data_2546 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2546 _Entry.Title ; Three-Dimensional Solution Structure of the E3-Binding Domain of the Dihydrolipoamide Succinyltransferase Core from the 2-Oxoglutarate Dehydrogenase Multienzyme Complex of Escherichia coli ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _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 Mark Robien . A. . 2546 2 G. Clore . Marius . 2546 3 James Omichinski . G. . 2546 4 Richard Perham . N. . 2546 5 Ettore Appella . . . 2546 6 Kazuyasu Sakaguchi . . . 2546 7 Angela Gronenborn . M. . 2546 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2546 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 343 2546 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 5 . . 2010-06-17 . revision BMRB 'Complete natural source information' 2546 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2546 3 . . 1996-04-13 . revision BMRB 'Link to the Protein Data Bank added' 2546 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2546 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2546 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2546 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Robien, Mark A., Clore, G. Marius, Omichinski, James G., Perham, Richard N., Appella, Ettore, Sakaguchi, Kazuyasu, Gronenborn, Angela M., "Three-Dimensional Solution Structure of the E3-Binding Domain of the Dihydrolipoamide Succinyltransferase Core from the 2-Oxoglutarate Dehydrogenase Multienzyme Complex of Escherichia coli," Biochemistry 31 (13), 3463-3471 (1992). ; _Citation.Title ; Three-Dimensional Solution Structure of the E3-Binding Domain of the Dihydrolipoamide Succinyltransferase Core from the 2-Oxoglutarate Dehydrogenase Multienzyme Complex of Escherichia coli ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 31 _Citation.Journal_issue 13 _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 3463 _Citation.Page_last 3471 _Citation.Year 1992 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Mark Robien . A. . 2546 1 2 G. Clore . Marius . 2546 1 3 James Omichinski . G. . 2546 1 4 Richard Perham . N. . 2546 1 5 Ettore Appella . . . 2546 1 6 Kazuyasu Sakaguchi . . . 2546 1 7 Angela Gronenborn . M. . 2546 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_dihydrolipoamide_succinyltransferase _Assembly.Sf_category assembly _Assembly.Sf_framecode system_dihydrolipoamide_succinyltransferase _Assembly.Entry_ID 2546 _Assembly.ID 1 _Assembly.Name 'dihydrolipoamide succinyltransferase' _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 . _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 'dihydrolipoamide succinyltransferase' 1 $dihydrolipoamide_succinyltransferase . . . . . . . . . 2546 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 . PDB 1BAL . . . . . . 2546 1 . PDB 1BBL . . . . . . 2546 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'dihydrolipoamide succinyltransferase' system 2546 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dihydrolipoamide_succinyltransferase _Entity.Sf_category entity _Entity.Sf_framecode dihydrolipoamide_succinyltransferase _Entity.Entry_ID 2546 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'dihydrolipoamide succinyltransferase' _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 ; YASLEEQNNDALSPAIRRLL AEHNLDASAIKGTGVGGRLT REDVEKHLAKA ; _Entity.Polymer_seq_one_letter_code ; YASLEEQNNDALSPAIRRLL AEHNLDASAIKGTGVGGRLT REDVEKHLAKA ; _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 51 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.3.1.6 _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 2547 . "dihydrolipoamide succinyltransferase" . . . . . 100.00 51 100.00 100.00 1.09e-26 . . . . 2546 1 2 no PDB 1BAL . "Three-Dimensional Solution Structure Of The E3-Binding Domain Of The Dihydrolipoamide Succinyltransferase Core From The 2-Oxogl" . . . . . 100.00 51 100.00 100.00 1.09e-26 . . . . 2546 1 3 no PDB 1BBL . "Three-Dimensional Solution Structure Of The E3-Binding Domain Of The Dihydrolipoamide Succinyltransferase Core From The 2-Oxogl" . . . . . 100.00 51 100.00 100.00 1.09e-26 . . . . 