data_5810 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5810 _Entry.Title ; 1H, 15N and 13C resonance assignment of staphostatin A, a specific Staphylococcus aureus cysteine proteinase inhibitor ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2003-05-24 _Entry.Accession_date 2003-05-27 _Entry.Last_release_date 2003-12-18 _Entry.Original_release_date 2003-12-18 _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 Grzegorz Dubin . . . 5810 2 Grzegorz Popowicz . . . 5810 3 Marcin Krajewski . . . 5810 4 Jan Potempa . . . 5810 5 Adam Dubin . . . 5810 6 Tad Holak . A. . 5810 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5810 coupling_constants 1 5810 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 427 5810 '13C chemical shifts' 140 5810 '15N chemical shifts' 94 5810 'coupling constants' 93 5810 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 . . 2003-12-18 2003-05-24 original author . 5810 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5810 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14621990 _Citation.Full_citation . _Citation.Title ; A Novel Class of Cysteine Protease Inhibitors: Solution Structure of Staphostatin A from Staphylococcus aureus ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 46 _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 13449 _Citation.Page_last 13456 _Citation.Year 2003 _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 Grzegorz Dubin . . . 5810 1 2 Marcin Krajewski . . . 5810 1 3 Grzegorz Popowicz . . . 5810 1 4 J. Stec-Niemczyk . . . 5810 1 5 M. Bochtler . . . 5810 1 6 Jan Potempa . . . 5810 1 7 Adam Dubin . . . 5810 1 8 Tad Holak . A. . 5810 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID cystatin 5810 1 'cysteine proteinase inhibitor' 5810 1 'protease inhibitor' 5810 1 'Staphopain A' 5810 1 'Staphostatin A' 5810 1 'Staphylococcus aureus' 5810 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5810 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12207024 _Citation.Full_citation ; Massimi I, Park E, Rice K, Muller-Esterl W, Sauder D, McGavin MJ. J Biol Chem. 41770-41777 (2002). ; _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 5810 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Rzychon, M., Sabat, A., Kosowska, K., Potampa, J. and Dubin, A. Mol. Microbiol. in press.(2003). ; _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 5810 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Rice, K., Peralta, R., Bast, D., Azavedo, J. and McGavin, M.J. Infect. Immun., 69, (2001) ; _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 5810 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9791183 _Citation.Full_citation ; Coulter, S.N., Schwan, W.R., Ng, E.Y., Langhorne, M.H., Ritchie, H.D., Westbrock-Wadman, S., Hufnagle, W.O., Folger, K.R., Bayer, A.S. Stover, C.K. Mol. Microbiol., 30, (1998) ; _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_JBNMR_citation _Citation.Sf_category citations _Citation.Sf_framecode JBNMR_citation _Citation.Entry_ID 5810 _Citation.ID 6 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: 1H, 15N and 13C NMR Resonance Assignments of Staphostatin A, a Specific Staphylococcus aureus Cysteine Proteinase Inhibitor ; _Citation.Status . _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 28 _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 295 _Citation.Page_last 296 _Citation.Year 2004 _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 Grzegorz Dubin . . . 5810 6 2 Grzegorz Popowicz . . . 5810 6 3 Marcin Krajewski . . . 5810 6 4 Jan Potempa . . . 