data_2169 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2169 _Entry.Title ; Two-dimensional 1H nuclear magnetic resonance study of the (5-55) single-disulphide folding intermediate of bovine pancreatic trypsin inhibitor ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 2000-10-17 _Entry.Accession_date 2000-10-17 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Carlo 'van Mierlo' . P.M. . 2169 2 Nigel Darby . J. . 2169 3 David Neuhaus . . . 2169 4 Thomas Creighton . E. . 2169 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2169 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 401 2169 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 4 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2169 3 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2169 2 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2169 1 . . 2000-10-17 . revision BMRB 'Author supplied new chemical shift table and additional information' 2169 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4855 '(14-38, 30-51)Ser BPTI folding intermediate' 2169 BMRB 4868 BPTI-R52 2169 BMRB 4873 '(30-51)Ser BPTI folding intermediate' 2169 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2169 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 1960732 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Two-dimensional 1H nuclear magnetic resonance study of the (5-55) single-disulphide folding intermediate of bovine pancreatic trypsin inhibitor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 222 _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 373 _Citation.Page_last 390 _Citation.Year 1991 _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 Carlo 'van Mierlo' . P.M. . 2169 1 2 Nigel Darby . J. . 2169 1 3 David Neuhaus . . . 2169 1 4 Thomas Creighton . E. . 2169 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'bovine pancreatic trypsin inhibitor (BPTI)' 2169 1 'disulphide bonds' 2169 1 'folding intermediate' 2169 1 NMR 2169 1 'protein folding' 2169 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 2169 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 1704858 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Darby NJ, van Mierlo CP, Creighton TE. The 5-55 single-disulphide intermediate in folding of bovine pancreatic trypsin inhibitor. FEBS Lett. 1991 Feb 11;279(1):61-4. ; _Citation.Title . _Citation.Status . _Citation.Type . _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 . save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 2169 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 1960731 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; van Mierlo CP, Darby NJ, Neuhaus D, Creighton TE. (14-38, 30-51) double-disulphide intermediate in folding of bovine pancreatic trypsin inhibitor: a two-dimensional 1H nuclear magnetic resonance study. J Mol Biol. 1991 Nov 20;222(2):353-71. ; _Citation.Title . _Citation.Status . _Citation.Type . _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 . save_ save_ref_3 _Citation.Sf_category citations _Citation.Sf_framecode ref_3 _Citation.Entry_ID 2169 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 1373775 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Darby NJ, van Mierlo CP, Scott GH, Neuhaus D, Creighton TE. Kinetic roles and conformational properties of the non-native two-disulphide intermediates in the refolding of bovine pancreatic trypsin inhibitor. J Mol Biol. 1992 Apr 20;224(4):905-11. ; _Citation.Title . _Citation.Status . _Citation.Type . _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 . save_ save_ref_4 _Citation.Sf_category citations _Citation.Sf_framecode ref_4 _Citation.Entry_ID 2169 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 1379719 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; van Mierlo CP, Darby NJ, Creighton TE. The partially folded conformation of the Cys-30 Cys-51 intermediate in the disulfide folding pathway of bovine pancreatic trypsin inhibitor. Proc Natl Acad Sci U S A. 1992 Aug 1;89(15):6775-9. ; _Citation.Title . _Citation.Status . _Citation.Type . _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 . save_ save_ref_5 _Citation.Sf_category citations _Citation.Sf_framecode ref_5 _Citation.Entry_ID 2169 _Citation.ID 6 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 7680380 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; van Mierlo CP, Darby NJ, Keeler J, Neuhaus D, Creighton TE. Partially folded conformation of the (30-51) intermediate in the disulphide folding pathway of bovine pancreatic trypsin inhibitor. 