data_4040 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4040 _Entry.Title ; Main-Chain NMR Assignments for AsiA ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1997-06-30 _Entry.Accession_date 1997-07-02 _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 ; HN, N, CA, HA, CO, and CB NMR assignments ; _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 Jeffrey Urbauer . L. . 4040 2 Karen Adelman . . . 4040 3 Edward Brody . N. . 4040 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4040 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 251 4040 '15N chemical shifts' 85 4040 '1H chemical shifts' 170 4040 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 1999-10-10 . reformat BMRB 'Format updated to NMR-STAR version 2.1' 4040 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4040 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Urbauer J. L., Adelman K., and Brody E. N., "Main-Chain NMR Assignments for AsiA," J. Biomol. NMR 10, 205-206 (1997). ; _Citation.Title 'Main-Chain NMR Assignments for AsiA' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of Biomolecular NMR' _Citation.Journal_volume 10 _Citation.Journal_issue . _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 205 _Citation.Page_last 206 _Citation.Year 1997 _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 Jeffrey Urbauer . L. . 4040 1 2 Karen Adelman . . . 4040 1 3 Edward Brody . N. . 4040 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID anti-sigma-A 4040 1 AsiA 4040 1 assignments 4040 1 NMR 4040 1 stop_ save_ save_citation_one _Citation.Sf_category citations _Citation.Sf_framecode citation_one _Citation.Entry_ID 4040 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8589602 _Citation.Full_citation ; Wishart D. S., Bigam C. G., Yao J., Abildgaard F., Dyson H. J., Oldfield E., Markley J. L., Sykes B.D., J. Biomol. NMR 6, 135-140 (1995) ; _Citation.Title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _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 135 _Citation.Page_last 140 _Citation.Year 1995 _Citation.Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; 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 'D S' Wishart D. S. . 4040 2 2 'C G' Bigam C. G. . 4040 2 3 J Yao J. . . 4040 2 4 F Abildgaard F. . . 4040 2 5 'H J' Dyson H. J. . 4040 2 6 E Oldfield E. . . 4040 2 7 'J L' Markley J. L. . 4040 2 8 'B D' Sykes B. D. . 4040 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_AsiA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_AsiA _Assembly.Entry_ID 4040 _Assembly.ID 1 _Assembly.Name Anti-sigma-A _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4040 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 Anti-sigma-A 1 $AsiA . . . native . . . . . 4040 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Anti-sigma-A system 4040 1 AsiA abbreviation 4040 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'regulatory protein' 4040 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AsiA _Entity.Sf_category entity _Entity.Sf_framecode AsiA _Entity.Entry_ID 4040 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Anti-sigma-A _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 ; MNKNIDTVREIITVASILIK FSREDIVENRANFIAFLNEI GVTHEGRKLNQNSFRKIVSE LTQEDKKTLIDEFNEGFEGV YRYLEMYTNK ; _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 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10590 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details '10kd anti-sigma factor, T4 bacteriophage encoded' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1JR5 . "Solution Structure Of The Anti-Sigma Factor Asia Homodimer" . . . . . 100.00 90 100.00 100.00 8.86e-56 . . . . 4040 1 2 no PDB 1TKV . "Solution Structure Of T4 Asia Dimer" . . . . . 100.00 90 100.00 100.00 8.86e-56 . . . . 4040 1 3 no PDB 1TL6 . "Solution Structure Of T4 Bacteriphage Asia Monomer" . . . . . 100.00 90 100.00 100.00 8.86e-56 . . . . 4040 1 4 no PDB 1TLH . "T4 Asia Bound To Sigma70 Region 4" . . . . . 100.00 90 100.00 100.00 8.86e-56 . . . . 4040 1 5 no DBJ BAI83269 . "anti-sigma factor [Enterobacteria phage AR1]" . . . . . 100.00 90 100.00 100.00 8.86e-56 . . . . 4040 1 6 no EMBL CUL01214 . "unnamed protein product [Escherichia phage slur02]" . . . . . 100.00 90 100.00 100.00 8.86e-56 . . . . 4040 1 7 no EMBL CUL02094 . "Anti-Sigma Factor A [Escherichia phage slur04]" . . . . . 100.00 90 100.00 100.00 8.86e-56 . . . . 4040 1 8 no EMBL CUL02264 . "Anti-Sigma Factor A [Escherichia phage slur07]" . . . . . 100.00 90 100.00 100.00 8.86e-56 . . . . 4040 1 9 no EMBL CUL03022 . "Anti-Sigma Factor A [Escherichia phage slur11]" . . . . . 100.00 90 100.00 100.00 8.86e-56 . . . . 4040 1 10 no EMBL CUL03542 . "Anti-Sigma Factor A [Escherichia phage slur13]" . . . . . 100.00 90 100.00 100.00 8.86e-56 . . . . 4040 1 11 no GB AAA32480 . "10K-anti sigma factor [Enterobacteria phage T4]" . . . . . 100.00 90 100.00 100.00 8.86e-56 . . . . 4040 1 12 no GB AAD42539 . "AsiA anti-sigma 70 protein [Enterobacteria phage T4]" . . . . . 100.00 90 100.00 100.00 8.86e-56 . . . . 4040 1 13 no GB ABI95070 . "AsiA [Enterobacteria phage RB32]" . . . . . 100.00 90 100.00 100.00 8.86e-56 . . . . 4040 1 14 no GB ACP30892 . "AsiA [Enterobacteria phage RB14]" . . . . . 100.00 90 100.00 100.00 8.86e-56 . . . . 4040 1 15 no GB ACP31169 . "AsiA [Enterobacteria phage RB51]" . . . . . 100.00 90 98.89 98.89 7.25e-55 . . . . 4040 1 16 no REF NP_049866 . "AsiA anti-sigma 70 protein [Enterobacteria phage T4]" . . . . . 100.00 90 100.00 100.00 8.86e-56 . . . . 4040 1 17 no REF YP_002854206 . "AsiA [Enterobacteria phage RB51]" . . . . . 100.00 90 98.89 98.89 7.25e-55 . . . . 4040 1 18 no REF YP_002854584 . "AsiA [Enterobacteria phage RB14]" . . . . . 