data_16634 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16634 _Entry.Title ; Backbone Dynamics and Global Effects of an Activity Enhancing Mutation in Minimized Mtu RecA Inteins ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-12-15 _Entry.Accession_date 2009-12-15 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Zhenming Du . . . 16634 2 Yangzhong Liu . . . 16634 3 David Ban . . . 16634 4 Maria Lopez . . . 16634 5 Marlene Belfort . . . 16634 6 Chunyu Wang . . . 16634 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16634 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 132 16634 '1H chemical shifts' 132 16634 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-08-12 2009-12-15 update BMRB 'Complete entry citation' 16634 1 . . 2010-06-28 2009-12-15 original author 'original release' 16634 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15560 'L67V mutation' 16634 PDB 2IN0 . 16634 PDB 2IN8 'L67V mutation' 16634 PDB 2IN9 . 16634 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16634 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20562025 _Citation.Full_citation . _Citation.Title 'Backbone dynamics and global effects of an activating mutation in minimized Mtu RecA inteins.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 400 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 755 _Citation.Page_last 767 _Citation.Year 2010 _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 Zhenming Du . . . 16634 1 2 Yangzhong Liu . . . 16634 1 3 David Ban . . . 16634 1 4 Maria Lopez . M. . 16634 1 5 Marlene Belfort . . . 16634 1 6 Chunyu Wang . . . 16634 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'chemical exchange' 16634 1 'chemical shift perturbation' 16634 1 'HD exchange' 16634 1 Intein 16634 1 'protein dynamics' 16634 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16634 _Assembly.ID 1 _Assembly.Name ddIhh-V67CM _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 ddIhh-V67CM 1 $Mtu_RecA_intein A . yes native no no . . . 16634 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes BMRB 15560 . . 'solution NMR' . 'V67L mutation' 'The entry contains wild type V67' 16634 1 yes PDB 2IN8 . . X-ray . 'V67L mutation' 'The entry contains wild type V67 while crystal structure contains L67' 16634 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Mtu_RecA_intein _Entity.Sf_category entity _Entity.Sf_framecode Mtu_RecA_intein _Entity.Entry_ID 16634 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Mtu_RecA_intein _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 ; CLAEGTRIFDPVTGTTHRIE DVVGGRKPIHVVAAAKDGTL HARPVVSWFDQGTRDVIGLR IAGGAIVWATPDHKVLTEYG WRAAGELRKGDRVAVRDVET GELRYSVIREVLPTRRARTF GLEVEELHTLVAEGVVVHN ; _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 139 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _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 15560 . DDI-CM . . . . . 100.00 139 99.28 100.00 4.91e-91 . . . . 16634 1 2 no BMRB 17414 . RecA . . . . . 100.00 139 98.56 99.28 5.03e-90 . . . . 16634 1 3 no PDB 2IN0 . "Crystal Structure Of Mtu Reca Intein Splicing Domain" . . . . . 100.00 139 97.84 98.56 3.96e-89 . . . . 16634 1 4 no PDB 2IN8 . "Crystal Structure Of Mtu Reca Intein, Splicing Domain" . . . . . 100.00 139 99.28 100.00 4.91e-91 . . . . 16634 1 5 no PDB 2IN9 . "Crystal Structure Of Mtu Reca Intein, Splicing Domain" . . . . . 100.00 139 98.56 98.56 1.65e-89 . . . . 16634 1 6 no PDB 2L8L . "Structure Of An Engineered Splicing Intein Mutant Based On Mycobacterium Tuberculosis Reca" . . . . . 100.00 139 97.84 98.56 3.96e-89 . . . . 16634 1 7 no PDB 3IFJ . "Crystal Structure Of Mtu Reca Intein, Splicing Domain" . . . . . 99.28 139 97.83 98.55 5.88e-88 . . . . 16634 1 8 no PDB 3IGD . "Crystal Structure Of Mtu Reca Intein, Splicing Domain" . . . . . 99.28 139 98.55 98.55 4.57e-88 . . . . 