5810 6 5 Adam Dubin . . . 5810 6 6 Tad Holak . A. . 5810 6 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID cystatin 5810 6 'cysteine proteinase inhibitor' 5810 6 'protease inhibitor' 5810 6 'Staphopain A' 5810 6 'Staphostatin A' 5810 6 'Staphylococcus aureus' 5810 6 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_staphostatin_A _Assembly.Sf_category assembly _Assembly.Sf_framecode staphostatin_A _Assembly.Entry_ID 5810 _Assembly.ID 1 _Assembly.Name 'cysteine proteinase inhibitor' _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 5810 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 'staphostatin A' 1 $ScpB . . . native . . . . . 5810 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 . . . . . 16 16 SG . . . . . 55 55 SG . . . . . . . . . . 5810 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cysteine proteinase inhibitor' system 5810 1 'staphostatin A' abbreviation 5810 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; cysteine proteinase inhibitor inhibits Staphylococcus aureus staphopain A Staphylococcus epidermidis cysteine protease ; 5810 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ScpB _Entity.Sf_category entity _Entity.Sf_framecode ScpB _Entity.Entry_ID 5810 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Staphostatin A' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSMEQFELFSIDKFKCNSEA KYYLNIIEGEWHPQDLNDSP LKFILSTSDDSDYICKYINT EHKQLTLYNKNNSSIVIEIF IPNDNKILLTIMNTEALGTS PRMTFIKHK ; _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 109 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _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 PDB 1OH1 . "Solution Structure Of Staphostatin A Form Staphylococcus Aureus Confirms The Discovery Of A Novel Class Of Cysteine Proteinase " . . . . . 100.00 109 100.00 100.00 8.08e-73 . . . . 5810 1 2 no DBJ BAB42996 . "hypothetical protein [Staphylococcus aureus subsp. aureus N315]" . . . . . 98.17 108 99.07 99.07 2.07e-70 . . . . 5810 1 3 no DBJ BAB58072 . "hypothetical protein [Staphylococcus aureus subsp. aureus Mu50]" . . . . . 98.17 108 99.07 99.07 2.07e-70 . . . . 5810 1 4 no DBJ BAB95716 . "hypothetical protein [Staphylococcus aureus subsp. aureus MW2]" . . . . . 98.17 108 99.07 99.07 2.46e-70 . . . . 5810 1 5 no DBJ BAF68120 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus str. Newman]" . . . . . 98.17 108 99.07 99.07 2.07e-70 . . . . 5810 1 6 no DBJ BAF78778 . "hypothetical protein SAHV_1895 [Staphylococcus aureus subsp. aureus Mu3]" . . . . . 98.17 108 99.07 99.07 2.07e-70 . . . . 5810 1 7 no EMBL CAG40987 . "hypothetical protein SAR2002 [Staphylococcus aureus subsp. aureus MRSA252]" . . . . . 98.17 107 100.00 100.00 2.91e-71 . . . . 5810 1 8 no EMBL CAG43638 . "hypothetical protein SAS1833 [Staphylococcus aureus subsp. aureus MSSA476]" . . . . . 98.17 108 99.07 99.07 2.46e-70 . . . . 5810 1 9 no EMBL CAI81535 . "hypothetical protein SAB1846 [Staphylococcus aureus RF122]" . . . . . 98.17 108 98.13 98.13 2.16e-69 . . . . 5810 1 10 no EMBL CAQ50392 . "staphostatin A superfamily [Staphylococcus aureus subsp. aureus ST398]" . . . . . 98.17 107 99.07 99.07 1.68e-70 . . . . 5810 1 11 no EMBL CCG16528 . "hypothetical protein SAEMRSA15_18170 [Staphylococcus aureus subsp. aureus HO 5096 0412]" . . . . . 98.17 108 99.07 99.07 2.07e-70 . . . . 5810 1 12 no GB AAW36941 . "hypothetical protein SACOL1971 [Staphylococcus aureus subsp. aureus COL]" . . . . . 98.17 108 99.07 99.07 2.07e-70 . . . . 5810 1 13 no GB ABD31177 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus NCTC 8325]" . . . . . 