 1 33 33 VAL N N 15 114.779 0.000 . 1 . . . . 33 VAL N . 25094 1 68 . 1 1 34 34 LYS H H 1 9.002 0.000 . 1 . . . . 34 LYS H . 25094 1 69 . 1 1 34 34 LYS N N 15 121.439 0.000 . 1 . . . . 34 LYS N . 25094 1 70 . 1 1 35 35 ILE H H 1 8.794 0.000 . 1 . . . . 35 ILE H . 25094 1 71 . 1 1 35 35 ILE N N 15 122.944 0.000 . 1 . . . . 35 ILE N . 25094 1 72 . 1 1 36 36 ASP H H 1 9.001 0.000 . 1 . . . . 36 ASP H . 25094 1 73 . 1 1 36 36 ASP N N 15 126.331 0.000 . 1 . . . . 36 ASP N . 25094 1 74 . 1 1 37 37 LEU H H 1 8.581 0.000 . 1 . . . . 37 LEU H . 25094 1 75 . 1 1 37 37 LEU N N 15 123.820 0.000 . 1 . . . . 37 LEU N . 25094 1 76 . 1 1 38 38 VAL H H 1 8.776 0.000 . 1 . . . . 38 VAL H . 25094 1 77 . 1 1 38 38 VAL N N 15 126.670 0.000 . 1 . . . . 38 VAL N . 25094 1 78 . 1 1 39 39 ASP H H 1 9.180 0.000 . 1 . . . . 39 ASP H . 25094 1 79 . 1 1 39 39 ASP N N 15 127.373 0.000 . 1 . . . . 39 ASP N . 25094 1 80 . 1 1 40 40 GLY H H 1 8.459 0.000 . 1 . . . . 40 GLY H . 25094 1 81 . 1 1 40 40 GLY N N 15 103.166 0.000 . 1 . . . . 40 GLY N . 25094 1 82 . 1 1 41 41 LYS H H 1 7.706 0.000 . 1 . . . . 41 LYS H . 25094 1 83 . 1 1 41 41 LYS N N 15 117.159 0.000 . 1 . . . . 41 LYS N . 25094 1 84 . 1 1 42 42 LEU H H 1 8.674 0.000 . 1 . . . . 42 LEU H . 25094 1 85 . 1 1 42 42 LEU N N 15 120.161 0.000 . 1 . . . . 42 LEU N . 25094 1 86 . 1 1 43 43 ILE H H 1 9.037 0.000 . 1 . . . . 43 ILE H . 25094 1 87 . 1 1 43 43 ILE N N 15 123.976 0.000 . 1 . . . . 43 ILE N . 25094 1 88 . 1 1 44 44 ILE H H 1 9.462 0.000 . 1 . . . . 44 ILE H . 25094 1 89 . 1 1 44 44 ILE N N 15 126.950 0.000 . 1 . . . . 44 ILE N . 25094 1 90 . 1 1 45 45 GLU H H 1 9.047 0.000 . 1 . . . . 45 GLU H . 25094 1 91 . 1 1 45 45 GLU N N 15 127.274 0.000 . 1 . . . . 45 GLU N . 25094 1 92 . 1 1 47 47 VAL H H 1 8.012 0.000 . 1 . . . . 47 VAL H . 25094 1 93 . 1 1 47 47 VAL N N 15 124.130 0.000 . 1 . . . . 47 VAL N . 25094 1 94 . 1 1 48 48 ARG H H 1 8.698 0.000 . 1 . . . . 48 ARG H . 25094 1 95 . 1 1 48 48 ARG HE H 1 7.315 0.000 . 1 . . . . 48 ARG HE . 25094 1 96 . 1 1 48 48 ARG N N 15 126.710 0.000 . 1 . . . . 48 ARG N . 25094 1 97 . 1 1 48 48 ARG NE N 15 125.101 0.000 . 1 . . . . 48 ARG NE . 25094 1 98 . 1 1 49 49 LYS H H 1 8.531 0.000 . 