2546 1 4 no PDB 1W4H . "Peripheral-Subunit From Mesophilic, Thermophilic And Hyperthermophilic Bacteria Fold By Ultrafast, Apparently Two-State Transit" . . . . . 88.24 47 100.00 100.00 3.40e-22 . . . . 2546 1 5 no PDB 2BTG . "Peripheral-Subunit Binding Domains From Mesophilic, Thermophilic, And Hyperthermophilic Bacteria Fold By Ultrafast, Apparently " . . . . . 88.24 47 97.78 97.78 3.79e-21 . . . . 2546 1 6 no PDB 2BTH . "Peripheral-Subunit Binding Domains From Mesophilic, Thermophilic, And Hyperthermophilic Bacteria Fold By Ultrafast, Apparently " . . . . . 88.24 47 97.78 97.78 3.79e-21 . . . . 2546 1 7 no PDB 2CYU . "Nmr Structure Of A Downhill Folding Protein" . . . . . 76.47 40 100.00 100.00 1.77e-17 . . . . 2546 1 8 no PDB 2WXC . "The Folding Mechanism Of Bbl: Plasticity Of Transition- State Structure Observed Within An Ultrafast Folding Protein Family" . . . . . 88.24 47 97.78 97.78 3.79e-21 . . . . 2546 1 9 no DBJ BAA35393 . "dihydrolipoyltranssuccinase [Escherichia coli str. K12 substr. W3110]" . . . . . 98.04 405 100.00 100.00 9.23e-24 . . . . 2546 1 10 no DBJ BAB34175 . "2-oxoglutarate dehydrogenase dihydrolipoyltranssuccinase E2 component [Escherichia coli O157:H7 str. Sakai]" . . . . . 98.04 405 100.00 100.00 9.23e-24 . . . . 2546 1 11 no DBJ BAG76310 . "2-oxoglutarate dehydrogenase E2 component [Escherichia coli SE11]" . . . . . 98.04 405 100.00 100.00 9.23e-24 . . . . 2546 1 12 no DBJ BAI24112 . "dihydrolipoyltranssuccinase [Escherichia coli O26:H11 str. 11368]" . . . . . 98.04 405 100.00 100.00 9.23e-24 . . . . 2546 1 13 no DBJ BAI29577 . "dihydrolipoyltranssuccinase [Escherichia coli O103:H2 str. 12009]" . . . . . 98.04 405 100.00 100.00 9.42e-24 . . . . 2546 1 14 no EMBL CAA25284 . "unnamed protein product [Escherichia coli]" . . . . . 98.04 405 100.00 100.00 9.23e-24 . . . . 2546 1 15 no EMBL CAD05199 . "dihydrolipoamide succinyltransferase component (E2) [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 96.08 402 97.96 100.00 1.70e-22 . . . . 2546 1 16 no EMBL CAP75202 . "Dihydrolipoyllysine-residue succinyltransferase component [Escherichia coli LF82]" . . . . . 98.04 405 100.00 100.00 8.78e-24 . . . . 2546 1 17 no EMBL CAQ31192 . "sucB, subunit of dihydrolipoyltranssuccinylase and 2-oxoglutarate dehydrogenase complex [Escherichia coli BL21(DE3)]" . . . . . 98.04 405 100.00 100.00 9.23e-24 . . . . 2546 1 18 no EMBL CAQ89885 . "dihydrolipoyltranssuccinase [Escherichia fergusonii ATCC 35469]" . . . . . 98.04 405 100.00 100.00 8.96e-24 . . . . 2546 1 19 no GB AAA23898 . "dihydrolipoamide succinyltransferase [Escherichia coli K-12]" . . . . . 98.04 405 100.00 100.00 9.23e-24 . . . . 2546 1 20 no GB AAC73821 . "dihydrolipoyltranssuccinase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 98.04 405 100.00 100.00 9.23e-24 . . . . 2546 1 21 no GB AAG55051 . "2-oxoglutarate dehydrogenase (dihydrolipoyltranssuccinase E2 component) [Escherichia coli O157:H7 str. EDL933]" . . . . . 98.04 405 100.00 100.00 9.23e-24 . . . . 2546 1 22 no GB AAL19681 . "2-oxoglutarate dehydrogenase (dihydrolipoyltranssuccinase E2 component) [Salmonella enterica subsp. enterica serovar Typhimuriu" . . . . . 96.08 402 97.96 100.00 1.70e-22 . . . . 2546 1 23 no GB AAN42214 . "2-oxoglutarate dehydrogenase (dihydrolipoyltranssuccinase E2 component) [Shigella flexneri 2a str. 301]" . . . . . 98.04 405 100.00 100.00 8.96e-24 . . . . 2546 1 24 no PIR AE0591 . "dihydrolipoamide succinyltransferase component (E2) [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18" . . . . . 96.08 402 97.96 100.00 1.70e-22 . . . . 2546 1 25 no REF NP_308779 . "dihydrolipoamide succinyltransferase [Escherichia coli O157:H7 str. Sakai]" . . . . . 98.04 405 100.00 100.00 9.23e-24 . . . . 2546 1 26 no REF NP_415255 . "dihydrolipoyltranssuccinase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 98.04 405 100.00 100.00 9.23e-24 . . . . 2546 1 27 no REF NP_455293 . "dihydrolipoamide succinyltransferase component (E2) [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 96.08 402 97.96 100.00 1.70e-22 . . . . 2546 1 28 no REF NP_459722 . "2-oxoglutarate dehydrogenase dihydrolipoyltranssuccinase subunit E2 [Salmonella enterica subsp. enterica serovar Typhimurium st" . . . . . 