data_6533 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6533 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for the DNA binding domain of STPA from E. coli ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-03-04 _Entry.Accession_date 2005-03-04 _Entry.Last_release_date 2006-02-23 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Shusuke Ono . . . 6533 2 John Ladbury . E. . 6533 3 Mark Williams . A. . 6533 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'University College London' . 6533 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6533 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 198 6533 '15N chemical shifts' 44 6533 '1H chemical shifts' 313 6533 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 . . 2006-02-23 2005-03-04 original author . 6533 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6533 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Characterization of the bacterial nucleoid protein STPA: Structure, self-association and interaction with H-NS' _Citation.Status published _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _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 Shusuke Ono . . . 6533 1 2 Paul Leonard . G. . 6533 1 3 Mark Williams . A. . 6533 1 4 John Ladbury . E. . 6533 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'bacterial DNA' 6533 1 chromatin 6533 1 'DNA binding domain' 6533 1 nucleoid 6533 1 structure 6533 1 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 6533 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 1480493 _Citation.Full_citation . _Citation.Title 'Nucleotide sequence of a newly-identified Escherichia coli gene, stpA, encoding an H-NS-like protein.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 20 _Citation.Journal_issue 24 _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 6735 _Citation.Page_last 6735 _Citation.Year 1992 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Aixia Zhang . . . 6533 2 2 Marlene Belfort . . . 6533 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'bacterial nucleoid' 6533 2 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 6533 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8520220 _Citation.Full_citation . _Citation.Title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue 3 _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 277 _Citation.Page_last 293 _Citation.Year 1995 _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 Frank Delaglio . . . 6533 3 stop_ save_ save_citation_3 _Citation.Sf_category citations _Citation.Sf_framecode citation_3 _Citation.Entry_ID 6533 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8142349 _Citation.Full_citation . _Citation.Title 'Solution structure and dynamics of ras p21.GDP determined by heteronuclear three- and four-dimensional NMR spectroscopy.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume . _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 3515 _Citation.Page_last 3531 _Citation.Year 1994 _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 Per Kraulis . J. . 6533 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6533 _Assembly.ID 1 _Assembly.Name 'DNA binding domain of STPA' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _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 protein 6533 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 'DNA binidng domain of STPA' 1 $DNA_binidng_domain_of_STPA . . yes native no no . . . 6533 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_binidng_domain_of_STPA _Entity.Sf_category entity _Entity.Sf_framecode DNA_binidng_domain_of_STPA _Entity.Entry_ID 6533 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'DNA binding domain of STPA' _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 ; QPRPAKYKFTDVNGETKTWT GQGRTPKPIAQALAEGKSLD DFLI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 91 to 134 of the DNA packaing protein STPA' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 44 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 BMRB 18400 . CTD-StpA . . . . . 100.00 45 100.00 100.00 6.75e-23 . . . . 6533 1 2 no PDB 2LRX . "Rna Structural Dynamics Are Modulated Through Anti-folding By Chaperones" . . . . . 100.00 45 100.00 100.00 6.75e-23 . . . . 6533 1 3 no DBJ BAA16535 . "DNA binding protein, nucleoid-associated [Escherichia coli str. K-12 substr. W3110]" . . . . . 100.00 134 100.00 100.00 1.88e-23 . . . . 6533 1 4 no DBJ BAB36953 . "DNA-binding protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 134 100.00 100.00 1.88e-23 . . . . 6533 1 5 no DBJ BAG78446 . "DNA-bending protein [Escherichia coli SE11]" . . . . . 100.00 134 100.00 100.00 1.88e-23 . . . . 6533 1 6 no DBJ BAI26931 . "DNA binding protein StpA, nucleoid-associated [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 134 100.00 100.00 1.88e-23 . . . . 6533 1 7 no DBJ BAI31961 . "DNA binding protein StpA, nucleoid-associated [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 134 100.00 100.00 1.88e-23 . . . . 6533 1 8 no EMBL CAA49146 . "H-NS-like protein [Escherichia coli K-12]" . . . . . 100.00 134 100.00 100.00 1.88e-23 . . . . 6533 1 9 no EMBL CAP77108 . "DNA-binding protein stpA [Escherichia coli LF82]" . . . . . 100.00 134 97.73 97.73 9.67e-23 . . . . 6533 1 10 no EMBL CAQ33006 . "H-NS-like DNA-binding protein with RNA chaperone activity [Escherichia coli BL21(DE3)]" . . . . . 100.00 134 100.00 100.00 1.88e-23 . . . . 6533 1 11 no EMBL CAQ87964 . "DNA binding protein, nucleoid-associated [Escherichia fergusonii ATCC 35469]" . . . . . 100.00 133 100.00 100.00 3.13e-23 . . . . 6533 1 12 no EMBL CAQ99591 . "DNA binding protein, nucleoid-associated [Escherichia coli IAI1]" . . . . . 100.00 134 100.00 100.00 1.88e-23 . . . . 6533 1 13 no GB AAA64940 . "H-NSB [Escherichia coli]" . . . . . 100.00 134 100.00 100.00 1.88e-23 . . . . 6533 1 14 no GB AAC75716 . "DNA binding protein, nucleoid-associated [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 134 100.00 100.00 1.88e-23 . . . . 6533 1 15 no GB AAG57777 . "DNA-binding protein; H-NS-like protein; chaperone activity; RNA splicing [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 134 100.00 100.00 1.88e-23 . . . . 6533 1 16 no GB AAN44190 . "DNA-binding protein; H-NS-like protein [Shigella flexneri 2a str. 301]" . . . . . 100.00 134 100.00 100.00 1.88e-23 . . . . 6533 1 17 no GB AAN81670 . "DNA-binding protein stpA [Escherichia coli CFT073]" . . . . . 100.00 134 97.73 97.73 9.67e-23 . . . . 6533 1 18 no REF NP_289219 . "DNA binding protein [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 134 100.00 100.00 1.88e-23 . . . . 6533 1 19 no REF NP_311557 . "DNA binding protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 134 100.00 100.00 1.88e-23 . . . . 