1H and 15N resonance assignments and determination of backbone dynamics from 15N relaxation measurements. J Mol Biol. 1993 Feb 20;229(4):1125-46. ; _Citation.Title . _Citation.Status . _Citation.Type . _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 . save_ save_ref_6 _Citation.Sf_category citations _Citation.Sf_framecode ref_6 _Citation.Entry_ID 2169 _Citation.ID 7 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 7507172 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; van Mierlo CP, Kemmink J, Neuhaus D, Darby NJ, Creighton TE. 1H NMR analysis of the partly-folded non-native two-disulphide intermediates (30-51,5-14) and (30-51,5-38) in the folding pathway of bovine pancreatic trypsin inhibitor. J Mol Biol. 1994 Jan 21;235(3):1044-61. ; _Citation.Title . _Citation.Status . _Citation.Type . _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 . save_ ############################################# # Molecular system (assembly) description # ############################################# save_(5-55)Ser_BPTI_folding_intermediate _Assembly.Sf_category assembly _Assembly.Sf_framecode (5-55)Ser_BPTI_folding_intermediate _Assembly.Entry_ID 2169 _Assembly.ID 1 _Assembly.Name '(5-55)Ser BPTI folding intermediate' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _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 2169 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 '(5-55) BPTI' 1 $(5-55)_BPTI . . . native . . . . . 2169 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . . CYS 5 5 SG . 1 . 1 CYS 55 55 SG . . . . . . . . . . 2169 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID '(5-55)Ser BPTI folding intermediate' abbreviation 2169 1 '(5-55)Ser BPTI folding intermediate' system 2169 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; The species discussed is a stable mimick of the (5-55) folding intermediate in BPTI folding ; 2169 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_(5-55)_BPTI _Entity.Sf_category entity _Entity.Sf_framecode (5-55)_BPTI _Entity.Entry_ID 2169 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '(5-55)Ser BPTI folding intermediate' _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 ; RPDFCLEPPYTGPSKARIIR YFYNAKAGLSQTFVYGGSRA KRNNFKSAEDSRRTCGGA ; _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 58 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2005-12-09 loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '(5-55) BPTI' abbreviation 2169 1 '(5-55)Ser BPTI folding intermediate' common 2169 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 . ARG . 2169 1 2 . PRO . 2169 1 3 . ASP . 2169 1 4 . PHE . 2169 1 5 . CYS . 2169 1 6 . LEU . 2169 1 7 . GLU . 2169 1 8 . PRO . 2169 1 9 . PRO . 2169 1 10 . TYR . 2169 1 11 . THR . 2169 1 12 . GLY . 2169 1 13 . PRO . 2169 1 14 . SER . 2169 1 15 . LYS . 2169 1 16 . ALA . 2169 1 17 . ARG . 2169 1 18 . ILE . 2169 1 19 . ILE . 2169 1 20 . ARG . 2169 1 21 . TYR . 2169 1 22 . PHE . 2169 1 23 . TYR . 2169 1 24 . ASN . 2169 1 25 . ALA . 2169 1 26 . LYS . 2169 1 27 . ALA . 2169 1 28 . GLY . 2169 1 29 . LEU . 2169 1 30 . SER . 2169 1 31 . GLN . 2169 1 32 . THR . 2169 1 33 . PHE . 2169 1 34 . VAL . 2169 1 35 . TYR . 2169 1 36 . GLY . 2169 1 37 . GLY . 2169 1 38 . SER . 2169 1 39 . ARG . 2169 1 40 . ALA . 2169 1 41 . LYS . 2169 1 42 . ARG . 2169 1 43 . ASN . 2169 1 44 . ASN . 2169 1 45 . PHE . 2169 1 46 . LYS . 2169 1 47 . SER . 2169 1 48 . ALA . 2169 1 49 . GLU . 2169 1 50 . ASP . 2169 1 51 . SER . 2169 1 52 . ARG . 2169 1 53 . ARG . 2169 1 54 . THR . 2169 1 55 . CYS . 2169 1 56 . GLY . 2169 1 57 . GLY . 2169 1 58 . ALA . 2169 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 . ARG 1 1 2169 1 . PRO 2 2 2169 1 . ASP 3 3 2169 1 . PHE 4 4 2169 1 . CYS 5 5 2169 1 . LEU 6 6 2169 1 . GLU 7 7 2169 1 . PRO 8 8 2169 1 . PRO 9 9 2169 1 . TYR 10 10 2169 1 . THR 11 11 2169 1 . GLY 12 12 2169 1 . PRO 13 13 2169 1 . SER 14 14 2169 1 . LYS 15 15 2169 1 . ALA 16 16 2169 1 . ARG 17 17 2169 1 . ILE 18 18 2169 1 . ILE 19 19 2169 1 . ARG 20 20 2169 1 . TYR 21 21 2169 1 . PHE 22 22 2169 1 . TYR 23 23 2169 1 . ASN 24 24 2169 1 . ALA 25 25 2169 1 . LYS 26 26 2169 1 . ALA 27 27 2169 1 . GLY 28 28 2169 1 . LEU 29 29 2169 1 . SER 30 30 2169 1 . GLN 31 31 2169 1 . THR 32 32 2169 1 . PHE 33 33 2169 1 . VAL 34 34 2169 1 . TYR 35 35 2169 1 . GLY 36 36 2169 1 . GLY 37 37 2169 1 . SER 38 38 2169 1 . ARG 39 39 2169 1 . ALA 40 40 2169 1 . LYS 41 41 2169 1 . ARG 42 42 2169 1 . ASN 43 43 2169 1 . ASN 44 44 2169 1 . PHE 45 45 2169 1 . LYS 46 46 2169 1 . SER 47 47 2169 1 . ALA 48 48 2169 1 . GLU 49 49 2169 1 . ASP 50 50 2169 1 . SER 51 51 2169 1 . ARG 52 52 2169 1 . ARG 53 53 2169 1 . THR 54 54 2169 1 . CYS 55 55 2169 1 . GLY 56 56 2169 1 . GLY 57 57 2169 1 . ALA 58 58 2169 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 2169 _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 $(5-55)_BPTI . 9913 . . 'Bos taurus' cow . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . . . . . . . . . 2169 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 2169 _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 $(5-55)_BPTI . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . plasmid . . pLcIICLM . . . 'See Nagai et al., (1988) Nature, 332, 284-286' . . 2169 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 2169 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; no salt was added to the sample, pH 4.6, the pH was adjusted by adding small amounts of NaOH ; _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 '(5-55)Ser BPTI folding intermediate' . . . 1 $(5-55)_BPTI . . . 2 3 mM . . . . 2169 1 2 H2O . . . . . . . 90 . . % . . . . 2169 1 3 D2O . . . . . . . 10 . . % . . . . 2169 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 2169 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; no salt was added to the sample, pH 4.6, the pH was adjusted by adding small amounts of NaOH ; _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 '(5-55)Ser BPTI folding intermediate' . . . 1 $(5-55)_BPTI . . . 2 3 mM . . . . 2169 2 2 D2O . . . . . . . 100 . . % . . . . 2169 2 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 2169 _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 4.6 0.1 pH 2169 1 temperature 276 0.5 K 2169 1 stop_ save_ ############################ # Computer software used # ############################ save_UXNMR _Software.Sf_category software _Software.Sf_framecode UXNMR _Software.Entry_ID 2169 _Software.ID 1 _Software.Name UXNMR _Software.Version 901001 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data acquisition' 2169 1 'data processing' 2169 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 2169 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 2169 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AMX . 500 . . . 2169 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 2169 _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 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2169 1 2 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2169 1 3 ROESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2169 1 4 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2169 1 5 '1D Saturation transfer experiment' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2169 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 2169 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 2169 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 2169 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name ROESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 2169 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 2169 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1D Saturation transfer experiment' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 2169 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct . internal . . . . . . . . 2169 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_CSR_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CSR_1 _Assigned_chem_shift_list.Entry_ID 2169 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; Approximately half of the molecules are unfolded at 276K, and this proportion increases at higher temperatures. The folded and unfolded conformations are in slow exchange ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 2169 1 . . 2 $sample_2 . 2169 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 ARG HA H 1 4.37 0.01 . 1 . . . . . . . . 2169 1 2 . 1 1 1 1 ARG HB2 H 1 1.81 0.01 . 2 . . . . . . . . 2169 1 3 . 1 1 1 1 ARG HB3 H 1 1.91 0.01 . 2 . . . . . . . . 2169 1 4 . 1 1 1 1 ARG HG2 H 1 1.30 0.01 . 9 . . . . . . . . 2169 1 5 . 1 1 1 1 ARG HG3 H 1 1.48 0.01 . 9 . . . . . . . . 2169 1 6 . 1 1 1 1 ARG HD2 H 1 2.91 0.01 . 2 . . . . . . . . 2169 1 7 . 1 1 1 1 ARG HD3 H 1 3.13 0.01 . 2 . . . . . . . . 2169 1 8 . 1 1 2 2 PRO HA H 1 4.31 0.01 . 1 . . . . . . . . 2169 1 9 . 1 1 2 2 PRO HB2 H 1 0.85 0.01 . 2 . . . . . . . . 2169 1 10 . 1 1 2 2 PRO HB3 H 1 2.00 0.01 . 2 . . . . . . . . 2169 1 11 . 1 1 2 2 PRO HG2 H 1 1.59 0.01 . 2 . . . . . . . . 2169 1 12 . 1 1 2 2 PRO HG3 H 1 1.86 0.01 . 2 . . . . . . . . 2169 1 13 . 1 1 2 2 PRO HD2 H 1 3.59 0.01 . 2 . . . . . . . . 2169 1 14 . 1 1 2 2 PRO HD3 H 1 3.72 0.01 . 2 . . . . . . . . 2169 1 15 . 1 1 3 3 ASP H H 1 8.94 0.01 . 1 . . . . . . . . 2169 1 16 . 1 1 3 3 ASP HA H 1 4.29 0.01 . 1 . . . . . . . . 2169 1 17 . 1 1 3 3 ASP HB2 H 1 2.78 0.01 . 1 . . . . . . . . 2169 1 18 . 1 1 3 3 ASP HB3 H 1 2.78 0.01 . 1 . . . . . . . . 2169 1 19 . 1 1 4 4 PHE H H 1 8.10 0.01 . 1 . . . . . . . . 2169 1 20 . 1 1 4 4 PHE HA H 1 4.61 0.01 . 1 . . . . . . . . 2169 1 21 . 1 1 4 4 PHE HB2 H 1 2.94 0.01 . 2 . . . . . . . . 2169 1 22 . 1 1 4 4 PHE HB3 H 1 3.37 0.01 . 2 . . . . . . . . 2169 1 23 . 1 1 4 4 PHE HD1 H 1 7.01 0.01 . 1 . . . . . . . . 2169 1 24 . 1 1 4 4 PHE HD2 H 1 7.01 0.01 . 1 . . . . . . . . 2169 1 25 . 1 1 4 4 PHE HE1 H 1 7.40 0.01 . 1 . . . . . . . . 2169 1 26 . 1 1 4 4 PHE HE2 H 1 7.40 0.01 . 1 . . . . . . . . 2169 1 27 . 