96.08 402 97.96 100.00 1.70e-22 . . . . 2546 1 29 no REF NP_706507 . "dihydrolipoamide succinyltransferase [Shigella flexneri 2a str. 301]" . . . . . 98.04 405 100.00 100.00 8.96e-24 . . . . 2546 1 30 no SP P0AFG6 . "RecName: Full=Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex; AltName: Full=" . . . . . 98.04 405 100.00 100.00 9.23e-24 . . . . 2546 1 31 no SP P0AFG7 . "RecName: Full=Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex; AltName: Full=" . . . . . 98.04 405 100.00 100.00 9.23e-24 . . . . 2546 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'dihydrolipoamide succinyltransferase' common 2546 1 'E3-binding domain' variant 2546 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 . TYR . 2546 1 2 . ALA . 2546 1 3 . SER . 2546 1 4 . LEU . 2546 1 5 . GLU . 2546 1 6 . GLU . 2546 1 7 . GLN . 2546 1 8 . ASN . 2546 1 9 . ASN . 2546 1 10 . ASP . 2546 1 11 . ALA . 2546 1 12 . LEU . 2546 1 13 . SER . 2546 1 14 . PRO . 2546 1 15 . ALA . 2546 1 16 . ILE . 2546 1 17 . ARG . 2546 1 18 . ARG . 2546 1 19 . LEU . 2546 1 20 . LEU . 2546 1 21 . ALA . 2546 1 22 . GLU . 2546 1 23 . HIS . 2546 1 24 . ASN . 2546 1 25 . LEU . 2546 1 26 . ASP . 2546 1 27 . ALA . 2546 1 28 . SER . 2546 1 29 . ALA . 2546 1 30 . ILE . 2546 1 31 . LYS . 2546 1 32 . GLY . 2546 1 33 . THR . 2546 1 34 . GLY . 2546 1 35 . VAL . 2546 1 36 . GLY . 2546 1 37 . GLY . 2546 1 38 . ARG . 2546 1 39 . LEU . 2546 1 40 . THR . 2546 1 41 . ARG . 2546 1 42 . GLU . 2546 1 43 . ASP . 2546 1 44 . VAL . 2546 1 45 . GLU . 2546 1 46 . LYS . 2546 1 47 . HIS . 2546 1 48 . LEU . 2546 1 49 . ALA . 2546 1 50 . LYS . 2546 1 51 . ALA . 2546 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 . TYR 1 1 2546 1 . ALA 2 2 2546 1 . SER 3 3 2546 1 . LEU 4 4 2546 1 . GLU 5 5 2546 1 . GLU 6 6 2546 1 . GLN 7 7 2546 1 . ASN 8 8 2546 1 . ASN 9 9 2546 1 . ASP 10 10 2546 1 . ALA 11 11 2546 1 . LEU 12 12 2546 1 . SER 13 13 2546 1 . PRO 14 14 2546 1 . ALA 15 15 2546 1 . ILE 16 16 2546 1 . ARG 17 17 2546 1 . ARG 18 18 2546 1 . LEU 19 19 2546 1 . LEU 20 20 2546 1 . ALA 21 21 2546 1 . GLU 22 22 2546 1 . HIS 23 23 2546 1 . ASN 24 24 2546 1 . LEU 25 25 2546 1 . ASP 26 26 2546 1 . ALA 27 27 2546 1 . SER 28 28 2546 1 . ALA 29 29 2546 1 . ILE 30 30 2546 1 . LYS 31 31 2546 1 . GLY 32 32 2546 1 . THR 33 33 2546 1 . GLY 34 34 2546 1 . VAL 35 35 2546 1 . GLY 36 36 2546 1 . GLY 37 37 2546 1 . ARG 38 38 2546 1 . LEU 39 39 2546 1 . THR 40 40 2546 1 . ARG 41 41 2546 1 . GLU 42 42 2546 1 . ASP 43 43 2546 1 . VAL 44 44 2546 1 . GLU 45 45 2546 1 . LYS 46 46 2546 1 . HIS 47 47 2546 1 . LEU 48 48 2546 1 . ALA 49 49 2546 1 . LYS 50 50 2546 1 . ALA 51 51 2546 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 2546 _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 $dihydrolipoamide_succinyltransferase . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 2546 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 2546 _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 $dihydrolipoamide_succinyltransferase . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2546 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2546 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 2546 _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 5.3 . na 2546 1 temperature 298 . K 2546 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 2546 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 2546 _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 unknown unknown . 0 'spectrometer information not available' . . 2546 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 2546 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 2546 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 2546 _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 . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 2546 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 2546 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 2546 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 TYR HA H 1 4.2 . . 1 . . . . . . . . 2546 1 2 . 1 1 1 1 TYR HB2 H 1 3.07 . . 2 . . . . . . . . 2546 1 3 . 1 1 1 1 TYR HB3 H 1 3.16 . . 