6533 1 20 no REF NP_417155 . "DNA binding protein, nucleoid-associated [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 134 100.00 100.00 1.88e-23 . . . . 6533 1 21 no REF NP_708483 . "DNA binding protein, nucleoid-associated [Shigella flexneri 2a str. 301]" . . . . . 100.00 134 100.00 100.00 1.88e-23 . . . . 6533 1 22 no REF NP_755100 . "DNA binding protein, nucleoid-associated [Escherichia coli CFT073]" . . . . . 100.00 134 97.73 97.73 9.67e-23 . . . . 6533 1 23 no SP P0ACG1 . "RecName: Full=DNA-binding protein StpA; AltName: Full=H-NS homolog StpA [Escherichia coli K-12]" . . . . . 100.00 134 100.00 100.00 1.88e-23 . . . . 6533 1 24 no SP P0ACG2 . "RecName: Full=DNA-binding protein StpA; AltName: Full=H-NS homolog StpA [Escherichia coli O157:H7]" . . . . . 100.00 134 100.00 100.00 1.88e-23 . . . . 6533 1 25 no SP P0ACG3 . "RecName: Full=DNA-binding protein StpA; AltName: Full=H-NS homolog StpA [Shigella flexneri]" . . . . . 100.00 134 100.00 100.00 1.88e-23 . . . . 6533 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'DNA packaging' 6533 1 'gene regulation' 6533 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID STPA . 6533 1 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID 'bacterial nucleoid' 6533 1 'DNA binding domain' 6533 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 91 GLN . 6533 1 2 92 PRO . 6533 1 3 93 ARG . 6533 1 4 94 PRO . 6533 1 5 95 ALA . 6533 1 6 96 LYS . 6533 1 7 97 TYR . 6533 1 8 98 LYS . 6533 1 9 99 PHE . 6533 1 10 100 THR . 6533 1 11 101 ASP . 6533 1 12 102 VAL . 6533 1 13 103 ASN . 6533 1 14 104 GLY . 6533 1 15 105 GLU . 6533 1 16 106 THR . 6533 1 17 107 LYS . 6533 1 18 108 THR . 6533 1 19 109 TRP . 6533 1 20 110 THR . 6533 1 21 111 GLY . 6533 1 22 112 GLN . 6533 1 23 113 GLY . 6533 1 24 114 ARG . 6533 1 25 115 THR . 6533 1 26 116 PRO . 6533 1 27 117 LYS . 6533 1 28 118 PRO . 6533 1 29 119 ILE . 6533 1 30 120 ALA . 6533 1 31 121 GLN . 6533 1 32 122 ALA . 6533 1 33 123 LEU . 6533 1 34 124 ALA . 6533 1 35 125 GLU . 6533 1 36 126 GLY . 6533 1 37 127 LYS . 6533 1 38 128 SER . 6533 1 39 129 LEU . 6533 1 40 130 ASP . 6533 1 41 131 ASP . 6533 1 42 132 PHE . 6533 1 43 133 LEU . 6533 1 44 134 ILE . 6533 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 . GLN 1 1 6533 1 . PRO 2 2 6533 1 . ARG 3 3 6533 1 . PRO 4 4 6533 1 . ALA 5 5 6533 1 . LYS 6 6 6533 1 . TYR 7 7 6533 1 . LYS 8 8 6533 1 . PHE 9 9 6533 1 . THR 10 10 6533 1 . ASP 11 11 6533 1 . VAL 12 12 6533 1 . ASN 13 13 6533 1 . GLY 14 14 6533 1 . GLU 15 15 6533 1 . THR 16 16 6533 1 . LYS 17 17 6533 1 . THR 18 18 6533 1 . TRP 19 19 6533 1 . THR 20 20 6533 1 . GLY 21 21 6533 1 . GLN 22 22 6533 1 . GLY 23 23 6533 1 . ARG 24 24 6533 1 . THR 25 25 6533 1 . PRO 26 26 6533 1 . LYS 27 27 6533 1 . PRO 28 28 6533 1 . ILE 29 29 6533 1 . ALA 30 30 6533 1 . GLN 31 31 6533 1 . ALA 32 32 6533 1 . LEU 33 33 6533 1 . ALA 34 34 6533 1 . GLU 35 35 6533 1 . GLY 36 36 6533 1 . LYS 37 37 6533 1 . SER 38 38 6533 1 . LEU 39 39 6533 1 . ASP 40 40 6533 1 . ASP 41 41 6533 1 . PHE 42 42 6533 1 . LEU 43 43 6533 1 . ILE 44 44 6533 1 stop_ loop_ _Entity_citation.Citation_ID _Entity_citation.Citation_label _Entity_citation.Entry_ID _Entity_citation.Entity_ID 2 $citation_1 6533 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 6533 _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 $DNA_binidng_domain_of_STPA . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria 'Not applicable' Escherichia coli K12 . . . . . . . . . . . . . . . . . . 2 $citation_1 6533 1 stop_ loop_ _Natural_source_db.Entity_natural_src_ID _Natural_source_db.Entity_ID _Natural_source_db.Entity_label _Natural_source_db.Entity_chimera_segment_ID _Natural_source_db.Database_code _Natural_source_db.Database_type _Natural_source_db.Entry_code _Natural_source_db.Entry_type _Natural_source_db.ORF_code _Natural_source_db.Gene_locus_code _Natural_source_db.Gene_cDNA_code _Natural_source_db.Entry_ID _Natural_source_db.Entity_natural_src_list_ID 1 1 $DNA_binidng_domain_of_STPA . SWISS-PROT . P30017 . . . . 6533 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 6533 _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 $DNA_binidng_domain_of_STPA . 'recombinant technology' . 'E. coli' . 562 . . 'BL21 (DE3) pLysS' . . . . . . . . . . . . plasmid . . pET14b . . . . . . 6533 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6533 _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 'DNA binding domain of STPA' '[U-98% 13C; U-98% 15N]' . . 1 $DNA_binidng_domain_of_STPA . . 1.5 . . mM 0.1 . . . 6533 1 2 'sodium chloride' . . . . . . . 100 . . mM 5 . . . 6533 1 3 'sodium phosphate' . . . . . . . 10 . . mM 0.5 . . . 6533 1 4 EDTA . . . . . . . 0.1 . . mM 0.05 . . . 6533 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6533 _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 0.1 pH 6533 1 temperature 298 1 K 6533 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6533 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Frank Delaglio, NIH' . delaglio@nih.gov 6533 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral processing' 6533 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $citation_2 6533 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 6533 _Software.ID 2 _Software.Name ANSIG _Software.Version 3.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'University of Cambridge' . . 6533 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral visualisation' 6533 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $citation_3 6533 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6533 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity Plus' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6533 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity Plus' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6533 _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 1H15N_HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6533 1 2 1H13C_CT_HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6533 1 3 HNCACB no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6533 1 4 C(CO)HN no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6533 1 5 CBCA(CO)NH no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6533 1 6 HNCO no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6533 1 7 HCCH-TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6533 1 8 HC(CO)NH no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6533 1 9 HBCD no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6533 1 10 1H15N_TOCSY_HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6533 1 11 1H15N_NOESY_HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6533 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6533 _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 0.0 . indirect 0.251449530 . . . . . . . . . 