data_5166 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5166 _Entry.Title ; Solution structure of hemolysin expression modulating protein Hha ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-10-09 _Entry.Accession_date 2001-10-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 A. Yee . . . 5166 2 X. Chang . . . 5166 3 A. Pineda-Lucena . . . 5166 4 B. Wu . . . 5166 5 A. Semesi . . . 5166 6 B. Le . . . 5166 7 T. Ramelot . . . 5166 8 G. Lee . M. . 5166 9 S. Bhattacharyya . . . 5166 10 P. Gutierrez . . . 5166 11 A. Denisov . . . 5166 12 C. Lee . H. . 5166 13 J. Cort . R. . 5166 14 G. Kozlov . . . 5166 15 J. Liao . . . 5166 16 G. Finak . . . 5166 17 L. Chen . . . 5166 18 D. Wishart . . . 5166 19 W. Lee . . . 5166 20 L. McIntosh . P. . 5166 21 K. Gehring . . . 5166 22 M. Kennedy . A. . 5166 23 A. Edwards . M. . 5166 24 C. Arrowsmith . H. . 5166 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5166 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 452 5166 '13C chemical shifts' 236 5166 '15N chemical shifts' 66 5166 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2009-07-15 2001-10-03 update BMRB 'added time domain data' 5166 1 . . 2001-10-18 2001-10-03 original author 'original release' 5166 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5166 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21843898 _Citation.DOI . _Citation.PubMed_ID 11854485 _Citation.Full_citation . _Citation.Title 'An NMR Approach to Structural Proteomics' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 99 _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 1825 _Citation.Page_last 1830 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Yee . . . 5166 1 2 X. Chang . . . 5166 1 3 A. Pineda-Lucena . . . 5166 1 4 B. Wu . . . 5166 1 5 A. Semesi . . . 5166 1 6 B. Le . . . 5166 1 7 T. Ramelot . . . 5166 1 8 G. Lee . M. . 5166 1 9 S. Bhattacharyya . . . 5166 1 10 P. Gutierrez . . . 5166 1 11 A. Denisov . . . 5166 1 12 C. Lee . H. . 5166 1 13 J. Cort . R. . 5166 1 14 G. Kozlov . . . 5166 1 15 J. Liao . . . 5166 1 16 G. Finak . . . 5166 1 17 L. Chen . . . 5166 1 18 D. Wishart . . . 5166 1 19 W. Lee . . . 5166 1 20 L. McIntosh . P. . 5166 1 21 K. Gehring . . . 5166 1 22 M. Kennedy . A. . 5166 1 23 A. Edwards . M. . 5166 1 24 C. Arrowsmith . H. . 5166 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Hha 5166 1 'hemolysin expression modulating protein' 5166 1 'structural genomics' 5166 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Hha _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Hha _Assembly.Entry_ID 5166 _Assembly.ID 1 _Assembly.Name 'hemolysin expression modulating protein Hha' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5166 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'hemolysin expression modulating protein Hha' 1 $Hha . . . native . . . . . 5166 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 1JW2 . . . . . . 5166 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'hemolysin expression modulating protein Hha' system 5166 1 Hha abbreviation 5166 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'hemolysin expression modulating protein' 5166 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Hha _Entity.Sf_category entity _Entity.Sf_framecode Hha _Entity.Entry_ID 5166 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'hemolysin expression modulating protein' _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 ; MSEKPLTKTDYLMRLRRCQT IDTLERVIEKNKYELSDNEL AVFYSAADHRLAELTMNKLY DKIPSSVWKFIR ; _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 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1JW2 . "Solution Structure Of Hemolysin Expression Modulating Protein Hha From Escherichia Coli. Ontario Centre For Structural Proteomi" . . . . . 100.00 72 100.00 100.00 1.77e-44 . . . . 5166 1 2 no DBJ BAB33936 . "haemolysin expression modulating protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 72 100.00 100.00 1.77e-44 . . . . 5166 1 3 no DBJ BAE76239 . "modulator of gene expression, with H-NS [Escherichia coli str. K-12 substr. W3110]" . . . . . 100.00 72 100.00 100.00 1.77e-44 . . . . 5166 1 4 no DBJ BAG76009 . "haemolysin expression modulating protein [Escherichia coli SE11]" . . . . . 100.00 72 100.00 100.00 1.77e-44 . . . . 5166 1 5 no DBJ BAH62096 . "haemolysin expression modulating protein [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" . . . . . 100.00 72 97.22 100.00 2.00e-43 . . . . 5166 1 6 no DBJ BAI23833 . "gene expression modulator Hha [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 72 100.00 100.00 1.77e-44 . . . . 5166 1 7 no EMBL CAA41043 . "Hha protein [Escherichia coli]" . . . . . 100.00 72 100.00 100.00 1.77e-44 . . . . 5166 1 8 no EMBL CAD04958 . "haemolysin expression modulating protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 72 98.61 100.00 8.19e-44 . . . . 5166 1 9 no EMBL CAP74993 . "Hemolysin expression-modulating protein [Escherichia coli LF82]" . . . . . 100.00 72 100.00 100.00 1.77e-44 . . . . 5166 1 10 no EMBL CAQ30933 . "haemolysin expression modulating protein [Escherichia coli BL21(DE3)]" . . . . . 100.00 72 100.00 100.00 1.77e-44 . . . . 5166 1 11 no EMBL CAQ90052 . "modulator of gene expression, with H-NS [Escherichia fergusonii ATCC 35469]" . . . . . 100.00 72 98.61 100.00 8.19e-44 . . . . 5166 1 12 no GB AAB40215 . "Hha protein [Escherichia coli]" . . . . . 100.00 139 100.00 100.00 2.65e-44 . . . . 5166 1 13 no GB AAC73562 . "modulator of gene expression, with H-NS [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 72 100.00 100.00 1.77e-44 . . . . 5166 1 14 no GB AAF67181 . "Hha [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 100.00 72 98.61 100.00 8.19e-44 . . . . 5166 1 15 no GB AAG10072 . "Hha [Escherichia coli]" . . . . . 100.00 72 100.00 100.00 1.77e-44 . . . . 5166 1 16 no GB AAG54809 . "haemolysin expression modulating protein [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 72 100.00 100.00 1.77e-44 . . . . 5166 1 17 no PIR AD0561 . "haemolysin expression modulating protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" . . . . . 100.00 72 98.61 100.00 8.19e-44 . . . . 5166 1 18 no REF NP_286201 . "hemolysin expression-modulating protein [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 72 100.00 100.00 1.77e-44 . . . . 5166 1 19 no REF NP_308540 . "hemolysin expression-modulating protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 72 100.00 100.00 1.77e-44 . . . . 5166 1 20 no REF NP_414993 . "modulator of gene expression, with H-NS [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 72 100.00 100.00 1.77e-44 . . . . 5166 1 21 no REF NP_455070 . "hemolysin expression modulating protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 72 98.61 100.00 8.19e-44 . . . . 5166 1 22 no REF NP_459468 . "hemolysin expression-modulating protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 100.00 72 98.61 100.00 8.19e-44 . . . . 5166 1 23 no SP P0ACE3 . "RecName: Full=Hemolysin expression-modulating protein Hha [Escherichia coli K-12]" . . . . . 100.00 72 100.00 100.00 1.77e-44 . . . . 5166 1 24 no SP P0ACE4 . "RecName: Full=Hemolysin expression-modulating protein Hha [Escherichia coli CFT073]" . . . . . 100.00 72 100.00 100.00 1.77e-44 . . . . 5166 1 25 no SP P0ACE5 . "RecName: Full=Hemolysin expression-modulating protein Hha [Escherichia coli O157:H7]" . . . . . 100.00 72 100.00 100.00 1.77e-44 . . . . 5166 1 26 no SP P0ACE6 . "RecName: Full=Hemolysin expression-modulating protein Hha [Shigella flexneri]" . . . . . 100.00 72 100.00 100.00 1.77e-44 . . . . 5166 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'hemolysin expression modulating protein' common 5166 1 Hha abbreviation 5166 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 5166 1 2 . SER . 5166 1 3 . GLU . 5166 1 4 . LYS . 5166 1 5 . PRO . 5166 1 6 . LEU . 5166 1 7 . THR . 5166 1 8 . LYS . 5166 1 9 . THR . 5166 1 10 . ASP . 5166 1 11 . TYR . 5166 1 12 . LEU . 5166 1 13 . MET . 5166 1 14 . ARG . 5166 1 15 . LEU . 5166 1 16 . ARG . 5166 1 17 . ARG . 5166 1 18 . CYS . 5166 1 19 . GLN . 5166 1 20 . THR . 5166 1 21 . ILE . 5166 1 22 . ASP . 5166 1 23 . THR . 5166 1 24 . LEU . 5166 1 25 . GLU . 5166 1 26 . ARG . 5166 1 27 . VAL . 5166 1 28 . ILE . 5166 1 29 . GLU . 5166 1 30 . LYS . 5166 1 31 . ASN . 5166 1 32 . LYS . 5166 1 33 . TYR . 5166 1 34 . GLU . 5166 1 35 . LEU . 5166 1 36 . SER . 5166 1 37 . ASP . 