2 . . . . . . . . 2546 1 4 . 1 1 1 1 TYR HD1 H 1 7.11 . . 1 . . . . . . . . 2546 1 5 . 1 1 1 1 TYR HD2 H 1 7.11 . . 1 . . . . . . . . 2546 1 6 . 1 1 1 1 TYR HE1 H 1 6.82 . . 1 . . . . . . . . 2546 1 7 . 1 1 1 1 TYR HE2 H 1 6.82 . . 1 . . . . . . . . 2546 1 8 . 1 1 2 2 ALA H H 1 8.56 . . 1 . . . . . . . . 2546 1 9 . 1 1 2 2 ALA HA H 1 4.39 . . 1 . . . . . . . . 2546 1 10 . 1 1 2 2 ALA HB1 H 1 1.36 . . 1 . . . . . . . . 2546 1 11 . 1 1 2 2 ALA HB2 H 1 1.36 . . 1 . . . . . . . . 2546 1 12 . 1 1 2 2 ALA HB3 H 1 1.36 . . 1 . . . . . . . . 2546 1 13 . 1 1 3 3 SER H H 1 8.28 . . 1 . . . . . . . . 2546 1 14 . 1 1 3 3 SER HA H 1 4.45 . . 1 . . . . . . . . 2546 1 15 . 1 1 3 3 SER HB2 H 1 3.99 . . 2 . . . . . . . . 2546 1 16 . 1 1 3 3 SER HB3 H 1 3.89 . . 2 . . . . . . . . 2546 1 17 . 1 1 4 4 LEU H H 1 8.47 . . 1 . . . . . . . . 2546 1 18 . 1 1 4 4 LEU HA H 1 4.27 . . 1 . . . . . . . . 2546 1 19 . 1 1 4 4 LEU HB2 H 1 1.6 . . 2 . . . . . . . . 2546 1 20 . 1 1 4 4 LEU HB3 H 1 1.64 . . 2 . . . . . . . . 2546 1 21 . 1 1 4 4 LEU HG H 1 1.63 . . 1 . . . . . . . . 2546 1 22 . 1 1 4 4 LEU HD11 H 1 .87 . . 2 . . . . . . . . 2546 1 23 . 1 1 4 4 LEU HD12 H 1 .87 . . 2 . . . . . . . . 2546 1 24 . 1 1 4 4 LEU HD13 H 1 .87 . . 2 . . . . . . . . 2546 1 25 . 1 1 4 4 LEU HD21 H 1 .92 . . 2 . . . . . . . . 2546 1 26 . 1 1 4 4 LEU HD22 H 1 .92 . . 2 . . . . . . . . 2546 1 27 . 1 1 4 4 LEU HD23 H 1 .92 . . 2 . . . . . . . . 2546 1 28 . 1 1 5 5 GLU H H 1 8.37 . . 1 . . . . . . . . 2546 1 29 . 1 1 5 5 GLU HA H 1 4.19 . . 1 . . . . . . . . 2546 1 30 . 1 1 5 5 GLU HB2 H 1 2.03 . . 2 . . . . . . . . 2546 1 31 . 1 1 5 5 GLU HB3 H 1 1.96 . . 2 . . . . . . . . 2546 1 32 . 1 1 5 5 GLU HG2 H 1 2.29 . . 1 . . . . . . . . 2546 1 33 . 1 1 5 5 GLU HG3 H 1 2.29 . . 1 . . . . . . . . 2546 1 34 . 1 1 6 6 GLU H H 1 8.15 . . 1 . . . . . . . . 2546 1 35 . 1 1 6 6 GLU HA H 1 4.2 . . 1 . . . . . . . . 2546 1 36 . 1 1 6 6 GLU HB2 H 1 2 . . 2 . . . . . . . . 2546 1 37 . 1 1 6 6 GLU HB3 H 1 2.08 . . 2 . . . . . . . . 2546 1 38 . 1 1 6 6 GLU HG2 H 1 2.29 . . 1 . . . . . . . . 2546 1 39 . 1 1 6 6 GLU HG3 H 1 2.29 . . 1 . . . . . . . . 2546 1 40 . 1 1 7 7 GLN H H 1 8.21 . . 1 . . . . . . . . 2546 1 41 . 1 1 7 7 GLN HA H 1 4.14 . . 1 . . . . . . . . 2546 1 42 . 1 1 7 7 GLN HB2 H 1 1.96 . . 2 . . . . . . . . 2546 1 43 . 1 1 7 7 GLN HB3 H 1 2.09 . . 2 . . . . . . . . 2546 1 44 . 1 1 7 7 GLN HG2 H 1 2.32 . . 1 . . . . . . . . 2546 1 45 . 1 1 7 7 GLN HG3 H 1 2.32 . . 1 . . . . . . . . 2546 1 46 . 1 1 7 7 GLN HE21 H 1 7.44 . . 1 . . . . . . . . 2546 1 47 . 1 1 7 7 GLN HE22 H 1 6.82 . . 1 . . . . . . . . 2546 1 48 . 1 1 8 8 ASN H H 1 8.37 . . 1 . . . . . . . . 2546 1 49 . 1 1 8 8 ASN HA H 1 4.67 . . 1 . . . . . . . . 2546 1 50 . 1 1 8 8 ASN HB2 H 1 2.84 . . 2 . . . . . . . . 2546 1 51 . 1 1 8 8 ASN HB3 H 1 2.79 . . 2 . . . . . . . . 2546 1 52 . 1 1 8 8 ASN HD21 H 1 7.59 . . 1 . . . . . . . . 2546 1 53 . 1 1 8 8 ASN HD22 H 1 6.9 . . 1 . . . . . . . . 2546 1 54 . 1 1 9 9 ASN H H 1 8.34 . . 1 . . . . . . . . 2546 1 55 . 1 1 9 9 ASN HA H 1 4.68 . . 1 . . . . . . . . 2546 1 56 . 1 1 9 9 ASN HB2 H 1 2.84 . . 2 . . . . . . . . 2546 1 57 . 1 1 9 9 ASN HB3 H 1 2.78 . . 2 . . . . . . . . 2546 1 58 . 1 1 9 9 ASN HD21 H 1 7.59 . . 1 . . . . . . . . 2546 1 59 . 1 1 9 9 ASN HD22 H 1 6.9 . . 1 . . . . . . . . 2546 1 60 . 1 1 10 10 ASP H H 1 8.19 . . 1 . . . . . . . . 2546 1 61 . 1 1 10 10 ASP HA H 1 4.53 . . 1 . . . . . . . . 2546 1 62 . 1 1 10 10 ASP HB2 H 1 2.68 . . 2 . . . . . . . . 2546 1 63 . 1 1 10 10 ASP HB3 H 1 2.73 . . 2 . . . . . . . . 2546 1 64 . 1 1 11 11 ALA H H 1 8.04 . . 1 . . . . . . . . 2546 1 65 . 1 1 11 11 ALA HA H 1 4.24 . . 1 . . . . . . . . 2546 1 66 . 1 1 11 11 ALA HB1 H 1 1.39 . . 1 . . . . . . . . 2546 1 67 . 1 1 11 11 ALA HB2 H 1 1.39 . . 1 . . . . . . . . 2546 1 68 . 1 1 11 11 ALA HB3 H 1 1.39 . . 1 . . . . . . . . 2546 1 69 . 1 1 12 12 LEU H H 1 7.92 . . 1 . . . . . . . . 2546 1 70 . 1 1 12 12 LEU HA H 1 4.45 . . 1 . . . . . . . . 2546 1 71 . 1 1 12 12 LEU HB2 H 1 1.39 . . 1 . . . . . . . . 2546 1 72 . 1 1 12 12 LEU HB3 H 1 1.69 . . 1 . . . . . . . . 2546 1 73 . 1 1 12 12 LEU HG H 1 1.65 . . 1 . . . . . . . . 