1 1 4 4 PHE HZ H 1 7.36 0.01 . 1 . . . . . . . . 2169 1 28 . 1 1 5 5 CYS H H 1 7.57 0.01 . 1 . . . . . . . . 2169 1 29 . 1 1 5 5 CYS HA H 1 4.41 0.01 . 1 . . . . . . . . 2169 1 30 . 1 1 5 5 CYS HB2 H 1 2.84 0.01 . 2 . . . . . . . . 2169 1 31 . 1 1 5 5 CYS HB3 H 1 2.96 0.01 . 9 . . . . . . . . 2169 1 32 . 1 1 6 6 LEU H H 1 7.69 0.01 . 1 . . . . . . . . 2169 1 33 . 1 1 6 6 LEU HA H 1 4.44 0.01 . 1 . . . . . . . . 2169 1 34 . 1 1 6 6 LEU HB2 H 1 1.84 0.01 . 1 . . . . . . . . 2169 1 35 . 1 1 6 6 LEU HB3 H 1 1.84 0.01 . 1 . . . . . . . . 2169 1 36 . 1 1 6 6 LEU HG H 1 1.72 0.01 . 1 . . . . . . . . 2169 1 37 . 1 1 6 6 LEU HD11 H 1 0.85 0.01 . 2 . . . . . . . . 2169 1 38 . 1 1 6 6 LEU HD12 H 1 0.85 0.01 . 2 . . . . . . . . 2169 1 39 . 1 1 6 6 LEU HD13 H 1 0.85 0.01 . 2 . . . . . . . . 2169 1 40 . 1 1 6 6 LEU HD21 H 1 0.96 0.01 . 2 . . . . . . . . 2169 1 41 . 1 1 6 6 LEU HD22 H 1 0.96 0.01 . 2 . . . . . . . . 2169 1 42 . 1 1 6 6 LEU HD23 H 1 0.96 0.01 . 2 . . . . . . . . 2169 1 43 . 1 1 7 7 GLU H H 1 7.59 0.01 . 1 . . . . . . . . 2169 1 44 . 1 1 7 7 GLU HA H 1 4.61 0.01 . 1 . . . . . . . . 2169 1 45 . 1 1 7 7 GLU HB2 H 1 2.27 0.01 . 2 . . . . . . . . 2169 1 46 . 1 1 7 7 GLU HB3 H 1 2.14 0.01 . 2 . . . . . . . . 2169 1 47 . 1 1 7 7 GLU HG2 H 1 2.54 0.01 . 2 . . . . . . . . 2169 1 48 . 1 1 7 7 GLU HG3 H 1 2.62 0.01 . 2 . . . . . . . . 2169 1 49 . 1 1 8 8 PRO HA H 1 4.64 0.01 . 1 . . . . . . . . 2169 1 50 . 1 1 8 8 PRO HB2 H 1 1.84 0.01 . 2 . . . . . . . . 2169 1 51 . 1 1 8 8 PRO HB3 H 1 2.45 0.01 . 2 . . . . . . . . 2169 1 52 . 1 1 8 8 PRO HG2 H 1 2.13 0.01 . 1 . . . . . . . . 2169 1 53 . 1 1 8 8 PRO HG3 H 1 2.13 0.01 . 1 . . . . . . . . 2169 1 54 . 1 1 8 8 PRO HD2 H 1 3.71 0.01 . 2 . . . . . . . . 2169 1 55 . 1 1 8 8 PRO HD3 H 1 4.00 0.01 . 2 . . . . . . . . 2169 1 56 . 1 1 9 9 PRO HA H 1 3.72 0.01 . 1 . . . . . . . . 2169 1 57 . 1 1 9 9 PRO HB2 H 1 0.07 0.01 . 2 . . . . . . . . 2169 1 58 . 1 1 9 9 PRO HB3 H 1 0.15 0.01 . 2 . . . . . . . . 2169 1 59 . 1 1 9 9 PRO HG2 H 1 0.19 0.01 . 2 . . . . . . . . 2169 1 60 . 1 1 9 9 PRO HG3 H 1 1.25 0.01 . 2 . . . . . . . . 2169 1 61 . 1 1 9 9 PRO HD2 H 1 2.88 0.01 . 2 . . . . . . . . 2169 1 62 . 1 1 9 9 PRO HD3 H 1 3.33 0.01 . 2 . . . . . . . . 2169 1 63 . 1 1 10 10 TYR H H 1 7.96 0.01 . 1 . . . . . . . . 2169 1 64 . 1 1 10 10 TYR HA H 1 4.91 0.01 . 1 . . . . . . . . 2169 1 65 . 1 1 10 10 TYR HB2 H 1 2.99 0.01 . 1 . . . . . . . . 2169 1 66 . 1 1 10 10 TYR HB3 H 1 2.99 0.01 . 1 . . . . . . . . 2169 1 67 . 1 1 10 10 TYR HD1 H 1 7.33 0.01 . 1 . . . . . . . . 2169 1 68 . 1 1 10 10 TYR HD2 H 1 7.33 0.01 . 1 . . . . . . . . 2169 1 69 . 1 1 10 10 TYR HE1 H 1 7.05 0.01 . 1 . . . . . . . . 2169 1 70 . 1 1 10 10 TYR HE2 H 1 7.05 0.01 . 1 . . . . . . . . 2169 1 71 . 1 1 11 11 THR H H 1 9.11 0.01 . 1 . . . . . . . . 2169 1 72 . 1 1 11 11 THR HA H 1 4.53 0.01 . 1 . . . . . . . . 2169 1 73 . 1 1 11 11 THR HB H 1 4.08 0.01 . 1 . . . . . . . . 2169 1 74 . 1 1 11 11 THR HG21 H 1 1.38 0.01 . 1 . . . . . . . . 2169 1 75 . 1 1 11 11 THR HG22 H 1 1.38 0.01 . 1 . . . . . . . . 2169 1 76 . 1 1 11 11 THR HG23 H 1 1.38 0.01 . 1 . . . . . . . . 2169 1 77 . 1 1 12 12 GLY H H 1 7.18 0.01 . 1 . . . . . . . . 2169 1 78 . 1 1 12 12 GLY HA2 H 1 3.30 0.01 . 2 . . . . . . . . 2169 1 79 . 1 1 12 12 GLY HA3 H 1 4.02 0.01 . 2 . . . . . . . . 2169 1 80 . 1 1 13 13 PRO HA H 1 4.46 0.01 . 1 . . . . . . . . 2169 1 81 . 1 1 13 13 PRO HB2 H 1 2.03 0.01 . 2 . . . . . . . . 2169 1 82 . 1 1 13 13 PRO HB3 H 1 2.18 0.01 . 2 . . . . . . . . 2169 1 83 . 1 1 13 13 PRO HG2 H 1 1.98 0.01 . 2 . . . . . . . . 2169 1 84 . 1 1 13 13 PRO HD2 H 1 3.57 0.01 . 2 . . . . . . . . 2169 1 85 . 1 1 14 14 SER H H 1 8.50 0.01 . 1 . . . . . . . . 2169 1 86 . 1 1 14 14 SER HA H 1 4.54 0.01 . 1 . . . . . . . . 2169 1 87 . 1 1 14 14 SER HB2 H 1 3.55 0.01 . 2 . . . . . . . . 2169 1 88 . 1 1 14 14 SER HB3 H 1 3.86 0.01 . 2 . . . . . . . . 2169 1 89 . 1 1 15 15 LYS H H 1 8.36 0.01 . 1 . . . . . . . . 2169 1 90 . 1 1 15 15 LYS HA H 1 4.47 0.01 . 1 . . . . . . . . 2169 1 91 . 1 1 15 15 LYS HB2 H 1 1.59 0.01 . 4 . . . . . . . . 2169 1 92 . 1 1 15 15 LYS HB3 H 1 2.08 0.01 . 4 . . . . . . . . 2169 1 93 . 1 1 15 15 LYS HG2 H 1 1.30 0.01 . 2 . . . . . . . . 2169 1 94 . 1 1 15 15 LYS HG3 H 1 1.44 0.01 . 2 . . . . . . . . 2169 1 95 . 1 1 15 15 LYS HD2 H 1 1.57 0.01 . 1 . . . . . . . . 2169 1 96 . 1 1 15 15 LYS HD3 H 1 1.57 0.01 . 1 . . . . . . . . 2169 1 97 . 1 1 15 15 LYS HE2 H 1 2.94 0.01 . 4 . . . . . . . . 2169 1 98 . 1 1 15 15 LYS HE3 H 1 2.94 0.01 . 4 . . . . . . . . 2169 1 99 . 1 1 15 15 LYS HZ1 H 1 7.56 0.01 . 1 . . . . . . . . 2169 1 100 . 1 1 15 15 LYS HZ2 H 1 7.56 0.01 . 1 . . . . . . . . 2169 1 101 . 1 1 15 15 LYS HZ3 H 1 7.56 0.01 . 1 . . . . . . . . 2169 1 102 . 1 1 16 16 ALA H H 1 7.96 0.01 . 1 . . . . . . . . 2169 1 103 . 1 1 16 16 ALA HA H 1 4.27 0.01 . 1 . . . . . . . . 2169 1 104 . 