5166 1 38 . ASN . 5166 1 39 . GLU . 5166 1 40 . LEU . 5166 1 41 . ALA . 5166 1 42 . VAL . 5166 1 43 . PHE . 5166 1 44 . TYR . 5166 1 45 . SER . 5166 1 46 . ALA . 5166 1 47 . ALA . 5166 1 48 . ASP . 5166 1 49 . HIS . 5166 1 50 . ARG . 5166 1 51 . LEU . 5166 1 52 . ALA . 5166 1 53 . GLU . 5166 1 54 . LEU . 5166 1 55 . THR . 5166 1 56 . MET . 5166 1 57 . ASN . 5166 1 58 . LYS . 5166 1 59 . LEU . 5166 1 60 . TYR . 5166 1 61 . ASP . 5166 1 62 . LYS . 5166 1 63 . ILE . 5166 1 64 . PRO . 5166 1 65 . SER . 5166 1 66 . SER . 5166 1 67 . VAL . 5166 1 68 . TRP . 5166 1 69 . LYS . 5166 1 70 . PHE . 5166 1 71 . ILE . 5166 1 72 . ARG . 5166 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 5166 1 . SER 2 2 5166 1 . GLU 3 3 5166 1 . LYS 4 4 5166 1 . PRO 5 5 5166 1 . LEU 6 6 5166 1 . THR 7 7 5166 1 . LYS 8 8 5166 1 . THR 9 9 5166 1 . ASP 10 10 5166 1 . TYR 11 11 5166 1 . LEU 12 12 5166 1 . MET 13 13 5166 1 . ARG 14 14 5166 1 . LEU 15 15 5166 1 . ARG 16 16 5166 1 . ARG 17 17 5166 1 . CYS 18 18 5166 1 . GLN 19 19 5166 1 . THR 20 20 5166 1 . ILE 21 21 5166 1 . ASP 22 22 5166 1 . THR 23 23 5166 1 . LEU 24 24 5166 1 . GLU 25 25 5166 1 . ARG 26 26 5166 1 . VAL 27 27 5166 1 . ILE 28 28 5166 1 . GLU 29 29 5166 1 . LYS 30 30 5166 1 . ASN 31 31 5166 1 . LYS 32 32 5166 1 . TYR 33 33 5166 1 . GLU 34 34 5166 1 . LEU 35 35 5166 1 . SER 36 36 5166 1 . ASP 37 37 5166 1 . ASN 38 38 5166 1 . GLU 39 39 5166 1 . LEU 40 40 5166 1 . ALA 41 41 5166 1 . VAL 42 42 5166 1 . PHE 43 43 5166 1 . TYR 44 44 5166 1 . SER 45 45 5166 1 . ALA 46 46 5166 1 . ALA 47 47 5166 1 . ASP 48 48 5166 1 . HIS 49 49 5166 1 . ARG 50 50 5166 1 . LEU 51 51 5166 1 . ALA 52 52 5166 1 . GLU 53 53 5166 1 . LEU 54 54 5166 1 . THR 55 55 5166 1 . MET 56 56 5166 1 . ASN 57 57 5166 1 . LYS 58 58 5166 1 . LEU 59 59 5166 1 . TYR 60 60 5166 1 . ASP 61 61 5166 1 . LYS 62 62 5166 1 . ILE 63 63 5166 1 . PRO 64 64 5166 1 . SER 65 65 5166 1 . SER 66 66 5166 1 . VAL 67 67 5166 1 . TRP 68 68 5166 1 . LYS 69 69 5166 1 . PHE 70 70 5166 1 . ILE 71 71 5166 1 . ARG 72 72 5166 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 5166 _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 $Hha . 562 . . 'Escherichia coli' 'E coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 5166 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 5166 _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 $Hha . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5166 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5166 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'hemolysin expression modulating protein' '[U-15N; U-13C]' . . 1 $Hha . . 2 . . mM . . . . 5166 1 2 NaCl . . . . . . . 150 . . mM . . . . 5166 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5166 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.2 n/a 5166 1 temperature 298 1 K 5166 1 'ionic strength' 150 . mM 5166 1 pressure 1 . atm 5166 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5166 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2000.02.14 _Software.Details Delagio loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5166 1 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 5166 _Software.ID 2 _Software.Name Sparky _Software.Version 3.95 _Software.Details Goddard loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5166 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5166 _Software.ID 3 _Software.Name CNS _Software.Version 1.0 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5166 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5166 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5166 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian INOVA . 500 . . . 5166 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 5166 _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 '3D CN NOESY' yes 1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5166 1 2 '1H-13C HSQC' yes 2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5166 1 3 CBCACONH yes 3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5166 1 4 'CCC TOCSY' yes 4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5166 1 5 'HCCH TOCSY' yes 5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5166 1 6 'HCC TOCSY' yes 6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5166 1 7 HNCACB yes 7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5166 1 8 '1H-15N HSQC' yes 8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5166 1 stop_ save_ save_NMR_spectrometer_expt_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_1 _NMR_spec_expt.Entry_ID 5166 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D CN NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/cnnoesy/' . . . . . . . 5166 1 fid.Z 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/cnnoesy/' . . . . . . . 5166 1 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/cnnoesy/' . . . . . . . 5166 1 stop_ save_ save_NMR_spectrometer_expt_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_2 _NMR_spec_expt.Entry_ID 5166 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/c13hsqc/' . . . . . . . 5166 2 fid.Z 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/c13hsqc/' . . . . . . . 5166 2 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/c13hsqc/' . . . . . . . 5166 2 stop_ save_ save_NMR_spectrometer_expt_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_3 _NMR_spec_expt.Entry_ID 5166 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name CBCACONH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/cbcaconh/' . . . . . . . 5166 3 fid.Z 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/cbcaconh/' . . . . . . . 5166 3 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/cbcaconh/' . . . . . . . 5166 3 stop_ save_ save_NMR_spectrometer_expt_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_4 _NMR_spec_expt.Entry_ID 5166 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 'CCC TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/ccctocsy/' . . . . . . . 5166 4 fid.Z 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/ccctocsy/' . . . . . . . 5166 4 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/ccctocsy/' . . . . . . . 5166 4 stop_ save_ save_NMR_spectrometer_expt_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_5 _NMR_spec_expt.Entry_ID 5166 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 'HCCH TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/hcchtocsy/' . . . . . . . 5166 5 fid.Z 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/hcchtocsy/' . . . . . . . 5166 5 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/hcchtocsy/' . . . . . . . 5166 5 stop_ save_ save_NMR_spectrometer_expt_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_6 _NMR_spec_expt.Entry_ID 5166 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 'HCC TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/hcctocsy/' . . . . . . . 5166 6 fid.Z 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/hcctocsy/' . . . . . . . 5166 6 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/hcctocsy/' . . . . . . . 5166 6 stop_ save_ save_NMR_spectrometer_expt_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_7 _NMR_spec_expt.Entry_ID 5166 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/hncacb/' . . . . . . . 5166 7 fid.Z 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/hncacb/' . . . . . . . 5166 7 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/hncacb/' . . . . . . . 5166 7 stop_ save_ save_NMR_spectrometer_expt_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_8 _NMR_spec_expt.Entry_ID 5166 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/hsqc/' . . . . . . . 5166 8 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/hsqc/' . . . . . . . 5166 8 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5166/timedomain_data/hsqc/' . . . . . . . 5166 8 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5166 _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 internal direct 1.0 internal spherical parallel . . . . . . 5166 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5166 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5166 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5166 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5166 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET CA C 13 56.012 0.041 . 1 . . . . . . . . 5166 1 2 . 1 1 1 1 MET CB C 13 33.311 0.070 . 1 . . . . . . . . 5166 1 3 . 