6533 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6533 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6533 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6533 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 1H15N_HSQC 1 $sample_1 isotropic 6533 1 2 1H13C_CT_HSQC 1 $sample_1 isotropic 6533 1 3 HNCACB 1 $sample_1 isotropic 6533 1 4 C(CO)HN 1 $sample_1 isotropic 6533 1 5 CBCA(CO)NH 1 $sample_1 isotropic 6533 1 6 HNCO 1 $sample_1 isotropic 6533 1 7 HCCH-TOCSY 1 $sample_1 isotropic 6533 1 8 HC(CO)NH 1 $sample_1 isotropic 6533 1 9 HBCD 1 $sample_1 isotropic 6533 1 10 1H15N_TOCSY_HSQC 1 $sample_1 isotropic 6533 1 11 1H15N_NOESY_HSQC 1 $sample_1 isotropic 6533 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 6533 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 GLN H H 1 8.418 0.020 . 1 . . . . 91 Gln HN . 6533 1 2 . 1 1 1 1 GLN HA H 1 4.603 0.020 . 1 . . . . 91 Gln HA . 6533 1 3 . 1 1 1 1 GLN HB2 H 1 1.940 0.020 . 2 . . . . 91 Gln HB1 . 6533 1 4 . 1 1 1 1 GLN HB3 H 1 2.078 0.020 . 2 . . . . 91 Gln HB2 . 6533 1 5 . 1 1 1 1 GLN HG2 H 1 2.380 0.020 . 1 . . . . 91 Gln HG# . 6533 1 6 . 1 1 1 1 GLN HG3 H 1 2.380 0.020 . 1 . . . . 91 Gln HG# . 6533 1 7 . 1 1 1 1 GLN HE21 H 1 7.549 0.020 . 2 . . . . 91 Gln HE21 . 6533 1 8 . 1 1 1 1 GLN HE22 H 1 6.895 0.020 . 2 . . . . 91 Gln HE22 . 6533 1 9 . 1 1 1 1 GLN CA C 13 53.650 0.400 . 1 . . . . 91 Gln CA . 6533 1 10 . 1 1 1 1 GLN CB C 13 28.881 0.400 . 1 . . . . 91 Gln CB . 6533 1 11 . 1 1 1 1 GLN CG C 13 33.485 0.400 . 1 . . . . 91 Gln CG . 6533 1 12 . 1 1 1 1 GLN CD C 13 181.075 0.400 . 1 . . . . 91 Gln CD . 6533 1 13 . 1 1 1 1 GLN N N 15 123.405 0.100 . 1 . . . . 91 Gln N . 6533 1 14 . 1 1 1 1 GLN NE2 N 15 112.640 0.100 . 1 . . . . 91 Gln NE2 . 6533 1 15 . 1 1 2 2 PRO HA H 1 4.421 0.020 . 1 . . . . 92 Pro HA . 6533 1 16 . 1 1 2 2 PRO HB2 H 1 1.861 0.020 . 2 . . . . 92 Pro HB1 . 6533 1 17 . 1 1 2 2 PRO HB3 H 1 2.268 0.020 . 2 . . . . 92 Pro HB2 . 6533 1 18 . 1 1 2 2 PRO HG2 H 1 2.001 0.020 . 1 . . . . 92 Pro HG# . 6533 1 19 . 1 1 2 2 PRO HG3 H 1 2.001 0.020 . 1 . . . . 92 Pro HG# . 6533 1 20 . 1 1 2 2 PRO HD2 H 1 3.664 0.020 . 2 . . . . 92 Pro HD1 . 6533 1 21 . 1 1 2 2 PRO HD3 H 1 3.803 0.020 . 2 . . . . 92 Pro HD2 . 6533 1 22 . 1 1 2 2 PRO C C 13 177.177 0.400 . 1 . . . . 92 Pro CO . 6533 1 23 . 1 1 2 2 PRO CA C 13 62.900 0.400 . 1 . . . . 92 Pro CA . 6533 1 24 . 1 1 2 2 PRO CB C 13 32.111 0.400 . 1 . . . . 92 Pro CB . 6533 1 25 . 1 1 2 2 PRO CG C 13 27.358 0.400 . 1 . . . . 92 Pro CG . 6533 1 26 . 1 1 2 2 PRO CD C 13 50.642 0.400 . 1 . . . . 92 Pro CD . 6533 1 27 . 1 1 3 3 ARG H H 1 8.405 0.020 . 1 . . . . 93 Arg HN . 6533 1 28 . 1 1 3 3 ARG HA H 1 4.589 0.020 . 1 . . . . 93 Arg HA . 6533 1 29 . 1 1 3 3 ARG HB2 H 1 1.679 0.020 . 2 . . . . 93 Arg HB1 . 6533 1 30 . 1 1 3 3 ARG HB3 H 1 1.857 0.020 . 2 . . . . 93 Arg HB2 . 6533 1 31 . 1 1 3 3 ARG HG2 H 1 1.676 0.020 . 1 . . . . 93 Arg HG# . 6533 1 32 . 1 1 3 3 ARG HG3 H 1 1.676 0.020 . 1 . . . . 93 Arg HG# . 6533 1 33 . 1 1 3 3 ARG HD2 H 1 3.168 0.020 . 1 . . . . 93 Arg HD# . 6533 1 34 . 1 1 3 3 ARG HD3 H 1 3.168 0.020 . 1 . . . . 93 Arg HD# . 6533 1 35 . 1 1 3 3 ARG CA C 13 53.557 0.400 . 1 . . . . 93 Arg CA . 6533 1 36 . 1 1 3 3 ARG CB C 13 30.165 0.400 . 1 . . . . 93 Arg CB . 6533 1 37 . 1 1 3 3 ARG CG C 13 26.894 0.400 . 1 . . . . 93 Arg CG . 6533 1 38 . 1 1 3 3 ARG CD C 13 43.324 0.400 . 1 . . . . 93 Arg CD . 6533 1 39 . 1 1 3 3 ARG N N 15 122.686 0.100 . 1 . . . . 93 Arg N . 6533 1 40 . 1 1 4 4 PRO HA H 1 4.392 0.020 . 1 . . . . 94 Pro HA . 6533 1 41 . 1 1 4 4 PRO HB2 H 1 1.832 0.020 . 2 . . . . 94 Pro HB1 . 6533 1 42 . 1 1 4 4 PRO HB3 H 1 2.239 0.020 . 2 . . . . 94 Pro HB2 . 6533 1 43 . 1 1 4 4 PRO HG2 H 1 1.960 0.020 . 1 . . . . 94 Pro HG# . 6533 1 44 . 1 1 4 4 PRO HG3 H 1 1.960 0.020 . 1 . . . . 94 Pro HG# . 6533 1 45 . 1 1 4 4 PRO HD2 H 1 3.584 0.020 . 2 . . . . 94 Pro HD1 . 6533 1 46 . 1 1 4 4 PRO HD3 H 1 3.746 0.020 . 2 . . . . 94 Pro HD2 . 6533 1 47 . 1 1 4 4 PRO C C 13 177.104 0.400 . 1 . . . . 94 Pro CO . 6533 1 48 . 1 1 4 4 PRO CA C 13 62.512 0.400 . 1 . . . . 94 Pro CA . 6533 1 49 . 1 1 4 4 PRO CB C 13 32.031 0.400 . 1 . . . . 94 Pro CB . 6533 1 50 . 1 1 4 4 PRO CG C 13 27.320 0.400 . 1 . . . . 94 Pro CG . 6533 1 51 . 1 1 4 4 PRO CD C 13 50.433 0.400 . 1 . . . . 94 Pro CD . 6533 1 52 . 1 1 5 5 ALA H H 1 8.358 0.020 . 1 . . . . 95 Ala HN . 6533 1 53 . 1 1 5 5 ALA HA H 1 3.908 0.020 . 1 . . . . 95 Ala HA . 6533 1 54 . 1 1 5 5 ALA HB1 H 1 1.310 0.020 . 1 . . . . 95 Ala HB# . 6533 1 55 . 1 1 5 5 ALA HB2 H 1 1.310 0.020 . 1 . . . . 95 Ala HB# . 6533 1 56 . 1 1 5 5 ALA HB3 H 1 1.310 0.020 . 1 . . . . 95 Ala HB# . 6533 1 57 . 1 1 5 5 ALA C C 13 176.770 0.400 . 1 . . . . 95 Ala CO . 6533 1 58 . 1 1 5 5 ALA CA C 13 53.026 0.400 . 1 . . . . 95 Ala CA . 6533 1 59 . 1 1 5 5 ALA CB C 13 19.023 0.400 . 1 . . . . 95 Ala CB . 6533 1 60 . 1 1 5 5 ALA N N 15 123.557 0.100 . 1 . . . . 95 Ala N . 6533 1 61 . 1 1 6 6 LYS H H 1 7.687 0.020 . 1 . . . . 96 Lys HN . 6533 1 62 . 1 1 6 6 LYS HA H 1 4.306 0.020 . 1 . . . . 96 Lys HA . 6533 1 63 . 1 1 6 6 LYS HB2 H 1 1.210 0.020 . 2 . . . . 96 Lys HB1 . 6533 1 64 . 1 1 6 6 LYS HB3 H 1 1.361 0.020 . 2 . . . . 96 Lys HB2 . 6533 1 65 . 1 1 6 6 LYS HG2 H 1 0.668 0.020 . 2 . . . . 96 Lys HG1 . 6533 1 66 . 1 1 6 6 LYS HG3 H 1 1.045 0.020 . 2 . . . . 96 Lys HG2 . 6533 1 67 . 1 1 6 6 LYS HD2 H 1 1.440 0.020 . 1 . . . . 96 Lys HD# . 6533 1 68 . 1 1 6 6 LYS HD3 H 1 1.440 0.020 . 1 . . . . 96 Lys HD# . 6533 1 69 . 1 1 6 6 LYS HE2 H 1 2.800 0.020 . 1 . . . . 96 Lys HE# . 6533 1 70 . 1 1 6 6 LYS HE3 H 1 2.800 0.020 . 1 . . . . 96 Lys HE# . 6533 1 71 . 1 1 6 6 LYS C C 13 175.055 0.400 . 1 . . . . 96 Lys CO . 6533 1 72 . 1 1 6 6 LYS CA C 13 56.546 0.400 . 1 . . . . 96 Lys CA . 6533 1 73 . 1 1 6 6 LYS CB C 13 36.324 0.400 . 1 . . . . 96 Lys CB . 6533 1 74 . 1 1 6 6 LYS CG C 13 25.172 0.400 . 1 . . . . 96 Lys CG . 6533 1 75 . 1 1 6 6 LYS CD C 13 29.352 0.400 . 1 . . . . 96 Lys CD . 6533 1 76 . 1 1 6 6 LYS CE C 13 41.941 0.400 . 1 . . . . 96 Lys CE . 6533 1 77 . 1 1 6 6 LYS N N 15 121.116 0.100 . 1 . . . . 96 Lys N . 6533 1 78 . 1 1 7 7 TYR H H 1 8.350 0.020 . 1 . . . . 97 Tyr HN . 6533 1 79 . 1 1 7 7 TYR HA H 1 5.653 0.020 . 1 . . . . 97 Tyr HA . 6533 1 80 . 1 1 7 7 TYR HB2 H 1 3.003 0.020 . 2 . . . . 97 Tyr HB1 . 6533 1 81 . 1 1 7 7 TYR HB3 H 1 3.345 0.020 . 2 . . . . 97 Tyr HB2 . 6533 1 82 . 1 1 7 7 TYR HD1 H 1 6.811 0.020 . 1 . . . . 97 Tyr HD# . 6533 1 83 . 1 1 7 7 TYR HD2 H 1 6.811 0.020 . 1 . . . . 97 Tyr HD# . 6533 1 84 . 1 1 7 7 TYR HE1 H 1 6.519 0.020 . 1 . . . . 97 Tyr HE# . 6533 1 85 . 1 1 7 7 TYR HE2 H 1 6.519 0.020 . 1 . . . . 97 Tyr HE# . 6533 1 86 . 1 1 7 7 TYR C C 13 175.253 0.400 . 1 . . . . 97 Tyr CO . 6533 1 87 . 1 1 7 7 TYR CA C 13 56.308 0.400 . 1 . . . . 97 Tyr CA . 6533 1 88 . 1 1 7 7 TYR CB C 13 42.594 0.400 . 1 . . . . 97 Tyr CB . 6533 1 89 . 1 1 7 7 TYR CD1 C 13 133.244 0.400 . 