1 1 16 16 ALA HB1 H 1 1.19 0.01 . 1 . . . . . . . . 2169 1 105 . 1 1 16 16 ALA HB2 H 1 1.19 0.01 . 1 . . . . . . . . 2169 1 106 . 1 1 16 16 ALA HB3 H 1 1.19 0.01 . 1 . . . . . . . . 2169 1 107 . 1 1 17 17 ARG H H 1 8.48 0.01 . 1 . . . . . . . . 2169 1 108 . 1 1 17 17 ARG HA H 1 4.34 0.01 . 1 . . . . . . . . 2169 1 109 . 1 1 17 17 ARG HB2 H 1 1.47 0.01 . 4 . . . . . . . . 2169 1 110 . 1 1 17 17 ARG HB3 H 1 1.60 0.01 . 2 . . . . . . . . 2169 1 111 . 1 1 17 17 ARG HG2 H 1 1.30 0.01 . 1 . . . . . . . . 2169 1 112 . 1 1 17 17 ARG HG3 H 1 1.30 0.01 . 1 . . . . . . . . 2169 1 113 . 1 1 17 17 ARG HD2 H 1 3.11 0.01 . 2 . . . . . . . . 2169 1 114 . 1 1 17 17 ARG HD3 H 1 3.17 0.01 . 2 . . . . . . . . 2169 1 115 . 1 1 17 17 ARG HE H 1 7.30 0.01 . 1 . . . . . . . . 2169 1 116 . 1 1 18 18 ILE H H 1 8.13 0.01 . 1 . . . . . . . . 2169 1 117 . 1 1 18 18 ILE HA H 1 4.19 0.01 . 1 . . . . . . . . 2169 1 118 . 1 1 18 18 ILE HB H 1 1.91 0.01 . 1 . . . . . . . . 2169 1 119 . 1 1 18 18 ILE HG12 H 1 0.97 0.01 . 2 . . . . . . . . 2169 1 120 . 1 1 18 18 ILE HG13 H 1 1.36 0.01 . 2 . . . . . . . . 2169 1 121 . 1 1 18 18 ILE HG21 H 1 0.97 0.01 . 1 . . . . . . . . 2169 1 122 . 1 1 18 18 ILE HG22 H 1 0.97 0.01 . 1 . . . . . . . . 2169 1 123 . 1 1 18 18 ILE HG23 H 1 0.97 0.01 . 1 . . . . . . . . 2169 1 124 . 1 1 18 18 ILE HD11 H 1 0.68 0.01 . 1 . . . . . . . . 2169 1 125 . 1 1 18 18 ILE HD12 H 1 0.68 0.01 . 1 . . . . . . . . 2169 1 126 . 1 1 18 18 ILE HD13 H 1 0.68 0.01 . 1 . . . . . . . . 2169 1 127 . 1 1 19 19 ILE H H 1 8.90 0.01 . 1 . . . . . . . . 2169 1 128 . 1 1 19 19 ILE HA H 1 4.29 0.01 . 1 . . . . . . . . 2169 1 129 . 1 1 19 19 ILE HB H 1 1.95 0.01 . 1 . . . . . . . . 2169 1 130 . 1 1 19 19 ILE HG12 H 1 1.40 0.01 . 2 . . . . . . . . 2169 1 131 . 1 1 19 19 ILE HG13 H 1 1.48 0.01 . 2 . . . . . . . . 2169 1 132 . 1 1 19 19 ILE HG21 H 1 0.73 0.01 . 1 . . . . . . . . 2169 1 133 . 1 1 19 19 ILE HG22 H 1 0.73 0.01 . 1 . . . . . . . . 2169 1 134 . 1 1 19 19 ILE HG23 H 1 0.73 0.01 . 1 . . . . . . . . 2169 1 135 . 1 1 19 19 ILE HD11 H 1 0.69 0.01 . 1 . . . . . . . . 2169 1 136 . 1 1 19 19 ILE HD12 H 1 0.69 0.01 . 1 . . . . . . . . 2169 1 137 . 1 1 19 19 ILE HD13 H 1 0.69 0.01 . 1 . . . . . . . . 2169 1 138 . 1 1 20 20 ARG H H 1 8.48 0.01 . 1 . . . . . . . . 2169 1 139 . 1 1 20 20 ARG HA H 1 4.73 0.01 . 1 . . . . . . . . 2169 1 140 . 1 1 20 20 ARG HB2 H 1 0.78 0.01 . 2 . . . . . . . . 2169 1 141 . 1 1 20 20 ARG HB3 H 1 1.85 0.01 . 9 . . . . . . . . 2169 1 142 . 1 1 20 20 ARG HG2 H 1 1.33 0.01 . 1 . . . . . . . . 2169 1 143 . 1 1 20 20 ARG HG3 H 1 1.33 0.01 . 1 . . . . . . . . 2169 1 144 . 1 1 20 20 ARG HD2 H 1 3.07 0.01 . 2 . . . . . . . . 2169 1 145 . 1 1 20 20 ARG HD3 H 1 3.45 0.01 . 2 . . . . . . . . 2169 1 146 . 1 1 20 20 ARG HE H 1 7.56 0.01 . 1 . . . . . . . . 2169 1 147 . 1 1 20 20 ARG HH11 H 1 6.71 0.01 . 9 . . . . . . . . 2169 1 148 . 1 1 20 20 ARG HH12 H 1 6.71 0.01 . 9 . . . . . . . . 2169 1 149 . 1 1 21 21 TYR H H 1 9.27 0.01 . 1 . . . . . . . . 2169 1 150 . 1 1 21 21 TYR HA H 1 5.66 0.01 . 1 . . . . . . . . 2169 1 151 . 1 1 21 21 TYR HB2 H 1 2.66 0.01 . 1 . . . . . . . . 2169 1 152 . 1 1 21 21 TYR HB3 H 1 2.66 0.01 . 1 . . . . . . . . 2169 1 153 . 1 1 21 21 TYR HD1 H 1 6.74 0.01 . 1 . . . . . . . . 2169 1 154 . 1 1 21 21 TYR HD2 H 1 6.74 0.01 . 1 . . . . . . . . 2169 1 155 . 1 1 21 21 TYR HE1 H 1 6.76 0.01 . 1 . . . . . . . . 2169 1 156 . 1 1 21 21 TYR HE2 H 1 6.76 0.01 . 1 . . . . . . . . 2169 1 157 . 1 1 22 22 PHE H H 1 9.88 0.01 . 1 . . . . . . . . 2169 1 158 . 1 1 22 22 PHE HA H 1 5.29 0.01 . 1 . . . . . . . . 2169 1 159 . 1 1 22 22 PHE HB2 H 1 2.81 0.01 . 2 . . . . . . . . 2169 1 160 . 1 1 22 22 PHE HB3 H 1 2.93 0.01 . 2 . . . . . . . . 2169 1 161 . 1 1 22 22 PHE HD1 H 1 7.15 0.01 . 1 . . . . . . . . 2169 1 162 . 1 1 22 22 PHE HD2 H 1 7.15 0.01 . 1 . . . . . . . . 2169 1 163 . 1 1 22 22 PHE HE1 H 1 7.23 0.01 . 1 . . . . . . . . 2169 1 164 . 1 1 22 22 PHE HE2 H 1 7.23 0.01 . 1 . . . . . . . . 2169 1 165 . 1 1 22 22 PHE HZ H 1 7.32 0.01 . 1 . . . . . . . . 2169 1 166 . 1 1 23 23 TYR H H 1 10.37 0.01 . 1 . . . . . . . . 2169 1 167 . 1 1 23 23 TYR HA H 1 4.30 0.01 . 1 . . . . . . . . 2169 1 168 . 1 1 23 23 TYR HB2 H 1 2.68 0.01 . 2 . . . . . . . . 2169 1 169 . 1 1 23 23 TYR HB3 H 1 3.27 0.01 . 2 . . . . . . . . 2169 1 170 . 1 1 23 23 TYR HD1 H 1 6.60 0.01 . 3 . . . . . . . . 2169 1 171 . 1 1 23 23 TYR HD2 H 1 7.30 0.01 . 3 . . . . . . . . 2169 1 172 . 1 1 23 23 TYR HE1 H 1 6.35 0.01 . 1 . . . . . . . . 2169 1 173 . 1 1 23 23 TYR HE2 H 1 6.35 0.01 . 1 . . . . . . . . 2169 1 174 . 1 1 24 24 ASN H H 1 7.98 0.01 . 1 . . . . . . . . 2169 1 175 . 1 1 24 24 ASN HA H 1 4.56 0.01 . 1 . . . . . . . . 2169 1 176 . 1 1 24 24 ASN HB2 H 1 2.18 0.01 . 2 . . . . . . . . 2169 1 177 . 1 1 24 24 ASN HB3 H 1 2.93 0.01 . 2 . . . . . . . . 2169 1 178 . 1 1 24 24 ASN HD21 H 1 8.07 0.01 . 