1 1 1 1 MET CE C 13 17.530 0.000 . 1 . . . . . . . . 5166 1 4 . 1 1 1 1 MET CG C 13 32.432 0.028 . 1 . . . . . . . . 5166 1 5 . 1 1 1 1 MET HA H 1 4.570 0.004 . 1 . . . . . . . . 5166 1 6 . 1 1 1 1 MET HB2 H 1 2.109 0.026 . 1 . . . . . . . . 5166 1 7 . 1 1 1 1 MET HB3 H 1 2.182 0.011 . 1 . . . . . . . . 5166 1 8 . 1 1 1 1 MET HE1 H 1 2.180 0.000 . 1 . . . . . . . . 5166 1 9 . 1 1 1 1 MET HE2 H 1 2.180 0.000 . 1 . . . . . . . . 5166 1 10 . 1 1 1 1 MET HE3 H 1 2.180 0.000 . 1 . . . . . . . . 5166 1 11 . 1 1 1 1 MET HG2 H 1 2.539 0.018 . 1 . . . . . . . . 5166 1 12 . 1 1 1 1 MET HG3 H 1 2.594 0.010 . 1 . . . . . . . . 5166 1 13 . 1 1 2 2 SER CA C 13 59.071 0.000 . 1 . . . . . . . . 5166 1 14 . 1 1 2 2 SER CB C 13 64.288 0.000 . 1 . . . . . . . . 5166 1 15 . 1 1 3 3 GLU CA C 13 57.211 0.060 . 1 . . . . . . . . 5166 1 16 . 1 1 3 3 GLU CB C 13 30.772 0.025 . 1 . . . . . . . . 5166 1 17 . 1 1 3 3 GLU CG C 13 36.901 0.084 . 1 . . . . . . . . 5166 1 18 . 1 1 3 3 GLU H H 1 8.456 0.008 . 1 . . . . . . . . 5166 1 19 . 1 1 3 3 GLU HA H 1 4.387 0.005 . 1 . . . . . . . . 5166 1 20 . 1 1 3 3 GLU HB2 H 1 2.074 0.025 . 1 . . . . . . . . 5166 1 21 . 1 1 3 3 GLU HG2 H 1 2.379 0.015 . 1 . . . . . . . . 5166 1 22 . 1 1 3 3 GLU N N 15 123.269 0.044 . 1 . . . . . . . . 5166 1 23 . 1 1 4 4 LYS CA C 13 54.512 0.024 . 1 . . . . . . . . 5166 1 24 . 1 1 4 4 LYS CB C 13 33.304 0.000 . 1 . . . . . . . . 5166 1 25 . 1 1 4 4 LYS H H 1 8.154 0.006 . 1 . . . . . . . . 5166 1 26 . 1 1 4 4 LYS HA H 1 4.724 0.016 . 1 . . . . . . . . 5166 1 27 . 1 1 4 4 LYS HB2 H 1 1.865 0.027 . 1 . . . . . . . . 5166 1 28 . 1 1 4 4 LYS N N 15 123.416 0.040 . 1 . . . . . . . . 5166 1 29 . 1 1 5 5 PRO CA C 13 63.295 0.065 . 1 . . . . . . . . 5166 1 30 . 1 1 5 5 PRO CB C 13 32.425 0.000 . 1 . . . . . . . . 5166 1 31 . 1 1 5 5 PRO CD C 13 51.146 0.054 . 1 . . . . . . . . 5166 1 32 . 1 1 5 5 PRO CG C 13 28.058 0.097 . 1 . . . . . . . . 5166 1 33 . 1 1 5 5 PRO HA H 1 4.549 0.023 . 1 . . . . . . . . 5166 1 34 . 1 1 5 5 PRO HB2 H 1 2.044 0.001 . 1 . . . . . . . . 5166 1 35 . 1 1 5 5 PRO HD2 H 1 3.783 0.029 . 1 . . . . . . . . 5166 1 36 . 1 1 5 5 PRO HD3 H 1 3.940 0.014 . 1 . . . . . . . . 5166 1 37 . 1 1 5 5 PRO HG2 H 1 2.149 0.008 . 1 . . . . . . . . 5166 1 38 . 1 1 6 6 LEU CA C 13 55.754 0.148 . 1 . . . . . . . . 5166 1 39 . 1 1 6 6 LEU CB C 13 42.751 0.063 . 1 . . . . . . . . 5166 1 40 . 1 1 6 6 LEU CD1 C 13 23.684 0.108 . 1 . . . . . . . . 5166 1 41 . 1 1 6 6 LEU CD2 C 13 25.496 0.063 . 1 . . . . . . . . 5166 1 42 . 1 1 6 6 LEU CG C 13 28.140 0.101 . 1 . . . . . . . . 5166 1 43 . 1 1 6 6 LEU H H 1 8.527 0.039 . 1 . . . . . . . . 5166 1 44 . 1 1 6 6 LEU HA H 1 4.556 0.016 . 1 . . . . . . . . 5166 1 45 . 1 1 6 6 LEU HB2 H 1 1.141 0.011 . 1 . . . . . . . . 5166 1 46 . 1 1 6 6 LEU HB3 H 1 1.570 0.015 . 1 . . . . . . . . 5166 1 47 . 1 1 6 6 LEU HD11 H 1 0.731 0.008 . 1 . . . . . . . . 5166 1 48 . 1 1 6 6 LEU HD12 H 1 0.731 0.008 . 1 . . . . . . . . 5166 1 49 . 1 1 6 6 LEU HD13 H 1 0.731 0.008 . 1 . . . . . . . . 5166 1 50 . 1 1 6 6 LEU HD21 H 1 0.803 0.013 . 1 . . . . . . . . 5166 1 51 . 1 1 6 6 LEU HD22 H 1 0.803 0.013 . 1 . . . . . . . . 5166 1 52 . 1 1 6 6 LEU HD23 H 1 0.803 0.013 . 1 . . . . . . . . 5166 1 53 . 1 1 6 6 LEU HG H 1 1.745 0.008 . 1 . . . . . . . . 5166 1 54 . 1 1 6 6 LEU N N 15 123.913 0.051 . 1 . . . . . . . . 5166 1 55 . 1 1 7 7 THR CA C 13 60.689 0.073 . 1 . . . . . . . . 5166 1 56 . 1 1 7 7 THR CB C 13 72.757 0.095 . 1 . . . . . . . . 5166 1 57 . 1 1 7 7 THR CG2 C 13 22.282 0.070 . 1 . . . . . . . . 5166 1 58 . 1 1 7 7 THR H H 1 9.126 0.050 . 1 . . . . . . . . 5166 1 59 . 1 1 7 7 THR HA H 1 4.819 0.013 . 1 . . . . . . . . 5166 1 60 . 1 1 7 7 THR HB H 1 4.724 0.000 . 1 . . . . . . . . 5166 1 61 . 1 1 7 7 THR HG21 H 1 1.433 0.005 . 1 . . . . . . . . 5166 1 62 . 1 1 7 7 THR HG22 H 1 1.433 0.005 . 1 . . . . . . . . 5166 1 63 . 1 1 7 7 THR HG23 H 1 1.433 0.005 . 1 . . . . . . . . 5166 1 64 . 1 1 7 7 THR N N 15 113.152 0.135 . 1 . . . . . . . . 5166 1 65 . 1 1 8 8 LYS CA C 13 61.349 0.064 . 1 . . . . . . . . 5166 1 66 . 1 1 8 8 LYS CB C 13 32.939 0.144 . 1 . . . . . . . . 5166 1 67 . 1 1 8 8 LYS CD C 13 30.475 0.133 . 1 . . . . . . . . 5166 1 68 . 1 1 8 8 LYS CE C 13 42.580 0.000 . 1 . . . . . . . . 5166 1 69 . 1 1 8 8 LYS CG C 13 25.570 0.090 . 1 . . . . . . . . 5166 1 70 . 1 1 8 8 LYS H H 1 9.131 0.041 . 1 . . . . . . . . 5166 1 71 . 1 1 8 8 LYS HA H 1 4.061 0.017 . 1 . . . . . . . . 5166 1 72 . 1 1 8 8 LYS HB2 H 1 2.224 0.003 . 1 . . . . . . . . 5166 1 73 . 1 1 8 8 LYS HB3 H 1 2.044 0.021 . 1 . . . . . . . . 5166 1 74 . 1 1 8 8 LYS HD2 H 1 1.932 0.003 . 1 . . . . . . . . 5166 1 75 . 1 1 8 8 LYS HE2 H 1 2.974 0.015 . 1 . . . . . . . . 5166 1 76 . 1 1 8 8 LYS HG2 H 1 1.328 0.013 . 1 . . . . . . . . 5166 1 77 . 1 1 8 8 LYS HG3 H 1 1.602 0.020 . 1 . . . . . . . . 5166 1 78 . 1 1 8 8 LYS N N 15 121.619 0.074 . 1 . . . . . . . . 5166 1 79 . 1 1 9 9 THR CA C 13 67.163 0.064 . 1 . . . . . . . . 5166 1 80 . 1 1 9 9 THR CB C 13 68.963 0.079 . 1 . . . . . . . . 5166 1 81 . 1 1 9 9 THR CG2 C 13 22.780 0.069 . 1 . . . . . . . . 5166 1 82 . 1 1 9 9 THR H H 1 8.041 0.038 . 1 . . . . . . . . 5166 1 83 . 1 1 9 9 THR HA H 1 3.902 0.013 . 1 . . . . . . . . 5166 1 84 . 1 1 9 9 THR HB H 1 4.139 0.006 . 1 . . . . . . . . 5166 1 85 . 1 1 9 9 THR HG21 H 1 1.332 0.030 . 1 . . . . . . . . 5166 1 86 . 1 1 9 9 THR HG22 H 1 1.332 0.030 . 1 . . . . . . . . 5166 1 87 . 1 1 9 9 THR HG23 H 1 1.332 0.030 . 1 . . . . . . . . 5166 1 88 . 1 1 9 9 THR N N 15 113.944 0.134 . 1 . . . . . . . . 5166 1 89 . 1 1 10 10 ASP CA C 13 58.469 0.073 . 1 . . . . . . . . 5166 1 90 . 1 1 10 10 ASP CB C 13 42.148 0.072 . 1 . . . . . . . . 5166 1 91 . 1 1 10 10 ASP H H 1 7.583 0.052 . 1 . . . . . . . . 5166 1 92 . 1 1 10 10 ASP HA H 1 4.447 0.013 . 1 . . . . . . . . 5166 1 93 . 1 1 10 10 ASP HB2 H 1 2.527 0.012 . 1 . . . . . . . . 5166 1 94 . 1 1 10 10 ASP HB3 H 1 2.864 0.013 . 1 . . . . . . . . 5166 1 95 . 1 1 10 10 ASP N N 15 122.302 0.104 . 1 . . . . . . . . 5166 1 96 . 1 1 11 11 TYR CA C 13 62.819 0.104 . 1 . . . . . . . . 5166 1 97 . 1 1 11 11 TYR CB C 13 39.398 0.054 . 1 . . . . . . . . 5166 1 98 . 1 1 11 11 TYR H H 1 7.946 0.066 . 1 . . . . . . . . 5166 1 99 . 1 1 11 11 TYR HA H 1 4.425 0.011 . 1 . . . . . . . . 5166 1 100 . 1 1 11 11 TYR HB2 H 1 3.009 0.016 . 1 . . . . . . . . 5166 1 101 . 1 1 11 11 TYR HB3 H 1 2.923 0.017 . 1 . . . . . . . . 5166 1 102 . 1 1 11 11 TYR HD1 H 1 7.192 0.057 . 1 . . . . . . . . 5166 1 103 . 1 1 11 11 TYR HE1 H 1 6.773 0.102 . 1 . . . . . . . . 5166 1 104 . 1 1 11 11 TYR N N 15 117.829 0.054 . 1 . . . . . . . . 5166 1 105 . 1 1 12 12 LEU CA C 13 58.858 0.082 . 1 . . . . . . . . 5166 1 106 . 1 1 12 12 LEU CB C 13 42.457 0.063 . 1 . . . . . . . . 5166 1 107 . 1 1 12 12 LEU CD1 C 13 25.459 0.103 . 1 . . . . . . . . 5166 1 108 . 1 1 12 12 LEU CD2 C 13 23.563 0.050 . 1 . . . . . . . . 5166 1 109 . 1 1 12 12 LEU CG C 13 27.811 0.026 . 1 . . . . . . . . 5166 1 110 . 1 1 12 12 LEU H H 1 9.095 0.052 . 1 . . . . . . . . 5166 1 111 . 1 1 12 12 LEU HA H 1 4.047 0.014 . 1 . . . . . . . . 5166 1 112 . 1 1 12 12 LEU HB2 H 1 1.413 0.005 . 1 . . . . . . . . 5166 1 113 . 1 1 12 12 LEU HB3 H 1 2.101 0.013 . 1 . . . . . . . . 5166 1 114 . 1 1 12 12 LEU HD11 H 1 0.499 0.009 . 1 . . . . . . . . 5166 1 115 . 1 1 12 12 LEU HD12 H 1 0.499 0.009 . 1 . . . . . . . . 5166 1 116 . 1 1 12 12 LEU HD13 H 1 0.499 0.009 . 1 . . . . . . . . 5166 1 117 . 1 1 12 12 LEU HD21 H 1 0.947 0.010 . 1 . . . . . . . . 5166 1 118 . 1 1 12 12 LEU HD22 H 1 0.947 0.010 . 1 . . . . . . . . 5166 1 119 . 1 1 12 12 LEU HD23 H 1 0.947 0.010 . 1 . . . . . . . . 5166 1 120 . 1 1 12 12 LEU HG H 1 1.502 0.010 . 1 . . . . . . . . 5166 1 121 . 1 1 12 12 LEU N N 15 122.347 0.096 . 1 . . . . . . . . 5166 1 122 . 1 1 13 13 MET CA C 13 58.668 0.098 . 1 . . . . . . . . 5166 1 123 . 1 1 13 13 MET CB C 13 32.268 0.087 . 1 . . . . . . . . 5166 1 124 . 1 1 13 13 MET CE C 13 18.087 0.074 . 1 . . . . . . . . 5166 1 125 . 1 1 13 13 MET CG C 13 32.813 0.050 . 1 . . . . . . . . 5166 1 126 . 1 1 13 13 MET H H 1 8.329 0.046 . 1 . . . . . . . . 5166 1 127 . 1 1 13 13 MET HA H 1 4.368 0.015 . 1 . . . . . . . . 5166 1 128 . 1 1 13 13 MET HB2 H 1 2.376 0.006 . 1 . . . . . . . . 5166 1 129 . 1 1 13 13 MET HB3 H 1 2.199 0.007 . 1 . . . . . . . . 5166 1 130 . 1 1 13 13 MET HE1 H 1 2.199 0.002 . 1 . . . . . . . . 5166 1 131 . 1 1 13 13 MET HE2 H 1 2.199 0.002 . 1 . . . . . . . . 5166 1 132 . 