1 . . . . 97 Tyr CD# . 6533 1 90 . 1 1 7 7 TYR CD2 C 13 133.244 0.400 . 1 . . . . 97 Tyr CD# . 6533 1 91 . 1 1 7 7 TYR CE1 C 13 118.161 0.400 . 1 . . . . 97 Tyr CE# . 6533 1 92 . 1 1 7 7 TYR CE2 C 13 118.161 0.400 . 1 . . . . 97 Tyr CE# . 6533 1 93 . 1 1 7 7 TYR N N 15 117.384 0.100 . 1 . . . . 97 Tyr N . 6533 1 94 . 1 1 8 8 LYS H H 1 9.717 0.020 . 1 . . . . 98 Lys HN . 6533 1 95 . 1 1 8 8 LYS HA H 1 5.664 0.020 . 1 . . . . 98 Lys HA . 6533 1 96 . 1 1 8 8 LYS HB2 H 1 1.760 0.020 . 1 . . . . 98 Lys HB# . 6533 1 97 . 1 1 8 8 LYS HB3 H 1 1.760 0.020 . 1 . . . . 98 Lys HB# . 6533 1 98 . 1 1 8 8 LYS HG2 H 1 1.408 0.020 . 1 . . . . 98 Lys HG# . 6533 1 99 . 1 1 8 8 LYS HG3 H 1 1.408 0.020 . 1 . . . . 98 Lys HG# . 6533 1 100 . 1 1 8 8 LYS HD2 H 1 1.617 0.020 . 1 . . . . 98 Lys HD# . 6533 1 101 . 1 1 8 8 LYS HD3 H 1 1.617 0.020 . 1 . . . . 98 Lys HD# . 6533 1 102 . 1 1 8 8 LYS HE2 H 1 2.940 0.020 . 1 . . . . 98 Lys HE# . 6533 1 103 . 1 1 8 8 LYS HE3 H 1 2.940 0.020 . 1 . . . . 98 Lys HE# . 6533 1 104 . 1 1 8 8 LYS C C 13 174.938 0.400 . 1 . . . . 98 Lys CO . 6533 1 105 . 1 1 8 8 LYS CA C 13 54.614 0.400 . 1 . . . . 98 Lys CA . 6533 1 106 . 1 1 8 8 LYS CB C 13 36.030 0.400 . 1 . . . . 98 Lys CB . 6533 1 107 . 1 1 8 8 LYS CG C 13 23.965 0.400 . 1 . . . . 98 Lys CG . 6533 1 108 . 1 1 8 8 LYS CD C 13 29.586 0.400 . 1 . . . . 98 Lys CD . 6533 1 109 . 1 1 8 8 LYS CE C 13 42.078 0.400 . 1 . . . . 98 Lys CE . 6533 1 110 . 1 1 8 8 LYS N N 15 120.832 0.100 . 1 . . . . 98 Lys N . 6533 1 111 . 1 1 9 9 PHE H H 1 8.875 0.020 . 1 . . . . 99 Phe HN . 6533 1 112 . 1 1 9 9 PHE HA H 1 5.209 0.020 . 1 . . . . 99 Phe HA . 6533 1 113 . 1 1 9 9 PHE HB2 H 1 3.073 0.020 . 1 . . . . 99 Phe HB# . 6533 1 114 . 1 1 9 9 PHE HB3 H 1 3.073 0.020 . 1 . . . . 99 Phe HB# . 6533 1 115 . 1 1 9 9 PHE HD1 H 1 6.802 0.020 . 1 . . . . 99 Phe HD# . 6533 1 116 . 1 1 9 9 PHE HD2 H 1 6.802 0.020 . 1 . . . . 99 Phe HD# . 6533 1 117 . 1 1 9 9 PHE HE1 H 1 7.075 0.020 . 1 . . . . 99 Phe HE# . 6533 1 118 . 1 1 9 9 PHE HE2 H 1 7.075 0.020 . 1 . . . . 99 Phe HE# . 6533 1 119 . 1 1 9 9 PHE HZ H 1 7.262 0.020 . 1 . . . . 99 Phe HZ . 6533 1 120 . 1 1 9 9 PHE C C 13 172.660 0.400 . 1 . . . . 99 Phe CO . 6533 1 121 . 1 1 9 9 PHE CA C 13 55.863 0.400 . 1 . . . . 99 Phe CA . 6533 1 122 . 1 1 9 9 PHE CB C 13 40.626 0.400 . 1 . . . . 99 Phe CB . 6533 1 123 . 1 1 9 9 PHE CD1 C 13 132.170 0.400 . 1 . . . . 99 Phe CD# . 6533 1 124 . 1 1 9 9 PHE CD2 C 13 132.170 0.400 . 1 . . . . 99 Phe CD# . 6533 1 125 . 1 1 9 9 PHE CE1 C 13 130.213 0.400 . 1 . . . . 99 Phe CE# . 6533 1 126 . 1 1 9 9 PHE CE2 C 13 130.213 0.400 . 1 . . . . 99 Phe CE# . 6533 1 127 . 1 1 9 9 PHE CZ C 13 130.779 0.400 . 1 . . . . 99 Phe CZ . 6533 1 128 . 1 1 9 9 PHE N N 15 118.556 0.100 . 1 . . . . 99 Phe N . 6533 1 129 . 1 1 10 10 THR H H 1 8.913 0.020 . 1 . . . . 100 Thr HN . 6533 1 130 . 1 1 10 10 THR HA H 1 4.694 0.020 . 1 . . . . 100 Thr HA . 6533 1 131 . 1 1 10 10 THR HB H 1 3.993 0.020 . 1 . . . . 100 Thr HB . 6533 1 132 . 1 1 10 10 THR HG21 H 1 1.224 0.020 . 1 . . . . 100 Thr HG2# . 6533 1 133 . 1 1 10 10 THR HG22 H 1 1.224 0.020 . 1 . . . . 100 Thr HG2# . 6533 1 134 . 1 1 10 10 THR HG23 H 1 1.224 0.020 . 1 . . . . 100 Thr HG2# . 6533 1 135 . 1 1 10 10 THR C C 13 175.014 0.400 . 1 . . . . 100 Thr CO . 6533 1 136 . 1 1 10 10 THR CA C 13 61.696 0.400 . 1 . . . . 100 Thr CA . 6533 1 137 . 1 1 10 10 THR CB C 13 69.454 0.400 . 1 . . . . 100 Thr CB . 6533 1 138 . 1 1 10 10 THR CG2 C 13 21.817 0.400 . 1 . . . . 100 Thr CG2 . 6533 1 139 . 1 1 10 10 THR N N 15 117.286 0.100 . 1 . . . . 100 Thr N . 6533 1 140 . 1 1 11 11 ASP H H 1 8.990 0.020 . 1 . . . . 101 Asp HN . 6533 1 141 . 1 1 11 11 ASP HA H 1 4.917 0.020 . 1 . . . . 101 Asp HA . 6533 1 142 . 1 1 11 11 ASP HB2 H 1 2.859 0.020 . 2 . . . . 101 Asp HB1 . 6533 1 143 . 1 1 11 11 ASP HB3 H 1 2.990 0.020 . 2 . . . . 101 Asp HB2 . 6533 1 144 . 1 1 11 11 ASP C C 13 178.920 0.400 . 1 . . . . 101 Asp CO . 6533 1 145 . 1 1 11 11 ASP CA C 13 52.376 0.400 . 1 . . . . 101 Asp CA . 6533 1 146 . 1 1 11 11 ASP CB C 13 42.285 0.400 . 1 . . . . 101 Asp CB . 6533 1 147 . 1 1 11 11 ASP N N 15 127.826 0.100 . 1 . . . . 101 Asp N . 6533 1 148 . 1 1 12 12 VAL H H 1 8.979 0.020 . 1 . . . . 102 Val HN . 6533 1 149 . 1 1 12 12 VAL HA H 1 3.976 0.020 . 1 . . . . 102 Val HA . 6533 1 150 . 1 1 12 12 VAL HB H 1 2.244 0.020 . 1 . . . . 102 Val HB . 6533 1 151 . 1 1 12 12 VAL HG11 H 1 0.994 0.020 . 2 . . . . 102 Val HG1# . 6533 1 152 . 1 1 12 12 VAL HG12 H 1 0.994 0.020 . 2 . . . . 102 Val HG1# . 6533 1 153 . 1 1 12 12 VAL HG13 H 1 0.994 0.020 . 2 . . . . 102 Val HG1# . 6533 1 154 . 1 1 12 12 VAL HG21 H 1 1.028 0.020 . 2 . . . . 102 Val HG2# . 6533 1 155 . 1 1 12 12 VAL HG22 H 1 1.028 0.020 . 2 . . . . 102 Val HG2# . 6533 1 156 . 1 1 12 12 VAL HG23 H 1 1.028 0.020 . 2 . . . . 102 Val HG2# . 6533 1 157 . 1 1 12 12 VAL C C 13 176.746 0.400 . 1 . . . . 102 Val CO . 6533 1 158 . 1 1 12 12 VAL CA C 13 64.255 0.400 . 1 . . . . 102 Val CA . 6533 1 159 . 1 1 12 12 VAL CB C 13 31.821 0.400 . 1 . . . . 102 Val CB . 6533 1 160 . 1 1 12 12 VAL CG1 C 13 20.006 0.400 . 2 . . . . 102 Val CG1 . 6533 1 161 . 1 1 12 12 VAL CG2 C 13 20.926 0.400 . 2 . . . . 102 Val CG2 . 6533 1 162 . 1 1 12 12 VAL N N 15 117.457 0.100 . 1 . . . . 102 Val N . 6533 1 163 . 1 1 13 13 ASN H H 1 8.010 0.020 . 1 . . . . 103 Asn HN . 6533 1 164 . 1 1 13 13 ASN HA H 1 4.796 0.020 . 1 . . . . 103 Asn HA . 6533 1 165 . 1 1 13 13 ASN HB2 H 1 2.913 0.020 . 2 . . . . 103 Asn HB1 . 6533 1 166 . 1 1 13 13 ASN HB3 H 1 3.100 0.020 . 2 . . . . 103 Asn HB2 . 6533 1 167 . 1 1 13 13 ASN HD21 H 1 7.767 0.020 . 1 . . . . 103 Asn HD21 . 6533 1 168 . 1 1 13 13 ASN HD22 H 1 6.970 0.020 . 1 . . . . 103 Asn HD22 . 6533 1 169 . 1 1 13 13 ASN C C 13 176.587 0.400 . 1 . . . . 103 Asn CO . 6533 1 170 . 1 1 13 13 ASN CA C 13 52.697 0.400 . 1 . . . . 103 Asn CA . 6533 1 171 . 1 1 13 13 ASN CB C 13 38.359 0.400 . 1 . . . . 103 Asn CB . 6533 1 172 . 1 1 13 13 ASN CG C 13 178.169 0.400 . 1 . . . . 103 Asn CG . 6533 1 173 . 1 1 13 13 ASN N N 15 117.363 0.100 . 1 . . . . 103 Asn N . 6533 1 174 . 1 1 13 13 ASN ND2 N 15 113.217 0.100 . 1 . . . . 103 Asn ND2 . 6533 1 175 . 1 1 14 14 GLY H H 1 8.289 0.020 . 1 . . . . 104 Gly HN . 6533 1 176 . 1 1 14 14 GLY HA2 H 1 3.539 0.020 . 1 . . . . 104 Gly HA1 . 6533 1 177 . 1 1 14 14 GLY HA3 H 1 4.245 0.020 . 1 . . . . 104 Gly HA2 . 6533 1 178 . 1 1 14 14 GLY C C 13 174.702 0.400 . 1 . . . . 104 Gly CO . 6533 1 179 . 1 1 14 14 GLY CA C 13 45.280 0.400 . 1 . . . . 104 Gly CA . 6533 1 180 . 1 1 14 14 GLY N N 15 108.487 0.100 . 1 . . . . 104 Gly N . 6533 1 181 . 1 1 15 15 GLU H H 1 8.032 0.020 . 1 . . . . 105 Glu HN . 6533 1 182 . 1 1 15 15 GLU HA H 1 4.364 0.020 . 1 . . . . 105 Glu HA . 6533 1 183 . 1 1 15 15 GLU HB2 H 1 1.973 0.020 . 1 . . . . 105 Glu HB# . 6533 1 184 . 