1 . . . . 49 LYS H . 25094 1 99 . 1 1 49 49 LYS N N 15 124.054 0.000 . 1 . . . . 49 LYS N . 25094 1 100 . 1 1 50 50 GLU H H 1 8.448 0.000 . 1 . . . . 50 GLU H . 25094 1 101 . 1 1 50 50 GLU N N 15 123.633 0.000 . 1 . . . . 50 GLU N . 25094 1 102 . 1 1 52 52 VAL H H 1 8.133 0.000 . 1 . . . . 52 VAL H . 25094 1 103 . 1 1 52 52 VAL N N 15 120.096 0.000 . 1 . . . . 52 VAL N . 25094 1 104 . 1 1 53 53 PHE H H 1 8.357 0.000 . 1 . . . . 53 PHE H . 25094 1 105 . 1 1 53 53 PHE N N 15 124.404 0.000 . 1 . . . . 53 PHE N . 25094 1 106 . 1 1 54 54 THR H H 1 8.158 0.000 . 1 . . . . 54 THR H . 25094 1 107 . 1 1 54 54 THR N N 15 117.157 0.000 . 1 . . . . 54 THR N . 25094 1 108 . 1 1 55 55 LEU H H 1 8.237 0.000 . 1 . . . . 55 LEU H . 25094 1 109 . 1 1 55 55 LEU N N 15 124.541 0.000 . 1 . . . . 55 LEU N . 25094 1 110 . 1 1 56 56 ALA H H 1 8.242 0.000 . 1 . . . . 56 ALA H . 25094 1 111 . 1 1 56 56 ALA N N 15 124.782 0.000 . 1 . . . . 56 ALA N . 25094 1 112 . 1 1 57 57 GLU H H 1 8.243 0.000 . 1 . . . . 57 GLU H . 25094 1 113 . 1 1 57 57 GLU N N 15 119.220 0.000 . 1 . . . . 57 GLU N . 25094 1 114 . 1 1 58 58 LEU H H 1 8.167 0.000 . 1 . . . . 58 LEU H . 25094 1 115 . 1 1 58 58 LEU N N 15 123.130 0.000 . 1 . . . . 58 LEU N . 25094 1 116 . 1 1 59 59 VAL H H 1 8.072 0.000 . 1 . . . . 59 VAL H . 25094 1 117 . 1 1 59 59 VAL N N 15 120.871 0.000 . 1 . . . . 59 VAL N . 25094 1 118 . 1 1 60 60 ASN H H 1 8.379 0.000 . 1 . . . . 60 ASN H . 25094 1 119 . 1 1 60 60 ASN N N 15 121.986 0.000 . 1 . . . . 60 ASN N . 25094 1 120 . 1 1 61 61 ASP H H 1 8.308 0.000 . 1 . . . . 61 ASP H . 25094 1 121 . 1 1 61 61 ASP N N 15 120.593 0.000 . 1 . . . . 61 ASP N . 25094 1 122 . 1 1 62 62 ILE H H 1 8.232 0.000 . 1 . . . . 62 ILE H . 25094 1 123 . 1 1 62 62 ILE N N 15 120.511 0.000 . 1 . . . . 62 ILE N . 25094 1 124 . 1 1 63 63 THR H H 1 8.336 0.000 . 1 . . . . 63 THR H . 25094 1 125 . 1 1 63 63 THR N N 15 121.369 0.000 . 1 . . . . 63 THR N . 25094 1 126 . 1 1 65 65 GLU H H 1 8.536 0.000 . 1 . . . . 65 GLU H . 25094 1 127 . 1 1 65 65 GLU N N 15 120.430 0.000 . 1 . . . . 65 GLU N . 25094 1 128 . 1 1 66 66 ASN H H 1 8.356 0.000 . 1 . . . . 66 ASN H . 25094 1 129 . 