100.00 90 100.00 100.00 8.86e-56 . . . . 4040 1 19 no REF YP_004415143 . "hypothetical protein Shfl2p255 [Shigella phage Shfl2]" . . . . . 100.00 90 100.00 100.00 8.86e-56 . . . . 4040 1 20 no REF YP_006986809 . "anti-sigma 70 protein [Enterobacteria phage vB_EcoM_ACG-C40]" . . . . . 100.00 90 100.00 100.00 8.86e-56 . . . . 4040 1 21 no SP P32267 . "RecName: Full=10 kDa anti-sigma factor; AltName: Full=10 kDa RNA polymerase-associated protein; AltName: Full=Audrey Stevens' i" . . . . . 100.00 90 100.00 100.00 8.86e-56 . . . . 4040 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Anti-sigma-A common 4040 1 AsiA abbreviation 4040 1 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'audrey stevens inhibitor' . 4040 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 . 4040 1 2 . ASN . 4040 1 3 . LYS . 4040 1 4 . ASN . 4040 1 5 . ILE . 4040 1 6 . ASP . 4040 1 7 . THR . 4040 1 8 . VAL . 4040 1 9 . ARG . 4040 1 10 . GLU . 4040 1 11 . ILE . 4040 1 12 . ILE . 4040 1 13 . THR . 4040 1 14 . VAL . 4040 1 15 . ALA . 4040 1 16 . SER . 4040 1 17 . ILE . 4040 1 18 . LEU . 4040 1 19 . ILE . 4040 1 20 . LYS . 4040 1 21 . PHE . 4040 1 22 . SER . 4040 1 23 . ARG . 4040 1 24 . GLU . 4040 1 25 . ASP . 4040 1 26 . ILE . 4040 1 27 . VAL . 4040 1 28 . GLU . 4040 1 29 . ASN . 4040 1 30 . ARG . 4040 1 31 . ALA . 4040 1 32 . ASN . 4040 1 33 . PHE . 4040 1 34 . ILE . 4040 1 35 . ALA . 4040 1 36 . PHE . 4040 1 37 . LEU . 4040 1 38 . ASN . 4040 1 39 . GLU . 4040 1 40 . ILE . 4040 1 41 . GLY . 4040 1 42 . VAL . 4040 1 43 . THR . 4040 1 44 . HIS . 4040 1 45 . GLU . 4040 1 46 . GLY . 4040 1 47 . ARG . 4040 1 48 . LYS . 4040 1 49 . LEU . 4040 1 50 . ASN . 4040 1 51 . GLN . 4040 1 52 . ASN . 4040 1 53 . SER . 4040 1 54 . PHE . 4040 1 55 . ARG . 4040 1 56 . LYS . 4040 1 57 . ILE . 4040 1 58 . VAL . 4040 1 59 . SER . 4040 1 60 . GLU . 4040 1 61 . LEU . 4040 1 62 . THR . 4040 1 63 . GLN . 4040 1 64 . GLU . 4040 1 65 . ASP . 4040 1 66 . LYS . 4040 1 67 . LYS . 4040 1 68 . THR . 4040 1 69 . LEU . 4040 1 70 . ILE . 4040 1 71 . ASP . 4040 1 72 . GLU . 4040 1 73 . PHE . 4040 1 74 . ASN . 4040 1 75 . GLU . 4040 1 76 . GLY . 4040 1 77 . PHE . 4040 1 78 . GLU . 4040 1 79 . GLY . 4040 1 80 . VAL . 4040 1 81 . TYR . 4040 1 82 . ARG . 4040 1 83 . TYR . 4040 1 84 . LEU . 4040 1 85 . GLU . 4040 1 86 . MET . 4040 1 87 . TYR . 4040 1 88 . THR . 4040 1 89 . ASN . 4040 1 90 . LYS . 4040 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 4040 1 . ASN 2 2 4040 1 . LYS 3 3 4040 1 . ASN 4 4 4040 1 . ILE 5 5 4040 1 . ASP 6 6 4040 1 . THR 7 7 4040 1 . VAL 8 8 4040 1 . ARG 9 9 4040 1 . GLU 10 10 4040 1 . ILE 11 11 4040 1 . ILE 12 12 4040 1 . THR 13 13 4040 1 . VAL 14 14 4040 1 . ALA 15 15 4040 1 . SER 16 16 4040 1 . ILE 17 17 4040 1 . LEU 18 18 4040 1 . ILE 19 19 4040 1 . LYS 20 20 4040 1 . PHE 21 21 4040 1 . SER 22 22 4040 1 . ARG 23 23 4040 1 . GLU 24 24 4040 1 . ASP 25 25 4040 1 . ILE 26 26 4040 1 . VAL 27 27 4040 1 . GLU 28 28 4040 1 . ASN 29 29 4040 1 . ARG 30 30 4040 1 . ALA 31 31 4040 1 . ASN 32 32 4040 1 . PHE 33 33 4040 1 . ILE 34 34 4040 1 . ALA 35 35 4040 1 . PHE 36 36 4040 1 . LEU 37 37 4040 1 . ASN 38 38 4040 1 . GLU 39 39 4040 1 . ILE 40 40 4040 1 . GLY 41 41 4040 1 . VAL 42 42 4040 1 . THR 43 43 4040 1 . HIS 44 44 4040 1 . GLU 45 45 4040 1 . GLY 46 46 4040 1 . ARG 47 47 4040 1 . LYS 48 48 4040 1 . LEU 49 49 4040 1 . ASN 50 50 4040 1 . GLN 51 51 4040 1 . ASN 52 52 4040 1 . SER 53 53 4040 1 . PHE 54 54 4040 1 . ARG 55 55 4040 1 . LYS 56 56 4040 1 . ILE 57 57 4040 1 . VAL 58 58 4040 1 . SER 59 59 4040 1 . GLU 60 60 4040 1 . LEU 61 61 4040 1 . THR 62 62 4040 1 . GLN 63 63 4040 1 . GLU 64 64 4040 1 . ASP 65 65 4040 1 . LYS 66 66 4040 1 . LYS 67 67 4040 1 . THR 68 68 4040 1 . LEU 69 69 4040 1 . ILE 70 70 4040 1 . ASP 71 71 4040 1 . GLU 72 72 4040 1 . PHE 73 73 4040 1 . ASN 74 74 4040 1 . GLU 75 75 4040 1 . GLY 76 76 4040 1 . PHE 77 77 4040 1 . GLU 78 78 4040 1 . GLY 79 79 4040 1 . VAL 80 80 4040 1 . TYR 81 81 4040 1 . ARG 82 82 4040 1 . TYR 83 83 4040 1 . LEU 84 84 4040 1 . GLU 85 85 4040 1 . MET 86 86 4040 1 . TYR 87 87 4040 1 . THR 88 88 4040 1 . ASN 89 89 4040 1 . LYS 90 90 4040 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 4040 _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 $AsiA . 10665 . . 't4-like phages coliphage T4' 'bacteriophage t4' . [43.0.1.0.001]0 Viruses . 't4-like phages' 'coliphage T4' d+ . . . . . . . . . . . . . . . . . 'AsiA is a T4 bacteriophage encoded protein' . . 4040 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 4040 _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 $AsiA . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli JM101 . . . . . . . . . . . . plasmid . . pBAS-M1 . . . 'natural source' . . 4040 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4040 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '600 uL NMR sample, 13C, 15N uniform labeling, 1.5 mM AsiA, pH 6.0' _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 Anti-sigma-A '[U-99% 13C; U-99% 15N]' . . 1 $AsiA . . 1.5 . . mM . . . . 4040 1 2 'potassium phosphate' . . . . . . . 50 . . mM . . . . 4040 1 3 'sodium azide' . . . . . . . 0.02 . . % . . . . 4040 1 4 D2O . . . . . . . 10.0 . . % . . . . 4040 1 5 H2O . . . . . . . 90.0 . . % . . . . 4040 1 stop_ save_ save_sample_two _Sample.Sf_category sample _Sample.Sf_framecode sample_two _Sample.Entry_ID 4040 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '600 uL NMR sample, 15N uniform labeling, 2.0 mM AsiA, pH 6.0' _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 Anti-sigma-A '[U-99% 15N]' . . 1 $AsiA . . 2.0 . . mM . . . . 4040 2 2 'potassium phosphate' . . . . . . . 50 . . mM . . . . 4040 2 3 'sodium azide' . . . . . . . 0.02 . . % . . . . 