1 1 15 15 GLU HB3 H 1 1.973 0.020 . 1 . . . . 105 Glu HB# . 6533 1 185 . 1 1 15 15 GLU HG2 H 1 2.121 0.020 . 2 . . . . 105 Glu HG1 . 6533 1 186 . 1 1 15 15 GLU HG3 H 1 2.230 0.020 . 2 . . . . 105 Glu HG2 . 6533 1 187 . 1 1 15 15 GLU C C 13 176.552 0.400 . 1 . . . . 105 Glu CO . 6533 1 188 . 1 1 15 15 GLU CA C 13 55.733 0.400 . 1 . . . . 105 Glu CA . 6533 1 189 . 1 1 15 15 GLU CB C 13 30.932 0.400 . 1 . . . . 105 Glu CB . 6533 1 190 . 1 1 15 15 GLU CG C 13 36.452 0.400 . 1 . . . . 105 Glu CG . 6533 1 191 . 1 1 15 15 GLU N N 15 122.057 0.100 . 1 . . . . 105 Glu N . 6533 1 192 . 1 1 16 16 THR H H 1 8.750 0.020 . 1 . . . . 106 Thr HN . 6533 1 193 . 1 1 16 16 THR HA H 1 4.565 0.020 . 1 . . . . 106 Thr HA . 6533 1 194 . 1 1 16 16 THR HB H 1 3.985 0.020 . 1 . . . . 106 Thr HB . 6533 1 195 . 1 1 16 16 THR HG21 H 1 1.121 0.020 . 1 . . . . 106 Thr HG2# . 6533 1 196 . 1 1 16 16 THR HG22 H 1 1.121 0.020 . 1 . . . . 106 Thr HG2# . 6533 1 197 . 1 1 16 16 THR HG23 H 1 1.121 0.020 . 1 . . . . 106 Thr HG2# . 6533 1 198 . 1 1 16 16 THR C C 13 174.569 0.400 . 1 . . . . 106 Thr CO . 6533 1 199 . 1 1 16 16 THR CA C 13 63.073 0.400 . 1 . . . . 106 Thr CA . 6533 1 200 . 1 1 16 16 THR CB C 13 68.843 0.400 . 1 . . . . 106 Thr CB . 6533 1 201 . 1 1 16 16 THR CG2 C 13 21.895 0.400 . 1 . . . . 106 Thr CG2 . 6533 1 202 . 1 1 16 16 THR N N 15 120.499 0.100 . 1 . . . . 106 Thr N . 6533 1 203 . 1 1 17 17 LYS H H 1 8.844 0.020 . 1 . . . . 107 Lys HN . 6533 1 204 . 1 1 17 17 LYS HA H 1 4.591 0.020 . 1 . . . . 107 Lys HA . 6533 1 205 . 1 1 17 17 LYS HB2 H 1 0.511 0.020 . 2 . . . . 107 Lys HB1 . 6533 1 206 . 1 1 17 17 LYS HB3 H 1 1.505 0.020 . 2 . . . . 107 Lys HB2 . 6533 1 207 . 1 1 17 17 LYS HG2 H 1 1.152 0.020 . 2 . . . . 107 Lys HG1 . 6533 1 208 . 1 1 17 17 LYS HG3 H 1 1.261 0.020 . 2 . . . . 107 Lys HG2 . 6533 1 209 . 1 1 17 17 LYS HD2 H 1 1.616 0.020 . 2 . . . . 107 Lys HD1 . 6533 1 210 . 1 1 17 17 LYS HD3 H 1 1.756 0.020 . 2 . . . . 107 Lys HD2 . 6533 1 211 . 1 1 17 17 LYS HE2 H 1 2.962 0.020 . 1 . . . . 107 Lys HE# . 6533 1 212 . 1 1 17 17 LYS HE3 H 1 2.962 0.020 . 1 . . . . 107 Lys HE# . 6533 1 213 . 1 1 17 17 LYS C C 13 175.024 0.400 . 1 . . . . 107 Lys CO . 6533 1 214 . 1 1 17 17 LYS CA C 13 53.507 0.400 . 1 . . . . 107 Lys CA . 6533 1 215 . 1 1 17 17 LYS CB C 13 36.489 0.400 . 1 . . . . 107 Lys CB . 6533 1 216 . 1 1 17 17 LYS CG C 13 24.916 0.400 . 1 . . . . 107 Lys CG . 6533 1 217 . 1 1 17 17 LYS CD C 13 28.736 0.400 . 1 . . . . 107 Lys CD . 6533 1 218 . 1 1 17 17 LYS CE C 13 42.397 0.400 . 1 . . . . 107 Lys CE . 6533 1 219 . 1 1 17 17 LYS N N 15 129.012 0.100 . 1 . . . . 107 Lys N . 6533 1 220 . 1 1 18 18 THR H H 1 8.017 0.020 . 1 . . . . 108 Thr HN . 6533 1 221 . 1 1 18 18 THR HA H 1 5.653 0.020 . 1 . . . . 108 Thr HA . 6533 1 222 . 1 1 18 18 THR HB H 1 4.361 0.020 . 1 . . . . 108 Thr HB . 6533 1 223 . 1 1 18 18 THR HG21 H 1 1.154 0.020 . 1 . . . . 108 Thr HG2# . 6533 1 224 . 1 1 18 18 THR HG22 H 1 1.154 0.020 . 1 . . . . 108 Thr HG2# . 6533 1 225 . 1 1 18 18 THR HG23 H 1 1.154 0.020 . 1 . . . . 108 Thr HG2# . 6533 1 226 . 1 1 18 18 THR C C 13 175.107 0.400 . 1 . . . . 108 Thr CO . 6533 1 227 . 1 1 18 18 THR CA C 13 59.582 0.400 . 1 . . . . 108 Thr CA . 6533 1 228 . 1 1 18 18 THR CB C 13 72.314 0.400 . 1 . . . . 108 Thr CB . 6533 1 229 . 1 1 18 18 THR CG2 C 13 21.270 0.400 . 1 . . . . 108 Thr CG2 . 6533 1 230 . 1 1 18 18 THR N N 15 107.314 0.100 . 1 . . . . 108 Thr N . 6533 1 231 . 1 1 19 19 TRP H H 1 9.319 0.020 . 1 . . . . 109 Trp HN . 6533 1 232 . 1 1 19 19 TRP HA H 1 5.781 0.020 . 1 . . . . 109 Trp HA . 6533 1 233 . 1 1 19 19 TRP HB2 H 1 3.275 0.020 . 2 . . . . 109 Trp HB1 . 6533 1 234 . 1 1 19 19 TRP HB3 H 1 3.360 0.020 . 2 . . . . 109 Trp HB2 . 6533 1 235 . 1 1 19 19 TRP HD1 H 1 8.072 0.020 . 2 . . . . 109 Trp HD1 . 6533 1 236 . 1 1 19 19 TRP HE1 H 1 10.248 0.020 . 1 . . . . 109 Trp HE1 . 6533 1 237 . 1 1 19 19 TRP HE3 H 1 6.994 0.020 . 1 . . . . 109 Trp HE3 . 6533 1 238 . 1 1 19 19 TRP HZ2 H 1 7.077 0.020 . 1 . . . . 109 Trp HZ2 . 6533 1 239 . 1 1 19 19 TRP HZ3 H 1 6.548 0.020 . 1 . . . . 109 Trp HZ3 . 6533 1 240 . 1 1 19 19 TRP HH2 H 1 7.091 0.020 . 1 . . . . 109 Trp HH2 . 6533 1 241 . 1 1 19 19 TRP CA C 13 55.010 0.400 . 1 . . . . 109 Trp CA . 6533 1 242 . 1 1 19 19 TRP CB C 13 32.868 0.400 . 1 . . . . 109 Trp CB . 6533 1 243 . 1 1 19 19 TRP CD1 C 13 127.687 0.400 . 1 . . . . 109 Trp CD1 . 6533 1 244 . 1 1 19 19 TRP CE3 C 13 120.385 0.400 . 1 . . . . 109 Trp CE3 . 6533 1 245 . 1 1 19 19 TRP CZ2 C 13 116.167 0.400 . 1 . . . . 109 Trp CZ2 . 6533 1 246 . 1 1 19 19 TRP CZ3 C 13 122.210 0.400 . 1 . . . . 109 Trp CZ3 . 6533 1 247 . 1 1 19 19 TRP CH2 C 13 126.260 0.400 . 1 . . . . 109 Trp CH2 . 6533 1 248 . 1 1 19 19 TRP N N 15 120.104 0.100 . 1 . . . . 109 Trp N . 6533 1 249 . 1 1 19 19 TRP NE1 N 15 134.198 0.100 . 1 . . . . 109 Trp NE1 . 6533 1 250 . 1 1 20 20 THR H H 1 8.461 0.020 . 1 . . . . 110 Thr HN . 6533 1 251 . 1 1 20 20 THR HA H 1 4.275 0.020 . 1 . . . . 110 Thr HA . 6533 1 252 . 1 1 20 20 THR HB H 1 4.277 0.020 . 1 . . . . 110 Thr HB . 6533 1 253 . 1 1 20 20 THR HG21 H 1 1.299 0.020 . 1 . . . . 110 Thr HG2# . 6533 1 254 . 1 1 20 20 THR HG22 H 1 1.299 0.020 . 1 . . . . 110 Thr HG2# . 6533 1 255 . 1 1 20 20 THR HG23 H 1 1.299 0.020 . 1 . . . . 110 Thr HG2# . 6533 1 256 . 1 1 20 20 THR CA C 13 62.756 0.400 . 1 . . . . 110 Thr CA . 6533 1 257 . 1 1 20 20 THR CB C 13 70.583 0.400 . 1 . . . . 110 Thr CB . 6533 1 258 . 1 1 20 20 THR CG2 C 13 21.769 0.400 . 1 . . . . 110 Thr CG2 . 6533 1 259 . 1 1 20 20 THR N N 15 120.389 0.100 . 1 . . . . 110 Thr N . 6533 1 260 . 1 1 21 21 GLY HA2 H 1 0.864 0.020 . 1 . . . . 111 Gly HA1 . 6533 1 261 . 1 1 21 21 GLY HA3 H 1 3.717 0.020 . 1 . . . . 111 Gly HA2 . 6533 1 262 . 1 1 21 21 GLY C C 13 172.752 0.400 . 1 . . . . 111 Gly CO . 6533 1 263 . 1 1 21 21 GLY CA C 13 44.120 0.400 . 1 . . . . 111 Gly CA . 6533 1 264 . 1 1 22 22 GLN H H 1 7.130 0.020 . 1 . . . . 112 Gln HN . 6533 1 265 . 1 1 22 22 GLN HA H 1 4.536 0.020 . 1 . . . . 112 Gln HA . 6533 1 266 . 1 1 22 22 GLN HB2 H 1 1.806 0.020 . 2 . . . . 112 Gln HB1 . 6533 1 267 . 1 1 22 22 GLN HB3 H 1 2.067 0.020 . 2 . . . . 112 Gln HB2 . 6533 1 268 . 1 1 22 22 GLN HG2 H 1 2.179 0.020 . 1 . . . . 112 Gln HG# . 6533 1 269 . 1 1 22 22 GLN HG3 H 1 2.179 0.020 . 1 . . . . 112 Gln HG# . 6533 1 270 . 1 1 22 22 GLN HE21 H 1 7.509 0.020 . 1 . . . . 112 Gln HE21 . 6533 1 271 . 1 1 22 22 GLN HE22 H 1 6.875 0.020 . 1 . . . . 112 Gln HE22 . 6533 1 272 . 1 1 22 22 GLN C C 13 176.962 0.400 . 1 . . . . 112 Gln CO . 6533 1 273 . 1 1 22 22 GLN CA C 13 54.322 0.400 . 1 . . . . 112 Gln CA . 6533 1 274 . 1 1 22 22 GLN CB C 13 30.719 0.400 . 1 . . . . 112 Gln CB . 6533 1 275 . 1 1 22 22 GLN CG C 13 33.722 0.400 . 1 . . . . 112 Gln CG . 6533 1 276 . 1 1 22 22 GLN CD C 13 180.652 0.400 . 1 . . . . 112 Gln CD . 6533 1 277 . 