1 1 13 13 MET HE3 H 1 2.199 0.002 . 1 . . . . . . . . 5166 1 133 . 1 1 13 13 MET HG2 H 1 2.959 0.010 . 1 . . . . . . . . 5166 1 134 . 1 1 13 13 MET HG3 H 1 2.917 0.009 . 1 . . . . . . . . 5166 1 135 . 1 1 13 13 MET N N 15 116.612 0.078 . 1 . . . . . . . . 5166 1 136 . 1 1 14 14 ARG CA C 13 59.546 0.054 . 1 . . . . . . . . 5166 1 137 . 1 1 14 14 ARG CB C 13 30.581 0.036 . 1 . . . . . . . . 5166 1 138 . 1 1 14 14 ARG CD C 13 44.371 0.053 . 1 . . . . . . . . 5166 1 139 . 1 1 14 14 ARG CG C 13 28.080 0.000 . 1 . . . . . . . . 5166 1 140 . 1 1 14 14 ARG H H 1 7.297 0.055 . 1 . . . . . . . . 5166 1 141 . 1 1 14 14 ARG HA H 1 4.366 0.024 . 1 . . . . . . . . 5166 1 142 . 1 1 14 14 ARG HB2 H 1 2.308 0.007 . 1 . . . . . . . . 5166 1 143 . 1 1 14 14 ARG HB3 H 1 2.255 0.018 . 1 . . . . . . . . 5166 1 144 . 1 1 14 14 ARG HD3 H 1 3.302 0.030 . 1 . . . . . . . . 5166 1 145 . 1 1 14 14 ARG HG2 H 1 2.032 0.013 . 1 . . . . . . . . 5166 1 146 . 1 1 14 14 ARG N N 15 118.232 0.043 . 1 . . . . . . . . 5166 1 147 . 1 1 15 15 LEU CA C 13 57.292 0.021 . 1 . . . . . . . . 5166 1 148 . 1 1 15 15 LEU CB C 13 41.736 0.031 . 1 . . . . . . . . 5166 1 149 . 1 1 15 15 LEU CD1 C 13 25.815 0.062 . 1 . . . . . . . . 5166 1 150 . 1 1 15 15 LEU CD2 C 13 22.902 0.034 . 1 . . . . . . . . 5166 1 151 . 1 1 15 15 LEU CG C 13 26.403 0.111 . 1 . . . . . . . . 5166 1 152 . 1 1 15 15 LEU H H 1 8.580 0.052 . 1 . . . . . . . . 5166 1 153 . 1 1 15 15 LEU HA H 1 4.596 0.018 . 1 . . . . . . . . 5166 1 154 . 1 1 15 15 LEU HB2 H 1 1.545 0.019 . 1 . . . . . . . . 5166 1 155 . 1 1 15 15 LEU HB3 H 1 2.024 0.034 . 1 . . . . . . . . 5166 1 156 . 1 1 15 15 LEU HD11 H 1 0.604 0.014 . 1 . . . . . . . . 5166 1 157 . 1 1 15 15 LEU HD12 H 1 0.604 0.014 . 1 . . . . . . . . 5166 1 158 . 1 1 15 15 LEU HD13 H 1 0.604 0.014 . 1 . . . . . . . . 5166 1 159 . 1 1 15 15 LEU HD21 H 1 1.103 0.021 . 1 . . . . . . . . 5166 1 160 . 1 1 15 15 LEU HD22 H 1 1.103 0.021 . 1 . . . . . . . . 5166 1 161 . 1 1 15 15 LEU HD23 H 1 1.103 0.021 . 1 . . . . . . . . 5166 1 162 . 1 1 15 15 LEU HG H 1 2.223 0.014 . 1 . . . . . . . . 5166 1 163 . 1 1 15 15 LEU N N 15 120.748 0.047 . 1 . . . . . . . . 5166 1 164 . 1 1 16 16 ARG CA C 13 59.344 0.021 . 1 . . . . . . . . 5166 1 165 . 1 1 16 16 ARG CB C 13 29.690 0.013 . 1 . . . . . . . . 5166 1 166 . 1 1 16 16 ARG CD C 13 43.989 0.000 . 1 . . . . . . . . 5166 1 167 . 1 1 16 16 ARG CG C 13 30.202 0.000 . 1 . . . . . . . . 5166 1 168 . 1 1 16 16 ARG H H 1 8.517 0.025 . 1 . . . . . . . . 5166 1 169 . 1 1 16 16 ARG HA H 1 4.105 0.021 . 1 . . . . . . . . 5166 1 170 . 1 1 16 16 ARG N N 15 123.443 0.070 . 1 . . . . . . . . 5166 1 171 . 1 1 17 17 ARG CA C 13 57.691 0.078 . 1 . . . . . . . . 5166 1 172 . 1 1 17 17 ARG CB C 13 30.666 0.067 . 1 . . . . . . . . 5166 1 173 . 1 1 17 17 ARG CD C 13 44.060 0.078 . 1 . . . . . . . . 5166 1 174 . 1 1 17 17 ARG CG C 13 28.292 0.071 . 1 . . . . . . . . 5166 1 175 . 1 1 17 17 ARG H H 1 7.458 0.039 . 1 . . . . . . . . 5166 1 176 . 1 1 17 17 ARG HA H 1 4.408 0.012 . 1 . . . . . . . . 5166 1 177 . 1 1 17 17 ARG HB2 H 1 2.244 0.005 . 1 . . . . . . . . 5166 1 178 . 1 1 17 17 ARG HB3 H 1 2.065 0.028 . 1 . . . . . . . . 5166 1 179 . 1 1 17 17 ARG HD3 H 1 3.419 0.016 . 1 . . . . . . . . 5166 1 180 . 1 1 17 17 ARG HG2 H 1 1.978 0.008 . 1 . . . . . . . . 5166 1 181 . 1 1 17 17 ARG N N 15 115.999 0.091 . 1 . . . . . . . . 5166 1 182 . 1 1 18 18 CYS CA C 13 59.613 0.032 . 1 . . . . . . . . 5166 1 183 . 1 1 18 18 CYS CB C 13 28.019 0.061 . 1 . . . . . . . . 5166 1 184 . 1 1 18 18 CYS H H 1 7.840 0.044 . 1 . . . . . . . . 5166 1 185 . 1 1 18 18 CYS HA H 1 4.519 0.015 . 1 . . . . . . . . 5166 1 186 . 1 1 18 18 CYS HB2 H 1 3.402 0.015 . 1 . . . . . . . . 5166 1 187 . 1 1 18 18 CYS HB3 H 1 3.016 0.009 . 1 . . . . . . . . 5166 1 188 . 1 1 18 18 CYS N N 15 118.743 0.127 . 1 . . . . . . . . 5166 1 189 . 1 1 19 19 GLN CA C 13 56.786 0.049 . 1 . . . . . . . . 5166 1 190 . 1 1 19 19 GLN CB C 13 30.447 0.035 . 1 . . . . . . . . 5166 1 191 . 1 1 19 19 GLN CG C 13 34.237 0.150 . 1 . . . . . . . . 5166 1 192 . 1 1 19 19 GLN H H 1 8.353 0.000 . 1 . . . . . . . . 5166 1 193 . 1 1 19 19 GLN HA H 1 4.420 0.012 . 1 . . . . . . . . 5166 1 194 . 1 1 19 19 GLN HB2 H 1 2.147 0.018 . 1 . . . . . . . . 5166 1 195 . 1 1 19 19 GLN HE21 H 1 7.589 0.050 . 1 . . . . . . . . 5166 1 196 . 1 1 19 19 GLN HE22 H 1 6.867 0.048 . 1 . . . . . . . . 5166 1 197 . 1 1 19 19 GLN HG2 H 1 2.514 0.013 . 1 . . . . . . . . 5166 1 198 . 1 1 19 19 GLN HG3 H 1 2.608 0.021 . 1 . . . . . . . . 5166 1 199 . 1 1 19 19 GLN NE2 N 15 112.608 0.038 . 1 . . . . . . . . 5166 1 200 . 1 1 20 20 THR CA C 13 58.997 0.093 . 1 . . . . . . . . 5166 1 201 . 1 1 20 20 THR CB C 13 73.498 0.031 . 1 . . . . . . . . 5166 1 202 . 1 1 20 20 THR CG2 C 13 22.656 0.036 . 1 . . . . . . . . 5166 1 203 . 1 1 20 20 THR H H 1 7.331 0.032 . 1 . . . . . . . . 5166 1 204 . 1 1 20 20 THR HA H 1 4.990 0.022 . 1 . . . . . . . . 5166 1 205 . 1 1 20 20 THR HB H 1 4.807 0.019 . 1 . . . . . . . . 5166 1 206 . 1 1 20 20 THR HG21 H 1 1.394 0.009 . 1 . . . . . . . . 5166 1 207 . 1 1 20 20 THR HG22 H 1 1.394 0.009 . 1 . . . . . . . . 5166 1 208 . 1 1 20 20 THR HG23 H 1 1.394 0.009 . 1 . . . . . . . . 5166 1 209 . 1 1 20 20 THR N N 15 106.345 0.089 . 1 . . . . . . . . 5166 1 210 . 1 1 21 21 ILE CA C 13 65.761 0.059 . 1 . . . . . . . . 5166 1 211 . 1 1 21 21 ILE CB C 13 38.183 0.061 . 1 . . . . . . . . 5166 1 212 . 1 1 21 21 ILE CD1 C 13 13.603 0.132 . 1 . . . . . . . . 5166 1 213 . 1 1 21 21 ILE CG1 C 13 31.267 0.163 . 1 . . . . . . . . 5166 1 214 . 1 1 21 21 ILE CG2 C 13 17.984 0.069 . 1 . . . . . . . . 5166 1 215 . 1 1 21 21 ILE H H 1 9.293 0.056 . 1 . . . . . . . . 5166 1 216 . 1 1 21 21 ILE HA H 1 3.798 0.016 . 1 . . . . . . . . 5166 1 217 . 1 1 21 21 ILE HB H 1 2.008 0.014 . 1 . . . . . . . . 5166 1 218 . 1 1 21 21 ILE HD11 H 1 1.029 0.005 . 1 . . . . . . . . 5166 1 219 . 1 1 21 21 ILE HD12 H 1 1.029 0.005 . 1 . . . . . . . . 5166 1 220 . 1 1 21 21 ILE HD13 H 1 1.029 0.005 . 1 . . . . . . . . 5166 1 221 . 1 1 21 21 ILE HG12 H 1 1.163 0.020 . 1 . . . . . . . . 5166 1 222 . 1 1 21 21 ILE HG13 H 1 1.894 0.008 . 1 . . . . . . . . 5166 1 223 . 1 1 21 21 ILE HG21 H 1 1.074 0.018 . 1 . . . . . . . . 5166 1 224 . 1 1 21 21 ILE HG22 H 1 1.074 0.018 . 1 . . . . . . . . 5166 1 225 . 1 1 21 21 ILE HG23 H 1 1.074 0.018 . 1 . . . . . . . . 5166 1 226 . 1 1 21 21 ILE N N 15 124.698 0.096 . 1 . . . . . . . . 5166 1 227 . 1 1 22 22 ASP CA C 13 58.036 0.039 . 1 . . . . . . . . 5166 1 228 . 1 1 22 22 ASP CB C 13 41.371 0.152 . 1 . . . . . . . . 5166 1 229 . 1 1 22 22 ASP H H 1 8.520 0.038 . 1 . . . . . . . . 5166 1 230 . 1 1 22 22 ASP HA H 1 4.567 0.016 . 1 . . . . . . . . 5166 1 231 . 1 1 22 22 ASP HB2 H 1 2.798 0.019 . 1 . . . . . . . . 5166 1 232 . 1 1 22 22 ASP N N 15 119.083 0.109 . 1 . . . . . . . . 5166 1 233 . 1 1 23 23 THR CA C 13 66.595 0.079 . 1 . . . . . . . . 5166 1 234 . 1 1 23 23 THR CB C 13 69.472 0.097 . 1 . . . . . . . . 5166 1 235 . 1 1 23 23 THR CG2 C 13 23.667 0.074 . 1 . . . . . . . . 5166 1 236 . 1 1 23 23 THR H H 1 7.832 0.036 . 1 . . . . . . . . 5166 1 237 . 1 1 23 23 THR HA H 1 4.177 0.016 . 1 . . . . . . . . 5166 1 238 . 1 1 23 23 THR HB H 1 4.396 0.009 . 1 . . . . . . . . 5166 1 239 . 1 1 23 23 THR HG21 H 1 1.565 0.018 . 1 . . . . . . . . 5166 1 240 . 1 1 23 23 THR HG22 H 1 1.565 0.018 . 1 . . . . . . . . 5166 1 241 . 1 1 23 23 THR HG23 H 1 1.565 0.018 . 1 . . . . . . . . 5166 1 242 . 1 1 23 23 THR N N 15 114.258 0.102 . 1 . . . . . . . . 5166 1 243 . 1 1 24 24 LEU CA C 13 59.123 0.059 . 1 . . . . . . . . 5166 1 244 . 1 1 24 24 LEU CB C 13 42.423 0.044 . 1 . . . . . . . . 5166 1 245 . 1 1 24 24 LEU CD1 C 13 27.162 0.119 . 1 . . . . . . . . 5166 1 246 . 1 1 24 24 LEU CD2 C 13 25.478 0.032 . 1 . . . . . . . . 5166 1 247 . 1 1 24 24 LEU CG C 13 27.477 0.055 . 1 . . . . . . . . 5166 1 248 . 1 1 24 24 LEU H H 1 7.955 0.037 . 1 . . . . . . . . 5166 1 249 . 1 1 24 24 LEU HA H 1 4.645 0.012 . 1 . . . . . . . . 5166 1 250 . 1 1 24 24 LEU HB2 H 1 2.437 0.011 . 1 . . . . . . . . 5166 1 251 . 1 1 24 24 LEU HB3 H 1 1.430 0.008 . 1 . . . . . . . . 5166 1 252 . 1 1 24 24 LEU HD11 H 1 1.122 0.008 . 1 . . . . . . . . 5166 1 253 . 1 1 24 24 LEU HD12 H 1 1.122 0.008 . 1 . . . . . . . . 5166 1 254 . 1 1 24 24 LEU HD13 H 1 1.122 0.008 . 1 . . . . . . . . 5166 1 255 . 1 1 24 24 LEU HD21 H 1 1.209 0.007 . 1 . . . . . . . . 5166 1 256 . 1 1 24 24 LEU HD22 H 1 1.209 0.007 . 