16634 1 9 no EMBL CFR77613 . "recombinase A [Mycobacterium tuberculosis]" . . . . . 67.63 429 98.94 98.94 1.43e-55 . . . . 16634 1 10 no EMBL CMM98736 . "recombinase A [Mycobacterium tuberculosis]" . . . . . 67.63 397 98.94 98.94 1.05e-56 . . . . 16634 1 11 no GB EPZ65824 . "LOW QUALITY PROTEIN: hypothetical protein TBKG_03998, partial [Mycobacterium tuberculosis '98-R604 INH-RIF-EM']" . . . . . 67.63 609 98.94 98.94 1.30e-54 . . . . 16634 1 12 no GB KAM73204 . "protein RecA, partial [Mycobacterium tuberculosis TKK_04_0097]" . . . . . 67.63 582 98.94 98.94 1.32e-54 . . . . 16634 1 13 no REF WP_049963343 . "DNA recombination protein RecA, partial [Mycobacterium tuberculosis]" . . . . . 67.63 582 98.94 98.94 1.32e-54 . . . . 16634 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 . CYS . 16634 1 2 . LEU . 16634 1 3 . ALA . 16634 1 4 . GLU . 16634 1 5 . GLY . 16634 1 6 . THR . 16634 1 7 . ARG . 16634 1 8 . ILE . 16634 1 9 . PHE . 16634 1 10 . ASP . 16634 1 11 . PRO . 16634 1 12 . VAL . 16634 1 13 . THR . 16634 1 14 . GLY . 16634 1 15 . THR . 16634 1 16 . THR . 16634 1 17 . HIS . 16634 1 18 . ARG . 16634 1 19 . ILE . 16634 1 20 . GLU . 16634 1 21 . ASP . 16634 1 22 . VAL . 16634 1 23 . VAL . 16634 1 24 . GLY . 16634 1 25 . GLY . 16634 1 26 . ARG . 16634 1 27 . LYS . 16634 1 28 . PRO . 16634 1 29 . ILE . 16634 1 30 . HIS . 16634 1 31 . VAL . 16634 1 32 . VAL . 16634 1 33 . ALA . 16634 1 34 . ALA . 16634 1 35 . ALA . 16634 1 36 . LYS . 16634 1 37 . ASP . 16634 1 38 . GLY . 16634 1 39 . THR . 16634 1 40 . LEU . 16634 1 41 . HIS . 16634 1 42 . ALA . 16634 1 43 . ARG . 16634 1 44 . PRO . 16634 1 45 . VAL . 16634 1 46 . VAL . 16634 1 47 . SER . 16634 1 48 . TRP . 16634 1 49 . PHE . 16634 1 50 . ASP . 16634 1 51 . GLN . 16634 1 52 . GLY . 16634 1 53 . THR . 16634 1 54 . ARG . 16634 1 55 . ASP . 16634 1 56 . VAL . 16634 1 57 . ILE . 16634 1 58 . GLY . 16634 1 59 . LEU . 16634 1 60 . ARG . 16634 1 61 . ILE . 16634 1 62 . ALA . 16634 1 63 . GLY . 16634 1 64 . GLY . 16634 1 65 . ALA . 16634 1 66 . ILE . 16634 1 67 . VAL . 16634 1 68 . TRP . 16634 1 69 . ALA . 16634 1 70 . THR . 16634 1 71 . PRO . 16634 1 72 . ASP . 16634 1 73 . HIS . 16634 1 74 . LYS . 16634 1 75 . VAL . 16634 1 76 . LEU . 16634 1 77 . THR . 16634 1 78 . GLU . 16634 1 79 . TYR . 16634 1 80 . GLY . 16634 1 81 . TRP . 16634 1 82 . ARG . 16634 1 83 . ALA . 16634 1 84 . ALA . 16634 1 85 . GLY . 16634 1 86 . GLU . 16634 1 87 . LEU . 16634 1 88 . ARG . 16634 1 89 . LYS . 16634 1 90 . GLY . 16634 1 91 . ASP . 16634 1 92 . ARG . 16634 1 93 . VAL . 16634 1 94 . ALA . 16634 1 95 . VAL . 16634 1 96 . ARG . 16634 1 97 . ASP . 16634 1 98 . VAL . 16634 1 99 . GLU . 16634 1 100 . THR . 16634 1 101 . GLY . 16634 1 102 . GLU . 16634 1 103 . LEU . 16634 1 104 . ARG . 16634 1 105 . TYR . 16634 1 106 . SER . 16634 1 107 . VAL . 16634 1 108 . ILE . 16634 1 109 . ARG . 16634 1 110 . GLU . 16634 1 111 . VAL . 16634 1 112 . LEU . 16634 1 113 . PRO . 16634 1 114 . THR . 16634 1 115 . ARG . 16634 1 116 . ARG . 16634 1 117 . ALA . 16634 1 118 . ARG . 16634 1 119 . THR . 16634 1 120 . PHE . 16634 1 121 . GLY . 16634 1 122 . LEU . 16634 1 123 . GLU . 16634 1 124 . VAL . 16634 1 125 . GLU . 16634 1 126 . GLU . 16634 1 127 . LEU . 16634 1 128 . HIS . 16634 1 129 . THR . 16634 1 130 . LEU . 16634 1 131 . VAL . 16634 1 132 . ALA . 16634 1 133 . GLU . 16634 1 134 . GLY . 16634 1 135 . VAL . 16634 1 136 . VAL . 16634 1 137 . VAL . 16634 1 138 . HIS . 16634 1 139 . ASN . 