9 . . . . . . . . 2169 1 179 . 1 1 24 24 ASN HD22 H 1 7.22 0.01 . 9 . . . . . . . . 2169 1 180 . 1 1 25 25 ALA H H 1 8.83 0.01 . 1 . . . . . . . . 2169 1 181 . 1 1 25 25 ALA HA H 1 3.83 0.01 . 1 . . . . . . . . 2169 1 182 . 1 1 25 25 ALA HB1 H 1 1.57 0.01 . 1 . . . . . . . . 2169 1 183 . 1 1 25 25 ALA HB2 H 1 1.57 0.01 . 1 . . . . . . . . 2169 1 184 . 1 1 25 25 ALA HB3 H 1 1.57 0.01 . 1 . . . . . . . . 2169 1 185 . 1 1 26 26 LYS H H 1 8.13 0.01 . 1 . . . . . . . . 2169 1 186 . 1 1 26 26 LYS HA H 1 4.06 0.01 . 1 . . . . . . . . 2169 1 187 . 1 1 26 26 LYS HB2 H 1 1.91 0.01 . 1 . . . . . . . . 2169 1 188 . 1 1 26 26 LYS HB3 H 1 1.91 0.01 . 1 . . . . . . . . 2169 1 189 . 1 1 26 26 LYS HG2 H 1 1.46 0.01 . 2 . . . . . . . . 2169 1 190 . 1 1 26 26 LYS HG3 H 1 1.53 0.01 . 2 . . . . . . . . 2169 1 191 . 1 1 26 26 LYS HD2 H 1 1.74 0.01 . 1 . . . . . . . . 2169 1 192 . 1 1 26 26 LYS HD3 H 1 1.74 0.01 . 1 . . . . . . . . 2169 1 193 . 1 1 26 26 LYS HE2 H 1 3.04 0.01 . 1 . . . . . . . . 2169 1 194 . 1 1 26 26 LYS HE3 H 1 3.04 0.01 . 1 . . . . . . . . 2169 1 195 . 1 1 26 26 LYS HZ1 H 1 7.65 0.01 . 1 . . . . . . . . 2169 1 196 . 1 1 26 26 LYS HZ2 H 1 7.65 0.01 . 1 . . . . . . . . 2169 1 197 . 1 1 26 26 LYS HZ3 H 1 7.65 0.01 . 1 . . . . . . . . 2169 1 198 . 1 1 27 27 ALA H H 1 6.91 0.01 . 1 . . . . . . . . 2169 1 199 . 1 1 27 27 ALA HA H 1 4.29 0.01 . 1 . . . . . . . . 2169 1 200 . 1 1 27 27 ALA HB1 H 1 1.81 0.01 . 1 . . . . . . . . 2169 1 201 . 1 1 27 27 ALA HB2 H 1 1.81 0.01 . 1 . . . . . . . . 2169 1 202 . 1 1 27 27 ALA HB3 H 1 1.81 0.01 . 1 . . . . . . . . 2169 1 203 . 1 1 28 28 GLY H H 1 8.24 0.01 . 1 . . . . . . . . 2169 1 204 . 1 1 28 28 GLY HA2 H 1 3.77 0.01 . 2 . . . . . . . . 2169 1 205 . 1 1 28 28 GLY HA3 H 1 3.91 0.01 . 2 . . . . . . . . 2169 1 206 . 1 1 29 29 LEU H H 1 6.92 0.01 . 1 . . . . . . . . 2169 1 207 . 1 1 29 29 LEU HA H 1 4.90 0.01 . 1 . . . . . . . . 2169 1 208 . 1 1 29 29 LEU HB2 H 1 1.37 0.01 . 2 . . . . . . . . 2169 1 209 . 1 1 29 29 LEU HB3 H 1 1.66 0.01 . 2 . . . . . . . . 2169 1 210 . 1 1 29 29 LEU HG H 1 1.43 0.01 . 1 . . . . . . . . 2169 1 211 . 1 1 29 29 LEU HD11 H 1 0.78 0.01 . 2 . . . . . . . . 2169 1 212 . 1 1 29 29 LEU HD12 H 1 0.78 0.01 . 2 . . . . . . . . 2169 1 213 . 1 1 29 29 LEU HD13 H 1 0.78 0.01 . 2 . . . . . . . . 2169 1 214 . 1 1 29 29 LEU HD21 H 1 0.88 0.01 . 2 . . . . . . . . 2169 1 215 . 1 1 29 29 LEU HD22 H 1 0.88 0.01 . 2 . . . . . . . . 2169 1 216 . 1 1 29 29 LEU HD23 H 1 0.88 0.01 . 2 . . . . . . . . 2169 1 217 . 1 1 30 30 SER H H 1 8.51 0.01 . 1 . . . . . . . . 2169 1 218 . 1 1 30 30 SER HA H 1 5.30 0.01 . 1 . . . . . . . . 2169 1 219 . 1 1 30 30 SER HB2 H 1 3.61 0.01 . 2 . . . . . . . . 2169 1 220 . 1 1 30 30 SER HB3 H 1 3.87 0.01 . 2 . . . . . . . . 2169 1 221 . 1 1 31 31 GLN H H 1 8.88 0.01 . 1 . . . . . . . . 2169 1 222 . 1 1 31 31 GLN HA H 1 4.88 0.01 . 1 . . . . . . . . 2169 1 223 . 1 1 31 31 GLN HB2 H 1 2.14 0.01 . 2 . . . . . . . . 2169 1 224 . 1 1 31 31 GLN HB3 H 1 1.73 0.01 . 2 . . . . . . . . 2169 1 225 . 1 1 31 31 GLN HG2 H 1 1.89 0.01 . 2 . . . . . . . . 2169 1 226 . 1 1 31 31 GLN HG3 H 1 2.26 0.01 . 2 . . . . . . . . 2169 1 227 . 1 1 31 31 GLN HE21 H 1 7.61 0.01 . 9 . . . . . . . . 2169 1 228 . 1 1 31 31 GLN HE22 H 1 7.16 0.01 . 9 . . . . . . . . 2169 1 229 . 1 1 32 32 THR H H 1 8.11 0.01 . 1 . . . . . . . . 2169 1 230 . 1 1 32 32 THR HA H 1 5.32 0.01 . 1 . . . . . . . . 2169 1 231 . 1 1 32 32 THR HB H 1 4.04 0.01 . 1 . . . . . . . . 2169 1 232 . 1 1 32 32 THR HG21 H 1 0.58 0.01 . 1 . . . . . . . . 2169 1 233 . 1 1 32 32 THR HG22 H 1 0.58 0.01 . 1 . . . . . . . . 2169 1 234 . 1 1 32 32 THR HG23 H 1 0.58 0.01 . 1 . . . . . . . . 2169 1 235 . 1 1 33 33 PHE H H 1 9.43 0.01 . 1 . . . . . . . . 2169 1 236 . 1 1 33 33 PHE HA H 1 4.86 0.01 . 1 . . . . . . . . 2169 1 237 . 1 1 33 33 PHE HB2 H 1 3.07 0.01 . 2 . . . . . . . . 2169 1 238 . 1 1 33 33 PHE HB3 H 1 2.93 0.01 . 2 . . . . . . . . 2169 1 239 . 1 1 33 33 PHE HD1 H 1 7.07 0.01 . 1 . . . . . . . . 2169 1 240 . 1 1 33 33 PHE HD2 H 1 7.07 0.01 . 1 . . . . . . . . 2169 1 241 . 1 1 33 33 PHE HE1 H 1 7.15 0.01 . 1 . . . . . . . . 2169 1 242 . 1 1 33 33 PHE HE2 H 1 7.15 0.01 . 1 . . . . . . . . 2169 1 243 . 1 1 33 33 PHE HZ H 1 7.00 0.01 . 1 . . . . . . . . 2169 1 244 . 1 1 34 34 VAL H H 1 8.54 0.01 . 1 . . . . . . . . 2169 1 245 . 1 1 34 34 VAL HA H 1 3.90 0.01 . 1 . . . . . . . . 2169 1 246 . 1 1 34 34 VAL HB H 1 1.95 0.01 . 1 . . . . . . . . 2169 1 247 . 1 1 34 34 VAL HG11 H 1 0.70 0.01 . 2 . . . . . . . . 2169 1 248 . 1 1 34 34 VAL HG12 H 1 0.70 0.01 . 2 . . . . . . . . 2169 1 249 . 1 1 34 34 VAL HG13 H 1 0.70 0.01 . 2 . . . . . . . . 2169 1 250 . 1 1 34 34 VAL HG21 H 1 0.81 0.01 . 2 . . . . . . . . 2169 1 251 . 1 1 34 34 VAL HG22 H 1 0.81 0.01 . 2 . . . . . . . . 2169 1 252 . 1 1 34 34 VAL HG23 H 1 0.81 0.01 . 2 . . . . . . . . 2169 1 253 . 