1 1 22 22 GLN N N 15 118.018 0.100 . 1 . . . . 112 Gln N . 6533 1 278 . 1 1 22 22 GLN NE2 N 15 112.745 0.100 . 1 . . . . 112 Gln NE2 . 6533 1 279 . 1 1 23 23 GLY H H 1 8.837 0.020 . 1 . . . . 113 Gly HN . 6533 1 280 . 1 1 23 23 GLY HA2 H 1 3.823 0.020 . 1 . . . . 113 Gly HA1 . 6533 1 281 . 1 1 23 23 GLY HA3 H 1 4.275 0.020 . 1 . . . . 113 Gly HA2 . 6533 1 282 . 1 1 23 23 GLY C C 13 174.438 0.400 . 1 . . . . 113 Gly CO . 6533 1 283 . 1 1 23 23 GLY CA C 13 44.879 0.400 . 1 . . . . 113 Gly CA . 6533 1 284 . 1 1 23 23 GLY N N 15 112.074 0.100 . 1 . . . . 113 Gly N . 6533 1 285 . 1 1 24 24 ARG H H 1 8.414 0.020 . 1 . . . . 114 Arg HN . 6533 1 286 . 1 1 24 24 ARG HA H 1 4.098 0.020 . 1 . . . . 114 Arg HA . 6533 1 287 . 1 1 24 24 ARG HB2 H 1 1.679 0.020 . 1 . . . . 114 Arg HB# . 6533 1 288 . 1 1 24 24 ARG HB3 H 1 1.679 0.020 . 1 . . . . 114 Arg HB# . 6533 1 289 . 1 1 24 24 ARG HG2 H 1 1.560 0.020 . 2 . . . . 114 Arg HG1 . 6533 1 290 . 1 1 24 24 ARG HG3 H 1 1.695 0.020 . 2 . . . . 114 Arg HG2 . 6533 1 291 . 1 1 24 24 ARG HD2 H 1 3.162 0.020 . 1 . . . . 114 Arg HD# . 6533 1 292 . 1 1 24 24 ARG HD3 H 1 3.162 0.020 . 1 . . . . 114 Arg HD# . 6533 1 293 . 1 1 24 24 ARG C C 13 177.031 0.400 . 1 . . . . 114 Arg CO . 6533 1 294 . 1 1 24 24 ARG CA C 13 56.313 0.400 . 1 . . . . 114 Arg CA . 6533 1 295 . 1 1 24 24 ARG CB C 13 30.390 0.400 . 1 . . . . 114 Arg CB . 6533 1 296 . 1 1 24 24 ARG CG C 13 26.960 0.400 . 1 . . . . 114 Arg CG . 6533 1 297 . 1 1 24 24 ARG CD C 13 43.297 0.400 . 1 . . . . 114 Arg CD . 6533 1 298 . 1 1 24 24 ARG N N 15 121.673 0.100 . 1 . . . . 114 Arg N . 6533 1 299 . 1 1 25 25 THR H H 1 8.350 0.020 . 1 . . . . 115 Thr HN . 6533 1 300 . 1 1 25 25 THR HA H 1 3.230 0.020 . 1 . . . . 115 Thr HA . 6533 1 301 . 1 1 25 25 THR HB H 1 3.567 0.020 . 1 . . . . 115 Thr HB . 6533 1 302 . 1 1 25 25 THR HG21 H 1 0.623 0.020 . 1 . . . . 115 Thr HG2# . 6533 1 303 . 1 1 25 25 THR HG22 H 1 0.623 0.020 . 1 . . . . 115 Thr HG2# . 6533 1 304 . 1 1 25 25 THR HG23 H 1 0.623 0.020 . 1 . . . . 115 Thr HG2# . 6533 1 305 . 1 1 25 25 THR CA C 13 60.533 0.400 . 1 . . . . 115 Thr CA . 6533 1 306 . 1 1 25 25 THR CB C 13 69.048 0.400 . 1 . . . . 115 Thr CB . 6533 1 307 . 1 1 25 25 THR CG2 C 13 21.024 0.400 . 1 . . . . 115 Thr CG2 . 6533 1 308 . 1 1 25 25 THR N N 15 122.430 0.100 . 1 . . . . 115 Thr N . 6533 1 309 . 1 1 26 26 PRO HA H 1 3.850 0.020 . 1 . . . . 116 Pro HA . 6533 1 310 . 1 1 26 26 PRO HB2 H 1 0.256 0.020 . 2 . . . . 116 Pro HB1 . 6533 1 311 . 1 1 26 26 PRO HB3 H 1 1.664 0.020 . 2 . . . . 116 Pro HB2 . 6533 1 312 . 1 1 26 26 PRO HG2 H 1 0.746 0.020 . 2 . . . . 116 Pro HG1 . 6533 1 313 . 1 1 26 26 PRO HG3 H 1 1.189 0.020 . 2 . . . . 116 Pro HG2 . 6533 1 314 . 1 1 26 26 PRO HD2 H 1 1.274 0.020 . 2 . . . . 116 Pro HD1 . 6533 1 315 . 1 1 26 26 PRO HD3 H 1 1.821 0.020 . 2 . . . . 116 Pro HD2 . 6533 1 316 . 1 1 26 26 PRO C C 13 177.511 0.400 . 1 . . . . 116 Pro CO . 6533 1 317 . 1 1 26 26 PRO CA C 13 62.104 0.400 . 1 . . . . 116 Pro CA . 6533 1 318 . 1 1 26 26 PRO CB C 13 32.711 0.400 . 1 . . . . 116 Pro CB . 6533 1 319 . 1 1 26 26 PRO CG C 13 27.338 0.400 . 1 . . . . 116 Pro CG . 6533 1 320 . 1 1 26 26 PRO CD C 13 48.762 0.400 . 1 . . . . 116 Pro CD . 6533 1 321 . 1 1 27 27 LYS H H 1 8.863 0.020 . 1 . . . . 117 Lys HN . 6533 1 322 . 1 1 27 27 LYS HA H 1 3.926 0.020 . 1 . . . . 117 Lys HA . 6533 1 323 . 1 1 27 27 LYS HB2 H 1 1.832 0.020 . 1 . . . . 117 Lys HB# . 6533 1 324 . 1 1 27 27 LYS HB3 H 1 1.832 0.020 . 1 . . . . 117 Lys HB# . 6533 1 325 . 1 1 27 27 LYS HG2 H 1 1.344 0.020 . 2 . . . . 117 Lys HG1 . 6533 1 326 . 1 1 27 27 LYS HG3 H 1 1.482 0.020 . 2 . . . . 117 Lys HG2 . 6533 1 327 . 1 1 27 27 LYS HD2 H 1 1.641 0.020 . 1 . . . . 117 Lys HD# . 6533 1 328 . 1 1 27 27 LYS HD3 H 1 1.641 0.020 . 1 . . . . 117 Lys HD# . 6533 1 329 . 1 1 27 27 LYS HE2 H 1 2.928 0.020 . 1 . . . . 117 Lys HE# . 6533 1 330 . 1 1 27 27 LYS HE3 H 1 2.928 0.020 . 1 . . . . 117 Lys HE# . 6533 1 331 . 1 1 27 27 LYS CA C 13 60.925 0.400 . 1 . . . . 117 Lys CA . 6533 1 332 . 1 1 27 27 LYS CB C 13 29.898 0.400 . 1 . . . . 117 Lys CB . 6533 1 333 . 1 1 27 27 LYS CG C 13 25.100 0.400 . 1 . . . . 117 Lys CG . 6533 1 334 . 1 1 27 27 LYS CD C 13 29.088 0.400 . 1 . . . . 117 Lys CD . 6533 1 335 . 1 1 27 27 LYS CE C 13 41.895 0.400 . 1 . . . . 117 Lys CE . 6533 1 336 . 1 1 27 27 LYS N N 15 126.240 0.100 . 1 . . . . 117 Lys N . 6533 1 337 . 1 1 28 28 PRO HA H 1 4.285 0.020 . 1 . . . . 118 Pro HA . 6533 1 338 . 1 1 28 28 PRO HB2 H 1 1.368 0.020 . 2 . . . . 118 Pro HB1 . 6533 1 339 . 1 1 28 28 PRO HB3 H 1 2.551 0.020 . 2 . . . . 118 Pro HB2 . 6533 1 340 . 1 1 28 28 PRO HG2 H 1 2.052 0.020 . 2 . . . . 118 Pro HG1 . 6533 1 341 . 1 1 28 28 PRO HG3 H 1 2.192 0.020 . 2 . . . . 118 Pro HG2 . 6533 1 342 . 1 1 28 28 PRO HD2 H 1 2.777 0.020 . 2 . . . . 118 Pro HD1 . 6533 1 343 . 1 1 28 28 PRO HD3 H 1 3.797 0.020 . 2 . . . . 118 Pro HD2 . 6533 1 344 . 1 1 28 28 PRO C C 13 180.574 0.400 . 1 . . . . 118 Pro CO . 6533 1 345 . 1 1 28 28 PRO CA C 13 65.507 0.400 . 1 . . . . 118 Pro CA . 6533 1 346 . 1 1 28 28 PRO CB C 13 31.915 0.400 . 1 . . . . 118 Pro CB . 6533 1 347 . 1 1 28 28 PRO CG C 13 29.150 0.400 . 1 . . . . 118 Pro CG . 6533 1 348 . 1 1 28 28 PRO CD C 13 50.048 0.400 . 1 . . . . 118 Pro CD . 6533 1 349 . 1 1 29 29 ILE H H 1 6.065 0.020 . 1 . . . . 119 Ile HN . 6533 1 350 . 1 1 29 29 ILE HA H 1 3.015 0.020 . 1 . . . . 119 Ile HA . 6533 1 351 . 1 1 29 29 ILE HB H 1 0.856 0.020 . 1 . . . . 119 Ile HB . 6533 1 352 . 1 1 29 29 ILE HG12 H 1 -0.662 0.020 . 2 . . . . 119 Ile HG11 . 6533 1 353 . 1 1 29 29 ILE HG13 H 1 0.323 0.020 . 2 . . . . 119 Ile HG12 . 6533 1 354 . 1 1 29 29 ILE HG21 H 1 0.108 0.020 . 1 . . . . 119 Ile HG2# . 6533 1 355 . 1 1 29 29 ILE HG22 H 1 0.108 0.020 . 1 . . . . 119 Ile HG2# . 6533 1 356 . 1 1 29 29 ILE HG23 H 1 0.108 0.020 . 1 . . . . 119 Ile HG2# . 6533 1 357 . 1 1 29 29 ILE HD11 H 1 0.164 0.020 . 1 . . . . 119 Ile HD1# . 6533 1 358 . 1 1 29 29 ILE HD12 H 1 0.164 0.020 . 1 . . . . 119 Ile HD1# . 6533 1 359 . 1 1 29 29 ILE HD13 H 1 0.164 0.020 . 1 . . . . 119 Ile HD1# . 6533 1 360 . 1 1 29 29 ILE C C 13 176.562 0.400 . 1 . . . . 119 Ile CO . 6533 1 361 . 1 1 29 29 ILE CA C 13 63.835 0.400 . 1 . . . . 119 Ile CA . 6533 1 362 . 1 1 29 29 ILE CB C 13 36.759 0.400 . 1 . . . . 119 Ile CB . 6533 1 363 . 1 1 29 29 ILE CG1 C 13 27.253 0.400 . 1 . . . . 119 Ile CG1 . 6533 1 364 . 1 1 29 29 ILE CG2 C 13 16.386 0.400 . 1 . . . . 119 Ile CG2 . 6533 1 365 . 1 1 29 29 ILE CD1 C 13 12.757 0.400 . 1 . . . . 119 Ile CD1 . 6533 1 366 . 1 1 29 29 ILE N N 15 114.384 0.100 . 1 . . . . 119 Ile N . 6533 1 367 . 1 1 30 30 ALA H H 1 7.909 0.020 . 1 . . . . 120 Ala HN . 6533 1 368 . 1 1 30 30 ALA HA H 1 3.708 0.020 . 1 . . . . 120 Ala HA . 6533 1 369 . 1 1 30 30 ALA HB1 H 1 1.189 0.020 . 1 . . . . 120 Ala HB# . 6533 1 370 . 