16634 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 . CYS 1 1 16634 1 . LEU 2 2 16634 1 . ALA 3 3 16634 1 . GLU 4 4 16634 1 . GLY 5 5 16634 1 . THR 6 6 16634 1 . ARG 7 7 16634 1 . ILE 8 8 16634 1 . PHE 9 9 16634 1 . ASP 10 10 16634 1 . PRO 11 11 16634 1 . VAL 12 12 16634 1 . THR 13 13 16634 1 . GLY 14 14 16634 1 . THR 15 15 16634 1 . THR 16 16 16634 1 . HIS 17 17 16634 1 . ARG 18 18 16634 1 . ILE 19 19 16634 1 . GLU 20 20 16634 1 . ASP 21 21 16634 1 . VAL 22 22 16634 1 . VAL 23 23 16634 1 . GLY 24 24 16634 1 . GLY 25 25 16634 1 . ARG 26 26 16634 1 . LYS 27 27 16634 1 . PRO 28 28 16634 1 . ILE 29 29 16634 1 . HIS 30 30 16634 1 . VAL 31 31 16634 1 . VAL 32 32 16634 1 . ALA 33 33 16634 1 . ALA 34 34 16634 1 . ALA 35 35 16634 1 . LYS 36 36 16634 1 . ASP 37 37 16634 1 . GLY 38 38 16634 1 . THR 39 39 16634 1 . LEU 40 40 16634 1 . HIS 41 41 16634 1 . ALA 42 42 16634 1 . ARG 43 43 16634 1 . PRO 44 44 16634 1 . VAL 45 45 16634 1 . VAL 46 46 16634 1 . SER 47 47 16634 1 . TRP 48 48 16634 1 . PHE 49 49 16634 1 . ASP 50 50 16634 1 . GLN 51 51 16634 1 . GLY 52 52 16634 1 . THR 53 53 16634 1 . ARG 54 54 16634 1 . ASP 55 55 16634 1 . VAL 56 56 16634 1 . ILE 57 57 16634 1 . GLY 58 58 16634 1 . LEU 59 59 16634 1 . ARG 60 60 16634 1 . ILE 61 61 16634 1 . ALA 62 62 16634 1 . GLY 63 63 16634 1 . GLY 64 64 16634 1 . ALA 65 65 16634 1 . ILE 66 66 16634 1 . VAL 67 67 16634 1 . TRP 68 68 16634 1 . ALA 69 69 16634 1 . THR 70 70 16634 1 . PRO 71 71 16634 1 . ASP 72 72 16634 1 . HIS 73 73 16634 1 . LYS 74 74 16634 1 . VAL 75 75 16634 1 . LEU 76 76 16634 1 . THR 77 77 16634 1 . GLU 78 78 16634 1 . TYR 79 79 16634 1 . GLY 80 80 16634 1 . TRP 81 81 16634 1 . ARG 82 82 16634 1 . ALA 83 83 16634 1 . ALA 84 84 16634 1 . GLY 85 85 16634 1 . GLU 86 86 16634 1 . LEU 87 87 16634 1 . ARG 88 88 16634 1 . LYS 89 89 16634 1 . GLY 90 90 16634 1 . ASP 91 91 16634 1 . ARG 92 92 16634 1 . VAL 93 93 16634 1 . ALA 94 94 16634 1 . VAL 95 95 16634 1 . ARG 96 96 16634 1 . ASP 97 97 16634 1 . VAL 98 98 16634 1 . GLU 99 99 16634 1 . THR 100 100 16634 1 . GLY 101 101 16634 1 . GLU 102 102 16634 1 . LEU 103 103 16634 1 . ARG 104 104 16634 1 . TYR 105 105 16634 1 . SER 106 106 16634 1 . VAL 107 107 16634 1 . ILE 108 108 16634 1 . ARG 109 109 16634 1 . GLU 110 110 16634 1 . VAL 111 111 16634 1 . LEU 112 112 16634 1 . PRO 113 113 16634 1 . THR 114 114 16634 1 . ARG 115 115 16634 1 . ARG 116 116 16634 1 . ALA 117 117 16634 1 . ARG 118 118 16634 1 . THR 119 119 16634 1 . PHE 120 120 16634 1 . GLY 121 121 16634 1 . LEU 122 122 16634 1 . GLU 123 123 16634 1 . VAL 124 124 16634 1 . GLU 125 125 16634 1 . GLU 126 126 16634 1 . LEU 127 127 16634 1 . HIS 128 128 16634 1 . THR 129 129 16634 1 . LEU 130 130 16634 1 . VAL 131 131 16634 1 . ALA 132 132 16634 1 . GLU 133 133 16634 1 . GLY 134 134 16634 1 . VAL 135 135 16634 1 . VAL 136 136 16634 1 . VAL 137 137 16634 1 . HIS 138 138 16634 1 . ASN 139 139 16634 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 16634 _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 $Mtu_RecA_intein . 1773 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis . . . . . . . . . . . . . . . . . . . . . 16634 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 16634 _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 $Mtu_RecA_intein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pXI . . . . . . 16634 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16634 _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 'Mtu RecA intein' '[U-99% 13C; U-99% 15N]' . . 1 $Mtu_RecA_intein . . . 0.15 0.3 mM . . . . 16634 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16634 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16634 1 4 NaH2PO4/Na2HPO4 'natural abundance' . . . . . . 50 . . mM . . . . 16634 1 5 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 16634 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 16634 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 16634 1 pH 7.0 . pH 16634 1 pressure 1 . atm 16634 1 temperature 298 . K 16634 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16634 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16634 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16634 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16634 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16634 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16634 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 16634 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16634 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16634 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16634 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16634 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16634 4 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 16634 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 16634 _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 Bruker DRX . 