4040 2 4 D2O . . . . . . . 10.0 . . % . . . . 4040 2 5 H2O . . . . . . . 90.0 . . % . . . . 4040 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4040 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 0.02 n/a 4040 1 temperature 298 0.1 K 4040 1 stop_ save_ ############################# # Purity of the molecules # ############################# save_molecule_purity_list _Entity_purity_list.Sf_category molecule_purity _Entity_purity_list.Sf_framecode molecule_purity_list _Entity_purity_list.Entry_ID 4040 _Entity_purity_list.ID 1 _Entity_purity_list.Details . loop_ _Entity_purity.ID _Entity_purity.Sample_ID _Entity_purity.Sample_label _Entity_purity.Entity_ID _Entity_purity.Entity_label _Entity_purity.Val _Entity_purity.Val_units _Entity_purity.Measurement_method _Entity_purity.Details _Entity_purity.Entry_ID _Entity_purity.Entity_purity_list_ID 1 1 $sample_one 1 $AsiA 95 percent 'SDS page' . 4040 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 4040 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 4040 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 4040 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 4040 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4040 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.251449530 'external to the sample' cylindrical parallel 2 $citation_one . . . . 4040 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct . 'external to the sample' cylindrical parallel . . . . . . 4040 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 'external to the sample' cylindrical parallel 2 $citation_one . . . . 4040 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4040 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 4040 1 . . 2 $sample_two . 4040 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 4 4 ASN C C 13 177.0 0.20 . 1 . . . . . . . . 4040 1 2 . 1 1 4 4 ASN CA C 13 55.4 0.20 . 1 . . . . . . . . 4040 1 3 . 1 1 4 4 ASN CB C 13 29.4 0.20 . 1 . . . . . . . . 4040 1 4 . 1 1 5 5 ILE H H 1 8.93 0.20 . 1 . . . . . . . . 4040 1 5 . 1 1 5 5 ILE HA H 1 3.85 0.02 . 1 . . . . . . . . 4040 1 6 . 1 1 5 5 ILE C C 13 175.3 0.20 . 1 . . . . . . . . 4040 1 7 . 1 1 5 5 ILE CA C 13 61.5 0.20 . 1 . . . . . . . . 4040 1 8 . 1 1 5 5 ILE CB C 13 35.2 0.20 . 1 . . . . . . . . 4040 1 9 . 1 1 5 5 ILE N N 15 116.8 0.20 . 1 . . . . . . . . 4040 1 10 . 1 1 6 6 ASP H H 1 6.79 0.20 . 1 . . . . . . . . 4040 1 11 . 1 1 6 6 ASP HA H 1 4.66 0.02 . 1 . . . . . . . . 4040 1 12 . 1 1 6 6 ASP C C 13 178.2 0.20 . 1 . . . . . . . . 4040 1 13 . 1 1 6 6 ASP CA C 13 54.9 0.20 . 1 . . . . . . . . 4040 1 14 . 1 1 6 6 ASP CB C 13 38.2 0.20 . 1 . . . . . . . . 4040 1 15 . 1 1 6 6 ASP N N 15 122.2 0.20 . 1 . . . . . . . . 4040 1 16 . 1 1 7 7 THR H H 1 8.28 0.20 . 1 . . . . . . . . 4040 1 17 . 1 1 7 7 THR HA H 1 3.94 0.02 . 1 . . . . . . . . 4040 1 18 . 1 1 7 7 THR C C 13 176.3 0.20 . 1 . . . . . . . . 4040 1 19 . 1 1 7 7 THR CA C 13 64.7 0.20 . 1 . . . . . . . . 4040 1 20 . 1 1 7 7 THR N N 15 120.5 0.20 . 1 . . . . . . . . 4040 1 21 . 1 1 8 8 VAL H H 1 8.46 0.20 . 1 . . . . . . . . 4040 1 22 . 1 1 8 8 VAL HA H 1 3.43 0.02 . 1 . . . . . . . . 4040 1 23 . 1 1 8 8 VAL C C 13 177.1 0.20 . 1 . . . . . . . . 4040 1 24 . 1 1 8 8 VAL CA C 13 65.4 0.20 . 1 . . . . . . . . 4040 1 25 . 1 1 8 8 VAL CB C 13 28.2 0.20 . 1 . . . . . . . . 4040 1 26 . 1 1 8 8 VAL N N 15 120.3 0.20 . 1 . . . . . . . . 4040 1 27 . 1 1 9 9 ARG H H 1 8.60 0.20 . 1 . . . . . . . . 4040 1 28 . 1 1 9 9 ARG C C 13 178.2 0.20 . 1 . . . . . . . . 4040 1 29 . 1 1 9 9 ARG CA C 13 58.5 0.20 . 1 . . . . . . . . 4040 1 30 . 1 1 9 9 ARG CB C 13 28.3 0.20 . 1 . . . . . . . . 4040 1 31 . 1 1 9 9 ARG N N 15 120.5 0.20 . 1 . . . . . . . . 4040 1 32 . 1 1 10 10 GLU H H 1 7.80 0.20 . 1 . . . . . . . . 4040 1 33 . 1 1 10 10 GLU HA H 1 3.99 0.02 . 1 . . . . . . . . 4040 1 34 . 1 1 10 10 GLU C C 13 177.7 0.20 . 1 . . . . . . . . 4040 1 35 . 1 1 10 10 GLU CA C 13 57.3 0.20 . 1 . . . . . . . . 4040 1 36 . 1 1 10 10 GLU CB C 13 26.5 0.20 . 1 . . . . . . . . 4040 1 37 . 1 1 10 10 GLU N N 15 117.5 0.20 . 1 . . . . . . . . 4040 1 38 . 1 1 11 11 ILE H H 1 8.52 0.20 . 1 . . . . . . . . 4040 1 39 . 1 1 11 11 ILE HA H 1 3.48 0.02 . 1 . . . . . . . . 4040 1 40 . 1 1 11 11 ILE C C 13 177.4 0.20 . 1 . . . . . . . . 4040 1 41 . 1 1 11 11 ILE CA C 13 64.5 0.20 . 1 . . . . . . . . 4040 1 42 . 1 1 11 11 ILE CB C 13 35.6 0.20 . 1 . . . . . . . . 4040 1 43 . 1 1 11 11 ILE N N 15 120.4 0.20 . 1 . . . . . . . . 4040 1 44 . 1 1 12 12 ILE H H 1 8.77 0.20 . 1 . . . . . . . . 4040 1 45 . 1 1 12 12 ILE HA H 1 3.52 0.02 . 1 . . . . . . . . 4040 1 46 . 1 1 12 12 ILE C C 13 178.7 0.20 . 1 . . . . . . . . 4040 1 47 . 1 1 12 12 ILE CA C 13 63.0 0.20 . 1 . . . . . . . . 4040 1 48 . 1 1 12 12 ILE CB C 13 35.6 0.20 . 1 . . . . . . . . 4040 1 49 . 1 1 12 12 ILE N N 15 120.5 0.20 . 1 . . . . . . . . 4040 1 50 . 1 1 13 13 THR H H 1 8.33 0.20 . 1 . . . . . . . . 4040 1 51 . 1 1 13 13 THR HA H 1 4.07 0.02 . 1 . . . . . . . . 4040 1 52 . 1 1 13 13 THR C C 13 176.3 0.20 . 1 . . . . . . . . 4040 1 53 . 1 1 13 13 THR CA C 13 66.0 0.20 . 1 . . . . . . . . 4040 1 54 . 1 1 13 13 THR CB C 13 66.5 0.20 . 1 . . . . . . . . 4040 1 55 . 1 1 13 13 THR N N 15 120.6 0.20 . 1 . . . . . . . . 4040 1 56 . 1 1 14 14 VAL H H 1 8.77 0.20 . 1 . . . . . . . . 4040 1 57 . 1 1 14 14 VAL HA H 1 3.54 0.02 . 1 . . . . . . . . 4040 1 58 . 1 1 14 14 VAL C C 13 177.8 0.20 . 1 . . . . . . . . 4040 1 59 . 1 1 14 14 VAL CA C 13 65.3 0.20 . 1 . . . . . . . . 4040 1 60 . 1 1 14 14 VAL CB C 13 28.9 0.20 . 1 . . . . . . . . 4040 1 61 . 1 1 14 14 VAL N N 15 120.7 0.20 . 1 . . . . . . . . 4040 1 62 . 1 1 15 15 ALA H H 1 9.03 0.20 . 1 . . . . . . . . 4040 1 63 . 1 1 15 15 ALA HA H 1 3.84 0.02 . 1 . . . . . . . . 