1 1 35 35 TYR H H 1 9.46 0.01 . 1 . . . . . . . . 2169 1 254 . 1 1 35 35 TYR HA H 1 4.87 0.01 . 1 . . . . . . . . 2169 1 255 . 1 1 35 35 TYR HB2 H 1 2.50 0.01 . 2 . . . . . . . . 2169 1 256 . 1 1 35 35 TYR HB3 H 1 2.68 0.01 . 2 . . . . . . . . 2169 1 257 . 1 1 35 35 TYR HD1 H 1 7.40 0.01 . 3 . . . . . . . . 2169 1 258 . 1 1 35 35 TYR HD2 H 1 7.90 0.01 . 3 . . . . . . . . 2169 1 259 . 1 1 35 35 TYR HE1 H 1 6.86 0.01 . 1 . . . . . . . . 2169 1 260 . 1 1 35 35 TYR HE2 H 1 6.86 0.01 . 1 . . . . . . . . 2169 1 261 . 1 1 35 35 TYR HH H 1 9.91 0.01 . 1 . . . . . . . . 2169 1 262 . 1 1 36 36 GLY H H 1 8.64 0.01 . 1 . . . . . . . . 2169 1 263 . 1 1 36 36 GLY HA2 H 1 3.25 0.01 . 2 . . . . . . . . 2169 1 264 . 1 1 36 36 GLY HA3 H 1 4.33 0.01 . 2 . . . . . . . . 2169 1 265 . 1 1 37 37 GLY HA2 H 1 2.94 0.01 . 2 . . . . . . . . 2169 1 266 . 1 1 37 37 GLY HA3 H 1 4.18 0.01 . 2 . . . . . . . . 2169 1 267 . 1 1 38 38 SER H H 1 7.89 0.01 . 1 . . . . . . . . 2169 1 268 . 1 1 38 38 SER HA H 1 4.78 0.01 . 1 . . . . . . . . 2169 1 269 . 1 1 38 38 SER HB2 H 1 3.75 0.01 . 2 . . . . . . . . 2169 1 270 . 1 1 38 38 SER HB3 H 1 3.84 0.01 . 2 . . . . . . . . 2169 1 271 . 1 1 39 39 ARG H H 1 9.12 0.01 . 1 . . . . . . . . 2169 1 272 . 1 1 39 39 ARG HA H 1 4.03 0.01 . 1 . . . . . . . . 2169 1 273 . 1 1 39 39 ARG HB2 H 1 2.26 0.01 . 2 . . . . . . . . 2169 1 274 . 1 1 39 39 ARG HB3 H 1 2.38 0.01 . 2 . . . . . . . . 2169 1 275 . 1 1 39 39 ARG HG2 H 1 1.69 0.01 . 1 . . . . . . . . 2169 1 276 . 1 1 39 39 ARG HG3 H 1 1.69 0.01 . 1 . . . . . . . . 2169 1 277 . 1 1 39 39 ARG HD2 H 1 3.22 0.01 . 2 . . . . . . . . 2169 1 278 . 1 1 39 39 ARG HD3 H 1 3.27 0.01 . 2 . . . . . . . . 2169 1 279 . 1 1 39 39 ARG HE H 1 7.35 0.01 . 1 . . . . . . . . 2169 1 280 . 1 1 40 40 ALA H H 1 7.61 0.01 . 1 . . . . . . . . 2169 1 281 . 1 1 40 40 ALA HA H 1 4.21 0.01 . 1 . . . . . . . . 2169 1 282 . 1 1 40 40 ALA HB1 H 1 1.21 0.01 . 1 . . . . . . . . 2169 1 283 . 1 1 40 40 ALA HB2 H 1 1.21 0.01 . 1 . . . . . . . . 2169 1 284 . 1 1 40 40 ALA HB3 H 1 1.21 0.01 . 1 . . . . . . . . 2169 1 285 . 1 1 41 41 LYS H H 1 8.51 0.01 . 1 . . . . . . . . 2169 1 286 . 1 1 41 41 LYS HA H 1 4.42 0.01 . 1 . . . . . . . . 2169 1 287 . 1 1 41 41 LYS HB2 H 1 1.63 0.01 . 2 . . . . . . . . 2169 1 288 . 1 1 41 41 LYS HB3 H 1 2.25 0.01 . 2 . . . . . . . . 2169 1 289 . 1 1 41 41 LYS HE2 H 1 2.06 0.01 . 9 . . . . . . . . 2169 1 290 . 1 1 41 41 LYS HE3 H 1 2.06 0.01 . 9 . . . . . . . . 2169 1 291 . 1 1 41 41 LYS HZ1 H 1 7.29 0.01 . 9 . . . . . . . . 2169 1 292 . 1 1 41 41 LYS HZ2 H 1 7.29 0.01 . 9 . . . . . . . . 2169 1 293 . 1 1 41 41 LYS HZ3 H 1 7.29 0.01 . 9 . . . . . . . . 2169 1 294 . 1 1 42 42 ARG H H 1 8.56 0.01 . 1 . . . . . . . . 2169 1 295 . 1 1 42 42 ARG HA H 1 3.63 0.01 . 1 . . . . . . . . 2169 1 296 . 1 1 42 42 ARG HB2 H 1 0.23 0.01 . 4 . . . . . . . . 2169 1 297 . 1 1 42 42 ARG HB3 H 1 0.91 0.01 . 2 . . . . . . . . 2169 1 298 . 1 1 42 42 ARG HG2 H 1 1.24 0.01 . 2 . . . . . . . . 2169 1 299 . 1 1 42 42 ARG HG3 H 1 1.49 0.01 . 4 . . . . . . . . 2169 1 300 . 1 1 42 42 ARG HD2 H 1 2.66 0.01 . 2 . . . . . . . . 2169 1 301 . 1 1 42 42 ARG HD3 H 1 2.90 0.01 . 2 . . . . . . . . 2169 1 302 . 1 1 42 42 ARG HE H 1 7.32 0.01 . 1 . . . . . . . . 2169 1 303 . 1 1 43 43 ASN H H 1 7.18 0.01 . 1 . . . . . . . . 2169 1 304 . 1 1 43 43 ASN HA H 1 5.08 0.01 . 1 . . . . . . . . 2169 1 305 . 1 1 43 43 ASN HB2 H 1 3.20 0.01 . 2 . . . . . . . . 2169 1 306 . 1 1 43 43 ASN HB3 H 1 3.37 0.01 . 2 . . . . . . . . 2169 1 307 . 1 1 43 43 ASN HD21 H 1 8.05 0.01 . 9 . . . . . . . . 2169 1 308 . 1 1 43 43 ASN HD22 H 1 7.85 0.01 . 9 . . . . . . . . 2169 1 309 . 1 1 44 44 ASN H H 1 6.69 0.01 . 1 . . . . . . . . 2169 1 310 . 1 1 44 44 ASN HA H 1 4.93 0.01 . 1 . . . . . . . . 2169 1 311 . 1 1 44 44 ASN HB2 H 1 2.53 0.01 . 2 . . . . . . . . 2169 1 312 . 1 1 44 44 ASN HB3 H 1 2.80 0.01 . 2 . . . . . . . . 2169 1 313 . 1 1 44 44 ASN HD21 H 1 7.99 0.01 . 9 . . . . . . . . 2169 1 314 . 1 1 44 44 ASN HD22 H 1 3.45 0.01 . 9 . . . . . . . . 2169 1 315 . 1 1 45 45 PHE H H 1 10.21 0.01 . 1 . . . . . . . . 2169 1 316 . 1 1 45 45 PHE HA H 1 5.17 0.01 . 1 . . . . . . . . 2169 1 317 . 1 1 45 45 PHE HB2 H 1 3.46 0.01 . 2 . . . . . . . . 2169 1 318 . 1 1 45 45 PHE HB3 H 1 2.85 0.01 . 2 . . . . . . . . 2169 1 319 . 1 1 45 45 PHE HD1 H 1 7.45 0.01 . 1 . . . . . . . . 2169 1 320 . 1 1 45 45 PHE HD2 H 1 7.45 0.01 . 1 . . . . . . . . 2169 1 321 . 1 1 45 45 PHE HE1 H 1 8.00 0.01 . 3 . . . . . . . . 2169 1 322 . 1 1 45 45 PHE HE2 H 1 7.80 0.01 . 3 . . . . . . . . 2169 1 323 . 1 1 45 45 PHE HZ H 1 7.60 0.01 . 1 . . . . . . . . 2169 1 324 . 1 1 46 46 LYS H H 1 10.11 0.01 . 1 . . . . . . . . 2169 1 325 . 1 1 46 46 LYS HA H 1 4.40 0.01 . 1 . . . . . . . . 2169 1 326 . 1 1 46 46 LYS HB2 H 1 2.00 0.01 . 2 . . . . . . . . 2169 1 327 . 1 1 46 46 LYS HB3 H 1 2.10 0.01 . 2 . . . . . . . . 