800 . . . 16634 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 16634 _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 . . . . . . . . . . . . . . . . 16634 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16634 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 16634 _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 . . . . . . . . . 16634 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16634 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 16634 _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' . . . 16634 1 2 '3D HNCACB' . . . 16634 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LEU H H 1 8.99 0.02 1 1 . . . . 2 LEU H . 16634 1 2 . 1 1 2 2 LEU N N 15 122.93 0.20 1 1 . . . . 2 LEU N . 16634 1 3 . 1 1 3 3 ALA H H 1 8.20 0.02 1 1 . . . . 3 ALA H . 16634 1 4 . 1 1 3 3 ALA N N 15 120.95 0.20 1 1 . . . . 3 ALA N . 16634 1 5 . 1 1 4 4 GLU H H 1 8.77 0.02 1 1 . . . . 4 GLU H . 16634 1 6 . 1 1 4 4 GLU N N 15 121.27 0.20 1 1 . . . . 4 GLU N . 16634 1 7 . 1 1 5 5 GLY H H 1 11.31 0.02 1 1 . . . . 5 GLY H . 16634 1 8 . 1 1 5 5 GLY N N 15 120.12 0.20 1 1 . . . . 5 GLY N . 16634 1 9 . 1 1 6 6 THR H H 1 7.89 0.02 1 1 . . . . 6 THR H . 16634 1 10 . 1 1 6 6 THR N N 15 116.93 0.20 1 1 . . . . 6 THR N . 16634 1 11 . 1 1 7 7 ARG H H 1 9.63 0.02 1 1 . . . . 7 ARG H . 16634 1 12 . 1 1 7 7 ARG N N 15 130.46 0.20 1 1 . . . . 7 ARG N . 16634 1 13 . 1 1 8 8 ILE H H 1 9.55 0.02 1 1 . . . . 8 ILE H . 16634 1 14 . 1 1 8 8 ILE N N 15 123.15 0.20 1 1 . . . . 8 ILE N . 16634 1 15 . 1 1 9 9 PHE H H 1 8.26 0.02 1 1 . . . . 9 PHE H . 16634 1 16 . 1 1 9 9 PHE N N 15 129.25 0.20 1 1 . . . . 9 PHE N . 16634 1 17 . 1 1 10 10 ASP H H 1 8.31 0.02 1 1 . . . . 10 ASP H . 16634 1 18 . 1 1 10 10 ASP N N 15 128.20 0.20 1 1 . . . . 10 ASP N . 16634 1 19 . 1 1 12 12 VAL H H 1 8.98 0.02 1 1 . . . . 12 VAL H . 16634 1 20 . 1 1 12 12 VAL N N 15 124.20 0.20 1 1 . . . . 12 VAL N . 16634 1 21 . 1 1 13 13 THR H H 1 7.16 0.02 1 1 . . . . 13 THR H . 16634 1 22 . 1 1 13 13 THR N N 15 107.23 0.20 1 1 . . . . 13 THR N . 16634 1 23 . 1 1 14 14 GLY H H 1 8.40 0.02 1 1 . . . . 14 GLY H . 16634 1 24 . 1 1 14 14 GLY N N 15 113.00 0.20 1 1 . . . . 14 GLY N . 16634 1 25 . 1 1 15 15 THR H H 1 7.67 0.02 1 1 . . . . 15 THR H . 16634 1 26 . 1 1 15 15 THR N N 15 117.23 0.20 1 1 . . . . 15 THR N . 16634 1 27 . 1 1 16 16 THR H H 1 8.52 0.02 1 1 . . . . 16 THR H . 16634 1 28 . 1 1 16 16 THR N N 15 120.43 0.20 1 1 . . . . 16 THR N . 16634 1 29 . 1 1 17 17 HIS H H 1 9.03 0.02 1 1 . . . . 17 HIS H . 16634 1 30 . 1 1 17 17 HIS N N 15 126.87 0.20 1 1 . . . . 17 HIS N . 16634 1 31 . 1 1 18 18 ARG H H 1 9.39 0.02 1 1 . . . . 18 ARG H . 16634 1 32 . 1 1 18 18 ARG N N 15 120.88 0.20 1 1 . . . . 18 ARG N . 16634 1 33 . 1 1 19 19 ILE H H 1 9.08 0.02 1 1 . . . . 19 ILE H . 16634 1 34 . 1 1 19 19 ILE N N 15 125.49 0.20 1 1 . . . . 19 ILE N . 16634 1 35 . 1 1 20 20 GLU H H 1 10.85 0.02 1 1 . . . . 20 GLU H . 16634 1 36 . 1 1 20 20 GLU N N 15 123.73 0.20 1 1 . . . . 20 GLU N . 16634 1 37 . 1 1 21 21 ASP H H 1 7.31 0.02 1 1 . . . . 21 ASP H . 16634 1 38 . 1 1 21 21 ASP N N 15 124.53 0.20 1 1 . . . . 21 ASP N . 16634 1 39 . 1 1 22 22 VAL H H 1 7.47 0.02 1 1 . . . . 22 VAL H . 16634 1 40 . 1 1 22 22 VAL N N 15 122.03 0.20 1 1 . . . . 22 VAL N . 16634 1 41 . 1 1 23 23 VAL H H 1 8.35 0.02 1 1 . . . . 