4040 1 64 . 1 1 15 15 ALA C C 13 178.6 0.20 . 1 . . . . . . . . 4040 1 65 . 1 1 15 15 ALA CA C 13 53.0 0.20 . 1 . . . . . . . . 4040 1 66 . 1 1 15 15 ALA CB C 13 15.9 0.20 . 1 . . . . . . . . 4040 1 67 . 1 1 15 15 ALA N N 15 121.3 0.20 . 1 . . . . . . . . 4040 1 68 . 1 1 16 16 SER H H 1 8.52 0.20 . 1 . . . . . . . . 4040 1 69 . 1 1 16 16 SER HA H 1 4.29 0.02 . 1 . . . . . . . . 4040 1 70 . 1 1 16 16 SER C C 13 177.2 0.20 . 1 . . . . . . . . 4040 1 71 . 1 1 16 16 SER CA C 13 59.7 0.20 . 1 . . . . . . . . 4040 1 72 . 1 1 16 16 SER N N 15 112.6 0.20 . 1 . . . . . . . . 4040 1 73 . 1 1 17 17 ILE H H 1 7.95 0.20 . 1 . . . . . . . . 4040 1 74 . 1 1 17 17 ILE HA H 1 3.38 0.02 . 1 . . . . . . . . 4040 1 75 . 1 1 17 17 ILE C C 13 176.7 0.20 . 1 . . . . . . . . 4040 1 76 . 1 1 17 17 ILE CA C 13 63.5 0.20 . 1 . . . . . . . . 4040 1 77 . 1 1 17 17 ILE CB C 13 35.7 0.20 . 1 . . . . . . . . 4040 1 78 . 1 1 17 17 ILE N N 15 122.5 0.20 . 1 . . . . . . . . 4040 1 79 . 1 1 18 18 LEU H H 1 7.93 0.20 . 1 . . . . . . . . 4040 1 80 . 1 1 18 18 LEU HA H 1 3.73 0.02 . 1 . . . . . . . . 4040 1 81 . 1 1 18 18 LEU C C 13 179.3 0.20 . 1 . . . . . . . . 4040 1 82 . 1 1 18 18 LEU CA C 13 56.0 0.20 . 1 . . . . . . . . 4040 1 83 . 1 1 18 18 LEU CB C 13 37.8 0.20 . 1 . . . . . . . . 4040 1 84 . 1 1 18 18 LEU N N 15 118.3 0.20 . 1 . . . . . . . . 4040 1 85 . 1 1 19 19 ILE H H 1 8.24 0.20 . 1 . . . . . . . . 4040 1 86 . 1 1 19 19 ILE HA H 1 3.48 0.02 . 1 . . . . . . . . 4040 1 87 . 1 1 19 19 ILE C C 13 180.0 0.20 . 1 . . . . . . . . 4040 1 88 . 1 1 19 19 ILE CA C 13 63.0 0.20 . 1 . . . . . . . . 4040 1 89 . 1 1 19 19 ILE CB C 13 34.5 0.20 . 1 . . . . . . . . 4040 1 90 . 1 1 19 19 ILE N N 15 119.1 0.20 . 1 . . . . . . . . 4040 1 91 . 1 1 20 20 LYS H H 1 8.06 0.20 . 1 . . . . . . . . 4040 1 92 . 1 1 20 20 LYS C C 13 178.4 0.20 . 1 . . . . . . . . 4040 1 93 . 1 1 20 20 LYS CA C 13 56.9 0.20 . 1 . . . . . . . . 4040 1 94 . 1 1 20 20 LYS CB C 13 29.5 0.20 . 1 . . . . . . . . 4040 1 95 . 1 1 20 20 LYS N N 15 123.9 0.20 . 1 . . . . . . . . 4040 1 96 . 1 1 21 21 PHE H H 1 7.86 0.20 . 1 . . . . . . . . 4040 1 97 . 1 1 21 21 PHE HA H 1 4.74 0.02 . 1 . . . . . . . . 4040 1 98 . 1 1 21 21 PHE C C 13 174.2 0.20 . 1 . . . . . . . . 4040 1 99 . 1 1 21 21 PHE CA C 13 53.4 0.20 . 1 . . . . . . . . 4040 1 100 . 1 1 21 21 PHE CB C 13 34.7 0.20 . 1 . . . . . . . . 4040 1 101 . 1 1 21 21 PHE N N 15 116.9 0.20 . 1 . . . . . . . . 4040 1 102 . 1 1 22 22 SER H H 1 8.03 0.20 . 1 . . . . . . . . 4040 1 103 . 1 1 22 22 SER HA H 1 4.36 0.02 . 1 . . . . . . . . 4040 1 104 . 1 1 22 22 SER C C 13 174.8 0.20 . 1 . . . . . . . . 4040 1 105 . 1 1 22 22 SER CA C 13 56.9 0.20 . 1 . . . . . . . . 4040 1 106 . 1 1 22 22 SER CB C 13 58.3 0.20 . 1 . . . . . . . . 4040 1 107 . 1 1 22 22 SER N N 15 111.4 0.20 . 1 . . . . . . . . 4040 1 108 . 1 1 23 23 ARG H H 1 8.60 0.20 . 1 . . . . . . . . 4040 1 109 . 1 1 23 23 ARG HA H 1 4.99 0.02 . 1 . . . . . . . . 4040 1 110 . 1 1 23 23 ARG C C 13 177.2 0.20 . 1 . . . . . . . . 4040 1 111 . 1 1 23 23 ARG CA C 13 48.5 0.20 . 1 . . . . . . . . 4040 1 112 . 1 1 23 23 ARG CB C 13 24.1 0.20 . 1 . . . . . . . . 4040 1 113 . 1 1 23 23 ARG N N 15 117.4 0.20 . 1 . . . . . . . . 4040 1 114 . 1 1 24 24 GLU H H 1 9.25 0.20 . 1 . . . . . . . . 4040 1 115 . 1 1 24 24 GLU HA H 1 3.51 0.02 . 1 . . . . . . . . 4040 1 116 . 1 1 24 24 GLU C C 13 175.9 0.20 . 1 . . . . . . . . 4040 1 117 . 1 1 24 24 GLU CA C 13 57.4 0.20 . 1 . . . . . . . . 4040 1 118 . 1 1 24 24 GLU CB C 13 25.9 0.20 . 1 . . . . . . . . 4040 1 119 . 1 1 24 24 GLU N N 15 121.7 0.20 . 1 . . . . . . . . 4040 1 120 . 1 1 25 25 ASP H H 1 8.66 0.20 . 1 . . . . . . . . 4040 1 121 . 1 1 25 25 ASP HA H 1 4.17 0.02 . 1 . . . . . . . . 4040 1 122 . 1 1 25 25 ASP C C 13 178.3 0.20 . 1 . . . . . . . . 4040 1 123 . 1 1 25 25 ASP CA C 13 53.5 0.20 . 1 . . . . . . . . 4040 1 124 . 1 1 25 25 ASP CB C 13 36.7 0.20 . 1 . . . . . . . . 4040 1 125 . 1 1 25 25 ASP N N 15 115.7 0.20 . 1 . . . . . . . . 4040 1 126 . 1 1 26 26 ILE H H 1 7.34 0.20 . 1 . . . . . . . . 4040 1 127 . 1 1 26 26 ILE HA H 1 3.59 0.02 . 1 . . . . . . . . 4040 1 128 . 1 1 26 26 ILE C C 13 174.8 0.20 . 1 . . . . . . . . 4040 1 129 . 1 1 26 26 ILE CA C 13 62.2 0.20 . 1 . . . . . . . . 4040 1 130 . 1 1 26 26 ILE CB C 13 35.9 0.20 . 1 . . . . . . . . 4040 1 131 . 1 1 26 26 ILE N N 15 119.9 0.20 . 1 . . . . . . . . 4040 1 132 . 1 1 27 27 VAL H H 1 6.20 0.20 . 1 . . . . . . . . 4040 1 133 . 1 1 27 27 VAL HA H 1 2.75 0.02 . 1 . . . . . . . . 4040 1 134 . 1 1 27 27 VAL C C 13 175.9 0.20 . 1 . . . . . . . . 4040 1 135 . 1 1 27 27 VAL CA C 13 61.3 0.20 . 1 . . . . . . . . 4040 1 136 . 1 1 27 27 VAL CB C 13 29.3 0.20 . 1 . . . . . . . . 4040 1 137 . 1 1 27 27 VAL N N 15 112.8 0.20 . 1 . . . . . . . . 4040 1 138 . 1 1 28 28 GLU H H 1 7.81 0.20 . 1 . . . . . . . . 4040 1 139 . 1 1 28 28 GLU HA H 1 3.73 0.02 . 1 . . . . . . . . 4040 1 140 . 1 1 28 28 GLU C C 13 175.4 0.20 . 1 . . . . . . . . 4040 1 141 . 1 1 28 28 GLU CA C 13 55.0 0.20 . 1 . . . . . . . . 4040 1 142 . 1 1 28 28 GLU CB C 13 27.2 0.20 . 1 . . . . . . . . 4040 1 143 . 1 1 28 28 GLU N N 15 114.1 0.20 . 1 . . . . . . . . 4040 1 144 . 1 1 29 29 ASN H H 1 6.86 0.20 . 1 . . . . . . . . 4040 1 145 . 1 1 29 29 ASN HA H 1 4.82 0.02 . 1 . . . . . . . . 4040 1 146 . 1 1 29 29 ASN C C 13 173.4 0.20 . 1 . . . . . . . . 4040 1 147 . 1 1 29 29 ASN CA C 13 49.3 0.20 . 1 . . . . . . . . 4040 1 148 . 1 1 29 29 ASN CB C 13 37.5 0.20 . 1 . . . . . . . . 4040 1 149 . 1 1 29 29 ASN N N 15 118.1 0.20 . 1 . . . . . . . . 4040 1 150 . 1 1 30 30 ARG H H 1 8.61 0.20 . 1 . . . . . . . . 4040 1 151 . 1 1 30 30 ARG HA H 1 4.75 0.02 . 1 . . . . . . . . 4040 1 152 . 1 1 30 30 ARG C C 13 177.3 0.20 . 1 . . . . . . . . 4040 1 153 . 