1 1 30 30 ALA HB2 H 1 1.189 0.020 . 1 . . . . 120 Ala HB# . 6533 1 371 . 1 1 30 30 ALA HB3 H 1 1.189 0.020 . 1 . . . . 120 Ala HB# . 6533 1 372 . 1 1 30 30 ALA C C 13 181.381 0.400 . 1 . . . . 120 Ala CO . 6533 1 373 . 1 1 30 30 ALA CA C 13 55.322 0.400 . 1 . . . . 120 Ala CA . 6533 1 374 . 1 1 30 30 ALA CB C 13 17.888 0.400 . 1 . . . . 120 Ala CB . 6533 1 375 . 1 1 30 30 ALA N N 15 123.064 0.100 . 1 . . . . 120 Ala N . 6533 1 376 . 1 1 31 31 GLN H H 1 8.432 0.020 . 1 . . . . 121 Gln HN . 6533 1 377 . 1 1 31 31 GLN HA H 1 3.923 0.020 . 1 . . . . 121 Gln HA . 6533 1 378 . 1 1 31 31 GLN HB2 H 1 1.913 0.020 . 2 . . . . 121 Gln HB1 . 6533 1 379 . 1 1 31 31 GLN HB3 H 1 2.043 0.020 . 2 . . . . 121 Gln HB2 . 6533 1 380 . 1 1 31 31 GLN HG2 H 1 2.292 0.020 . 2 . . . . 121 Gln HG1 . 6533 1 381 . 1 1 31 31 GLN HG3 H 1 2.351 0.020 . 2 . . . . 121 Gln HG2 . 6533 1 382 . 1 1 31 31 GLN HE21 H 1 7.713 0.020 . 1 . . . . 121 Gln HE21 . 6533 1 383 . 1 1 31 31 GLN HE22 H 1 6.786 0.020 . 1 . . . . 121 Gln HE22 . 6533 1 384 . 1 1 31 31 GLN C C 13 177.934 0.400 . 1 . . . . 121 Gln CO . 6533 1 385 . 1 1 31 31 GLN CA C 13 58.407 0.400 . 1 . . . . 121 Gln CA . 6533 1 386 . 1 1 31 31 GLN CB C 13 28.197 0.400 . 1 . . . . 121 Gln CB . 6533 1 387 . 1 1 31 31 GLN CG C 13 33.604 0.400 . 1 . . . . 121 Gln CG . 6533 1 388 . 1 1 31 31 GLN CD C 13 180.621 0.400 . 1 . . . . 121 Gln CD . 6533 1 389 . 1 1 31 31 GLN N N 15 117.542 0.100 . 1 . . . . 121 Gln N . 6533 1 390 . 1 1 31 31 GLN NE2 N 15 112.511 0.100 . 1 . . . . 121 Gln NE2 . 6533 1 391 . 1 1 32 32 ALA H H 1 7.094 0.020 . 1 . . . . 122 Ala HN . 6533 1 392 . 1 1 32 32 ALA HA H 1 4.269 0.020 . 1 . . . . 122 Ala HA . 6533 1 393 . 1 1 32 32 ALA HB1 H 1 1.703 0.020 . 1 . . . . 122 Ala HB# . 6533 1 394 . 1 1 32 32 ALA HB2 H 1 1.703 0.020 . 1 . . . . 122 Ala HB# . 6533 1 395 . 1 1 32 32 ALA HB3 H 1 1.703 0.020 . 1 . . . . 122 Ala HB# . 6533 1 396 . 1 1 32 32 ALA C C 13 181.295 0.400 . 1 . . . . 122 Ala CO . 6533 1 397 . 1 1 32 32 ALA CA C 13 54.645 0.400 . 1 . . . . 122 Ala CA . 6533 1 398 . 1 1 32 32 ALA CB C 13 18.768 0.400 . 1 . . . . 122 Ala CB . 6533 1 399 . 1 1 32 32 ALA N N 15 121.984 0.100 . 1 . . . . 122 Ala N . 6533 1 400 . 1 1 33 33 LEU H H 1 8.525 0.020 . 1 . . . . 123 Leu HN . 6533 1 401 . 1 1 33 33 LEU HA H 1 4.282 0.020 . 1 . . . . 123 Leu HA . 6533 1 402 . 1 1 33 33 LEU HB2 H 1 1.546 0.020 . 2 . . . . 123 Leu HB1 . 6533 1 403 . 1 1 33 33 LEU HB3 H 1 1.748 0.020 . 2 . . . . 123 Leu HB2 . 6533 1 404 . 1 1 33 33 LEU HG H 1 1.873 0.020 . 1 . . . . 123 Leu HG . 6533 1 405 . 1 1 33 33 LEU HD11 H 1 0.749 0.020 . 2 . . . . 123 Leu HD1# . 6533 1 406 . 1 1 33 33 LEU HD12 H 1 0.749 0.020 . 2 . . . . 123 Leu HD1# . 6533 1 407 . 1 1 33 33 LEU HD13 H 1 0.749 0.020 . 2 . . . . 123 Leu HD1# . 6533 1 408 . 1 1 33 33 LEU HD21 H 1 0.748 0.020 . 2 . . . . 123 Leu HD2# . 6533 1 409 . 1 1 33 33 LEU HD22 H 1 0.748 0.020 . 2 . . . . 123 Leu HD2# . 6533 1 410 . 1 1 33 33 LEU HD23 H 1 0.748 0.020 . 2 . . . . 123 Leu HD2# . 6533 1 411 . 1 1 33 33 LEU C C 13 182.073 0.400 . 1 . . . . 123 Leu CO . 6533 1 412 . 1 1 33 33 LEU CA C 13 57.384 0.400 . 1 . . . . 123 Leu CA . 6533 1 413 . 1 1 33 33 LEU CB C 13 40.539 0.400 . 1 . . . . 123 Leu CB . 6533 1 414 . 1 1 33 33 LEU CG C 13 27.082 0.400 . 1 . . . . 123 Leu CG . 6533 1 415 . 1 1 33 33 LEU CD1 C 13 22.736 0.400 . 2 . . . . 123 Leu CD1 . 6533 1 416 . 1 1 33 33 LEU CD2 C 13 24.630 0.400 . 2 . . . . 123 Leu CD2 . 6533 1 417 . 1 1 33 33 LEU N N 15 119.906 0.100 . 1 . . . . 123 Leu N . 6533 1 418 . 1 1 34 34 ALA H H 1 7.744 0.020 . 1 . . . . 124 Ala HN . 6533 1 419 . 1 1 34 34 ALA HA H 1 4.199 0.020 . 1 . . . . 124 Ala HA . 6533 1 420 . 1 1 34 34 ALA HB1 H 1 1.525 0.020 . 1 . . . . 124 Ala HB# . 6533 1 421 . 1 1 34 34 ALA HB2 H 1 1.525 0.020 . 1 . . . . 124 Ala HB# . 6533 1 422 . 1 1 34 34 ALA HB3 H 1 1.525 0.020 . 1 . . . . 124 Ala HB# . 6533 1 423 . 1 1 34 34 ALA C C 13 179.653 0.400 . 1 . . . . 124 Ala CO . 6533 1 424 . 1 1 34 34 ALA CA C 13 54.323 0.400 . 1 . . . . 124 Ala CA . 6533 1 425 . 1 1 34 34 ALA CB C 13 17.749 0.400 . 1 . . . . 124 Ala CB . 6533 1 426 . 1 1 34 34 ALA N N 15 122.683 0.100 . 1 . . . . 124 Ala N . 6533 1 427 . 1 1 35 35 GLU H H 1 7.496 0.020 . 1 . . . . 125 Glu HN . 6533 1 428 . 1 1 35 35 GLU HA H 1 4.386 0.020 . 1 . . . . 125 Glu HA . 6533 1 429 . 1 1 35 35 GLU HB2 H 1 2.192 0.020 . 2 . . . . 125 Glu HB1 . 6533 1 430 . 1 1 35 35 GLU HB3 H 1 2.295 0.020 . 2 . . . . 125 Glu HB2 . 6533 1 431 . 1 1 35 35 GLU HG2 H 1 2.310 0.020 . 2 . . . . 125 Glu HG1 . 6533 1 432 . 1 1 35 35 GLU HG3 H 1 2.528 0.020 . 2 . . . . 125 Glu HG2 . 6533 1 433 . 1 1 35 35 GLU C C 13 177.451 0.400 . 1 . . . . 125 Glu CO . 6533 1 434 . 1 1 35 35 GLU CA C 13 55.838 0.400 . 1 . . . . 125 Glu CA . 6533 1 435 . 1 1 35 35 GLU CB C 13 29.835 0.400 . 1 . . . . 125 Glu CB . 6533 1 436 . 1 1 35 35 GLU CG C 13 36.192 0.400 . 1 . . . . 125 Glu CG . 6533 1 437 . 1 1 35 35 GLU N N 15 116.668 0.100 . 1 . . . . 125 Glu N . 6533 1 438 . 1 1 36 36 GLY H H 1 7.794 0.020 . 1 . . . . 126 Gly HN . 6533 1 439 . 1 1 36 36 GLY HA2 H 1 3.792 0.020 . 1 . . . . 126 Gly HA1 . 6533 1 440 . 1 1 36 36 GLY HA3 H 1 4.411 0.020 . 1 . . . . 126 Gly HA2 . 6533 1 441 . 1 1 36 36 GLY C C 13 175.980 0.400 . 1 . . . . 126 Gly CO . 6533 1 442 . 1 1 36 36 GLY CA C 13 45.322 0.400 . 1 . . . . 126 Gly CA . 6533 1 443 . 1 1 36 36 GLY N N 15 106.956 0.100 . 1 . . . . 126 Gly N . 6533 1 444 . 1 1 37 37 LYS H H 1 7.940 0.020 . 1 . . . . 127 Lys HN . 6533 1 445 . 1 1 37 37 LYS HA H 1 4.469 0.020 . 1 . . . . 127 Lys HA . 6533 1 446 . 1 1 37 37 LYS HB2 H 1 1.549 0.020 . 2 . . . . 127 Lys HB1 . 6533 1 447 . 1 1 37 37 LYS HB3 H 1 2.168 0.020 . 2 . . . . 127 Lys HB2 . 6533 1 448 . 1 1 37 37 LYS HG2 H 1 1.512 0.020 . 2 . . . . 127 Lys HG1 . 6533 1 449 . 1 1 37 37 LYS HG3 H 1 1.596 0.020 . 2 . . . . 127 Lys HG2 . 6533 1 450 . 1 1 37 37 LYS HD2 H 1 1.685 0.020 . 1 . . . . 127 Lys HD# . 6533 1 451 . 1 1 37 37 LYS HD3 H 1 1.685 0.020 . 1 . . . . 127 Lys HD# . 6533 1 452 . 1 1 37 37 LYS HE2 H 1 2.943 0.020 . 1 . . . . 127 Lys HE# . 6533 1 453 . 1 1 37 37 LYS HE3 H 1 2.943 0.020 . 1 . . . . 127 Lys HE# . 6533 1 454 . 1 1 37 37 LYS C C 13 174.921 0.400 . 1 . . . . 127 Lys CO . 6533 1 455 . 1 1 37 37 LYS CA C 13 55.902 0.400 . 1 . . . . 127 Lys CA . 6533 1 456 . 1 1 37 37 LYS CB C 13 31.932 0.400 . 1 . . . . 127 Lys CB . 6533 1 457 . 1 1 37 37 LYS CG C 13 25.753 0.400 . 1 . . . . 127 Lys CG . 6533 1 458 . 1 1 37 37 LYS CD C 13 28.720 0.400 . 1 . . . . 127 Lys CD . 6533 1 459 . 1 1 37 37 LYS CE C 13 42.230 0.400 . 1 . . . . 127 Lys CE . 6533 1 460 . 1 1 37 37 LYS N N 15 120.517 0.100 . 1 . . . . 127 Lys N . 6533 1 461 . 1 1 38 38 SER H H 1 8.571 0.020 . 1 . . . . 128 Ser HN . 6533 1 462 . 1 1 38 38 SER HA H 1 4.833 0.020 . 1 . . . . 128 Ser HA . 6533 1 463 . 1 1 38 38 SER HB2 H 1 3.815 0.020 . 