2546 1 74 . 1 1 12 12 LEU HD11 H 1 .87 . . 1 . . . . . . . . 2546 1 75 . 1 1 12 12 LEU HD12 H 1 .87 . . 1 . . . . . . . . 2546 1 76 . 1 1 12 12 LEU HD13 H 1 .87 . . 1 . . . . . . . . 2546 1 77 . 1 1 12 12 LEU HD21 H 1 .87 . . 1 . . . . . . . . 2546 1 78 . 1 1 12 12 LEU HD22 H 1 .87 . . 1 . . . . . . . . 2546 1 79 . 1 1 12 12 LEU HD23 H 1 .87 . . 1 . . . . . . . . 2546 1 80 . 1 1 13 13 SER H H 1 8.06 . . 1 . . . . . . . . 2546 1 81 . 1 1 13 13 SER HA H 1 4.71 . . 1 . . . . . . . . 2546 1 82 . 1 1 13 13 SER HB2 H 1 4.28 . . 2 . . . . . . . . 2546 1 83 . 1 1 13 13 SER HB3 H 1 4.01 . . 2 . . . . . . . . 2546 1 84 . 1 1 14 14 PRO HA H 1 4.29 . . 1 . . . . . . . . 2546 1 85 . 1 1 14 14 PRO HB2 H 1 2.42 . . 1 . . . . . . . . 2546 1 86 . 1 1 14 14 PRO HB3 H 1 2.07 . . 1 . . . . . . . . 2546 1 87 . 1 1 14 14 PRO HG2 H 1 2.21 . . 1 . . . . . . . . 2546 1 88 . 1 1 14 14 PRO HG3 H 1 2.21 . . 1 . . . . . . . . 2546 1 89 . 1 1 14 14 PRO HD2 H 1 3.91 . . 2 . . . . . . . . 2546 1 90 . 1 1 14 14 PRO HD3 H 1 3.99 . . 2 . . . . . . . . 2546 1 91 . 1 1 15 15 ALA H H 1 8.17 . . 1 . . . . . . . . 2546 1 92 . 1 1 15 15 ALA HA H 1 4.11 . . 1 . . . . . . . . 2546 1 93 . 1 1 15 15 ALA HB1 H 1 1.41 . . 1 . . . . . . . . 2546 1 94 . 1 1 15 15 ALA HB2 H 1 1.41 . . 1 . . . . . . . . 2546 1 95 . 1 1 15 15 ALA HB3 H 1 1.41 . . 1 . . . . . . . . 2546 1 96 . 1 1 16 16 ILE H H 1 7.6 . . 1 . . . . . . . . 2546 1 97 . 1 1 16 16 ILE HA H 1 3.79 . . 1 . . . . . . . . 2546 1 98 . 1 1 16 16 ILE HB H 1 2.04 . . 1 . . . . . . . . 2546 1 99 . 1 1 16 16 ILE HG12 H 1 1.61 . . 2 . . . . . . . . 2546 1 100 . 1 1 16 16 ILE HG13 H 1 1.15 . . 2 . . . . . . . . 2546 1 101 . 1 1 16 16 ILE HG21 H 1 .9 . . 1 . . . . . . . . 2546 1 102 . 1 1 16 16 ILE HG22 H 1 .9 . . 1 . . . . . . . . 2546 1 103 . 1 1 16 16 ILE HG23 H 1 .9 . . 1 . . . . . . . . 2546 1 104 . 1 1 16 16 ILE HD11 H 1 .8 . . 1 . . . . . . . . 2546 1 105 . 1 1 16 16 ILE HD12 H 1 .8 . . 1 . . . . . . . . 2546 1 106 . 1 1 16 16 ILE HD13 H 1 .8 . . 1 . . . . . . . . 2546 1 107 . 1 1 17 17 ARG H H 1 8.43 . . 1 . . . . . . . . 2546 1 108 . 1 1 17 17 ARG HA H 1 3.89 . . 1 . . . . . . . . 2546 1 109 . 1 1 17 17 ARG HB2 H 1 1.59 . . 1 . . . . . . . . 2546 1 110 . 1 1 17 17 ARG HB3 H 1 1.87 . . 1 . . . . . . . . 2546 1 111 . 1 1 17 17 ARG HG2 H 1 1.73 . . 1 . . . . . . . . 2546 1 112 . 1 1 17 17 ARG HG3 H 1 1.73 . . 1 . . . . . . . . 2546 1 113 . 1 1 17 17 ARG HD2 H 1 3.18 . . 2 . . . . . . . . 2546 1 114 . 1 1 17 17 ARG HD3 H 1 3.27 . . 2 . . . . . . . . 2546 1 115 . 1 1 17 17 ARG HE H 1 7.27 . . 1 . . . . . . . . 2546 1 116 . 1 1 18 18 ARG H H 1 8.04 . . 1 . . . . . . . . 2546 1 117 . 1 1 18 18 ARG HA H 1 4.14 . . 1 . . . . . . . . 2546 1 118 . 1 1 18 18 ARG HB2 H 1 1.75 . . 1 . . . . . . . . 2546 1 119 . 1 1 18 18 ARG HB3 H 1 1.91 . . 1 . . . . . . . . 2546 1 120 . 1 1 18 18 ARG HG2 H 1 1.6 . . 1 . . . . . . . . 2546 1 121 . 1 1 18 18 ARG HG3 H 1 1.6 . . 1 . . . . . . . . 2546 1 122 . 1 1 18 18 ARG HD2 H 1 3.21 . . 1 . . . . . . . . 2546 1 123 . 1 1 18 18 ARG HD3 H 1 3.21 . . 1 . . . . . . . . 2546 1 124 . 1 1 18 18 ARG HE H 1 7.27 . . 1 . . . . . . . . 2546 1 125 . 1 1 19 19 LEU H H 1 7.52 . . 1 . . . . . . . . 2546 1 126 . 1 1 19 19 LEU HA H 1 4.25 . . 1 . . . . . . . . 2546 1 127 . 1 1 19 19 LEU HB2 H 1 1.85 . . 1 . . . . . . . . 2546 1 128 . 1 1 19 19 LEU HB3 H 1 1.71 . . 1 . . . . . . . . 2546 1 129 . 1 1 19 19 LEU HG H 1 1.7 . . 1 . . . . . . . . 2546 1 130 . 1 1 19 19 LEU HD11 H 1 .99 . . 1 . . . . . . . . 2546 1 131 . 1 1 19 19 LEU HD12 H 1 .99 . . 1 . . . . . . . . 2546 1 132 . 1 1 19 19 LEU HD13 H 1 .99 . . 1 . . . . . . . . 2546 1 133 . 1 1 19 19 LEU HD21 H 1 .92 . . 1 . . . . . . . . 2546 1 134 . 1 1 19 19 LEU HD22 H 1 .92 . . 1 . . . . . . . . 2546 1 135 . 1 1 19 19 LEU HD23 H 1 .92 . . 1 . . . . . . . . 2546 1 136 . 1 1 20 20 LEU H H 1 8.3 . . 1 . . . . . . . . 2546 1 137 . 1 1 20 20 LEU HA H 1 3.96 . . 1 . . . . . . . . 2546 1 138 . 1 1 20 20 LEU HB2 H 1 1.92 . . 2 . . . . . . . . 2546 1 139 . 1 1 20 20 LEU HB3 H 1 1.75 . . 2 . . . . . . . . 2546 1 140 . 1 1 20 20 LEU HG H 1 1.84 . . 1 . . . . . . . . 2546 1 141 . 1 1 20 20 LEU HD11 H 1 .9 . . 1 . . . . . . . . 