1 . . . . . . . . 5166 1 257 . 1 1 24 24 LEU HD23 H 1 1.209 0.007 . 1 . . . . . . . . 5166 1 258 . 1 1 24 24 LEU HG H 1 1.881 0.007 . 1 . . . . . . . . 5166 1 259 . 1 1 24 24 LEU N N 15 124.247 0.076 . 1 . . . . . . . . 5166 1 260 . 1 1 25 25 GLU CA C 13 60.757 0.107 . 1 . . . . . . . . 5166 1 261 . 1 1 25 25 GLU CB C 13 29.885 0.039 . 1 . . . . . . . . 5166 1 262 . 1 1 25 25 GLU CG C 13 37.432 0.118 . 1 . . . . . . . . 5166 1 263 . 1 1 25 25 GLU H H 1 8.978 0.052 . 1 . . . . . . . . 5166 1 264 . 1 1 25 25 GLU HA H 1 4.108 0.011 . 1 . . . . . . . . 5166 1 265 . 1 1 25 25 GLU HB2 H 1 2.411 0.008 . 1 . . . . . . . . 5166 1 266 . 1 1 25 25 GLU HB3 H 1 2.247 0.037 . 1 . . . . . . . . 5166 1 267 . 1 1 25 25 GLU HG2 H 1 2.381 0.011 . 1 . . . . . . . . 5166 1 268 . 1 1 25 25 GLU HG3 H 1 2.752 0.015 . 1 . . . . . . . . 5166 1 269 . 1 1 25 25 GLU N N 15 118.138 0.076 . 1 . . . . . . . . 5166 1 270 . 1 1 26 26 ARG CA C 13 59.949 0.103 . 1 . . . . . . . . 5166 1 271 . 1 1 26 26 ARG CB C 13 30.777 0.050 . 1 . . . . . . . . 5166 1 272 . 1 1 26 26 ARG CD C 13 44.091 0.116 . 1 . . . . . . . . 5166 1 273 . 1 1 26 26 ARG CG C 13 28.157 0.194 . 1 . . . . . . . . 5166 1 274 . 1 1 26 26 ARG H H 1 7.709 0.041 . 1 . . . . . . . . 5166 1 275 . 1 1 26 26 ARG HA H 1 4.328 0.015 . 1 . . . . . . . . 5166 1 276 . 1 1 26 26 ARG HB2 H 1 2.170 0.016 . 1 . . . . . . . . 5166 1 277 . 1 1 26 26 ARG HB3 H 1 2.215 0.002 . 1 . . . . . . . . 5166 1 278 . 1 1 26 26 ARG HD3 H 1 3.382 0.021 . 1 . . . . . . . . 5166 1 279 . 1 1 26 26 ARG HG2 H 1 2.039 0.009 . 1 . . . . . . . . 5166 1 280 . 1 1 26 26 ARG HG3 H 1 1.913 0.000 . 1 . . . . . . . . 5166 1 281 . 1 1 26 26 ARG N N 15 119.878 0.076 . 1 . . . . . . . . 5166 1 282 . 1 1 27 27 VAL CA C 13 67.308 0.076 . 1 . . . . . . . . 5166 1 283 . 1 1 27 27 VAL CB C 13 32.416 0.104 . 1 . . . . . . . . 5166 1 284 . 1 1 27 27 VAL CG1 C 13 22.874 0.044 . 1 . . . . . . . . 5166 1 285 . 1 1 27 27 VAL CG2 C 13 24.567 0.069 . 1 . . . . . . . . 5166 1 286 . 1 1 27 27 VAL H H 1 8.206 0.034 . 1 . . . . . . . . 5166 1 287 . 1 1 27 27 VAL HA H 1 3.884 0.022 . 1 . . . . . . . . 5166 1 288 . 1 1 27 27 VAL HB H 1 2.510 0.020 . 1 . . . . . . . . 5166 1 289 . 1 1 27 27 VAL HG11 H 1 1.154 0.014 . 1 . . . . . . . . 5166 1 290 . 1 1 27 27 VAL HG12 H 1 1.154 0.014 . 1 . . . . . . . . 5166 1 291 . 1 1 27 27 VAL HG13 H 1 1.154 0.014 . 1 . . . . . . . . 5166 1 292 . 1 1 27 27 VAL HG21 H 1 1.231 0.015 . 1 . . . . . . . . 5166 1 293 . 1 1 27 27 VAL HG22 H 1 1.231 0.015 . 1 . . . . . . . . 5166 1 294 . 1 1 27 27 VAL HG23 H 1 1.231 0.015 . 1 . . . . . . . . 5166 1 295 . 1 1 27 27 VAL N N 15 122.878 0.056 . 1 . . . . . . . . 5166 1 296 . 1 1 28 28 ILE CA C 13 67.227 0.076 . 1 . . . . . . . . 5166 1 297 . 1 1 28 28 ILE CB C 13 38.835 0.058 . 1 . . . . . . . . 5166 1 298 . 1 1 28 28 ILE CD1 C 13 15.715 0.061 . 1 . . . . . . . . 5166 1 299 . 1 1 28 28 ILE CG1 C 13 29.485 0.062 . 1 . . . . . . . . 5166 1 300 . 1 1 28 28 ILE CG2 C 13 18.270 0.096 . 1 . . . . . . . . 5166 1 301 . 1 1 28 28 ILE H H 1 8.955 0.059 . 1 . . . . . . . . 5166 1 302 . 1 1 28 28 ILE HA H 1 3.963 0.021 . 1 . . . . . . . . 5166 1 303 . 1 1 28 28 ILE HB H 1 2.225 0.022 . 1 . . . . . . . . 5166 1 304 . 1 1 28 28 ILE HD11 H 1 1.057 0.013 . 1 . . . . . . . . 5166 1 305 . 1 1 28 28 ILE HD12 H 1 1.057 0.013 . 1 . . . . . . . . 5166 1 306 . 1 1 28 28 ILE HD13 H 1 1.057 0.013 . 1 . . . . . . . . 5166 1 307 . 1 1 28 28 ILE HG12 H 1 1.078 0.012 . 1 . . . . . . . . 5166 1 308 . 1 1 28 28 ILE HG13 H 1 1.124 0.036 . 1 . . . . . . . . 5166 1 309 . 1 1 28 28 ILE HG21 H 1 1.250 0.006 . 1 . . . . . . . . 5166 1 310 . 1 1 28 28 ILE HG22 H 1 1.250 0.006 . 1 . . . . . . . . 5166 1 311 . 1 1 28 28 ILE HG23 H 1 1.250 0.006 . 1 . . . . . . . . 5166 1 312 . 1 1 28 28 ILE N N 15 124.129 0.049 . 1 . . . . . . . . 5166 1 313 . 1 1 29 29 GLU CA C 13 59.863 0.025 . 1 . . . . . . . . 5166 1 314 . 1 1 29 29 GLU CB C 13 30.016 0.048 . 1 . . . . . . . . 5166 1 315 . 1 1 29 29 GLU CG C 13 36.475 0.086 . 1 . . . . . . . . 5166 1 316 . 1 1 29 29 GLU H H 1 7.980 0.037 . 1 . . . . . . . . 5166 1 317 . 1 1 29 29 GLU HA H 1 4.082 0.012 . 1 . . . . . . . . 5166 1 318 . 1 1 29 29 GLU HB2 H 1 2.312 0.020 . 1 . . . . . . . . 5166 1 319 . 1 1 29 29 GLU HG2 H 1 2.563 0.015 . 1 . . . . . . . . 5166 1 320 . 1 1 29 29 GLU N N 15 118.666 0.093 . 1 . . . . . . . . 5166 1 321 . 1 1 30 30 LYS CA C 13 59.253 0.083 . 1 . . . . . . . . 5166 1 322 . 1 1 30 30 LYS CB C 13 33.470 0.100 . 1 . . . . . . . . 5166 1 323 . 1 1 30 30 LYS CD C 13 30.420 0.000 . 1 . . . . . . . . 5166 1 324 . 1 1 30 30 LYS CE C 13 42.734 0.000 . 1 . . . . . . . . 5166 1 325 . 1 1 30 30 LYS CG C 13 25.429 0.000 . 1 . . . . . . . . 5166 1 326 . 1 1 30 30 LYS H H 1 7.670 0.041 . 1 . . . . . . . . 5166 1 327 . 1 1 30 30 LYS HA H 1 4.313 0.012 . 1 . . . . . . . . 5166 1 328 . 1 1 30 30 LYS HB2 H 1 2.067 0.018 . 1 . . . . . . . . 5166 1 329 . 1 1 30 30 LYS HD2 H 1 1.645 0.011 . 1 . . . . . . . . 5166 1 330 . 1 1 30 30 LYS HG2 H 1 1.571 0.016 . 1 . . . . . . . . 5166 1 331 . 1 1 30 30 LYS HG3 H 1 1.621 0.000 . 1 . . . . . . . . 5166 1 332 . 1 1 30 30 LYS N N 15 117.031 0.051 . 1 . . . . . . . . 5166 1 333 . 1 1 31 31 ASN CA C 13 57.024 0.035 . 1 . . . . . . . . 5166 1 334 . 1 1 31 31 ASN CB C 13 39.603 0.115 . 1 . . . . . . . . 5166 1 335 . 1 1 31 31 ASN H H 1 7.966 0.075 . 1 . . . . . . . . 5166 1 336 . 1 1 31 31 ASN HA H 1 4.281 0.021 . 1 . . . . . . . . 5166 1 337 . 1 1 31 31 ASN HB2 H 1 2.143 0.013 . 1 . . . . . . . . 5166 1 338 . 1 1 31 31 ASN HB3 H 1 1.564 0.010 . 1 . . . . . . . . 5166 1 339 . 1 1 31 31 ASN N N 15 117.227 0.031 . 1 . . . . . . . . 5166 1 340 . 1 1 32 32 LYS CA C 13 59.866 0.038 . 1 . . . . . . . . 5166 1 341 . 1 1 32 32 LYS CB C 13 32.343 0.059 . 1 . . . . . . . . 5166 1 342 . 1 1 32 32 LYS CD C 13 30.461 0.012 . 1 . . . . . . . . 5166 1 343 . 1 1 32 32 LYS CE C 13 42.620 0.043 . 1 . . . . . . . . 5166 1 344 . 1 1 32 32 LYS CG C 13 25.019 0.000 . 1 . . . . . . . . 5166 1 345 . 1 1 32 32 LYS H H 1 8.333 0.049 . 1 . . . . . . . . 5166 1 346 . 1 1 32 32 LYS HA H 1 3.943 0.017 . 1 . . . . . . . . 5166 1 347 . 1 1 32 32 LYS HB2 H 1 1.763 0.025 . 1 . . . . . . . . 5166 1 348 . 1 1 32 32 LYS HD2 H 1 1.709 0.005 . 1 . . . . . . . . 5166 1 349 . 1 1 32 32 LYS HE2 H 1 3.029 0.024 . 1 . . . . . . . . 5166 1 350 . 1 1 32 32 LYS HG2 H 1 1.260 0.014 . 1 . . . . . . . . 5166 1 351 . 1 1 32 32 LYS N N 15 120.050 0.061 . 1 . . . . . . . . 5166 1 352 . 1 1 33 33 TYR CA C 13 59.258 0.052 . 1 . . . . . . . . 5166 1 353 . 1 1 33 33 TYR CB C 13 39.148 0.043 . 1 . . . . . . . . 5166 1 354 . 1 1 33 33 TYR H H 1 7.116 0.040 . 1 . . . . . . . . 5166 1 355 . 1 1 33 33 TYR HA H 1 4.717 0.016 . 1 . . . . . . . . 5166 1 356 . 1 1 33 33 TYR HB2 H 1 3.022 0.016 . 1 . . . . . . . . 5166 1 357 . 1 1 33 33 TYR HB3 H 1 3.439 0.016 . 1 . . . . . . . . 5166 1 358 . 1 1 33 33 TYR HD1 H 1 7.056 0.000 . 1 . . . . . . . . 5166 1 359 . 1 1 33 33 TYR N N 15 114.984 0.140 . 1 . . . . . . . . 5166 1 360 . 1 1 34 34 GLU CA C 13 57.342 0.052 . 1 . . . . . . . . 5166 1 361 . 1 1 34 34 GLU CB C 13 32.711 0.029 . 1 . . . . . . . . 5166 1 362 . 1 1 34 34 GLU CG C 13 36.658 0.064 . 1 . . . . . . . . 5166 1 363 . 1 1 34 34 GLU H H 1 7.545 0.050 . 1 . . . . . . . . 5166 1 364 . 1 1 34 34 GLU HA H 1 4.506 0.016 . 1 . . . . . . . . 5166 1 365 . 1 1 34 34 GLU HB2 H 1 1.947 0.012 . 1 . . . . . . . . 5166 1 366 . 1 1 34 34 GLU HG2 H 1 2.311 0.024 . 1 . . . . . . . . 5166 1 367 . 1 1 34 34 GLU HG3 H 1 2.478 0.019 . 1 . . . . . . . . 5166 1 368 . 1 1 34 34 GLU N N 15 118.005 0.052 . 1 . . . . . . . . 5166 1 369 . 1 1 35 35 LEU CA C 13 54.753 0.043 . 1 . . . . . . . . 5166 1 370 . 1 1 35 35 LEU CB C 13 43.854 0.033 . 1 . . . . . . . . 5166 1 371 . 1 1 35 35 LEU CD1 C 13 26.220 0.063 . 1 . . . . . . . . 5166 1 372 . 1 1 35 35 LEU CD2 C 13 22.925 0.057 . 1 . . . . . . . . 5166 1 373 . 1 1 35 35 LEU CG C 13 27.115 0.205 . 1 . . . . . . . . 5166 1 374 . 1 1 35 35 LEU H H 1 7.518 0.073 . 1 . . . . . . . . 5166 1 375 . 1 1 35 35 LEU HA H 1 4.649 0.009 . 1 . . . . . . . . 5166 1 376 . 1 1 35 35 LEU HB2 H 1 1.636 0.022 . 1 . . . . . . . . 5166 1 377 . 1 1 35 35 LEU HB3 H 1 1.493 0.015 . 1 . . . . . . . . 5166 1 378 . 1 1 35 35 LEU HD11 H 1 0.413 0.010 . 1 . . . . . . . . 5166 1 379 . 1 1 35 35 LEU HD12 H 1 0.413 0.010 . 1 . . . . . . . . 5166 1 380 . 1 1 35 35 LEU HD13 H 1 0.413 0.010 . 1 . . . . . . . . 5166 1 381 . 