23 VAL H . 16634 1 42 . 1 1 23 23 VAL N N 15 116.68 0.20 1 1 . . . . 23 VAL N . 16634 1 43 . 1 1 24 24 GLY H H 1 8.33 0.02 1 1 . . . . 24 GLY H . 16634 1 44 . 1 1 24 24 GLY N N 15 108.24 0.20 1 1 . . . . 24 GLY N . 16634 1 45 . 1 1 25 25 GLY H H 1 7.36 0.02 1 1 . . . . 25 GLY H . 16634 1 46 . 1 1 25 25 GLY N N 15 103.80 0.20 1 1 . . . . 25 GLY N . 16634 1 47 . 1 1 26 26 ARG H H 1 7.28 0.02 1 1 . . . . 26 ARG H . 16634 1 48 . 1 1 26 26 ARG N N 15 122.15 0.20 1 1 . . . . 26 ARG N . 16634 1 49 . 1 1 27 27 LYS H H 1 8.05 0.02 1 1 . . . . 27 LYS H . 16634 1 50 . 1 1 27 27 LYS N N 15 115.88 0.20 1 1 . . . . 27 LYS N . 16634 1 51 . 1 1 29 29 ILE H H 1 7.54 0.02 1 1 . . . . 29 ILE H . 16634 1 52 . 1 1 29 29 ILE N N 15 116.71 0.20 1 1 . . . . 29 ILE N . 16634 1 53 . 1 1 30 30 HIS H H 1 8.28 0.02 1 1 . . . . 30 HIS H . 16634 1 54 . 1 1 30 30 HIS N N 15 118.39 0.20 1 1 . . . . 30 HIS N . 16634 1 55 . 1 1 31 31 VAL H H 1 8.61 0.02 1 1 . . . . 31 VAL H . 16634 1 56 . 1 1 31 31 VAL N N 15 107.33 0.20 1 1 . . . . 31 VAL N . 16634 1 57 . 1 1 32 32 VAL H H 1 8.88 0.02 1 1 . . . . 32 VAL H . 16634 1 58 . 1 1 32 32 VAL N N 15 120.02 0.20 1 1 . . . . 32 VAL N . 16634 1 59 . 1 1 33 33 ALA H H 1 9.30 0.02 1 1 . . . . 33 ALA H . 16634 1 60 . 1 1 33 33 ALA N N 15 129.10 0.20 1 1 . . . . 33 ALA N . 16634 1 61 . 1 1 34 34 ALA H H 1 8.12 0.02 1 1 . . . . 34 ALA H . 16634 1 62 . 1 1 34 34 ALA N N 15 121.30 0.20 1 1 . . . . 34 ALA N . 16634 1 63 . 1 1 35 35 ALA H H 1 9.11 0.02 1 1 . . . . 35 ALA H . 16634 1 64 . 1 1 35 35 ALA N N 15 125.98 0.20 1 1 . . . . 35 ALA N . 16634 1 65 . 1 1 36 36 LYS H H 1 9.00 0.02 1 1 . . . . 36 LYS H . 16634 1 66 . 1 1 36 36 LYS N N 15 121.19 0.20 1 1 . . . . 36 LYS N . 16634 1 67 . 1 1 37 37 ASP H H 1 7.78 0.02 1 1 . . . . 37 ASP H . 16634 1 68 . 1 1 37 37 ASP N N 15 115.85 0.20 1 1 . . . . 37 ASP N . 16634 1 69 . 1 1 38 38 GLY H H 1 8.16 0.02 1 1 . . . . 38 GLY H . 16634 1 70 . 1 1 38 38 GLY N N 15 107.75 0.20 1 1 . . . . 38 GLY N . 16634 1 71 . 1 1 39 39 THR H H 1 7.70 0.02 1 1 . . . . 39 THR H . 16634 1 72 . 1 1 39 39 THR N N 15 110.45 0.20 1 1 . . . . 39 THR N . 16634 1 73 . 1 1 40 40 LEU H H 1 8.26 0.02 1 1 . . . . 40 LEU H . 16634 1 74 . 1 1 40 40 LEU N N 15 120.88 0.20 1 1 . . . . 40 LEU N . 16634 1 75 . 1 1 41 41 HIS H H 1 9.26 0.02 1 1 . . . . 41 HIS H . 16634 1 76 . 1 1 41 41 HIS N N 15 120.29 0.20 1 1 . . . . 41 HIS N . 16634 1 77 . 1 1 42 42 ALA H H 1 9.19 0.02 1 1 . . . . 42 ALA H . 16634 1 78 . 1 1 42 42 ALA N N 15 125.37 0.20 1 1 . . . . 42 ALA N . 16634 1 79 . 1 1 43 43 ARG H H 1 9.02 0.02 1 1 . . . . 43 ARG H . 16634 1 80 . 1 1 43 43 ARG N N 15 124.69 0.20 1 1 . . . . 43 ARG N . 16634 1 81 . 1 1 45 45 VAL H H 1 7.86 0.02 1 1 . . . . 45 VAL H . 16634 1 82 . 1 1 45 45 VAL N N 15 119.25 0.20 1 1 . . . . 45 VAL N . 16634 1 83 . 1 1 46 46 VAL H H 1 8.24 0.02 1 1 . . . . 46 VAL H . 16634 1 84 . 1 1 46 46 VAL N N 15 114.74 0.20 1 1 . . . . 46 VAL N . 16634 1 85 . 1 1 47 47 SER H H 1 6.48 0.02 1 1 . . . . 47 SER H . 16634 1 86 . 1 1 47 47 SER N N 15 113.42 0.20 1 1 . . . . 47 SER N . 16634 1 87 . 1 1 48 48 TRP H H 1 7.65 0.02 1 1 . . . . 48 TRP H . 16634 1 88 . 1 1 48 48 TRP N N 15 120.81 0.20 1 1 . . . . 48 TRP N . 16634 1 89 . 1 1 49 49 PHE H H 1 8.90 0.02 1 1 . . . . 49 PHE H . 16634 1 90 . 1 1 49 49 PHE N N 15 120.48 0.20 1 1 . . . . 49 PHE N . 16634 1 91 . 1 1 50 50 ASP H H 1 9.10 0.02 1 1 . . . . 50 ASP H . 16634 1 92 . 1 1 50 50 ASP N N 15 127.61 0.20 1 1 . . . . 50 ASP N . 16634 1 93 . 1 1 51 51 GLN H H 1 8.01 0.02 1 1 . . . . 51 GLN H . 16634 1 94 . 1 1 51 51 GLN N N 15 123.41 0.20 1 1 . . . . 51 GLN N . 16634 1 95 . 1 1 52 52 GLY H H 1 8.06 0.02 1 1 . . . . 52 GLY H . 16634 1 96 . 1 1 52 52 GLY N N 15 108.53 0.20 1 1 . . . . 52 GLY N . 16634 1 97 . 1 1 53 53 THR H H 1 8.65 0.02 1 1 . . . . 53 THR H . 16634 1 98 . 1 1 53 53 THR N N 15 119.30 0.20 1 1 . . . . 53 THR N . 