2546 1 142 . 1 1 20 20 LEU HD12 H 1 .9 . . 1 . . . . . . . . 2546 1 143 . 1 1 20 20 LEU HD13 H 1 .9 . . 1 . . . . . . . . 2546 1 144 . 1 1 20 20 LEU HD21 H 1 .85 . . 1 . . . . . . . . 2546 1 145 . 1 1 20 20 LEU HD22 H 1 .85 . . 1 . . . . . . . . 2546 1 146 . 1 1 20 20 LEU HD23 H 1 .85 . . 1 . . . . . . . . 2546 1 147 . 1 1 21 21 ALA H H 1 7.95 . . 1 . . . . . . . . 2546 1 148 . 1 1 21 21 ALA HA H 1 4.25 . . 1 . . . . . . . . 2546 1 149 . 1 1 21 21 ALA HB1 H 1 1.53 . . 1 . . . . . . . . 2546 1 150 . 1 1 21 21 ALA HB2 H 1 1.53 . . 1 . . . . . . . . 2546 1 151 . 1 1 21 21 ALA HB3 H 1 1.53 . . 1 . . . . . . . . 2546 1 152 . 1 1 22 22 GLU H H 1 8.39 . . 1 . . . . . . . . 2546 1 153 . 1 1 22 22 GLU HA H 1 4.01 . . 1 . . . . . . . . 2546 1 154 . 1 1 22 22 GLU HB2 H 1 2.13 . . 1 . . . . . . . . 2546 1 155 . 1 1 22 22 GLU HB3 H 1 1.9 . . 1 . . . . . . . . 2546 1 156 . 1 1 22 22 GLU HG2 H 1 2.4 . . 1 . . . . . . . . 2546 1 157 . 1 1 22 22 GLU HG3 H 1 2.4 . . 1 . . . . . . . . 2546 1 158 . 1 1 23 23 HIS H H 1 7.46 . . 1 . . . . . . . . 2546 1 159 . 1 1 23 23 HIS HA H 1 4.7 . . 1 . . . . . . . . 2546 1 160 . 1 1 23 23 HIS HB2 H 1 3.57 . . 1 . . . . . . . . 2546 1 161 . 1 1 23 23 HIS HB3 H 1 2.81 . . 1 . . . . . . . . 2546 1 162 . 1 1 23 23 HIS HD2 H 1 7.61 . . 1 . . . . . . . . 2546 1 163 . 1 1 23 23 HIS HE1 H 1 8.69 . . 1 . . . . . . . . 2546 1 164 . 1 1 24 24 ASN H H 1 7.99 . . 1 . . . . . . . . 2546 1 165 . 1 1 24 24 ASN HA H 1 4.44 . . 1 . . . . . . . . 2546 1 166 . 1 1 24 24 ASN HB2 H 1 3.05 . . 2 . . . . . . . . 2546 1 167 . 1 1 24 24 ASN HB3 H 1 2.74 . . 2 . . . . . . . . 2546 1 168 . 1 1 24 24 ASN HD21 H 1 7.42 . . 1 . . . . . . . . 2546 1 169 . 1 1 24 24 ASN HD22 H 1 6.82 . . 1 . . . . . . . . 2546 1 170 . 1 1 25 25 LEU H H 1 8.16 . . 1 . . . . . . . . 2546 1 171 . 1 1 25 25 LEU HA H 1 4.53 . . 1 . . . . . . . . 2546 1 172 . 1 1 25 25 LEU HB2 H 1 1.31 . . 1 . . . . . . . . 2546 1 173 . 1 1 25 25 LEU HB3 H 1 1.61 . . 1 . . . . . . . . 2546 1 174 . 1 1 25 25 LEU HG H 1 1.63 . . 1 . . . . . . . . 2546 1 175 . 1 1 25 25 LEU HD11 H 1 .85 . . 1 . . . . . . . . 2546 1 176 . 1 1 25 25 LEU HD12 H 1 .85 . . 1 . . . . . . . . 2546 1 177 . 1 1 25 25 LEU HD13 H 1 .85 . . 1 . . . . . . . . 2546 1 178 . 1 1 25 25 LEU HD21 H 1 .9 . . 1 . . . . . . . . 2546 1 179 . 1 1 25 25 LEU HD22 H 1 .9 . . 1 . . . . . . . . 2546 1 180 . 1 1 25 25 LEU HD23 H 1 .9 . . 1 . . . . . . . . 2546 1 181 . 1 1 26 26 ASP H H 1 8.22 . . 1 . . . . . . . . 2546 1 182 . 1 1 26 26 ASP HA H 1 4.69 . . 1 . . . . . . . . 2546 1 183 . 1 1 26 26 ASP HB2 H 1 2.61 . . 2 . . . . . . . . 2546 1 184 . 1 1 26 26 ASP HB3 H 1 2.71 . . 2 . . . . . . . . 2546 1 185 . 1 1 27 27 ALA H H 1 8.76 . . 1 . . . . . . . . 2546 1 186 . 1 1 27 27 ALA HA H 1 3.83 . . 1 . . . . . . . . 2546 1 187 . 1 1 27 27 ALA HB1 H 1 1.38 . . 1 . . . . . . . . 2546 1 188 . 1 1 27 27 ALA HB2 H 1 1.38 . . 1 . . . . . . . . 2546 1 189 . 1 1 27 27 ALA HB3 H 1 1.38 . . 1 . . . . . . . . 2546 1 190 . 1 1 28 28 SER H H 1 8.33 . . 1 . . . . . . . . 2546 1 191 . 1 1 28 28 SER HA H 1 4.22 . . 1 . . . . . . . . 2546 1 192 . 1 1 28 28 SER HB2 H 1 3.95 . . 2 . . . . . . . . 2546 1 193 . 1 1 28 28 SER HB3 H 1 3.9 . . 2 . . . . . . . . 2546 1 194 . 1 1 29 29 ALA H H 1 7.71 . . 1 . . . . . . . . 2546 1 195 . 1 1 29 29 ALA HA H 1 4.33 . . 1 . . . . . . . . 2546 1 196 . 1 1 29 29 ALA HB1 H 1 1.43 . . 1 . . . . . . . . 2546 1 197 . 1 1 29 29 ALA HB2 H 1 1.43 . . 1 . . . . . . . . 2546 1 198 . 1 1 29 29 ALA HB3 H 1 1.43 . . 1 . . . . . . . . 2546 1 199 . 1 1 30 30 ILE H H 1 7.37 . . 1 . . . . . . . . 2546 1 200 . 1 1 30 30 ILE HA H 1 3.96 . . 1 . . . . . . . . 2546 1 201 . 1 1 30 30 ILE HB H 1 1.68 . . 1 . . . . . . . . 2546 1 202 . 1 1 30 30 ILE HG12 H 1 1.23 . . 2 . . . . . . . . 2546 1 203 . 1 1 30 30 ILE HG13 H 1 .57 . . 2 . . . . . . . . 2546 1 204 . 1 1 30 30 ILE HG21 H 1 .66 . . 1 . . . . . . . . 2546 1 205 . 1 1 30 30 ILE HG22 H 1 .66 . . 1 . . . . . . . . 2546 1 206 . 1 1 30 30 ILE HG23 H 1 .66 . . 1 . . . . . . . . 2546 1 207 . 1 1 30 30 ILE HD11 H 1 .45 . . 1 . . . . . . . . 2546 1 208 . 1 1 30 30 ILE HD12 H 1 .45 . . 1 . . . . . . . . 2546 1 209 . 