1 1 35 35 LEU HD21 H 1 0.874 0.024 . 1 . . . . . . . . 5166 1 382 . 1 1 35 35 LEU HD22 H 1 0.874 0.024 . 1 . . . . . . . . 5166 1 383 . 1 1 35 35 LEU HD23 H 1 0.874 0.024 . 1 . . . . . . . . 5166 1 384 . 1 1 35 35 LEU HG H 1 1.767 0.011 . 1 . . . . . . . . 5166 1 385 . 1 1 35 35 LEU N N 15 119.504 0.076 . 1 . . . . . . . . 5166 1 386 . 1 1 36 36 SER CA C 13 58.216 0.030 . 1 . . . . . . . . 5166 1 387 . 1 1 36 36 SER CB C 13 65.420 0.065 . 1 . . . . . . . . 5166 1 388 . 1 1 36 36 SER H H 1 8.747 0.040 . 1 . . . . . . . . 5166 1 389 . 1 1 36 36 SER HA H 1 4.675 0.015 . 1 . . . . . . . . 5166 1 390 . 1 1 36 36 SER HB2 H 1 4.351 0.007 . 1 . . . . . . . . 5166 1 391 . 1 1 36 36 SER HB3 H 1 4.159 0.008 . 1 . . . . . . . . 5166 1 392 . 1 1 36 36 SER N N 15 116.991 0.248 . 1 . . . . . . . . 5166 1 393 . 1 1 37 37 ASP CA C 13 58.575 0.069 . 1 . . . . . . . . 5166 1 394 . 1 1 37 37 ASP CB C 13 40.730 0.001 . 1 . . . . . . . . 5166 1 395 . 1 1 37 37 ASP H H 1 8.894 0.007 . 1 . . . . . . . . 5166 1 396 . 1 1 37 37 ASP HA H 1 4.439 0.010 . 1 . . . . . . . . 5166 1 397 . 1 1 37 37 ASP HB2 H 1 2.843 0.012 . 1 . . . . . . . . 5166 1 398 . 1 1 37 37 ASP N N 15 121.559 0.018 . 1 . . . . . . . . 5166 1 399 . 1 1 38 38 ASN CA C 13 56.643 0.099 . 1 . . . . . . . . 5166 1 400 . 1 1 38 38 ASN CB C 13 38.639 0.062 . 1 . . . . . . . . 5166 1 401 . 1 1 38 38 ASN H H 1 8.739 0.000 . 1 . . . . . . . . 5166 1 402 . 1 1 38 38 ASN HA H 1 4.654 0.018 . 1 . . . . . . . . 5166 1 403 . 1 1 38 38 ASN HB2 H 1 2.955 0.011 . 1 . . . . . . . . 5166 1 404 . 1 1 39 39 GLU CA C 13 59.187 0.085 . 1 . . . . . . . . 5166 1 405 . 1 1 39 39 GLU CB C 13 31.381 0.051 . 1 . . . . . . . . 5166 1 406 . 1 1 39 39 GLU CG C 13 37.658 0.122 . 1 . . . . . . . . 5166 1 407 . 1 1 39 39 GLU H H 1 7.684 0.042 . 1 . . . . . . . . 5166 1 408 . 1 1 39 39 GLU HA H 1 4.340 0.016 . 1 . . . . . . . . 5166 1 409 . 1 1 39 39 GLU HB2 H 1 2.382 0.015 . 1 . . . . . . . . 5166 1 410 . 1 1 39 39 GLU HG2 H 1 2.535 0.012 . 1 . . . . . . . . 5166 1 411 . 1 1 39 39 GLU N N 15 120.909 0.072 . 1 . . . . . . . . 5166 1 412 . 1 1 40 40 LEU CA C 13 57.918 0.069 . 1 . . . . . . . . 5166 1 413 . 1 1 40 40 LEU CB C 13 41.772 0.053 . 1 . . . . . . . . 5166 1 414 . 1 1 40 40 LEU CD1 C 13 24.703 0.086 . 1 . . . . . . . . 5166 1 415 . 1 1 40 40 LEU CD2 C 13 25.107 0.028 . 1 . . . . . . . . 5166 1 416 . 1 1 40 40 LEU CG C 13 27.128 0.136 . 1 . . . . . . . . 5166 1 417 . 1 1 40 40 LEU H H 1 8.613 0.049 . 1 . . . . . . . . 5166 1 418 . 1 1 40 40 LEU HA H 1 3.864 0.019 . 1 . . . . . . . . 5166 1 419 . 1 1 40 40 LEU HB2 H 1 1.695 0.004 . 1 . . . . . . . . 5166 1 420 . 1 1 40 40 LEU HB3 H 1 1.612 0.016 . 1 . . . . . . . . 5166 1 421 . 1 1 40 40 LEU HD11 H 1 0.797 0.024 . 1 . . . . . . . . 5166 1 422 . 1 1 40 40 LEU HD12 H 1 0.797 0.024 . 1 . . . . . . . . 5166 1 423 . 1 1 40 40 LEU HD13 H 1 0.797 0.024 . 1 . . . . . . . . 5166 1 424 . 1 1 40 40 LEU HD21 H 1 0.862 0.004 . 1 . . . . . . . . 5166 1 425 . 1 1 40 40 LEU HD22 H 1 0.862 0.004 . 1 . . . . . . . . 5166 1 426 . 1 1 40 40 LEU HD23 H 1 0.862 0.004 . 1 . . . . . . . . 5166 1 427 . 1 1 40 40 LEU HG H 1 1.512 0.006 . 1 . . . . . . . . 5166 1 428 . 1 1 40 40 LEU N N 15 120.797 0.074 . 1 . . . . . . . . 5166 1 429 . 1 1 41 41 ALA CA C 13 56.005 0.025 . 1 . . . . . . . . 5166 1 430 . 1 1 41 41 ALA CB C 13 18.697 0.073 . 1 . . . . . . . . 5166 1 431 . 1 1 41 41 ALA H H 1 7.590 0.053 . 1 . . . . . . . . 5166 1 432 . 1 1 41 41 ALA HA H 1 4.356 0.012 . 1 . . . . . . . . 5166 1 433 . 1 1 41 41 ALA HB1 H 1 1.684 0.011 . 1 . . . . . . . . 5166 1 434 . 1 1 41 41 ALA HB2 H 1 1.684 0.011 . 1 . . . . . . . . 5166 1 435 . 1 1 41 41 ALA HB3 H 1 1.684 0.011 . 1 . . . . . . . . 5166 1 436 . 1 1 41 41 ALA N N 15 119.246 0.049 . 1 . . . . . . . . 5166 1 437 . 1 1 42 42 VAL CA C 13 66.283 0.064 . 1 . . . . . . . . 5166 1 438 . 1 1 42 42 VAL CB C 13 32.435 0.071 . 1 . . . . . . . . 5166 1 439 . 1 1 42 42 VAL CG1 C 13 22.443 0.109 . 1 . . . . . . . . 5166 1 440 . 1 1 42 42 VAL H H 1 7.346 0.042 . 1 . . . . . . . . 5166 1 441 . 1 1 42 42 VAL HA H 1 3.937 0.017 . 1 . . . . . . . . 5166 1 442 . 1 1 42 42 VAL HB H 1 2.499 0.011 . 1 . . . . . . . . 5166 1 443 . 1 1 42 42 VAL HG11 H 1 1.303 0.013 . 1 . . . . . . . . 5166 1 444 . 1 1 42 42 VAL HG12 H 1 1.303 0.013 . 1 . . . . . . . . 5166 1 445 . 1 1 42 42 VAL HG13 H 1 1.303 0.013 . 1 . . . . . . . . 5166 1 446 . 1 1 42 42 VAL HG21 H 1 1.358 0.018 . 1 . . . . . . . . 5166 1 447 . 1 1 42 42 VAL HG22 H 1 1.358 0.018 . 1 . . . . . . . . 5166 1 448 . 1 1 42 42 VAL HG23 H 1 1.358 0.018 . 1 . . . . . . . . 5166 1 449 . 1 1 42 42 VAL N N 15 119.438 0.087 . 1 . . . . . . . . 5166 1 450 . 1 1 43 43 PHE CA C 13 62.656 0.099 . 1 . . . . . . . . 5166 1 451 . 1 1 43 43 PHE CB C 13 39.432 0.120 . 1 . . . . . . . . 5166 1 452 . 1 1 43 43 PHE H H 1 8.545 0.047 . 1 . . . . . . . . 5166 1 453 . 1 1 43 43 PHE HA H 1 3.386 0.010 . 1 . . . . . . . . 5166 1 454 . 1 1 43 43 PHE HB2 H 1 2.801 0.014 . 1 . . . . . . . . 5166 1 455 . 1 1 43 43 PHE HB3 H 1 2.085 0.012 . 1 . . . . . . . . 5166 1 456 . 1 1 43 43 PHE HD1 H 1 6.642 0.019 . 1 . . . . . . . . 5166 1 457 . 1 1 43 43 PHE HE1 H 1 7.232 0.006 . 1 . . . . . . . . 5166 1 458 . 1 1 43 43 PHE N N 15 124.099 0.126 . 1 . . . . . . . . 5166 1 459 . 1 1 44 44 TYR CA C 13 60.327 0.169 . 1 . . . . . . . . 5166 1 460 . 1 1 44 44 TYR CB C 13 37.341 0.085 . 1 . . . . . . . . 5166 1 461 . 1 1 44 44 TYR H H 1 9.421 0.056 . 1 . . . . . . . . 5166 1 462 . 1 1 44 44 TYR HA H 1 4.305 0.009 . 1 . . . . . . . . 5166 1 463 . 1 1 44 44 TYR HB2 H 1 3.173 0.015 . 1 . . . . . . . . 5166 1 464 . 1 1 44 44 TYR HB3 H 1 3.257 0.017 . 1 . . . . . . . . 5166 1 465 . 1 1 44 44 TYR HD1 H 1 7.241 0.014 . 1 . . . . . . . . 5166 1 466 . 1 1 44 44 TYR HE1 H 1 6.856 0.014 . 1 . . . . . . . . 5166 1 467 . 1 1 44 44 TYR N N 15 119.233 0.124 . 1 . . . . . . . . 5166 1 468 . 1 1 45 45 SER CA C 13 62.242 0.123 . 1 . . . . . . . . 5166 1 469 . 1 1 45 45 SER CB C 13 63.403 0.086 . 1 . . . . . . . . 5166 1 470 . 1 1 45 45 SER H H 1 7.659 0.045 . 1 . . . . . . . . 5166 1 471 . 1 1 45 45 SER HA H 1 4.584 0.019 . 1 . . . . . . . . 5166 1 472 . 1 1 45 45 SER HB2 H 1 4.275 0.010 . 1 . . . . . . . . 5166 1 473 . 1 1 45 45 SER N N 15 115.833 0.129 . 1 . . . . . . . . 5166 1 474 . 1 1 46 46 ALA CA C 13 55.347 0.043 . 1 . . . . . . . . 5166 1 475 . 1 1 46 46 ALA CB C 13 20.165 0.041 . 1 . . . . . . . . 5166 1 476 . 1 1 46 46 ALA H H 1 7.644 0.043 . 1 . . . . . . . . 5166 1 477 . 1 1 46 46 ALA HA H 1 4.173 0.029 . 1 . . . . . . . . 5166 1 478 . 1 1 46 46 ALA HB1 H 1 1.600 0.009 . 1 . . . . . . . . 5166 1 479 . 1 1 46 46 ALA HB2 H 1 1.600 0.009 . 1 . . . . . . . . 5166 1 480 . 1 1 46 46 ALA HB3 H 1 1.600 0.009 . 1 . . . . . . . . 5166 1 481 . 1 1 46 46 ALA N N 15 126.666 0.133 . 1 . . . . . . . . 5166 1 482 . 1 1 47 47 ALA CA C 13 56.025 0.050 . 1 . . . . . . . . 5166 1 483 . 1 1 47 47 ALA CB C 13 17.611 0.045 . 1 . . . . . . . . 5166 1 484 . 1 1 47 47 ALA H H 1 8.779 0.047 . 1 . . . . . . . . 5166 1 485 . 1 1 47 47 ALA HA H 1 3.872 0.013 . 1 . . . . . . . . 5166 1 486 . 1 1 47 47 ALA HB1 H 1 1.246 0.008 . 1 . . . . . . . . 5166 1 487 . 1 1 47 47 ALA HB2 H 1 1.246 0.008 . 1 . . . . . . . . 5166 1 488 . 1 1 47 47 ALA HB3 H 1 1.246 0.008 . 1 . . . . . . . . 5166 1 489 . 1 1 47 47 ALA N N 15 123.736 0.065 . 1 . . . . . . . . 5166 1 490 . 1 1 48 48 ASP CA C 13 57.871 0.030 . 1 . . . . . . . . 5166 1 491 . 1 1 48 48 ASP CB C 13 40.785 0.056 . 1 . . . . . . . . 5166 1 492 . 1 1 48 48 ASP H H 1 8.719 0.045 . 1 . . . . . . . . 5166 1 493 . 1 1 48 48 ASP HA H 1 4.666 0.020 . 1 . . . . . . . . 5166 1 494 . 1 1 48 48 ASP HB2 H 1 2.941 0.025 . 1 . . . . . . . . 5166 1 495 . 1 1 48 48 ASP HB3 H 1 3.010 0.000 . 1 . . . . . . . . 5166 1 496 . 1 1 48 48 ASP N N 15 120.797 0.083 . 1 . . . . . . . . 5166 1 497 . 1 1 49 49 HIS CA C 13 59.552 0.067 . 1 . . . . . . . . 5166 1 498 . 1 1 49 49 HIS CB C 13 32.381 0.077 . 1 . . . . . . . . 5166 1 499 . 1 1 49 49 HIS H H 1 7.403 0.044 . 1 . . . . . . . . 5166 1 500 . 1 1 49 49 HIS HA H 1 4.200 0.017 . 1 . . . . . . . . 5166 1 501 . 1 1 49 49 HIS HB2 H 1 3.330 0.012 . 1 . . . . . . . . 5166 1 502 . 1 1 49 49 HIS HB3 H 1 3.805 0.011 . 1 . . . . . . . . 5166 1 503 . 1 1 49 49 HIS N N 15 120.671 0.118 . 1 . . . . . . . . 5166 1 504 . 1 1 50 50 ARG CA C 13 57.473 0.129 . 1 . . . . . . . . 5166 1 505 . 1 1 50 50 ARG CB C 13 28.979 0.051 . 1 . . . . . . . . 5166 1 506 . 