16634 1 99 . 1 1 54 54 ARG H H 1 8.87 0.02 1 1 . . . . 54 ARG H . 16634 1 100 . 1 1 54 54 ARG N N 15 126.12 0.20 1 1 . . . . 54 ARG N . 16634 1 101 . 1 1 55 55 ASP H H 1 8.03 0.02 1 1 . . . . 55 ASP H . 16634 1 102 . 1 1 55 55 ASP N N 15 119.74 0.20 1 1 . . . . 55 ASP N . 16634 1 103 . 1 1 56 56 VAL H H 1 9.49 0.02 1 1 . . . . 56 VAL H . 16634 1 104 . 1 1 56 56 VAL N N 15 114.61 0.20 1 1 . . . . 56 VAL N . 16634 1 105 . 1 1 57 57 ILE H H 1 8.98 0.02 1 1 . . . . 57 ILE H . 16634 1 106 . 1 1 57 57 ILE N N 15 114.80 0.20 1 1 . . . . 57 ILE N . 16634 1 107 . 1 1 58 58 GLY H H 1 6.71 0.02 1 1 . . . . 58 GLY H . 16634 1 108 . 1 1 58 58 GLY N N 15 107.67 0.20 1 1 . . . . 58 GLY N . 16634 1 109 . 1 1 59 59 LEU H H 1 8.72 0.02 1 1 . . . . 59 LEU H . 16634 1 110 . 1 1 59 59 LEU N N 15 123.52 0.20 1 1 . . . . 59 LEU N . 16634 1 111 . 1 1 60 60 ARG H H 1 8.62 0.02 1 1 . . . . 60 ARG H . 16634 1 112 . 1 1 60 60 ARG N N 15 123.88 0.20 1 1 . . . . 60 ARG N . 16634 1 113 . 1 1 61 61 ILE H H 1 9.13 0.02 1 1 . . . . 61 ILE H . 16634 1 114 . 1 1 61 61 ILE N N 15 128.53 0.20 1 1 . . . . 61 ILE N . 16634 1 115 . 1 1 62 62 ALA H H 1 8.62 0.02 1 1 . . . . 62 ALA H . 16634 1 116 . 1 1 62 62 ALA N N 15 128.60 0.20 1 1 . . . . 62 ALA N . 16634 1 117 . 1 1 64 64 GLY H H 1 8.21 0.02 1 1 . . . . 64 GLY H . 16634 1 118 . 1 1 64 64 GLY N N 15 107.92 0.20 1 1 . . . . 64 GLY N . 16634 1 119 . 1 1 65 65 ALA H H 1 7.98 0.02 1 1 . . . . 65 ALA H . 16634 1 120 . 1 1 65 65 ALA N N 15 125.50 0.20 1 1 . . . . 65 ALA N . 16634 1 121 . 1 1 66 66 ILE H H 1 8.09 0.02 1 1 . . . . 66 ILE H . 16634 1 122 . 1 1 66 66 ILE N N 15 118.66 0.20 1 1 . . . . 66 ILE N . 16634 1 123 . 1 1 67 67 VAL H H 1 8.14 0.02 1 1 . . . . 67 VAL H . 16634 1 124 . 1 1 67 67 VAL N N 15 125.29 0.20 1 1 . . . . 67 VAL N . 16634 1 125 . 1 1 68 68 TRP H H 1 9.72 0.02 1 1 . . . . 68 TRP H . 16634 1 126 . 1 1 68 68 TRP N N 15 129.00 0.20 1 1 . . . . 68 TRP N . 16634 1 127 . 1 1 69 69 ALA H H 1 8.92 0.02 1 1 . . . . 69 ALA H . 16634 1 128 . 1 1 69 69 ALA N N 15 124.45 0.20 1 1 . . . . 69 ALA N . 16634 1 129 . 1 1 70 70 THR H H 1 8.74 0.02 1 1 . . . . 70 THR H . 16634 1 130 . 1 1 70 70 THR N N 15 112.26 0.20 1 1 . . . . 70 THR N . 16634 1 131 . 1 1 72 72 ASP H H 1 8.74 0.02 1 1 . . . . 72 ASP H . 16634 1 132 . 1 1 72 72 ASP N N 15 112.26 0.20 1 1 . . . . 72 ASP N . 16634 1 133 . 1 1 73 73 HIS H H 1 8.34 0.02 1 1 . . . . 73 HIS H . 16634 1 134 . 1 1 73 73 HIS N N 15 125.14 0.20 1 1 . . . . 73 HIS N . 16634 1 135 . 1 1 74 74 LYS H H 1 8.42 0.02 1 1 . . . . 74 LYS H . 16634 1 136 . 1 1 74 74 LYS N N 15 127.66 0.20 1 1 . . . . 74 LYS N . 16634 1 137 . 1 1 75 75 VAL H H 1 9.46 0.02 1 1 . . . . 75 VAL H . 16634 1 138 . 1 1 75 75 VAL N N 15 125.63 0.20 1 1 . . . . 75 VAL N . 16634 1 139 . 1 1 76 76 LEU H H 1 8.20 0.02 1 1 . . . . 76 LEU H . 16634 1 140 . 1 1 76 76 LEU N N 15 129.93 0.20 1 1 . . . . 76 LEU N . 16634 1 141 . 1 1 77 77 THR H H 1 7.40 0.02 1 1 . . . . 77 THR H . 16634 1 142 . 1 1 77 77 THR N N 15 116.34 0.20 1 1 . . . . 77 THR N . 16634 1 143 . 1 1 78 78 GLU H H 1 8.18 0.02 1 1 . . . . 78 GLU H . 16634 1 144 . 1 1 78 78 GLU N N 15 120.13 0.20 1 1 . . . . 78 GLU N . 16634 1 145 . 1 1 79 79 TYR H H 1 7.73 0.02 1 1 . . . . 79 TYR H . 16634 1 146 . 1 1 79 79 TYR N N 15 117.29 0.20 1 1 . . . . 79 TYR N . 16634 1 147 . 1 1 80 80 GLY H H 1 7.36 0.02 1 1 . . . . 80 GLY H . 16634 1 148 . 1 1 80 80 GLY N N 15 106.92 0.20 1 1 . . . . 80 GLY N . 16634 1 149 . 1 1 81 81 TRP H H 1 9.13 0.02 1 1 . . . . 81 TRP H . 16634 1 150 . 1 1 81 81 TRP N N 15 125.82 0.20 1 1 . . . . 81 TRP N . 16634 1 151 . 1 1 82 82 ARG H H 1 9.41 0.02 1 1 . . . . 82 ARG H . 16634 1 152 . 1 1 82 82 ARG N N 15 124.63 0.20 1 1 . . . . 82 ARG N . 16634 1 153 . 1 1 83 83 ALA H H 1 8.84 0.02 1 1 . . . . 83 ALA H . 16634 1 154 . 1 1 83 83 ALA N N 15 126.02 0.20 1 1 . . . . 83 ALA N . 16634 1 155 . 1 1 84 84 ALA H H 1 9.34 0.02 1 1 . . . . 