1 1 30 30 ARG CA C 13 56.8 0.20 . 1 . . . . . . . . 4040 1 154 . 1 1 30 30 ARG CB C 13 26.7 0.20 . 1 . . . . . . . . 4040 1 155 . 1 1 30 30 ARG N N 15 126.3 0.20 . 1 . . . . . . . . 4040 1 156 . 1 1 31 31 ALA H H 1 8.16 0.20 . 1 . . . . . . . . 4040 1 157 . 1 1 31 31 ALA HA H 1 3.99 0.02 . 1 . . . . . . . . 4040 1 158 . 1 1 31 31 ALA C C 13 181.0 0.20 . 1 . . . . . . . . 4040 1 159 . 1 1 31 31 ALA CA C 13 52.7 0.20 . 1 . . . . . . . . 4040 1 160 . 1 1 31 31 ALA CB C 13 15.4 0.20 . 1 . . . . . . . . 4040 1 161 . 1 1 31 31 ALA N N 15 119.0 0.20 . 1 . . . . . . . . 4040 1 162 . 1 1 32 32 ASN H H 1 8.26 0.20 . 1 . . . . . . . . 4040 1 163 . 1 1 32 32 ASN HA H 1 4.53 0.02 . 1 . . . . . . . . 4040 1 164 . 1 1 32 32 ASN C C 13 178.3 0.20 . 1 . . . . . . . . 4040 1 165 . 1 1 32 32 ASN CA C 13 52.5 0.20 . 1 . . . . . . . . 4040 1 166 . 1 1 32 32 ASN CB C 13 34.5 0.20 . 1 . . . . . . . . 4040 1 167 . 1 1 32 32 ASN N N 15 119.4 0.20 . 1 . . . . . . . . 4040 1 168 . 1 1 33 33 PHE H H 1 9.28 0.20 . 1 . . . . . . . . 4040 1 169 . 1 1 33 33 PHE C C 13 177.8 0.20 . 1 . . . . . . . . 4040 1 170 . 1 1 33 33 PHE CA C 13 56.7 0.20 . 1 . . . . . . . . 4040 1 171 . 1 1 33 33 PHE CB C 13 35.8 0.20 . 1 . . . . . . . . 4040 1 172 . 1 1 33 33 PHE N N 15 125.1 0.20 . 1 . . . . . . . . 4040 1 173 . 1 1 34 34 ILE H H 1 8.27 0.20 . 1 . . . . . . . . 4040 1 174 . 1 1 34 34 ILE HA H 1 3.21 0.02 . 1 . . . . . . . . 4040 1 175 . 1 1 34 34 ILE C C 13 177.1 0.20 . 1 . . . . . . . . 4040 1 176 . 1 1 34 34 ILE CA C 13 62.8 0.20 . 1 . . . . . . . . 4040 1 177 . 1 1 34 34 ILE CB C 13 34.9 0.20 . 1 . . . . . . . . 4040 1 178 . 1 1 34 34 ILE N N 15 118.2 0.20 . 1 . . . . . . . . 4040 1 179 . 1 1 35 35 ALA H H 1 7.75 0.20 . 1 . . . . . . . . 4040 1 180 . 1 1 35 35 ALA HA H 1 4.15 0.02 . 1 . . . . . . . . 4040 1 181 . 1 1 35 35 ALA C C 13 180.3 0.20 . 1 . . . . . . . . 4040 1 182 . 1 1 35 35 ALA CA C 13 52.8 0.20 . 1 . . . . . . . . 4040 1 183 . 1 1 35 35 ALA CB C 13 15.3 0.20 . 1 . . . . . . . . 4040 1 184 . 1 1 35 35 ALA N N 15 120.3 0.20 . 1 . . . . . . . . 4040 1 185 . 1 1 36 36 PHE H H 1 8.27 0.20 . 1 . . . . . . . . 4040 1 186 . 1 1 36 36 PHE HA H 1 4.20 0.02 . 1 . . . . . . . . 4040 1 187 . 1 1 36 36 PHE C C 13 176.9 0.20 . 1 . . . . . . . . 4040 1 188 . 1 1 36 36 PHE CA C 13 59.5 0.20 . 1 . . . . . . . . 4040 1 189 . 1 1 36 36 PHE CB C 13 37.3 0.20 . 1 . . . . . . . . 4040 1 190 . 1 1 36 36 PHE N N 15 121.2 0.20 . 1 . . . . . . . . 4040 1 191 . 1 1 37 37 LEU H H 1 8.54 0.20 . 1 . . . . . . . . 4040 1 192 . 1 1 37 37 LEU HA H 1 3.69 0.02 . 1 . . . . . . . . 4040 1 193 . 1 1 37 37 LEU C C 13 178.5 0.20 . 1 . . . . . . . . 4040 1 194 . 1 1 37 37 LEU CA C 13 55.0 0.20 . 1 . . . . . . . . 4040 1 195 . 1 1 37 37 LEU CB C 13 38.6 0.20 . 1 . . . . . . . . 4040 1 196 . 1 1 37 37 LEU N N 15 118.3 0.20 . 1 . . . . . . . . 4040 1 197 . 1 1 38 38 ASN H H 1 8.30 0.20 . 1 . . . . . . . . 4040 1 198 . 1 1 38 38 ASN HA H 1 4.61 0.02 . 1 . . . . . . . . 4040 1 199 . 1 1 38 38 ASN C C 13 179.2 0.20 . 1 . . . . . . . . 4040 1 200 . 1 1 38 38 ASN CA C 13 52.4 0.20 . 1 . . . . . . . . 4040 1 201 . 1 1 38 38 ASN CB C 13 35.5 0.20 . 1 . . . . . . . . 4040 1 202 . 1 1 38 38 ASN N N 15 115.4 0.20 . 1 . . . . . . . . 4040 1 203 . 1 1 39 39 GLU H H 1 8.12 0.20 . 1 . . . . . . . . 4040 1 204 . 1 1 39 39 GLU HA H 1 4.03 0.02 . 1 . . . . . . . . 4040 1 205 . 1 1 39 39 GLU C C 13 178.4 0.20 . 1 . . . . . . . . 4040 1 206 . 1 1 39 39 GLU CA C 13 56.6 0.20 . 1 . . . . . . . . 4040 1 207 . 1 1 39 39 GLU CB C 13 27.1 0.20 . 1 . . . . . . . . 4040 1 208 . 1 1 39 39 GLU N N 15 123.0 0.20 . 1 . . . . . . . . 4040 1 209 . 1 1 40 40 ILE H H 1 7.47 0.20 . 1 . . . . . . . . 4040 1 210 . 1 1 40 40 ILE HA H 1 4.46 0.02 . 1 . . . . . . . . 4040 1 211 . 1 1 40 40 ILE C C 13 176.0 0.20 . 1 . . . . . . . . 4040 1 212 . 1 1 40 40 ILE CA C 13 58.1 0.20 . 1 . . . . . . . . 4040 1 213 . 1 1 40 40 ILE CB C 13 34.7 0.20 . 1 . . . . . . . . 4040 1 214 . 1 1 40 40 ILE N N 15 109.3 0.20 . 1 . . . . . . . . 4040 1 215 . 1 1 41 41 GLY H H 1 7.36 0.20 . 1 . . . . . . . . 4040 1 216 . 1 1 41 41 GLY HA2 H 1 3.67 0.02 . 2 . . . . . . . . 4040 1 217 . 1 1 41 41 GLY HA3 H 1 4.10 0.02 . 2 . . . . . . . . 4040 1 218 . 1 1 41 41 GLY C C 13 178.3 0.20 . 1 . . . . . . . . 4040 1 219 . 1 1 41 41 GLY CA C 13 43.9 0.20 . 1 . . . . . . . . 4040 1 220 . 1 1 41 41 GLY N N 15 106.7 0.20 . 1 . . . . . . . . 4040 1 221 . 1 1 42 42 VAL H H 1 8.02 0.20 . 1 . . . . . . . . 4040 1 222 . 1 1 42 42 VAL HA H 1 3.86 0.02 . 1 . . . . . . . . 4040 1 223 . 1 1 42 42 VAL C C 13 174.4 0.20 . 1 . . . . . . . . 4040 1 224 . 1 1 42 42 VAL CA C 13 61.2 0.20 . 1 . . . . . . . . 4040 1 225 . 1 1 42 42 VAL CB C 13 27.8 0.20 . 1 . . . . . . . . 4040 1 226 . 1 1 42 42 VAL N N 15 123.1 0.20 . 1 . . . . . . . . 4040 1 227 . 1 1 43 43 THR H H 1 7.76 0.20 . 1 . . . . . . . . 4040 1 228 . 1 1 43 43 THR HA H 1 4.48 0.02 . 1 . . . . . . . . 4040 1 229 . 1 1 43 43 THR C C 13 173.0 0.20 . 1 . . . . . . . . 4040 1 230 . 1 1 43 43 THR CA C 13 56.6 0.20 . 1 . . . . . . . . 4040 1 231 . 1 1 43 43 THR CB C 13 70.8 0.20 . 1 . . . . . . . . 4040 1 232 . 1 1 43 43 THR N N 15 115.9 0.20 . 1 . . . . . . . . 4040 1 233 . 1 1 44 44 HIS H H 1 8.72 0.20 . 1 . . . . . . . . 4040 1 234 . 1 1 44 44 HIS HA H 1 5.16 0.02 . 1 . . . . . . . . 4040 1 235 . 1 1 44 44 HIS C C 13 176.4 0.20 . 1 . . . . . . . . 4040 1 236 . 1 1 44 44 HIS CA C 13 54.1 0.20 . 1 . . . . . . . . 4040 1 237 . 1 1 44 44 HIS CB C 13 31.4 0.20 . 1 . . . . . . . . 4040 1 238 . 1 1 44 44 HIS N N 15 114.8 0.20 . 1 . . . . . . . . 4040 1 239 . 1 1 45 45 GLU H H 1 8.67 0.20 . 1 . . . . . . . . 4040 1 240 . 1 1 45 45 GLU HA H 1 3.63 0.02 . 1 . . . . . . . . 4040 1 241 . 1 1 45 45 GLU C C 13 176.1 0.20 . 