1 1 30 30 ILE HD13 H 1 .45 . . 1 . . . . . . . . 2546 1 210 . 1 1 31 31 LYS H H 1 8.33 . . 1 . . . . . . . . 2546 1 211 . 1 1 31 31 LYS HA H 1 4.28 . . 1 . . . . . . . . 2546 1 212 . 1 1 31 31 LYS HB2 H 1 1.78 . . 1 . . . . . . . . 2546 1 213 . 1 1 31 31 LYS HB3 H 1 1.78 . . 1 . . . . . . . . 2546 1 214 . 1 1 31 31 LYS HG2 H 1 1.45 . . 1 . . . . . . . . 2546 1 215 . 1 1 31 31 LYS HG3 H 1 1.45 . . 1 . . . . . . . . 2546 1 216 . 1 1 31 31 LYS HD2 H 1 1.72 . . 1 . . . . . . . . 2546 1 217 . 1 1 31 31 LYS HD3 H 1 1.72 . . 1 . . . . . . . . 2546 1 218 . 1 1 31 31 LYS HE2 H 1 2.98 . . 1 . . . . . . . . 2546 1 219 . 1 1 31 31 LYS HE3 H 1 2.98 . . 1 . . . . . . . . 2546 1 220 . 1 1 32 32 GLY H H 1 8.5 . . 1 . . . . . . . . 2546 1 221 . 1 1 32 32 GLY HA2 H 1 3.63 . . 1 . . . . . . . . 2546 1 222 . 1 1 32 32 GLY HA3 H 1 4.34 . . 1 . . . . . . . . 2546 1 223 . 1 1 33 33 THR H H 1 9.67 . . 1 . . . . . . . . 2546 1 224 . 1 1 33 33 THR HA H 1 4.52 . . 1 . . . . . . . . 2546 1 225 . 1 1 33 33 THR HB H 1 4.46 . . 1 . . . . . . . . 2546 1 226 . 1 1 33 33 THR HG21 H 1 1.16 . . 1 . . . . . . . . 2546 1 227 . 1 1 33 33 THR HG22 H 1 1.16 . . 1 . . . . . . . . 2546 1 228 . 1 1 33 33 THR HG23 H 1 1.16 . . 1 . . . . . . . . 2546 1 229 . 1 1 34 34 GLY H H 1 8.68 . . 1 . . . . . . . . 2546 1 230 . 1 1 34 34 GLY HA2 H 1 3.63 . . 2 . . . . . . . . 2546 1 231 . 1 1 34 34 GLY HA3 H 1 4.2 . . 2 . . . . . . . . 2546 1 232 . 1 1 35 35 VAL H H 1 8.39 . . 1 . . . . . . . . 2546 1 233 . 1 1 35 35 VAL HA H 1 3.86 . . 1 . . . . . . . . 2546 1 234 . 1 1 35 35 VAL HB H 1 1.96 . . 1 . . . . . . . . 2546 1 235 . 1 1 35 35 VAL HG11 H 1 .95 . . 1 . . . . . . . . 2546 1 236 . 1 1 35 35 VAL HG12 H 1 .95 . . 1 . . . . . . . . 2546 1 237 . 1 1 35 35 VAL HG13 H 1 .95 . . 1 . . . . . . . . 2546 1 238 . 1 1 35 35 VAL HG21 H 1 1.05 . . 1 . . . . . . . . 2546 1 239 . 1 1 35 35 VAL HG22 H 1 1.05 . . 1 . . . . . . . . 2546 1 240 . 1 1 35 35 VAL HG23 H 1 1.05 . . 1 . . . . . . . . 2546 1 241 . 1 1 36 36 GLY H H 1 9.1 . . 1 . . . . . . . . 2546 1 242 . 1 1 36 36 GLY HA2 H 1 3.94 . . 2 . . . . . . . . 2546 1 243 . 1 1 36 36 GLY HA3 H 1 3.86 . . 2 . . . . . . . . 2546 1 244 . 1 1 37 37 GLY H H 1 8.17 . . 1 . . . . . . . . 2546 1 245 . 1 1 37 37 GLY HA2 H 1 4.02 . . 1 . . . . . . . . 2546 1 246 . 1 1 37 37 GLY HA3 H 1 3.53 . . 1 . . . . . . . . 2546 1 247 . 1 1 38 38 ARG H H 1 6.94 . . 1 . . . . . . . . 2546 1 248 . 1 1 38 38 ARG HA H 1 4.15 . . 1 . . . . . . . . 2546 1 249 . 1 1 38 38 ARG HB2 H 1 1.75 . . 1 . . . . . . . . 2546 1 250 . 1 1 38 38 ARG HB3 H 1 1.75 . . 1 . . . . . . . . 2546 1 251 . 1 1 38 38 ARG HG2 H 1 1.7 . . 1 . . . . . . . . 2546 1 252 . 1 1 38 38 ARG HG3 H 1 1.7 . . 1 . . . . . . . . 2546 1 253 . 1 1 38 38 ARG HD2 H 1 3.21 . . 1 . . . . . . . . 2546 1 254 . 1 1 38 38 ARG HD3 H 1 3.21 . . 1 . . . . . . . . 2546 1 255 . 1 1 38 38 ARG HE H 1 7.19 . . 1 . . . . . . . . 2546 1 256 . 1 1 39 39 LEU H H 1 8.3 . . 1 . . . . . . . . 2546 1 257 . 1 1 39 39 LEU HA H 1 4.52 . . 1 . . . . . . . . 2546 1 258 . 1 1 39 39 LEU HB2 H 1 1.65 . . 2 . . . . . . . . 2546 1 259 . 1 1 39 39 LEU HB3 H 1 1.52 . . 2 . . . . . . . . 2546 1 260 . 1 1 39 39 LEU HG H 1 1.68 . . 1 . . . . . . . . 2546 1 261 . 1 1 39 39 LEU HD11 H 1 .92 . . 1 . . . . . . . . 2546 1 262 . 1 1 39 39 LEU HD12 H 1 .92 . . 1 . . . . . . . . 2546 1 263 . 1 1 39 39 LEU HD13 H 1 .92 . . 1 . . . . . . . . 2546 1 264 . 1 1 39 39 LEU HD21 H 1 .87 . . 1 . . . . . . . . 2546 1 265 . 1 1 39 39 LEU HD22 H 1 .87 . . 1 . . . . . . . . 2546 1 266 . 1 1 39 39 LEU HD23 H 1 .87 . . 1 . . . . . . . . 2546 1 267 . 1 1 40 40 THR H H 1 9.05 . . 1 . . . . . . . . 2546 1 268 . 1 1 40 40 THR HA H 1 4.65 . . 1 . . . . . . . . 2546 1 269 . 1 1 40 40 THR HB H 1 4.57 . . 1 . . . . . . . . 2546 1 270 . 1 1 40 40 THR HG21 H 1 1.21 . . 1 . . . . . . . . 2546 1 271 . 1 1 40 40 THR HG22 H 1 1.21 . . 1 . . . . . . . . 2546 1 272 . 1 1 40 40 THR HG23 H 1 1.21 . . 1 . . . . . . . . 2546 1 273 . 1 1 41 41 ARG H H 1 8.94 . . 1 . . . . . . . . 2546 1 274 . 1 1 41 41 ARG HA H 1 3.77 . . 1 . . . . . . . . 2546 1 275 . 1 1 41 41 ARG HB2 H 1 1.8 . . 1 . . . . . . . . 2546 1 276 . 1 1 41 41 ARG HB3 H 1 1.8 . . 