84 ALA H . 16634 1 156 . 1 1 84 84 ALA N N 15 125.84 0.20 1 1 . . . . 84 ALA N . 16634 1 157 . 1 1 85 85 GLY H H 1 9.75 0.02 1 1 . . . . 85 GLY H . 16634 1 158 . 1 1 85 85 GLY N N 15 102.34 0.20 1 1 . . . . 85 GLY N . 16634 1 159 . 1 1 86 86 GLU H H 1 8.15 0.02 1 1 . . . . 86 GLU H . 16634 1 160 . 1 1 86 86 GLU N N 15 117.62 0.20 1 1 . . . . 86 GLU N . 16634 1 161 . 1 1 87 87 LEU H H 1 7.21 0.02 1 1 . . . . 87 LEU H . 16634 1 162 . 1 1 87 87 LEU N N 15 119.83 0.20 1 1 . . . . 87 LEU N . 16634 1 163 . 1 1 88 88 ARG H H 1 9.11 0.02 1 1 . . . . 88 ARG H . 16634 1 164 . 1 1 88 88 ARG N N 15 120.80 0.20 1 1 . . . . 88 ARG N . 16634 1 165 . 1 1 89 89 LYS H H 1 8.45 0.02 1 1 . . . . 89 LYS H . 16634 1 166 . 1 1 89 89 LYS N N 15 119.88 0.20 1 1 . . . . 89 LYS N . 16634 1 167 . 1 1 90 90 GLY H H 1 8.86 0.02 1 1 . . . . 90 GLY H . 16634 1 168 . 1 1 90 90 GLY N N 15 115.05 0.20 1 1 . . . . 90 GLY N . 16634 1 169 . 1 1 91 91 ASP H H 1 8.18 0.02 1 1 . . . . 91 ASP H . 16634 1 170 . 1 1 91 91 ASP N N 15 121.76 0.20 1 1 . . . . 91 ASP N . 16634 1 171 . 1 1 92 92 ARG H H 1 8.82 0.02 1 1 . . . . 92 ARG H . 16634 1 172 . 1 1 92 92 ARG N N 15 118.10 0.20 1 1 . . . . 92 ARG N . 16634 1 173 . 1 1 93 93 VAL H H 1 8.86 0.02 1 1 . . . . 93 VAL H . 16634 1 174 . 1 1 93 93 VAL N N 15 115.39 0.20 1 1 . . . . 93 VAL N . 16634 1 175 . 1 1 94 94 ALA H H 1 8.54 0.02 1 1 . . . . 94 ALA H . 16634 1 176 . 1 1 94 94 ALA N N 15 126.20 0.20 1 1 . . . . 94 ALA N . 16634 1 177 . 1 1 95 95 VAL H H 1 8.87 0.02 1 1 . . . . 95 VAL H . 16634 1 178 . 1 1 95 95 VAL N N 15 115.63 0.20 1 1 . . . . 95 VAL N . 16634 1 179 . 1 1 96 96 ARG H H 1 8.15 0.02 1 1 . . . . 96 ARG H . 16634 1 180 . 1 1 96 96 ARG N N 15 119.79 0.20 1 1 . . . . 96 ARG N . 16634 1 181 . 1 1 97 97 ASP H H 1 8.89 0.02 1 1 . . . . 97 ASP H . 16634 1 182 . 1 1 97 97 ASP N N 15 131.32 0.20 1 1 . . . . 97 ASP N . 16634 1 183 . 1 1 98 98 VAL H H 1 8.46 0.02 1 1 . . . . 98 VAL H . 16634 1 184 . 1 1 98 98 VAL N N 15 126.17 0.20 1 1 . . . . 98 VAL N . 16634 1 185 . 1 1 99 99 GLU H H 1 8.22 0.02 1 1 . . . . 99 GLU H . 16634 1 186 . 1 1 99 99 GLU N N 15 118.98 0.20 1 1 . . . . 99 GLU N . 16634 1 187 . 1 1 100 100 THR H H 1 8.05 0.02 1 1 . . . . 100 THR H . 16634 1 188 . 1 1 100 100 THR N N 15 106.43 0.20 1 1 . . . . 100 THR N . 16634 1 189 . 1 1 101 101 GLY H H 1 8.20 0.02 1 1 . . . . 101 GLY H . 16634 1 190 . 1 1 101 101 GLY N N 15 111.27 0.20 1 1 . . . . 101 GLY N . 16634 1 191 . 1 1 102 102 GLU H H 1 7.54 0.02 1 1 . . . . 102 GLU H . 16634 1 192 . 1 1 102 102 GLU N N 15 118.54 0.20 1 1 . . . . 102 GLU N . 16634 1 193 . 1 1 103 103 LEU H H 1 8.39 0.02 1 1 . . . . 103 LEU H . 16634 1 194 . 1 1 103 103 LEU N N 15 121.66 0.20 1 1 . . . . 103 LEU N . 16634 1 195 . 1 1 104 104 ARG H H 1 9.09 0.02 1 1 . . . . 104 ARG H . 16634 1 196 . 1 1 104 104 ARG N N 15 126.87 0.20 1 1 . . . . 104 ARG N . 16634 1 197 . 1 1 105 105 TYR H H 1 8.35 0.02 1 1 . . . . 105 TYR H . 16634 1 198 . 1 1 105 105 TYR N N 15 116.45 0.20 1 1 . . . . 105 TYR N . 16634 1 199 . 1 1 106 106 SER H H 1 9.28 0.02 1 1 . . . . 106 SER H . 16634 1 200 . 1 1 106 106 SER N N 15 118.45 0.20 1 1 . . . . 106 SER N . 16634 1 201 . 1 1 107 107 VAL H H 1 8.35 0.02 1 1 . . . . 107 VAL H . 16634 1 202 . 1 1 107 107 VAL N N 15 122.19 0.20 1 1 . . . . 107 VAL N . 16634 1 203 . 1 1 108 108 ILE H H 1 8.76 0.02 1 1 . . . . 108 ILE H . 16634 1 204 . 1 1 108 108 ILE N N 15 123.42 0.20 1 1 . . . . 108 ILE N . 16634 1 205 . 1 1 109 109 ARG H H 1 9.53 0.02 1 1 . . . . 109 ARG H . 16634 1 206 . 1 1 109 109 ARG N N 15 130.35 0.20 1 1 . . . . 109 ARG N . 16634 1 207 . 1 1 110 110 GLU H H 1 7.66 0.02 1 1 . . . . 110 GLU H . 16634 1 208 . 1 1 110 110 GLU N N 15 117.05 0.20 1 1 . . . . 110 GLU N . 16634 1 209 . 1 1 111 111 VAL H H 1 8.72 0.02 1 1 . . . . 111 VAL H . 16634 1 210 . 1 1 111 111 VAL N N 15 125.74 0.20 1 1 . . . . 111 VAL N . 