2169 1 328 . 1 1 46 46 LYS HG2 H 1 1.52 0.01 . 4 . . . . . . . . 2169 1 329 . 1 1 46 46 LYS HG3 H 1 1.62 0.01 . 4 . . . . . . . . 2169 1 330 . 1 1 46 46 LYS HD2 H 1 1.79 0.01 . 4 . . . . . . . . 2169 1 331 . 1 1 46 46 LYS HD3 H 1 1.79 0.01 . 4 . . . . . . . . 2169 1 332 . 1 1 46 46 LYS HE2 H 1 3.05 0.01 . 4 . . . . . . . . 2169 1 333 . 1 1 46 46 LYS HE3 H 1 3.05 0.01 . 1 . . . . . . . . 2169 1 334 . 1 1 46 46 LYS HZ1 H 1 7.70 0.01 . 1 . . . . . . . . 2169 1 335 . 1 1 46 46 LYS HZ2 H 1 7.70 0.01 . 1 . . . . . . . . 2169 1 336 . 1 1 46 46 LYS HZ3 H 1 7.70 0.01 . 1 . . . . . . . . 2169 1 337 . 1 1 47 47 SER H H 1 7.54 0.01 . 1 . . . . . . . . 2169 1 338 . 1 1 47 47 SER HA H 1 4.39 0.01 . 1 . . . . . . . . 2169 1 339 . 1 1 47 47 SER HB2 H 1 3.81 0.01 . 2 . . . . . . . . 2169 1 340 . 1 1 47 47 SER HB3 H 1 4.04 0.01 . 2 . . . . . . . . 2169 1 341 . 1 1 48 48 ALA H H 1 8.06 0.01 . 1 . . . . . . . . 2169 1 342 . 1 1 48 48 ALA HA H 1 3.38 0.01 . 1 . . . . . . . . 2169 1 343 . 1 1 48 48 ALA HB1 H 1 1.08 0.01 . 1 . . . . . . . . 2169 1 344 . 1 1 48 48 ALA HB2 H 1 1.08 0.01 . 1 . . . . . . . . 2169 1 345 . 1 1 48 48 ALA HB3 H 1 1.08 0.01 . 1 . . . . . . . . 2169 1 346 . 1 1 49 49 GLU H H 1 8.49 0.01 . 1 . . . . . . . . 2169 1 347 . 1 1 49 49 GLU HA H 1 3.88 0.01 . 1 . . . . . . . . 2169 1 348 . 1 1 49 49 GLU HB2 H 1 2.00 0.01 . 2 . . . . . . . . 2169 1 349 . 1 1 49 49 GLU HB3 H 1 1.80 0.01 . 2 . . . . . . . . 2169 1 350 . 1 1 49 49 GLU HG2 H 1 2.35 0.01 . 2 . . . . . . . . 2169 1 351 . 1 1 49 49 GLU HG3 H 1 2.20 0.01 . 2 . . . . . . . . 2169 1 352 . 1 1 50 50 ASP H H 1 7.86 0.01 . 1 . . . . . . . . 2169 1 353 . 1 1 50 50 ASP HA H 1 4.29 0.01 . 1 . . . . . . . . 2169 1 354 . 1 1 50 50 ASP HB2 H 1 2.78 0.01 . 2 . . . . . . . . 2169 1 355 . 1 1 50 50 ASP HB3 H 1 2.91 0.01 . 2 . . . . . . . . 2169 1 356 . 1 1 51 51 SER H H 1 6.89 0.01 . 1 . . . . . . . . 2169 1 357 . 1 1 51 51 SER HA H 1 1.91 0.01 . 1 . . . . . . . . 2169 1 358 . 1 1 51 51 SER HB2 H 1 3.27 0.01 . 2 . . . . . . . . 2169 1 359 . 1 1 51 51 SER HB3 H 1 3.83 0.01 . 2 . . . . . . . . 2169 1 360 . 1 1 52 52 ARG H H 1 8.25 0.01 . 1 . . . . . . . . 2169 1 361 . 1 1 52 52 ARG HA H 1 4.30 0.01 . 1 . . . . . . . . 2169 1 362 . 1 1 52 52 ARG HB2 H 1 1.81 0.01 . 2 . . . . . . . . 2169 1 363 . 1 1 52 52 ARG HB3 H 1 1.91 0.01 . 2 . . . . . . . . 2169 1 364 . 1 1 52 52 ARG HG2 H 1 1.58 0.01 . 1 . . . . . . . . 2169 1 365 . 1 1 52 52 ARG HG3 H 1 1.58 0.01 . 1 . . . . . . . . 2169 1 366 . 1 1 52 52 ARG HD2 H 1 3.11 0.01 . 2 . . . . . . . . 2169 1 367 . 1 1 52 52 ARG HD3 H 1 3.22 0.01 . 2 . . . . . . . . 2169 1 368 . 1 1 52 52 ARG HE H 1 7.38 0.01 . 1 . . . . . . . . 2169 1 369 . 1 1 52 52 ARG HH11 H 1 6.70 0.01 . 9 . . . . . . . . 2169 1 370 . 1 1 52 52 ARG HH12 H 1 6.70 0.01 . 9 . . . . . . . . 2169 1 371 . 1 1 53 53 ARG H H 1 8.32 0.01 . 1 . . . . . . . . 2169 1 372 . 1 1 53 53 ARG HA H 1 3.88 0.01 . 1 . . . . . . . . 2169 1 373 . 1 1 53 53 ARG HB2 H 1 1.83 0.01 . 2 . . . . . . . . 2169 1 374 . 1 1 53 53 ARG HB3 H 1 1.91 0.01 . 2 . . . . . . . . 2169 1 375 . 1 1 53 53 ARG HG2 H 1 1.58 0.01 . 2 . . . . . . . . 2169 1 376 . 1 1 53 53 ARG HG3 H 1 1.71 0.01 . 2 . . . . . . . . 2169 1 377 . 1 1 53 53 ARG HD2 H 1 3.22 0.01 . 1 . . . . . . . . 2169 1 378 . 1 1 53 53 ARG HD3 H 1 3.22 0.01 . 1 . . . . . . . . 2169 1 379 . 1 1 53 53 ARG HE H 1 7.28 0.01 . 1 . . . . . . . . 2169 1 380 . 1 1 54 54 THR H H 1 7.41 0.01 . 1 . . . . . . . . 2169 1 381 . 1 1 54 54 THR HA H 1 4.06 0.01 . 1 . . . . . . . . 2169 1 382 . 1 1 54 54 THR HB H 1 3.99 0.01 . 1 . . . . . . . . 2169 1 383 . 1 1 54 54 THR HG1 H 1 3.16 0.01 . 9 . . . . . . . . 2169 1 384 . 1 1 54 54 THR HG21 H 1 1.62 0.01 . 1 . . . . . . . . 2169 1 385 . 1 1 54 54 THR HG22 H 1 1.62 0.01 . 1 . . . . . . . . 2169 1 386 . 1 1 54 54 THR HG23 H 1 1.62 0.01 . 1 . . . . . . . . 2169 1 387 . 1 1 55 55 CYS H H 1 8.59 0.01 . 1 . . . . . . . . 2169 1 388 . 1 1 55 55 CYS HA H 1 4.56 0.01 . 1 . . . . . . . . 2169 1 389 . 1 1 55 55 CYS HB2 H 1 2.22 0.01 . 2 . . . . . . . . 2169 1 390 . 1 1 55 55 CYS HB3 H 1 2.05 0.01 . 2 . . . . . . . . 2169 1 391 . 1 1 56 56 GLY H H 1 7.94 0.01 . 1 . . . . . . . . 2169 1 392 . 1 1 56 56 GLY HA2 H 1 3.71 0.01 . 2 . . . . . . . . 2169 1 393 . 1 1 56 56 GLY HA3 H 1 3.82 0.01 . 2 . . . . . . . . 2169 1 394 . 1 1 57 57 GLY H H 1 8.29 0.01 . 1 . . . . . . . . 2169 1 395 . 1 1 57 57 GLY HA2 H 1 3.93 0.01 . 2 . . . . . . . . 2169 1 396 . 1 1 57 57 GLY HA3 H 1 3.98 0.01 . 2 . . . . . . . . 2169 1 397 . 1 1 58 58 ALA H H 1 8.06 0.01 . 1 . . . . . . . . 2169 1 398 . 1 1 58 58 ALA HA H 1 4.19 0.01 . 1 . . . . . . . . 2169 1 399 . 1 1 58 58 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . 2169 1 400 . 1 1 58 58 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . 2169 1 401 . 1 1 58 58 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . 2169 1 stop_ save_