1 1 50 50 ARG CD C 13 43.876 0.029 . 1 . . . . . . . . 5166 1 507 . 1 1 50 50 ARG H H 1 8.953 0.066 . 1 . . . . . . . . 5166 1 508 . 1 1 50 50 ARG HA H 1 4.450 0.009 . 1 . . . . . . . . 5166 1 509 . 1 1 50 50 ARG HB2 H 1 2.266 0.006 . 1 . . . . . . . . 5166 1 510 . 1 1 50 50 ARG HD2 H 1 3.119 0.006 . 1 . . . . . . . . 5166 1 511 . 1 1 50 50 ARG HD3 H 1 3.205 0.002 . 1 . . . . . . . . 5166 1 512 . 1 1 50 50 ARG HG2 H 1 1.824 0.027 . 1 . . . . . . . . 5166 1 513 . 1 1 50 50 ARG N N 15 119.330 0.094 . 1 . . . . . . . . 5166 1 514 . 1 1 51 51 LEU CA C 13 59.107 0.061 . 1 . . . . . . . . 5166 1 515 . 1 1 51 51 LEU CB C 13 41.891 0.066 . 1 . . . . . . . . 5166 1 516 . 1 1 51 51 LEU CD1 C 13 26.099 0.066 . 1 . . . . . . . . 5166 1 517 . 1 1 51 51 LEU CD2 C 13 24.120 0.030 . 1 . . . . . . . . 5166 1 518 . 1 1 51 51 LEU CG C 13 28.076 0.011 . 1 . . . . . . . . 5166 1 519 . 1 1 51 51 LEU H H 1 8.924 0.042 . 1 . . . . . . . . 5166 1 520 . 1 1 51 51 LEU HA H 1 4.118 0.010 . 1 . . . . . . . . 5166 1 521 . 1 1 51 51 LEU HB2 H 1 1.839 0.014 . 1 . . . . . . . . 5166 1 522 . 1 1 51 51 LEU HB3 H 1 2.366 0.011 . 1 . . . . . . . . 5166 1 523 . 1 1 51 51 LEU HD11 H 1 1.114 0.023 . 1 . . . . . . . . 5166 1 524 . 1 1 51 51 LEU HD12 H 1 1.114 0.023 . 1 . . . . . . . . 5166 1 525 . 1 1 51 51 LEU HD13 H 1 1.114 0.023 . 1 . . . . . . . . 5166 1 526 . 1 1 51 51 LEU HD21 H 1 1.106 0.013 . 1 . . . . . . . . 5166 1 527 . 1 1 51 51 LEU HD22 H 1 1.106 0.013 . 1 . . . . . . . . 5166 1 528 . 1 1 51 51 LEU HD23 H 1 1.106 0.013 . 1 . . . . . . . . 5166 1 529 . 1 1 51 51 LEU HG H 1 1.656 0.018 . 1 . . . . . . . . 5166 1 530 . 1 1 51 51 LEU N N 15 122.271 0.116 . 1 . . . . . . . . 5166 1 531 . 1 1 52 52 ALA CA C 13 56.514 0.059 . 1 . . . . . . . . 5166 1 532 . 1 1 52 52 ALA CB C 13 18.415 0.079 . 1 . . . . . . . . 5166 1 533 . 1 1 52 52 ALA H H 1 8.151 0.041 . 1 . . . . . . . . 5166 1 534 . 1 1 52 52 ALA HA H 1 3.916 0.017 . 1 . . . . . . . . 5166 1 535 . 1 1 52 52 ALA HB1 H 1 1.242 0.018 . 1 . . . . . . . . 5166 1 536 . 1 1 52 52 ALA HB2 H 1 1.242 0.018 . 1 . . . . . . . . 5166 1 537 . 1 1 52 52 ALA HB3 H 1 1.242 0.018 . 1 . . . . . . . . 5166 1 538 . 1 1 52 52 ALA N N 15 125.585 0.122 . 1 . . . . . . . . 5166 1 539 . 1 1 53 53 GLU CA C 13 60.270 0.124 . 1 . . . . . . . . 5166 1 540 . 1 1 53 53 GLU CB C 13 31.306 0.104 . 1 . . . . . . . . 5166 1 541 . 1 1 53 53 GLU CG C 13 37.676 0.000 . 1 . . . . . . . . 5166 1 542 . 1 1 53 53 GLU H H 1 8.080 0.056 . 1 . . . . . . . . 5166 1 543 . 1 1 53 53 GLU HA H 1 4.415 0.013 . 1 . . . . . . . . 5166 1 544 . 1 1 53 53 GLU HB2 H 1 2.240 0.009 . 1 . . . . . . . . 5166 1 545 . 1 1 53 53 GLU HB3 H 1 2.696 0.021 . 1 . . . . . . . . 5166 1 546 . 1 1 53 53 GLU N N 15 118.189 0.128 . 1 . . . . . . . . 5166 1 547 . 1 1 54 54 LEU CA C 13 57.544 0.070 . 1 . . . . . . . . 5166 1 548 . 1 1 54 54 LEU CB C 13 43.572 0.051 . 1 . . . . . . . . 5166 1 549 . 1 1 54 54 LEU CD1 C 13 23.992 0.067 . 1 . . . . . . . . 5166 1 550 . 1 1 54 54 LEU CD2 C 13 27.647 0.100 . 1 . . . . . . . . 5166 1 551 . 1 1 54 54 LEU H H 1 8.748 0.045 . 1 . . . . . . . . 5166 1 552 . 1 1 54 54 LEU HA H 1 4.317 0.008 . 1 . . . . . . . . 5166 1 553 . 1 1 54 54 LEU HB2 H 1 1.474 0.015 . 1 . . . . . . . . 5166 1 554 . 1 1 54 54 LEU HB3 H 1 2.058 0.019 . 1 . . . . . . . . 5166 1 555 . 1 1 54 54 LEU HD11 H 1 0.896 0.010 . 1 . . . . . . . . 5166 1 556 . 1 1 54 54 LEU HD12 H 1 0.896 0.010 . 1 . . . . . . . . 5166 1 557 . 1 1 54 54 LEU HD13 H 1 0.896 0.010 . 1 . . . . . . . . 5166 1 558 . 1 1 54 54 LEU HD21 H 1 0.774 0.008 . 1 . . . . . . . . 5166 1 559 . 1 1 54 54 LEU HD22 H 1 0.774 0.008 . 1 . . . . . . . . 5166 1 560 . 1 1 54 54 LEU HD23 H 1 0.774 0.008 . 1 . . . . . . . . 5166 1 561 . 1 1 54 54 LEU HG H 1 1.772 0.011 . 1 . . . . . . . . 5166 1 562 . 1 1 54 54 LEU N N 15 119.065 0.103 . 1 . . . . . . . . 5166 1 563 . 1 1 55 55 THR CA C 13 67.415 0.070 . 1 . . . . . . . . 5166 1 564 . 1 1 55 55 THR CB C 13 69.428 0.073 . 1 . . . . . . . . 5166 1 565 . 1 1 55 55 THR CG2 C 13 21.418 0.075 . 1 . . . . . . . . 5166 1 566 . 1 1 55 55 THR H H 1 8.333 0.031 . 1 . . . . . . . . 5166 1 567 . 1 1 55 55 THR HA H 1 4.070 0.031 . 1 . . . . . . . . 5166 1 568 . 1 1 55 55 THR HB H 1 4.380 0.014 . 1 . . . . . . . . 5166 1 569 . 1 1 55 55 THR HG21 H 1 1.404 0.012 . 1 . . . . . . . . 5166 1 570 . 1 1 55 55 THR HG22 H 1 1.404 0.012 . 1 . . . . . . . . 5166 1 571 . 1 1 55 55 THR HG23 H 1 1.404 0.012 . 1 . . . . . . . . 5166 1 572 . 1 1 55 55 THR N N 15 117.483 0.107 . 1 . . . . . . . . 5166 1 573 . 1 1 56 56 MET CA C 13 54.252 0.046 . 1 . . . . . . . . 5166 1 574 . 1 1 56 56 MET CB C 13 31.761 0.080 . 1 . . . . . . . . 5166 1 575 . 1 1 56 56 MET CE C 13 16.083 0.038 . 1 . . . . . . . . 5166 1 576 . 1 1 56 56 MET CG C 13 32.311 0.110 . 1 . . . . . . . . 5166 1 577 . 1 1 56 56 MET H H 1 7.949 0.045 . 1 . . . . . . . . 5166 1 578 . 1 1 56 56 MET HA H 1 4.757 0.014 . 1 . . . . . . . . 5166 1 579 . 1 1 56 56 MET HB2 H 1 2.218 0.025 . 1 . . . . . . . . 5166 1 580 . 1 1 56 56 MET HE1 H 1 1.989 0.007 . 1 . . . . . . . . 5166 1 581 . 1 1 56 56 MET HE2 H 1 1.989 0.007 . 1 . . . . . . . . 5166 1 582 . 1 1 56 56 MET HE3 H 1 1.989 0.007 . 1 . . . . . . . . 5166 1 583 . 1 1 56 56 MET HG2 H 1 2.724 0.021 . 1 . . . . . . . . 5166 1 584 . 1 1 56 56 MET HG3 H 1 3.180 0.013 . 1 . . . . . . . . 5166 1 585 . 1 1 56 56 MET N N 15 116.938 0.092 . 1 . . . . . . . . 5166 1 586 . 1 1 57 57 ASN CA C 13 54.254 0.060 . 1 . . . . . . . . 5166 1 587 . 1 1 57 57 ASN CB C 13 37.729 0.093 . 1 . . . . . . . . 5166 1 588 . 1 1 57 57 ASN H H 1 8.176 0.037 . 1 . . . . . . . . 5166 1 589 . 1 1 57 57 ASN HA H 1 4.466 0.012 . 1 . . . . . . . . 5166 1 590 . 1 1 57 57 ASN HB2 H 1 3.362 0.012 . 1 . . . . . . . . 5166 1 591 . 1 1 57 57 ASN HB3 H 1 2.796 0.011 . 1 . . . . . . . . 5166 1 592 . 1 1 57 57 ASN HD21 H 1 7.646 0.008 . 1 . . . . . . . . 5166 1 593 . 1 1 57 57 ASN HD22 H 1 6.939 0.008 . 1 . . . . . . . . 5166 1 594 . 1 1 57 57 ASN N N 15 118.934 0.109 . 1 . . . . . . . . 5166 1 595 . 1 1 57 57 ASN ND2 N 15 106.779 0.049 . 1 . . . . . . . . 5166 1 596 . 1 1 58 58 LYS CA C 13 55.585 0.061 . 1 . . . . . . . . 5166 1 597 . 1 1 58 58 LYS CB C 13 36.912 0.067 . 1 . . . . . . . . 5166 1 598 . 1 1 58 58 LYS CD C 13 29.300 0.073 . 1 . . . . . . . . 5166 1 599 . 1 1 58 58 LYS CE C 13 42.605 0.102 . 1 . . . . . . . . 5166 1 600 . 1 1 58 58 LYS CG C 13 24.251 0.195 . 1 . . . . . . . . 5166 1 601 . 1 1 58 58 LYS H H 1 8.049 0.032 . 1 . . . . . . . . 5166 1 602 . 1 1 58 58 LYS HA H 1 4.418 0.010 . 1 . . . . . . . . 5166 1 603 . 1 1 58 58 LYS HB2 H 1 1.338 0.019 . 1 . . . . . . . . 5166 1 604 . 1 1 58 58 LYS HB3 H 1 1.285 0.010 . 1 . . . . . . . . 5166 1 605 . 1 1 58 58 LYS HD2 H 1 1.631 0.010 . 1 . . . . . . . . 5166 1 606 . 1 1 58 58 LYS HE2 H 1 2.968 0.013 . 1 . . . . . . . . 5166 1 607 . 1 1 58 58 LYS HG2 H 1 1.097 0.009 . 1 . . . . . . . . 5166 1 608 . 1 1 58 58 LYS N N 15 118.082 0.069 . 1 . . . . . . . . 5166 1 609 . 1 1 59 59 LEU CA C 13 54.277 0.067 . 1 . . . . . . . . 5166 1 610 . 1 1 59 59 LEU CB C 13 43.011 0.153 . 1 . . . . . . . . 5166 1 611 . 1 1 59 59 LEU CD1 C 13 23.572 0.041 . 1 . . . . . . . . 5166 1 612 . 1 1 59 59 LEU CD2 C 13 25.932 0.030 . 1 . . . . . . . . 5166 1 613 . 1 1 59 59 LEU CG C 13 27.004 0.000 . 1 . . . . . . . . 5166 1 614 . 1 1 59 59 LEU H H 1 7.633 0.049 . 1 . . . . . . . . 5166 1 615 . 1 1 59 59 LEU HA H 1 4.480 0.011 . 1 . . . . . . . . 5166 1 616 . 1 1 59 59 LEU HB2 H 1 1.299 0.008 . 1 . . . . . . . . 5166 1 617 . 1 1 59 59 LEU HB3 H 1 1.667 0.017 . 1 . . . . . . . . 5166 1 618 . 1 1 59 59 LEU HD11 H 1 0.851 0.011 . 1 . . . . . . . . 5166 1 619 . 1 1 59 59 LEU HD12 H 1 0.851 0.011 . 1 . . . . . . . . 5166 1 620 . 1 1 59 59 LEU HD13 H 1 0.851 0.011 . 1 . . . . . . . . 5166 1 621 . 1 1 59 59 LEU HD21 H 1 0.920 0.011 . 1 . . . . . . . . 5166 1 622 . 1 1 59 59 LEU HD22 H 1 0.920 0.011 . 1 . . . . . . . . 5166 1 623 . 1 1 59 59 LEU HD23 H 1 0.920 0.011 . 1 . . . . . . . . 5166 1 624 . 1 1 59 59 LEU HG H 1 1.692 0.002 . 1 . . . . . . . . 5166 1 625 . 1 1 59 59 LEU N N 15 118.329 0.055 . 1 . . . . . . . . 5166 1 626 . 1 1 60 60 TYR CA C 13 57.777 0.000 . 1 . . . . . . . . 5166 1 627 . 1 1 60 60 TYR CB C 13 43.534 0.037 . 1 . . . . . . . . 5166 1 628 . 1 1 60 60 TYR H H 1 9.858 0.040 . 1 . . . . . . . . 5166 1 629 . 1 1 60 60 TYR HA H 1 4.907 0.007 . 1 . . . . . . . . 5166 1 630 . 1 1 60 60 TYR HB2 H 1 2.292 0.016 . 1 . . . . . . . . 