1 . . . . . . . . 2546 1 277 . 1 1 41 41 ARG HG2 H 1 1.53 . . 1 . . . . . . . . 2546 1 278 . 1 1 41 41 ARG HG3 H 1 1.53 . . 1 . . . . . . . . 2546 1 279 . 1 1 41 41 ARG HD2 H 1 3.17 . . 1 . . . . . . . . 2546 1 280 . 1 1 41 41 ARG HD3 H 1 3.17 . . 1 . . . . . . . . 2546 1 281 . 1 1 41 41 ARG HE H 1 7.43 . . 1 . . . . . . . . 2546 1 282 . 1 1 42 42 GLU H H 1 8.75 . . 1 . . . . . . . . 2546 1 283 . 1 1 42 42 GLU HA H 1 4.02 . . 1 . . . . . . . . 2546 1 284 . 1 1 42 42 GLU HB2 H 1 1.9 . . 1 . . . . . . . . 2546 1 285 . 1 1 42 42 GLU HB3 H 1 2.04 . . 1 . . . . . . . . 2546 1 286 . 1 1 42 42 GLU HG2 H 1 2.27 . . 1 . . . . . . . . 2546 1 287 . 1 1 42 42 GLU HG3 H 1 2.27 . . 1 . . . . . . . . 2546 1 288 . 1 1 43 43 ASP H H 1 7.87 . . 1 . . . . . . . . 2546 1 289 . 1 1 43 43 ASP HA H 1 4.35 . . 1 . . . . . . . . 2546 1 290 . 1 1 43 43 ASP HB2 H 1 2.65 . . 1 . . . . . . . . 2546 1 291 . 1 1 43 43 ASP HB3 H 1 3.1 . . 1 . . . . . . . . 2546 1 292 . 1 1 44 44 VAL H H 1 7.57 . . 1 . . . . . . . . 2546 1 293 . 1 1 44 44 VAL HA H 1 3.55 . . 1 . . . . . . . . 2546 1 294 . 1 1 44 44 VAL HB H 1 2.25 . . 1 . . . . . . . . 2546 1 295 . 1 1 44 44 VAL HG11 H 1 .81 . . 1 . . . . . . . . 2546 1 296 . 1 1 44 44 VAL HG12 H 1 .81 . . 1 . . . . . . . . 2546 1 297 . 1 1 44 44 VAL HG13 H 1 .81 . . 1 . . . . . . . . 2546 1 298 . 1 1 44 44 VAL HG21 H 1 1.01 . . 1 . . . . . . . . 2546 1 299 . 1 1 44 44 VAL HG22 H 1 1.01 . . 1 . . . . . . . . 2546 1 300 . 1 1 44 44 VAL HG23 H 1 1.01 . . 1 . . . . . . . . 2546 1 301 . 1 1 45 45 GLU H H 1 8.5 . . 1 . . . . . . . . 2546 1 302 . 1 1 45 45 GLU HA H 1 3.87 . . 1 . . . . . . . . 2546 1 303 . 1 1 45 45 GLU HB2 H 1 2.06 . . 1 . . . . . . . . 2546 1 304 . 1 1 45 45 GLU HB3 H 1 2.06 . . 1 . . . . . . . . 2546 1 305 . 1 1 45 45 GLU HG2 H 1 2.41 . . 2 . . . . . . . . 2546 1 306 . 1 1 45 45 GLU HG3 H 1 2.23 . . 2 . . . . . . . . 2546 1 307 . 1 1 46 46 LYS H H 1 8.29 . . 1 . . . . . . . . 2546 1 308 . 1 1 46 46 LYS HA H 1 4.08 . . 1 . . . . . . . . 2546 1 309 . 1 1 46 46 LYS HB2 H 1 1.87 . . 1 . . . . . . . . 2546 1 310 . 1 1 46 46 LYS HB3 H 1 1.87 . . 1 . . . . . . . . 2546 1 311 . 1 1 47 47 HIS H H 1 7.77 . . 1 . . . . . . . . 2546 1 312 . 1 1 47 47 HIS HA H 1 4.35 . . 1 . . . . . . . . 2546 1 313 . 1 1 47 47 HIS HB2 H 1 3.14 . . 1 . . . . . . . . 2546 1 314 . 1 1 47 47 HIS HB3 H 1 3.36 . . 1 . . . . . . . . 2546 1 315 . 1 1 47 47 HIS HD2 H 1 7 . . 1 . . . . . . . . 2546 1 316 . 1 1 47 47 HIS HE1 H 1 8.4 . . 1 . . . . . . . . 2546 1 317 . 1 1 48 48 LEU H H 1 7.86 . . 1 . . . . . . . . 2546 1 318 . 1 1 48 48 LEU HA H 1 4.12 . . 1 . . . . . . . . 2546 1 319 . 1 1 48 48 LEU HB2 H 1 1.42 . . 1 . . . . . . . . 2546 1 320 . 1 1 48 48 LEU HB3 H 1 1.72 . . 1 . . . . . . . . 2546 1 321 . 1 1 48 48 LEU HG H 1 1.67 . . 1 . . . . . . . . 2546 1 322 . 1 1 48 48 LEU HD11 H 1 .53 . . 1 . . . . . . . . 2546 1 323 . 1 1 48 48 LEU HD12 H 1 .53 . . 1 . . . . . . . . 2546 1 324 . 1 1 48 48 LEU HD13 H 1 .53 . . 1 . . . . . . . . 2546 1 325 . 1 1 48 48 LEU HD21 H 1 .63 . . 1 . . . . . . . . 2546 1 326 . 1 1 48 48 LEU HD22 H 1 .63 . . 1 . . . . . . . . 2546 1 327 . 1 1 48 48 LEU HD23 H 1 .63 . . 1 . . . . . . . . 2546 1 328 . 1 1 49 49 ALA H H 1 7.68 . . 1 . . . . . . . . 2546 1 329 . 1 1 49 49 ALA HA H 1 4.24 . . 1 . . . . . . . . 2546 1 330 . 1 1 49 49 ALA HB1 H 1 1.4 . . 1 . . . . . . . . 2546 1 331 . 1 1 49 49 ALA HB2 H 1 1.4 . . 1 . . . . . . . . 2546 1 332 . 1 1 49 49 ALA HB3 H 1 1.4 . . 1 . . . . . . . . 2546 1 333 . 1 1 50 50 LYS H H 1 7.8 . . 1 . . . . . . . . 2546 1 334 . 1 1 50 50 LYS HA H 1 4.25 . . 1 . . . . . . . . 2546 1 335 . 1 1 50 50 LYS HB2 H 1 1.75 . . 2 . . . . . . . . 2546 1 336 . 1 1 50 50 LYS HB3 H 1 1.85 . . 2 . . . . . . . . 2546 1 337 . 1 1 50 50 LYS HG2 H 1 1.45 . . 1 . . . . . . . . 2546 1 338 . 1 1 50 50 LYS HG3 H 1 1.45 . . 1 . . . . . . . . 2546 1 339 . 1 1 51 51 ALA H H 1 7.81 . . 1 . . . . . . . . 2546 1 340 . 1 1 51 51 ALA HA H 1 4.1 . . 1 . . . . . . . . 2546 1 341 . 1 1 51 51 ALA HB1 H 1 1.32 . . 1 . . . . . . . . 2546 1 342 . 1 1 51 51 ALA HB2 H 1 1.32 . . 1 . . . . . . . . 2546 1 343 . 1 1 51 51 ALA HB3 H 1 1.32 . . 1 . . . . . . . . 2546 1 stop_ save_