1 . . . . . . . . 4040 1 242 . 1 1 45 45 GLU CA C 13 54.7 0.20 . 1 . . . . . . . . 4040 1 243 . 1 1 45 45 GLU CB C 13 24.8 0.20 . 1 . . . . . . . . 4040 1 244 . 1 1 45 45 GLU N N 15 126.8 0.20 . 1 . . . . . . . . 4040 1 245 . 1 1 46 46 GLY H H 1 8.42 0.20 . 1 . . . . . . . . 4040 1 246 . 1 1 46 46 GLY HA2 H 1 3.45 0.02 . 2 . . . . . . . . 4040 1 247 . 1 1 46 46 GLY HA3 H 1 4.04 0.02 . 2 . . . . . . . . 4040 1 248 . 1 1 46 46 GLY C C 13 174.0 0.20 . 1 . . . . . . . . 4040 1 249 . 1 1 46 46 GLY CA C 13 42.6 0.20 . 1 . . . . . . . . 4040 1 250 . 1 1 46 46 GLY N N 15 102.7 0.20 . 1 . . . . . . . . 4040 1 251 . 1 1 47 47 ARG H H 1 7.72 0.20 . 1 . . . . . . . . 4040 1 252 . 1 1 47 47 ARG HA H 1 4.64 0.02 . 1 . . . . . . . . 4040 1 253 . 1 1 47 47 ARG C C 13 175.6 0.20 . 1 . . . . . . . . 4040 1 254 . 1 1 47 47 ARG CA C 13 51.8 0.20 . 1 . . . . . . . . 4040 1 255 . 1 1 47 47 ARG CB C 13 30.0 0.20 . 1 . . . . . . . . 4040 1 256 . 1 1 47 47 ARG N N 15 119.8 0.20 . 1 . . . . . . . . 4040 1 257 . 1 1 48 48 LYS H H 1 8.40 0.20 . 1 . . . . . . . . 4040 1 258 . 1 1 48 48 LYS HA H 1 4.21 0.02 . 1 . . . . . . . . 4040 1 259 . 1 1 48 48 LYS C C 13 178.0 0.20 . 1 . . . . . . . . 4040 1 260 . 1 1 48 48 LYS CA C 13 54.3 0.20 . 1 . . . . . . . . 4040 1 261 . 1 1 48 48 LYS CB C 13 30.4 0.20 . 1 . . . . . . . . 4040 1 262 . 1 1 48 48 LYS N N 15 120.0 0.20 . 1 . . . . . . . . 4040 1 263 . 1 1 49 49 LEU H H 1 9.19 0.20 . 1 . . . . . . . . 4040 1 264 . 1 1 49 49 LEU HA H 1 4.17 0.02 . 1 . . . . . . . . 4040 1 265 . 1 1 49 49 LEU C C 13 176.4 0.20 . 1 . . . . . . . . 4040 1 266 . 1 1 49 49 LEU CA C 13 52.6 0.20 . 1 . . . . . . . . 4040 1 267 . 1 1 49 49 LEU CB C 13 41.5 0.20 . 1 . . . . . . . . 4040 1 268 . 1 1 49 49 LEU N N 15 123.8 0.20 . 1 . . . . . . . . 4040 1 269 . 1 1 50 50 ASN H H 1 8.03 0.20 . 1 . . . . . . . . 4040 1 270 . 1 1 50 50 ASN HA H 1 4.78 0.02 . 1 . . . . . . . . 4040 1 271 . 1 1 50 50 ASN C C 13 174.5 0.20 . 1 . . . . . . . . 4040 1 272 . 1 1 50 50 ASN CA C 13 49.3 0.20 . 1 . . . . . . . . 4040 1 273 . 1 1 50 50 ASN CB C 13 38.3 0.20 . 1 . . . . . . . . 4040 1 274 . 1 1 50 50 ASN N N 15 115.8 0.20 . 1 . . . . . . . . 4040 1 275 . 1 1 51 51 GLN H H 1 9.03 0.20 . 1 . . . . . . . . 4040 1 276 . 1 1 51 51 GLN C C 13 177.8 0.20 . 1 . . . . . . . . 4040 1 277 . 1 1 51 51 GLN CA C 13 57.9 0.20 . 1 . . . . . . . . 4040 1 278 . 1 1 51 51 GLN CB C 13 25.7 0.20 . 1 . . . . . . . . 4040 1 279 . 1 1 51 51 GLN N N 15 117.7 0.20 . 1 . . . . . . . . 4040 1 280 . 1 1 52 52 ASN H H 1 8.52 0.20 . 1 . . . . . . . . 4040 1 281 . 1 1 52 52 ASN HA H 1 4.66 0.02 . 1 . . . . . . . . 4040 1 282 . 1 1 52 52 ASN C C 13 177.8 0.20 . 1 . . . . . . . . 4040 1 283 . 1 1 52 52 ASN CA C 13 53.4 0.20 . 1 . . . . . . . . 4040 1 284 . 1 1 52 52 ASN CB C 13 35.9 0.20 . 1 . . . . . . . . 4040 1 285 . 1 1 52 52 ASN N N 15 117.5 0.20 . 1 . . . . . . . . 4040 1 286 . 1 1 53 53 SER H H 1 8.87 0.20 . 1 . . . . . . . . 4040 1 287 . 1 1 53 53 SER HA H 1 4.16 0.02 . 1 . . . . . . . . 4040 1 288 . 1 1 53 53 SER C C 13 176.4 0.20 . 1 . . . . . . . . 4040 1 289 . 1 1 53 53 SER CA C 13 58.4 0.20 . 1 . . . . . . . . 4040 1 290 . 1 1 53 53 SER CB C 13 60.0 0.20 . 1 . . . . . . . . 4040 1 291 . 1 1 53 53 SER N N 15 118.9 0.20 . 1 . . . . . . . . 4040 1 292 . 1 1 54 54 PHE H H 1 8.60 0.20 . 1 . . . . . . . . 4040 1 293 . 1 1 54 54 PHE HA H 1 3.95 0.02 . 1 . . . . . . . . 4040 1 294 . 1 1 54 54 PHE C C 13 176.1 0.20 . 1 . . . . . . . . 4040 1 295 . 1 1 54 54 PHE CA C 13 58.8 0.20 . 1 . . . . . . . . 4040 1 296 . 1 1 54 54 PHE CB C 13 37.4 0.20 . 1 . . . . . . . . 4040 1 297 . 1 1 54 54 PHE N N 15 122.2 0.20 . 1 . . . . . . . . 4040 1 298 . 1 1 55 55 ARG H H 1 7.56 0.20 . 1 . . . . . . . . 4040 1 299 . 1 1 55 55 ARG HA H 1 3.85 0.02 . 1 . . . . . . . . 4040 1 300 . 1 1 55 55 ARG C C 13 178.8 0.20 . 1 . . . . . . . . 4040 1 301 . 1 1 55 55 ARG CA C 13 56.8 0.20 . 1 . . . . . . . . 4040 1 302 . 1 1 55 55 ARG CB C 13 27.6 0.20 . 1 . . . . . . . . 4040 1 303 . 1 1 55 55 ARG N N 15 115.9 0.20 . 1 . . . . . . . . 4040 1 304 . 1 1 56 56 LYS H H 1 7.81 0.20 . 1 . . . . . . . . 4040 1 305 . 1 1 56 56 LYS HA H 1 3.93 0.02 . 1 . . . . . . . . 4040 1 306 . 1 1 56 56 LYS C C 13 177.8 0.20 . 1 . . . . . . . . 4040 1 307 . 1 1 56 56 LYS CA C 13 57.2 0.20 . 1 . . . . . . . . 4040 1 308 . 1 1 56 56 LYS CB C 13 30.4 0.20 . 1 . . . . . . . . 4040 1 309 . 1 1 56 56 LYS N N 15 120.8 0.20 . 1 . . . . . . . . 4040 1 310 . 1 1 57 57 ILE H H 1 7.92 0.20 . 1 . . . . . . . . 4040 1 311 . 1 1 57 57 ILE HA H 1 3.65 0.02 . 1 . . . . . . . . 4040 1 312 . 1 1 57 57 ILE C C 13 177.7 0.20 . 1 . . . . . . . . 4040 1 313 . 1 1 57 57 ILE CA C 13 62.2 0.20 . 1 . . . . . . . . 4040 1 314 . 1 1 57 57 ILE CB C 13 35.3 0.20 . 1 . . . . . . . . 4040 1 315 . 1 1 57 57 ILE N N 15 116.6 0.20 . 1 . . . . . . . . 4040 1 316 . 1 1 58 58 VAL H H 1 7.23 0.20 . 1 . . . . . . . . 4040 1 317 . 1 1 58 58 VAL HA H 1 3.56 0.02 . 1 . . . . . . . . 4040 1 318 . 1 1 58 58 VAL C C 13 178.9 0.20 . 1 . . . . . . . . 4040 1 319 . 1 1 58 58 VAL CA C 13 63.0 0.20 . 1 . . . . . . . . 4040 1 320 . 1 1 58 58 VAL CB C 13 29.5 0.20 . 1 . . . . . . . . 4040 1 321 . 1 1 58 58 VAL N N 15 114.5 0.20 . 1 . . . . . . . . 4040 1 322 . 1 1 59 59 SER H H 1 8.20 0.20 . 1 . . . . . . . . 4040 1 323 . 1 1 59 59 SER HA H 1 4.30 0.02 . 1 . . . . . . . . 4040 1 324 . 1 1 59 59 SER C C 13 175.5 0.20 . 1 . . . . . . . . 4040 1 325 . 1 1 59 59 SER CA C 13 58.6 0.20 . 1 . . . . . . . . 4040 1 326 . 1 1 59 59 SER CB C 13 60.8 0.20 . 1 . . . . . . . . 4040 1 327 . 1 1 59 59 SER N N 15 115.1 0.20 . 1 . . . . . . . . 4040 1 328 . 1 1 60 60 GLU H H 1 7.55 0.20 . 1 . . . . . . . . 4040 1 329 . 1 1 60 60 GLU HA H 1 4.25 0.02 . 1 . . . . . . . . 4040 1 330 . 