1 1 66 66 ASN N N 15 119.001 0.000 . 1 . . . . 66 ASN N . 25094 1 130 . 1 1 67 67 LEU H H 1 8.095 0.000 . 1 . . . . 67 LEU H . 25094 1 131 . 1 1 67 67 LEU N N 15 122.453 0.000 . 1 . . . . 67 LEU N . 25094 1 132 . 1 1 68 68 HIS H H 1 8.324 0.000 . 1 . . . . 68 HIS H . 25094 1 133 . 1 1 68 68 HIS N N 15 118.825 0.000 . 1 . . . . 68 HIS N . 25094 1 134 . 1 1 69 69 GLU H H 1 8.308 0.000 . 1 . . . . 69 GLU H . 25094 1 135 . 1 1 69 69 GLU N N 15 120.894 0.000 . 1 . . . . 69 GLU N . 25094 1 136 . 1 1 70 70 ASN H H 1 8.506 0.000 . 1 . . . . 70 ASN H . 25094 1 137 . 1 1 70 70 ASN N N 15 119.905 0.000 . 1 . . . . 70 ASN N . 25094 1 138 . 1 1 71 71 ILE H H 1 8.019 0.000 . 1 . . . . 71 ILE H . 25094 1 139 . 1 1 71 71 ILE N N 15 121.297 0.000 . 1 . . . . 71 ILE N . 25094 1 140 . 1 1 72 72 ASP H H 1 8.262 0.000 . 1 . . . . 72 ASP H . 25094 1 141 . 1 1 72 72 ASP N N 15 123.855 0.000 . 1 . . . . 72 ASP N . 25094 1 142 . 1 1 73 73 TRP H H 1 8.111 0.000 . 1 . . . . 73 TRP H . 25094 1 143 . 1 1 73 73 TRP N N 15 122.918 0.000 . 1 . . . . 73 TRP N . 25094 1 144 . 1 1 74 74 GLY H H 1 8.246 0.000 . 1 . . . . 74 GLY H . 25094 1 145 . 1 1 74 74 GLY N N 15 110.004 0.000 . 1 . . . . 74 GLY N . 25094 1 146 . 1 1 75 75 GLU H H 1 8.115 0.000 . 1 . . . . 75 GLU H . 25094 1 147 . 1 1 75 75 GLU N N 15 121.889 0.000 . 1 . . . . 75 GLU N . 25094 1 148 . 1 1 77 77 LYS H H 1 8.450 0.000 . 1 . . . . 77 LYS H . 25094 1 149 . 1 1 77 77 LYS N N 15 121.662 0.000 . 1 . . . . 77 LYS N . 25094 1 150 . 1 1 78 78 ASP H H 1 8.234 0.000 . 1 . . . . 78 ASP H . 25094 1 151 . 1 1 78 78 ASP N N 15 120.069 0.000 . 1 . . . . 78 ASP N . 25094 1 152 . 1 1 79 79 LYS H H 1 8.090 0.000 . 1 . . . . 79 LYS H . 25094 1 153 . 1 1 79 79 LYS N N 15 120.674 0.000 . 1 . . . . 79 LYS N . 25094 1 154 . 1 1 80 80 GLU H H 1 8.380 0.000 . 1 . . . . 80 GLU H . 25094 1 155 . 1 1 80 80 GLU N N 15 122.215 0.000 . 1 . . . . 80 GLU N . 25094 1 156 . 1 1 81 81 VAL H H 1 7.889 0.000 . 1 . . . . 81 VAL H . 25094 1 157 . 1 1 81 81 VAL N N 15 120.367 0.000 . 1 . . . . 81 VAL N . 25094 1 158 . 1 1 82 82 TRP H H 1 7.721 0.000 . 1 . . . . 82 TRP H . 25094 1 159 . 1 1 82 82 TRP N N 15 130.144 0.000 . 1 . . . . 82 TRP N . 25094 1 stop_ save_