5166 1 631 . 1 1 60 60 TYR HB3 H 1 2.896 0.006 . 1 . . . . . . . . 5166 1 632 . 1 1 60 60 TYR HD1 H 1 7.093 0.044 . 1 . . . . . . . . 5166 1 633 . 1 1 60 60 TYR N N 15 121.003 0.092 . 1 . . . . . . . . 5166 1 634 . 1 1 61 61 ASP CA C 13 56.581 0.000 . 1 . . . . . . . . 5166 1 635 . 1 1 61 61 ASP CB C 13 41.254 0.038 . 1 . . . . . . . . 5166 1 636 . 1 1 61 61 ASP HA H 1 4.894 0.018 . 1 . . . . . . . . 5166 1 637 . 1 1 61 61 ASP HB2 H 1 2.837 0.013 . 1 . . . . . . . . 5166 1 638 . 1 1 61 61 ASP HB3 H 1 2.913 0.006 . 1 . . . . . . . . 5166 1 639 . 1 1 62 62 LYS CA C 13 55.440 0.061 . 1 . . . . . . . . 5166 1 640 . 1 1 62 62 LYS CB C 13 35.334 0.056 . 1 . . . . . . . . 5166 1 641 . 1 1 62 62 LYS CD C 13 29.828 0.009 . 1 . . . . . . . . 5166 1 642 . 1 1 62 62 LYS CE C 13 42.682 0.081 . 1 . . . . . . . . 5166 1 643 . 1 1 62 62 LYS CG C 13 25.079 0.170 . 1 . . . . . . . . 5166 1 644 . 1 1 62 62 LYS H H 1 7.749 0.027 . 1 . . . . . . . . 5166 1 645 . 1 1 62 62 LYS HA H 1 4.644 0.006 . 1 . . . . . . . . 5166 1 646 . 1 1 62 62 LYS HB2 H 1 1.831 0.014 . 1 . . . . . . . . 5166 1 647 . 1 1 62 62 LYS HD2 H 1 1.817 0.005 . 1 . . . . . . . . 5166 1 648 . 1 1 62 62 LYS HE2 H 1 3.129 0.011 . 1 . . . . . . . . 5166 1 649 . 1 1 62 62 LYS HG2 H 1 1.464 0.018 . 1 . . . . . . . . 5166 1 650 . 1 1 62 62 LYS HG3 H 1 1.517 0.013 . 1 . . . . . . . . 5166 1 651 . 1 1 62 62 LYS N N 15 119.463 0.087 . 1 . . . . . . . . 5166 1 652 . 1 1 63 63 ILE CA C 13 58.258 0.054 . 1 . . . . . . . . 5166 1 653 . 1 1 63 63 ILE CB C 13 37.271 0.038 . 1 . . . . . . . . 5166 1 654 . 1 1 63 63 ILE CD1 C 13 11.144 0.046 . 1 . . . . . . . . 5166 1 655 . 1 1 63 63 ILE CG1 C 13 27.531 0.034 . 1 . . . . . . . . 5166 1 656 . 1 1 63 63 ILE CG2 C 13 15.760 0.060 . 1 . . . . . . . . 5166 1 657 . 1 1 63 63 ILE H H 1 8.900 0.056 . 1 . . . . . . . . 5166 1 658 . 1 1 63 63 ILE HA H 1 3.541 0.018 . 1 . . . . . . . . 5166 1 659 . 1 1 63 63 ILE HB H 1 1.644 0.013 . 1 . . . . . . . . 5166 1 660 . 1 1 63 63 ILE HD11 H 1 0.021 0.010 . 1 . . . . . . . . 5166 1 661 . 1 1 63 63 ILE HD12 H 1 0.021 0.010 . 1 . . . . . . . . 5166 1 662 . 1 1 63 63 ILE HD13 H 1 0.021 0.010 . 1 . . . . . . . . 5166 1 663 . 1 1 63 63 ILE HG12 H 1 0.675 0.012 . 1 . . . . . . . . 5166 1 664 . 1 1 63 63 ILE HG13 H 1 0.885 0.011 . 1 . . . . . . . . 5166 1 665 . 1 1 63 63 ILE HG21 H 1 -0.242 0.014 . 1 . . . . . . . . 5166 1 666 . 1 1 63 63 ILE HG22 H 1 -0.242 0.014 . 1 . . . . . . . . 5166 1 667 . 1 1 63 63 ILE HG23 H 1 -0.242 0.014 . 1 . . . . . . . . 5166 1 668 . 1 1 63 63 ILE N N 15 127.903 0.113 . 1 . . . . . . . . 5166 1 669 . 1 1 64 64 PRO CA C 13 62.962 0.017 . 1 . . . . . . . . 5166 1 670 . 1 1 64 64 PRO CB C 13 32.986 0.034 . 1 . . . . . . . . 5166 1 671 . 1 1 64 64 PRO CD C 13 51.400 0.064 . 1 . . . . . . . . 5166 1 672 . 1 1 64 64 PRO CG C 13 27.993 0.040 . 1 . . . . . . . . 5166 1 673 . 1 1 64 64 PRO HA H 1 4.623 0.012 . 1 . . . . . . . . 5166 1 674 . 1 1 64 64 PRO HB2 H 1 1.979 0.021 . 1 . . . . . . . . 5166 1 675 . 1 1 64 64 PRO HB3 H 1 2.588 0.008 . 1 . . . . . . . . 5166 1 676 . 1 1 64 64 PRO HD2 H 1 2.729 0.015 . 1 . . . . . . . . 5166 1 677 . 1 1 64 64 PRO HD3 H 1 3.764 0.019 . 1 . . . . . . . . 5166 1 678 . 1 1 64 64 PRO HG2 H 1 2.074 0.005 . 1 . . . . . . . . 5166 1 679 . 1 1 66 66 SER CA C 13 61.083 0.071 . 1 . . . . . . . . 5166 1 680 . 1 1 66 66 SER CB C 13 62.585 0.112 . 1 . . . . . . . . 5166 1 681 . 1 1 66 66 SER HA H 1 4.233 0.013 . 1 . . . . . . . . 5166 1 682 . 1 1 66 66 SER HB2 H 1 4.053 0.006 . 1 . . . . . . . . 5166 1 683 . 1 1 67 67 VAL CA C 13 65.854 0.035 . 1 . . . . . . . . 5166 1 684 . 1 1 67 67 VAL CB C 13 31.706 0.020 . 1 . . . . . . . . 5166 1 685 . 1 1 67 67 VAL CG1 C 13 21.554 0.057 . 1 . . . . . . . . 5166 1 686 . 1 1 67 67 VAL CG2 C 13 23.205 0.051 . 1 . . . . . . . . 5166 1 687 . 1 1 67 67 VAL H H 1 7.312 0.051 . 1 . . . . . . . . 5166 1 688 . 1 1 67 67 VAL HA H 1 3.959 0.016 . 1 . . . . . . . . 5166 1 689 . 1 1 67 67 VAL HB H 1 1.844 0.012 . 1 . . . . . . . . 5166 1 690 . 1 1 67 67 VAL HG11 H 1 0.710 0.011 . 1 . . . . . . . . 5166 1 691 . 1 1 67 67 VAL HG12 H 1 0.710 0.011 . 1 . . . . . . . . 5166 1 692 . 1 1 67 67 VAL HG13 H 1 0.710 0.011 . 1 . . . . . . . . 5166 1 693 . 1 1 67 67 VAL HG21 H 1 0.978 0.023 . 1 . . . . . . . . 5166 1 694 . 1 1 67 67 VAL HG22 H 1 0.978 0.023 . 1 . . . . . . . . 5166 1 695 . 1 1 67 67 VAL HG23 H 1 0.978 0.023 . 1 . . . . . . . . 5166 1 696 . 1 1 67 67 VAL N N 15 124.213 0.110 . 1 . . . . . . . . 5166 1 697 . 1 1 68 68 TRP CA C 13 59.899 0.107 . 1 . . . . . . . . 5166 1 698 . 1 1 68 68 TRP CB C 13 30.398 0.049 . 1 . . . . . . . . 5166 1 699 . 1 1 68 68 TRP CD1 C 13 127.700 0.000 . 1 . . . . . . . . 5166 1 700 . 1 1 68 68 TRP CE3 C 13 120.110 0.000 . 1 . . . . . . . . 5166 1 701 . 1 1 68 68 TRP H H 1 7.262 0.032 . 1 . . . . . . . . 5166 1 702 . 1 1 68 68 TRP HA H 1 4.716 0.010 . 1 . . . . . . . . 5166 1 703 . 1 1 68 68 TRP HB2 H 1 3.266 0.044 . 1 . . . . . . . . 5166 1 704 . 1 1 68 68 TRP HB3 H 1 3.439 0.019 . 1 . . . . . . . . 5166 1 705 . 1 1 68 68 TRP HD1 H 1 7.215 0.020 . 1 . . . . . . . . 5166 1 706 . 1 1 68 68 TRP HE1 H 1 10.065 0.061 . 1 . . . . . . . . 5166 1 707 . 1 1 68 68 TRP HE3 H 1 7.512 0.016 . 1 . . . . . . . . 5166 1 708 . 1 1 68 68 TRP HZ2 H 1 7.473 0.022 . 1 . . . . . . . . 5166 1 709 . 1 1 68 68 TRP HZ3 H 1 7.094 0.028 . 1 . . . . . . . . 5166 1 710 . 1 1 68 68 TRP N N 15 119.538 0.111 . 1 . . . . . . . . 5166 1 711 . 1 1 68 68 TRP NE1 N 15 129.495 0.082 . 1 . . . . . . . . 5166 1 712 . 1 1 69 69 LYS CA C 13 59.449 0.093 . 1 . . . . . . . . 5166 1 713 . 1 1 69 69 LYS CB C 13 32.714 0.045 . 1 . . . . . . . . 5166 1 714 . 1 1 69 69 LYS CD C 13 29.863 0.105 . 1 . . . . . . . . 5166 1 715 . 1 1 69 69 LYS CE C 13 42.599 0.104 . 1 . . . . . . . . 5166 1 716 . 1 1 69 69 LYS CG C 13 25.423 0.081 . 1 . . . . . . . . 5166 1 717 . 1 1 69 69 LYS H H 1 7.951 0.050 . 1 . . . . . . . . 5166 1 718 . 1 1 69 69 LYS HA H 1 4.162 0.018 . 1 . . . . . . . . 5166 1 719 . 1 1 69 69 LYS HB2 H 1 1.902 0.014 . 1 . . . . . . . . 5166 1 720 . 1 1 69 69 LYS HD2 H 1 1.740 0.002 . 1 . . . . . . . . 5166 1 721 . 1 1 69 69 LYS HE2 H 1 3.037 0.044 . 1 . . . . . . . . 5166 1 722 . 1 1 69 69 LYS HG2 H 1 1.472 0.017 . 1 . . . . . . . . 5166 1 723 . 1 1 69 69 LYS N N 15 117.523 0.108 . 1 . . . . . . . . 5166 1 724 . 1 1 70 70 PHE CA C 13 60.282 0.135 . 1 . . . . . . . . 5166 1 725 . 1 1 70 70 PHE CB C 13 39.824 0.054 . 1 . . . . . . . . 5166 1 726 . 1 1 70 70 PHE H H 1 7.632 0.047 . 1 . . . . . . . . 5166 1 727 . 1 1 70 70 PHE HA H 1 4.547 0.011 . 1 . . . . . . . . 5166 1 728 . 1 1 70 70 PHE HB2 H 1 3.394 0.012 . 1 . . . . . . . . 5166 1 729 . 1 1 70 70 PHE HD1 H 1 7.410 0.014 . 1 . . . . . . . . 5166 1 730 . 1 1 70 70 PHE N N 15 119.520 0.093 . 1 . . . . . . . . 5166 1 731 . 1 1 71 71 ILE CA C 13 63.755 0.063 . 1 . . . . . . . . 5166 1 732 . 1 1 71 71 ILE CB C 13 39.243 0.087 . 1 . . . . . . . . 5166 1 733 . 1 1 71 71 ILE CD1 C 13 14.184 0.084 . 1 . . . . . . . . 5166 1 734 . 1 1 71 71 ILE CG1 C 13 28.721 0.072 . 1 . . . . . . . . 5166 1 735 . 1 1 71 71 ILE CG2 C 13 18.154 0.059 . 1 . . . . . . . . 5166 1 736 . 1 1 71 71 ILE H H 1 8.140 0.047 . 1 . . . . . . . . 5166 1 737 . 1 1 71 71 ILE HA H 1 3.964 0.015 . 1 . . . . . . . . 5166 1 738 . 1 1 71 71 ILE HB H 1 2.104 0.014 . 1 . . . . . . . . 5166 1 739 . 1 1 71 71 ILE HD11 H 1 0.866 0.014 . 1 . . . . . . . . 5166 1 740 . 1 1 71 71 ILE HD12 H 1 0.866 0.014 . 1 . . . . . . . . 5166 1 741 . 1 1 71 71 ILE HD13 H 1 0.866 0.014 . 1 . . . . . . . . 5166 1 742 . 1 1 71 71 ILE HG12 H 1 1.822 0.011 . 1 . . . . . . . . 5166 1 743 . 1 1 71 71 ILE HG13 H 1 1.445 0.011 . 1 . . . . . . . . 5166 1 744 . 1 1 71 71 ILE HG21 H 1 1.080 0.017 . 1 . . . . . . . . 5166 1 745 . 1 1 71 71 ILE HG22 H 1 1.080 0.017 . 1 . . . . . . . . 5166 1 746 . 1 1 71 71 ILE HG23 H 1 1.080 0.017 . 1 . . . . . . . . 5166 1 747 . 1 1 71 71 ILE N N 15 118.094 0.095 . 1 . . . . . . . . 5166 1 748 . 1 1 72 72 ARG CA C 13 57.250 0.000 . 1 . . . . . . . . 5166 1 749 . 1 1 72 72 ARG CB C 13 31.353 0.040 . 1 . . . . . . . . 5166 1 750 . 1 1 72 72 ARG H H 1 8.351 0.023 . 1 . . . . . . . . 5166 1 751 . 1 1 72 72 ARG HA H 1 4.427 0.008 . 1 . . . . . . . . 5166 1 752 . 1 1 72 72 ARG HB2 H 1 1.952 0.021 . 1 . . . . . . . . 5166 1 753 . 1 1 72 72 ARG HD3 H 1 3.118 0.037 . 1 . . . . . . . . 5166 1 754 . 1 1 72 72 ARG N N 15 119.523 0.094 . 1 . . . . . . . . 5166 1 stop_ save_