2 . . . . 128 Ser HB1 . 6533 1 464 . 1 1 38 38 SER HB3 H 1 3.991 0.020 . 2 . . . . 128 Ser HB2 . 6533 1 465 . 1 1 38 38 SER C C 13 176.627 0.400 . 1 . . . . 128 Ser CO . 6533 1 466 . 1 1 38 38 SER CA C 13 56.544 0.400 . 1 . . . . 128 Ser CA . 6533 1 467 . 1 1 38 38 SER CB C 13 65.258 0.400 . 1 . . . . 128 Ser CB . 6533 1 468 . 1 1 38 38 SER N N 15 114.240 0.100 . 1 . . . . 128 Ser N . 6533 1 469 . 1 1 39 39 LEU H H 1 9.034 0.020 . 1 . . . . 129 Leu HN . 6533 1 470 . 1 1 39 39 LEU HA H 1 4.195 0.020 . 1 . . . . 129 Leu HA . 6533 1 471 . 1 1 39 39 LEU HB2 H 1 1.692 0.020 . 2 . . . . 129 Leu HB1 . 6533 1 472 . 1 1 39 39 LEU HB3 H 1 1.763 0.020 . 2 . . . . 129 Leu HB2 . 6533 1 473 . 1 1 39 39 LEU HG H 1 1.729 0.020 . 1 . . . . 129 Leu HG . 6533 1 474 . 1 1 39 39 LEU HD11 H 1 0.699 0.020 . 2 . . . . 129 Leu HD1# . 6533 1 475 . 1 1 39 39 LEU HD12 H 1 0.699 0.020 . 2 . . . . 129 Leu HD1# . 6533 1 476 . 1 1 39 39 LEU HD13 H 1 0.699 0.020 . 2 . . . . 129 Leu HD1# . 6533 1 477 . 1 1 39 39 LEU HD21 H 1 0.752 0.020 . 2 . . . . 129 Leu HD2# . 6533 1 478 . 1 1 39 39 LEU HD22 H 1 0.752 0.020 . 2 . . . . 129 Leu HD2# . 6533 1 479 . 1 1 39 39 LEU HD23 H 1 0.752 0.020 . 2 . . . . 129 Leu HD2# . 6533 1 480 . 1 1 39 39 LEU C C 13 179.272 0.400 . 1 . . . . 129 Leu CO . 6533 1 481 . 1 1 39 39 LEU CA C 13 58.095 0.400 . 1 . . . . 129 Leu CA . 6533 1 482 . 1 1 39 39 LEU CB C 13 41.270 0.400 . 1 . . . . 129 Leu CB . 6533 1 483 . 1 1 39 39 LEU CG C 13 26.966 0.400 . 1 . . . . 129 Leu CG . 6533 1 484 . 1 1 39 39 LEU CD1 C 13 24.210 0.400 . 2 . . . . 129 Leu CD1 . 6533 1 485 . 1 1 39 39 LEU CD2 C 13 24.310 0.400 . 2 . . . . 129 Leu CD2 . 6533 1 486 . 1 1 39 39 LEU N N 15 126.297 0.100 . 1 . . . . 129 Leu N . 6533 1 487 . 1 1 40 40 ASP H H 1 8.230 0.020 . 1 . . . . 130 Asp HN . 6533 1 488 . 1 1 40 40 ASP HA H 1 4.573 0.020 . 1 . . . . 130 Asp HA . 6533 1 489 . 1 1 40 40 ASP HB2 H 1 2.602 0.020 . 2 . . . . 130 Asp HB1 . 6533 1 490 . 1 1 40 40 ASP HB3 H 1 2.768 0.020 . 2 . . . . 130 Asp HB2 . 6533 1 491 . 1 1 40 40 ASP C C 13 178.977 0.400 . 1 . . . . 130 Asp CO . 6533 1 492 . 1 1 40 40 ASP CA C 13 56.313 0.400 . 1 . . . . 130 Asp CA . 6533 1 493 . 1 1 40 40 ASP CB C 13 40.008 0.400 . 1 . . . . 130 Asp CB . 6533 1 494 . 1 1 40 40 ASP N N 15 115.784 0.100 . 1 . . . . 130 Asp N . 6533 1 495 . 1 1 41 41 ASP H H 1 7.950 0.020 . 1 . . . . 131 Asp HN . 6533 1 496 . 1 1 41 41 ASP HA H 1 4.413 0.020 . 1 . . . . 131 Asp HA . 6533 1 497 . 1 1 41 41 ASP HB2 H 1 2.358 0.020 . 2 . . . . 131 Asp HB1 . 6533 1 498 . 1 1 41 41 ASP HB3 H 1 2.710 0.020 . 2 . . . . 131 Asp HB2 . 6533 1 499 . 1 1 41 41 ASP C C 13 177.449 0.400 . 1 . . . . 131 Asp CO . 6533 1 500 . 1 1 41 41 ASP CA C 13 56.626 0.400 . 1 . . . . 131 Asp CA . 6533 1 501 . 1 1 41 41 ASP CB C 13 40.159 0.400 . 1 . . . . 131 Asp CB . 6533 1 502 . 1 1 41 41 ASP N N 15 119.502 0.100 . 1 . . . . 131 Asp N . 6533 1 503 . 1 1 42 42 PHE H H 1 8.321 0.020 . 1 . . . . 132 Phe HN . 6533 1 504 . 1 1 42 42 PHE HA H 1 4.867 0.020 . 1 . . . . 132 Phe HA . 6533 1 505 . 1 1 42 42 PHE HB2 H 1 3.222 0.020 . 2 . . . . 132 Phe HB1 . 6533 1 506 . 1 1 42 42 PHE HB3 H 1 4.181 0.020 . 2 . . . . 132 Phe HB2 . 6533 1 507 . 1 1 42 42 PHE HD1 H 1 7.839 0.020 . 1 . . . . 132 Phe HD# . 6533 1 508 . 1 1 42 42 PHE HD2 H 1 7.839 0.020 . 1 . . . . 132 Phe HD# . 6533 1 509 . 1 1 42 42 PHE HE1 H 1 7.266 0.020 . 1 . . . . 132 Phe HE# . 6533 1 510 . 1 1 42 42 PHE HE2 H 1 7.266 0.020 . 1 . . . . 132 Phe HE# . 6533 1 511 . 1 1 42 42 PHE HZ H 1 7.124 0.020 . 1 . . . . 132 Phe HZ . 6533 1 512 . 1 1 42 42 PHE C C 13 175.601 0.400 . 1 . . . . 132 Phe CO . 6533 1 513 . 1 1 42 42 PHE CA C 13 58.141 0.400 . 1 . . . . 132 Phe CA . 6533 1 514 . 1 1 42 42 PHE CB C 13 39.324 0.400 . 1 . . . . 132 Phe CB . 6533 1 515 . 1 1 42 42 PHE CD1 C 13 132.874 0.400 . 1 . . . . 132 Phe CD# . 6533 1 516 . 1 1 42 42 PHE CD2 C 13 132.874 0.400 . 1 . . . . 132 Phe CD# . 6533 1 517 . 1 1 42 42 PHE CE1 C 13 130.888 0.400 . 1 . . . . 132 Phe CE# . 6533 1 518 . 1 1 42 42 PHE CE2 C 13 130.888 0.400 . 1 . . . . 132 Phe CE# . 6533 1 519 . 1 1 42 42 PHE CZ C 13 129.179 0.400 . 1 . . . . 132 Phe CZ . 6533 1 520 . 1 1 42 42 PHE N N 15 117.136 0.100 . 1 . . . . 132 Phe N . 6533 1 521 . 1 1 43 43 LEU H H 1 7.389 0.020 . 1 . . . . 133 Leu HN . 6533 1 522 . 1 1 43 43 LEU HA H 1 4.426 0.020 . 1 . . . . 133 Leu HA . 6533 1 523 . 1 1 43 43 LEU HB2 H 1 1.610 0.020 . 2 . . . . 133 Leu HB1 . 6533 1 524 . 1 1 43 43 LEU HB3 H 1 1.810 0.020 . 2 . . . . 133 Leu HB2 . 6533 1 525 . 1 1 43 43 LEU HG H 1 1.932 0.020 . 1 . . . . 133 Leu HG . 6533 1 526 . 1 1 43 43 LEU HD11 H 1 0.766 0.020 . 2 . . . . 133 Leu HD1# . 6533 1 527 . 1 1 43 43 LEU HD12 H 1 0.766 0.020 . 2 . . . . 133 Leu HD1# . 6533 1 528 . 1 1 43 43 LEU HD13 H 1 0.766 0.020 . 2 . . . . 133 Leu HD1# . 6533 1 529 . 1 1 43 43 LEU HD21 H 1 1.002 0.020 . 2 . . . . 133 Leu HD2# . 6533 1 530 . 1 1 43 43 LEU HD22 H 1 1.002 0.020 . 2 . . . . 133 Leu HD2# . 6533 1 531 . 1 1 43 43 LEU HD23 H 1 1.002 0.020 . 2 . . . . 133 Leu HD2# . 6533 1 532 . 1 1 43 43 LEU C C 13 178.206 0.400 . 1 . . . . 133 Leu CO . 6533 1 533 . 1 1 43 43 LEU CA C 13 56.526 0.400 . 1 . . . . 133 Leu CA . 6533 1 534 . 1 1 43 43 LEU CB C 13 42.911 0.400 . 1 . . . . 133 Leu CB . 6533 1 535 . 1 1 43 43 LEU CG C 13 27.397 0.400 . 1 . . . . 133 Leu CG . 6533 1 536 . 1 1 43 43 LEU CD1 C 13 24.248 0.400 . 2 . . . . 133 Leu CD1 . 6533 1 537 . 1 1 43 43 LEU CD2 C 13 25.448 0.400 . 2 . . . . 133 Leu CD2 . 6533 1 538 . 1 1 43 43 LEU N N 15 122.179 0.100 . 1 . . . . 133 Leu N . 6533 1 539 . 1 1 44 44 ILE H H 1 7.714 0.020 . 1 . . . . 134 Ile HN . 6533 1 540 . 1 1 44 44 ILE HA H 1 3.731 0.020 . 1 . . . . 134 Ile HA . 6533 1 541 . 1 1 44 44 ILE HB H 1 1.448 0.020 . 1 . . . . 134 Ile HB . 6533 1 542 . 1 1 44 44 ILE HG12 H 1 0.912 0.020 . 2 . . . . 134 Ile HG11 . 6533 1 543 . 1 1 44 44 ILE HG13 H 1 1.402 0.020 . 2 . . . . 134 Ile HG12 . 6533 1 544 . 1 1 44 44 ILE HG21 H 1 0.861 0.020 . 1 . . . . 134 Ile HG2# . 6533 1 545 . 1 1 44 44 ILE HG22 H 1 0.861 0.020 . 1 . . . . 134 Ile HG2# . 6533 1 546 . 1 1 44 44 ILE HG23 H 1 0.861 0.020 . 1 . . . . 134 Ile HG2# . 6533 1 547 . 1 1 44 44 ILE HD11 H 1 0.731 0.020 . 1 . . . . 134 Ile HD1# . 6533 1 548 . 1 1 44 44 ILE HD12 H 1 0.731 0.020 . 1 . . . . 134 Ile HD1# . 6533 1 549 . 1 1 44 44 ILE HD13 H 1 0.731 0.020 . 1 . . . . 134 Ile HD1# . 6533 1 550 . 1 1 44 44 ILE CA C 13 64.813 0.400 . 1 . . . . 134 Ile CA . 6533 1 551 . 1 1 44 44 ILE CB C 13 39.196 0.400 . 1 . . . . 134 Ile CB . 6533 1 552 . 1 1 44 44 ILE CG1 C 13 29.446 0.400 . 1 . . . . 134 Ile CG1 . 6533 1 553 . 1 1 44 44 ILE CG2 C 13 17.769 0.400 . 1 . . . . 134 Ile CG2 . 6533 1 554 . 1 1 44 44 ILE CD1 C 13 14.378 0.400 . 1 . . . . 134 Ile CD1 . 6533 1 555 . 1 1 44 44 ILE N N 15 127.617 0.100 . 1 . . . . 134 Ile N . 6533 1 stop_ save_