16634 1 211 . 1 1 112 112 LEU H H 1 9.77 0.02 1 1 . . . . 112 LEU H . 16634 1 212 . 1 1 112 112 LEU N N 15 132.54 0.20 1 1 . . . . 112 LEU N . 16634 1 213 . 1 1 114 114 THR H H 1 7.75 0.02 1 1 . . . . 114 THR H . 16634 1 214 . 1 1 114 114 THR N N 15 112.94 0.20 1 1 . . . . 114 THR N . 16634 1 215 . 1 1 115 115 ARG H H 1 9.16 0.02 1 1 . . . . 115 ARG H . 16634 1 216 . 1 1 115 115 ARG N N 15 123.40 0.20 1 1 . . . . 115 ARG N . 16634 1 217 . 1 1 116 116 ARG H H 1 8.40 0.02 1 1 . . . . 116 ARG H . 16634 1 218 . 1 1 116 116 ARG N N 15 119.22 0.20 1 1 . . . . 116 ARG N . 16634 1 219 . 1 1 117 117 ALA H H 1 8.75 0.02 1 1 . . . . 117 ALA H . 16634 1 220 . 1 1 117 117 ALA N N 15 125.06 0.20 1 1 . . . . 117 ALA N . 16634 1 221 . 1 1 118 118 ARG H H 1 8.74 0.02 1 1 . . . . 118 ARG H . 16634 1 222 . 1 1 118 118 ARG N N 15 120.97 0.20 1 1 . . . . 118 ARG N . 16634 1 223 . 1 1 119 119 THR H H 1 7.76 0.02 1 1 . . . . 119 THR H . 16634 1 224 . 1 1 119 119 THR N N 15 111.55 0.20 1 1 . . . . 119 THR N . 16634 1 225 . 1 1 120 120 PHE H H 1 8.98 0.02 1 1 . . . . 120 PHE H . 16634 1 226 . 1 1 120 120 PHE N N 15 114.80 0.20 1 1 . . . . 120 PHE N . 16634 1 227 . 1 1 121 121 GLY H H 1 9.53 0.02 1 1 . . . . 121 GLY H . 16634 1 228 . 1 1 121 121 GLY N N 15 107.77 0.20 1 1 . . . . 121 GLY N . 16634 1 229 . 1 1 122 122 LEU H H 1 8.43 0.02 1 1 . . . . 122 LEU H . 16634 1 230 . 1 1 122 122 LEU N N 15 118.87 0.20 1 1 . . . . 122 LEU N . 16634 1 231 . 1 1 123 123 GLU H H 1 7.09 0.02 1 1 . . . . 123 GLU H . 16634 1 232 . 1 1 123 123 GLU N N 15 118.58 0.20 1 1 . . . . 123 GLU N . 16634 1 233 . 1 1 124 124 VAL H H 1 8.86 0.02 1 1 . . . . 124 VAL H . 16634 1 234 . 1 1 124 124 VAL N N 15 129.45 0.20 1 1 . . . . 124 VAL N . 16634 1 235 . 1 1 125 125 GLU H H 1 8.15 0.02 1 1 . . . . 125 GLU H . 16634 1 236 . 1 1 125 125 GLU N N 15 128.75 0.20 1 1 . . . . 125 GLU N . 16634 1 237 . 1 1 126 126 GLU H H 1 8.54 0.02 1 1 . . . . 126 GLU H . 16634 1 238 . 1 1 126 126 GLU N N 15 121.11 0.20 1 1 . . . . 126 GLU N . 16634 1 239 . 1 1 127 127 LEU H H 1 9.42 0.02 1 1 . . . . 127 LEU H . 16634 1 240 . 1 1 127 127 LEU N N 15 120.83 0.20 1 1 . . . . 127 LEU N . 16634 1 241 . 1 1 128 128 HIS H H 1 7.10 0.02 1 1 . . . . 128 HIS H . 16634 1 242 . 1 1 128 128 HIS N N 15 107.70 0.20 1 1 . . . . 128 HIS N . 16634 1 243 . 1 1 129 129 THR H H 1 6.93 0.02 1 1 . . . . 129 THR H . 16634 1 244 . 1 1 129 129 THR N N 15 105.49 0.20 1 1 . . . . 129 THR N . 16634 1 245 . 1 1 130 130 LEU H H 1 9.13 0.02 1 1 . . . . 130 LEU H . 16634 1 246 . 1 1 130 130 LEU N N 15 111.69 0.20 1 1 . . . . 130 LEU N . 16634 1 247 . 1 1 131 131 VAL H H 1 7.58 0.02 1 1 . . . . 131 VAL H . 16634 1 248 . 1 1 131 131 VAL N N 15 119.63 0.20 1 1 . . . . 131 VAL N . 16634 1 249 . 1 1 132 132 ALA H H 1 9.73 0.02 1 1 . . . . 132 ALA H . 16634 1 250 . 1 1 132 132 ALA N N 15 135.06 0.20 1 1 . . . . 132 ALA N . 16634 1 251 . 1 1 133 133 GLU H H 1 8.99 0.02 1 1 . . . . 133 GLU H . 16634 1 252 . 1 1 133 133 GLU N N 15 118.07 0.20 1 1 . . . . 133 GLU N . 16634 1 253 . 1 1 134 134 GLY H H 1 7.23 0.02 1 1 . . . . 134 GLY H . 16634 1 254 . 1 1 134 134 GLY N N 15 100.07 0.20 1 1 . . . . 134 GLY N . 16634 1 255 . 1 1 135 135 VAL H H 1 8.06 0.02 1 1 . . . . 135 VAL H . 16634 1 256 . 1 1 135 135 VAL N N 15 122.51 0.20 1 1 . . . . 135 VAL N . 16634 1 257 . 1 1 136 136 VAL H H 1 8.28 0.02 1 1 . . . . 136 VAL H . 16634 1 258 . 1 1 136 136 VAL N N 15 126.47 0.20 1 1 . . . . 136 VAL N . 16634 1 259 . 1 1 137 137 VAL H H 1 9.37 0.02 1 1 . . . . 137 VAL H . 16634 1 260 . 1 1 137 137 VAL N N 15 118.76 0.20 1 1 . . . . 137 VAL N . 16634 1 261 . 1 1 138 138 HIS H H 1 8.66 0.02 1 1 . . . . 138 HIS H . 16634 1 262 . 1 1 138 138 HIS N N 15 120.69 0.20 1 1 . . . . 138 HIS N . 16634 1 263 . 1 1 139 139 ASN H H 1 7.82 0.02 1 1 . . . . 139 ASN H . 16634 1 264 . 1 1 139 139 ASN N N 15 126.26 0.20 1 1 . . . . 139 ASN N . 16634 1 stop_ save_