1 1 60 60 GLU C C 13 177.1 0.20 . 1 . . . . . . . . 4040 1 331 . 1 1 60 60 GLU CA C 13 53.9 0.20 . 1 . . . . . . . . 4040 1 332 . 1 1 60 60 GLU CB C 13 27.1 0.20 . 1 . . . . . . . . 4040 1 333 . 1 1 60 60 GLU N N 15 118.9 0.20 . 1 . . . . . . . . 4040 1 334 . 1 1 61 61 LEU H H 1 7.13 0.20 . 1 . . . . . . . . 4040 1 335 . 1 1 61 61 LEU HA H 1 4.58 0.02 . 1 . . . . . . . . 4040 1 336 . 1 1 61 61 LEU C C 13 177.8 0.20 . 1 . . . . . . . . 4040 1 337 . 1 1 61 61 LEU CA C 13 52.8 0.20 . 1 . . . . . . . . 4040 1 338 . 1 1 61 61 LEU CB C 13 40.3 0.20 . 1 . . . . . . . . 4040 1 339 . 1 1 61 61 LEU N N 15 120.9 0.20 . 1 . . . . . . . . 4040 1 340 . 1 1 62 62 THR H H 1 9.28 0.20 . 1 . . . . . . . . 4040 1 341 . 1 1 62 62 THR HA H 1 4.49 0.02 . 1 . . . . . . . . 4040 1 342 . 1 1 62 62 THR C C 13 175.7 0.20 . 1 . . . . . . . . 4040 1 343 . 1 1 62 62 THR CA C 13 58.0 0.20 . 1 . . . . . . . . 4040 1 344 . 1 1 62 62 THR CB C 13 69.3 0.20 . 1 . . . . . . . . 4040 1 345 . 1 1 62 62 THR N N 15 116.6 0.20 . 1 . . . . . . . . 4040 1 346 . 1 1 63 63 GLN H H 1 9.06 0.20 . 1 . . . . . . . . 4040 1 347 . 1 1 63 63 GLN HA H 1 4.76 0.02 . 1 . . . . . . . . 4040 1 348 . 1 1 63 63 GLN C C 13 178.8 0.20 . 1 . . . . . . . . 4040 1 349 . 1 1 63 63 GLN CA C 13 56.8 0.20 . 1 . . . . . . . . 4040 1 350 . 1 1 63 63 GLN CB C 13 25.6 0.20 . 1 . . . . . . . . 4040 1 351 . 1 1 63 63 GLN N N 15 120.0 0.20 . 1 . . . . . . . . 4040 1 352 . 1 1 64 64 GLU H H 1 8.49 0.20 . 1 . . . . . . . . 4040 1 353 . 1 1 64 64 GLU HA H 1 3.97 0.02 . 1 . . . . . . . . 4040 1 354 . 1 1 64 64 GLU C C 13 178.9 0.20 . 1 . . . . . . . . 4040 1 355 . 1 1 64 64 GLU CA C 13 57.4 0.20 . 1 . . . . . . . . 4040 1 356 . 1 1 64 64 GLU CB C 13 26.5 0.20 . 1 . . . . . . . . 4040 1 357 . 1 1 64 64 GLU N N 15 119.7 0.20 . 1 . . . . . . . . 4040 1 358 . 1 1 65 65 ASP H H 1 7.95 0.20 . 1 . . . . . . . . 4040 1 359 . 1 1 65 65 ASP HA H 1 4.27 0.02 . 1 . . . . . . . . 4040 1 360 . 1 1 65 65 ASP C C 13 178.2 0.20 . 1 . . . . . . . . 4040 1 361 . 1 1 65 65 ASP CA C 13 55.0 0.20 . 1 . . . . . . . . 4040 1 362 . 1 1 65 65 ASP CB C 13 39.0 0.20 . 1 . . . . . . . . 4040 1 363 . 1 1 65 65 ASP N N 15 121.9 0.20 . 1 . . . . . . . . 4040 1 364 . 1 1 66 66 LYS H H 1 8.16 0.20 . 1 . . . . . . . . 4040 1 365 . 1 1 66 66 LYS HA H 1 3.62 0.02 . 1 . . . . . . . . 4040 1 366 . 1 1 66 66 LYS C C 13 177.5 0.20 . 1 . . . . . . . . 4040 1 367 . 1 1 66 66 LYS CA C 13 58.2 0.20 . 1 . . . . . . . . 4040 1 368 . 1 1 66 66 LYS CB C 13 29.5 0.20 . 1 . . . . . . . . 4040 1 369 . 1 1 66 66 LYS N N 15 118.4 0.20 . 1 . . . . . . . . 4040 1 370 . 1 1 67 67 LYS H H 1 7.81 0.20 . 1 . . . . . . . . 4040 1 371 . 1 1 67 67 LYS HA H 1 3.84 0.02 . 1 . . . . . . . . 4040 1 372 . 1 1 67 67 LYS C C 13 178.4 0.20 . 1 . . . . . . . . 4040 1 373 . 1 1 67 67 LYS CA C 13 56.9 0.20 . 1 . . . . . . . . 4040 1 374 . 1 1 67 67 LYS CB C 13 29.5 0.20 . 1 . . . . . . . . 4040 1 375 . 1 1 67 67 LYS N N 15 118.9 0.20 . 1 . . . . . . . . 4040 1 376 . 1 1 68 68 THR H H 1 7.95 0.20 . 1 . . . . . . . . 4040 1 377 . 1 1 68 68 THR HA H 1 3.89 0.02 . 1 . . . . . . . . 4040 1 378 . 1 1 68 68 THR C C 13 176.1 0.20 . 1 . . . . . . . . 4040 1 379 . 1 1 68 68 THR CA C 13 64.0 0.20 . 1 . . . . . . . . 4040 1 380 . 1 1 68 68 THR CB C 13 66.1 0.20 . 1 . . . . . . . . 4040 1 381 . 1 1 68 68 THR N N 15 116.9 0.20 . 1 . . . . . . . . 4040 1 382 . 1 1 69 69 LEU H H 1 7.96 0.20 . 1 . . . . . . . . 4040 1 383 . 1 1 69 69 LEU HA H 1 4.08 0.02 . 1 . . . . . . . . 4040 1 384 . 1 1 69 69 LEU C C 13 178.9 0.20 . 1 . . . . . . . . 4040 1 385 . 1 1 69 69 LEU CA C 13 55.4 0.20 . 1 . . . . . . . . 4040 1 386 . 1 1 69 69 LEU CB C 13 39.6 0.20 . 1 . . . . . . . . 4040 1 387 . 1 1 69 69 LEU N N 15 120.4 0.20 . 1 . . . . . . . . 4040 1 388 . 1 1 70 70 ILE H H 1 8.19 0.20 . 1 . . . . . . . . 4040 1 389 . 1 1 70 70 ILE HA H 1 3.56 0.02 . 1 . . . . . . . . 4040 1 390 . 1 1 70 70 ILE C C 13 178.6 0.20 . 1 . . . . . . . . 4040 1 391 . 1 1 70 70 ILE CA C 13 62.5 0.20 . 1 . . . . . . . . 4040 1 392 . 1 1 70 70 ILE CB C 13 35.3 0.20 . 1 . . . . . . . . 4040 1 393 . 1 1 70 70 ILE N N 15 121.2 0.20 . 1 . . . . . . . . 4040 1 394 . 1 1 71 71 ASP H H 1 7.87 0.20 . 1 . . . . . . . . 4040 1 395 . 1 1 71 71 ASP HA H 1 4.37 0.02 . 1 . . . . . . . . 4040 1 396 . 1 1 71 71 ASP C C 13 178.1 0.20 . 1 . . . . . . . . 4040 1 397 . 1 1 71 71 ASP CA C 13 54.3 0.20 . 1 . . . . . . . . 4040 1 398 . 1 1 71 71 ASP CB C 13 37.8 0.20 . 1 . . . . . . . . 4040 1 399 . 1 1 71 71 ASP N N 15 120.1 0.20 . 1 . . . . . . . . 4040 1 400 . 1 1 72 72 GLU H H 1 7.74 0.20 . 1 . . . . . . . . 4040 1 401 . 1 1 72 72 GLU HA H 1 3.90 0.02 . 1 . . . . . . . . 4040 1 402 . 1 1 72 72 GLU C C 13 177.6 0.20 . 1 . . . . . . . . 4040 1 403 . 1 1 72 72 GLU CA C 13 55.8 0.20 . 1 . . . . . . . . 4040 1 404 . 1 1 72 72 GLU CB C 13 28.4 0.20 . 1 . . . . . . . . 4040 1 405 . 1 1 72 72 GLU N N 15 118.3 0.20 . 1 . . . . . . . . 4040 1 406 . 1 1 73 73 PHE H H 1 8.39 0.20 . 1 . . . . . . . . 4040 1 407 . 1 1 73 73 PHE HA H 1 4.50 0.02 . 1 . . . . . . . . 4040 1 408 . 1 1 73 73 PHE C C 13 175.9 0.20 . 1 . . . . . . . . 4040 1 409 . 1 1 73 73 PHE CA C 13 55.8 0.20 . 1 . . . . . . . . 4040 1 410 . 1 1 73 73 PHE N N 15 116.4 0.20 . 1 . . . . . . . . 4040 1 411 . 1 1 74 74 ASN H H 1 8.59 0.20 . 1 . . . . . . . . 4040 1 412 . 1 1 74 74 ASN HA H 1 4.60 0.02 . 1 . . . . . . . . 4040 1 413 . 1 1 74 74 ASN C C 13 176.1 0.20 . 1 . . . . . . . . 4040 1 414 . 1 1 74 74 ASN CA C 13 52.6 0.20 . 1 . . . . . . . . 4040 1 415 . 1 1 74 74 ASN CB C 13 36.3 0.20 . 1 . . . . . . . . 4040 1 416 . 1 1 74 74 ASN N N 15 120.2 0.20 . 1 . . . . . . . . 4040 1 417 . 1 1 75 75 GLU H H 1 9.15 0.20 . 1 . . . . . . . . 4040 1 418 . 1 1 75 75 GLU HA H 1 4.31 0.02 . 1 . . . . . . . . 4040 1 419 . 1 1 75 75 GLU C C 13 177.6 0.20 . 1 . . . . . . . . 4040 1 420 . 1 1 75 75 GLU CA C 13 56.3 0.20 . 1 . . . . . . . . 4040 1 421 . 1 1 75 75 GLU CB C 13 26.7 0.20 . 1 . . . . . . . . 4040 1 422 . 1 1 75 75 GLU N N 15 123.2 0.20 . 1 . . . . . . . . 4040 1 423 . 1 1 76 76 GLY H H 1 8.64 0.20 . 1 . . . . . . . . 4040 1 424 . 1 1 76 76 GLY HA2 H 1 3.99 0.02 . 2 . . . . . . . . 4040 1 425 . 1 1 76 76 GLY HA3 H 1 4.03 0.02 . 2 . . . . . . . . 4040 1 426 . 1 1 76 76 GLY C C 13 175.1 0.20 . 1 . . . . . . . . 4040 1 427 . 1 1 76 76 GLY CA C 13 43.3 0.20 . 1 . . . . . . . . 4040 1 428 . 1 1 76 76 GLY N N 15 109.4 0.20 . 1 . . . . . . . . 4040 1 429 . 1 1 77 77 PHE H H 1 8.04 0.20 . 1 . . . . . . . . 4040 1 430 . 1 1 77 77 PHE C C 13 175.8 0.20 . 1 . . . . . . . . 4040 1 431 . 1 1 77 77 PHE CA C 13 57.8 0.20 . 1 . . . . . . . . 4040 1 432 . 1 1 77 77 PHE N N 15 119.7 0.20 . 1 . . . . . . . . 4040 1 433 . 1 1 78 78 GLU H H 1 8.87 0.20 . 1 . . . . . . . . 4040 1 434 . 1 1 78 78 GLU HA H 1 3.84 0.02 . 1 . . . . . . . . 4040 1 435 . 1 1 78 78 GLU C C 13 178.8 0.20 . 1 . . . . . . . . 4040 1 436 . 1 1 78 78 GLU CA C 13 57.4 0.20 . 1 . . . . . . . . 4040 1 437 . 1 1 78 78 GLU CB C 13 26.5 0.20 . 1 . . . . . . . . 4040 1 438 . 1 1 78 78 GLU N N 15 120.4 0.20 . 1 . . . . . . . . 4040 1 439 . 1 1 79 79 GLY H H 1 8.30 0.20 . 1 . . . . . . . . 4040 1 440 . 1 1 79 79 GLY HA2 H 1 3.75 0.02 . 2 . . . . . . . . 4040 1 441 . 1 1 79 79 GLY HA3 H 1 3.77 0.02 . 2 . . . . . . . . 4040 1 442 . 1 1 79 79 GLY C C 13 175.1 0.20 . 1 . . . . . . . . 4040 1 443 . 1 1 79 79 GLY CA C 13 43.7 0.20 . 1 . . . . . . . . 4040 1 444 . 1 1 79 79 GLY N N 15 105.4 0.20 . 1 . . . . . . . . 4040 1 445 . 1 1 80 80 VAL H H 1 7.32 0.20 . 1 . . . . . . . . 4040 1 446 . 1 1 80 80 VAL HA H 1 3.82 0.02 . 1 . . . . . . . . 4040 1 447 . 1 1 80 80 VAL CA C 13 62.4 0.20 . 1 . . . . . . . . 4040 1 448 . 1 1 80 80 VAL CB C 13 29.5 0.20 . 1 . . . . . . . . 4040 1 449 . 1 1 80 80 VAL N N 15 117.8 0.20 . 1 . . . . . . . . 4040 1 450 . 1 1 81 81 TYR HA H 1 3.78 0.02 . 1 . . . . . . . . 4040 1 451 . 1 1 81 81 TYR C C 13 177.2 0.20 . 1 . . . . . . . . 4040 1 452 . 1 1 81 81 TYR CA C 13 59.2 0.20 . 1 . . . . . . . . 4040 1 453 . 1 1 81 81 TYR CB C 13 35.1 0.20 . 1 . . . . . . . . 4040 1 454 . 1 1 82 82 ARG H H 1 7.61 0.20 . 1 . . . . . . . . 4040 1 455 . 1 1 82 82 ARG HA H 1 3.98 0.02 . 1 . . . . . . . . 4040 1 456 . 1 1 82 82 ARG C C 13 178.8 0.20 . 1 . . . . . . . . 4040 1 457 . 1 1 82 82 ARG CA C 13 56.2 0.20 . 1 . . . . . . . . 4040 1 458 . 1 1 82 82 ARG CB C 13 27.0 0.20 . 1 . . . . . . . . 4040 1 459 . 1 1 82 82 ARG N N 15 116.4 0.20 . 1 . . . . . . . . 4040 1 460 . 1 1 83 83 TYR H H 1 7.39 0.20 . 1 . . . . . . . . 4040 1 461 . 1 1 83 83 TYR HA H 1 4.26 0.02 . 1 . . . . . . . . 4040 1 462 . 1 1 83 83 TYR C C 13 177.1 0.20 . 1 . . . . . . . . 4040 1 463 . 1 1 83 83 TYR CA C 13 58.0 0.20 . 1 . . . . . . . . 4040 1 464 . 1 1 83 83 TYR CB C 13 35.3 0.20 . 1 . . . . . . . . 4040 1 465 . 1 1 83 83 TYR N N 15 117.5 0.20 . 1 . . . . . . . . 4040 1 466 . 1 1 84 84 LEU H H 1 7.61 0.20 . 1 . . . . . . . . 4040 1 467 . 1 1 84 84 LEU HA H 1 4.04 0.02 . 1 . . . . . . . . 4040 1 468 . 1 1 84 84 LEU C C 13 177.2 0.20 . 1 . . . . . . . . 4040 1 469 . 1 1 84 84 LEU CA C 13 54.2 0.20 . 1 . . . . . . . . 4040 1 470 . 1 1 84 84 LEU CB C 13 38.5 0.20 . 1 . . . . . . . . 4040 1 471 . 1 1 84 84 LEU N N 15 117.5 0.20 . 1 . . . . . . . . 4040 1 472 . 1 1 85 85 GLU H H 1 7.70 0.20 . 1 . . . . . . . . 4040 1 473 . 1 1 85 85 GLU HA H 1 3.85 0.02 . 1 . . . . . . . . 4040 1 474 . 1 1 85 85 GLU C C 13 177.2 0.20 . 1 . . . . . . . . 4040 1 475 . 1 1 85 85 GLU CA C 13 55.1 0.20 . 1 . . . . . . . . 4040 1 476 . 1 1 85 85 GLU CB C 13 26.5 0.20 . 1 . . . . . . . . 4040 1 477 . 1 1 85 85 GLU N N 15 115.8 0.20 . 1 . . . . . . . . 4040 1 478 . 1 1 86 86 MET H H 1 7.60 0.20 . 1 . . . . . . . . 4040 1 479 . 1 1 86 86 MET HA H 1 4.17 0.02 . 1 . . . . . . . . 4040 1 480 . 1 1 86 86 MET C C 13 176.6 0.20 . 1 . . . . . . . . 4040 1 481 . 1 1 86 86 MET CA C 13 54.5 0.20 . 1 . . . . . . . . 4040 1 482 . 1 1 86 86 MET CB C 13 30.7 0.20 . 1 . . . . . . . . 4040 1 483 . 1 1 86 86 MET N N 15 118.3 0.20 . 1 . . . . . . . . 4040 1 484 . 1 1 87 87 TYR H H 1 7.99 0.20 . 1 . . . . . . . . 4040 1 485 . 1 1 87 87 TYR HA H 1 4.63 0.02 . 1 . . . . . . . . 4040 1 486 . 1 1 87 87 TYR C C 13 176.2 0.20 . 1 . . . . . . . . 4040 1 487 . 1 1 87 87 TYR CA C 13 55.0 0.20 . 1 . . . . . . . . 4040 1 488 . 1 1 87 87 TYR CB C 13 35.7 0.20 . 1 . . . . . . . . 4040 1 489 . 1 1 87 87 TYR N N 15 118.2 0.20 . 1 . . . . . . . . 4040 1 490 . 1 1 88 88 THR H H 1 7.87 0.20 . 1 . . . . . . . . 4040 1 491 . 1 1 88 88 THR HA H 1 4.29 0.02 . 1 . . . . . . . . 4040 1 492 . 1 1 88 88 THR C C 13 174.2 0.20 . 1 . . . . . . . . 4040 1 493 . 1 1 88 88 THR CA C 13 59.5 0.20 . 1 . . . . . . . . 4040 1 494 . 1 1 88 88 THR CB C 13 67.2 0.20 . 1 . . . . . . . . 4040 1 495 . 1 1 88 88 THR N N 15 112.4 0.20 . 1 . . . . . . . . 4040 1 496 . 1 1 89 89 ASN H H 1 8.15 0.20 . 1 . . . . . . . . 4040 1 497 . 1 1 89 89 ASN HA H 1 4.71 0.02 . 1 . . . . . . . . 4040 1 498 . 1 1 89 89 ASN C C 13 174.1 0.20 . 1 . . . . . . . . 4040 1 499 . 1 1 89 89 ASN CA C 13 50.9 0.20 . 1 . . . . . . . . 4040 1 500 . 1 1 89 89 ASN CB C 13 36.6 0.20 . 1 . . . . . . . . 4040 1 501 . 1 1 89 89 ASN N N 15 120.8 0.20 . 1 . . . . . . . . 4040 1 502 . 1 1 90 90 LYS H H 1 7.92 0.20 . 1 . . . . . . . . 4040 1 503 . 1 1 90 90 LYS HA H 1 4.12 0.02 . 1 . . . . . . . . 4040 1 504 . 1 1 90 90 LYS CA C 13 55.3 0.20 . 1 . . . . . . . . 4040 1 505 . 1 1 90 90 LYS CB C 13 31.2 0.20 . 1 . . . . . . . . 4040 1 506 . 1 1 90 90 LYS N N 15 126.3 0.20 . 1 . . . . . . . . 4040 1 stop_ save_