98.17 108 99.07 99.07 2.07e-70 . . . . 5810 1 14 no GB ABQ49750 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus JH9]" . . . . . 98.17 108 99.07 99.07 2.07e-70 . . . . 5810 1 15 no GB ABR52833 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus JH1]" . . . . . 98.17 108 99.07 99.07 2.07e-70 . . . . 5810 1 16 no GB ABX29913 . "hypothetical protein USA300HOU_1911 [Staphylococcus aureus subsp. aureus USA300_TCH1516]" . . . . . 98.17 108 99.07 99.07 2.07e-70 . . . . 5810 1 17 no REF NP_372434 . "hypothetical protein SAV1910 [Staphylococcus aureus subsp. aureus Mu50]" . . . . . 98.17 108 99.07 99.07 2.07e-70 . . . . 5810 1 18 no REF NP_375017 . "hypothetical protein SA1726 [Staphylococcus aureus subsp. aureus N315]" . . . . . 98.17 108 99.07 99.07 2.07e-70 . . . . 5810 1 19 no REF NP_646668 . "hypothetical protein MW1851 [Staphylococcus aureus subsp. aureus MW2]" . . . . . 98.17 108 99.07 99.07 2.46e-70 . . . . 5810 1 20 no REF WP_000434530 . "staphostatin A [Staphylococcus aureus]" . . . . . 98.17 108 99.07 100.00 1.79e-70 . . . . 5810 1 21 no REF WP_000434531 . "staphostatin A [Staphylococcus aureus]" . . . . . 98.17 107 99.07 99.07 2.60e-70 . . . . 5810 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Staphostatin A' common 5810 1 ScpB abbreviation 5810 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 . GLY . 5810 1 2 . SER . 5810 1 3 . MET . 5810 1 4 . GLU . 5810 1 5 . GLN . 5810 1 6 . PHE . 5810 1 7 . GLU . 5810 1 8 . LEU . 5810 1 9 . PHE . 5810 1 10 . SER . 5810 1 11 . ILE . 5810 1 12 . ASP . 5810 1 13 . LYS . 5810 1 14 . PHE . 5810 1 15 . LYS . 5810 1 16 . CYS . 5810 1 17 . ASN . 5810 1 18 . SER . 5810 1 19 . GLU . 5810 1 20 . ALA . 5810 1 21 . LYS . 5810 1 22 . TYR . 5810 1 23 . TYR . 5810 1 24 . LEU . 5810 1 25 . ASN . 5810 1 26 . ILE . 5810 1 27 . ILE . 5810 1 28 . GLU . 5810 1 29 . GLY . 5810 1 30 . GLU . 5810 1 31 . TRP . 5810 1 32 . HIS . 5810 1 33 . PRO . 5810 1 34 . GLN . 5810 1 35 . ASP . 5810 1 36 . LEU . 5810 1 37 . ASN . 5810 1 38 . ASP . 5810 1 39 . SER . 5810 1 40 . PRO . 5810 1 41 . LEU . 5810 1 42 . LYS . 5810 1 43 . PHE . 5810 1 44 . ILE . 5810 1 45 . LEU . 5810 1 46 . SER . 5810 1 47 . THR . 5810 1 48 . SER . 5810 1 49 . ASP . 5810 1 50 . ASP . 5810 1 51 . SER . 5810 1 52 . ASP . 5810 1 53 . TYR . 5810 1 54 . ILE . 5810 1 55 . CYS . 5810 1 56 . LYS . 5810 1 57 . TYR . 5810 1 58 . ILE . 5810 1 59 . ASN . 5810 1 60 . THR . 5810 1 61 . GLU . 5810 1 62 . HIS . 5810 1 63 . LYS . 5810 1 64 . GLN . 5810 1 65 . LEU . 5810 1 66 . THR . 5810 1 67 . LEU . 5810 1 68 . TYR . 5810 1 69 . ASN . 5810 1 70 . LYS . 5810 1 71 . ASN . 5810 1 72 . ASN . 5810 1 73 . SER . 5810 1 74 . SER . 5810 1 75 . ILE . 5810 1 76 . VAL . 5810 1 77 . ILE . 5810 1 78 . GLU . 5810 1 79 . ILE . 5810 1 80 . PHE . 5810 1 81 . ILE . 5810 1 82 . PRO . 5810 1 83 . ASN . 5810 1 84 . ASP . 5810 1 85 . ASN . 5810 1 86 . LYS . 5810 1 87 . ILE . 5810 1 88 . LEU . 5810 1 89 . LEU . 5810 1 90 . THR . 5810 1 91 . ILE . 5810 1 92 . MET . 5810 1 93 . ASN . 5810 1 94 . THR . 5810 1 95 . GLU . 5810 1 96 . ALA . 5810 1 97 . LEU . 5810 1 98 . GLY . 5810 1 99 . THR . 5810 1 100 . SER . 5810 1 101 . PRO . 5810 1 102 . ARG . 5810 1 103 . MET . 5810 1 104 . THR . 5810 1 105 . PHE . 5810 1 106 . ILE . 5810 1 107 . LYS . 5810 1 108 . HIS . 5810 1 109 . LYS . 5810 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 . GLY 1 1 5810 1 . SER 2 2 5810 1 . MET 3 3 5810 1 . GLU 4 4 5810 1 . GLN 5 5 5810 1 . PHE 6 6 5810 1 . GLU 7 7 5810 1 . LEU 8 8 5810 1 . PHE 9 9 5810 1 . SER 10 10 5810 1 . ILE 11 11 5810 1 . ASP 12 12 5810 1 . LYS 13 13 5810 1 . PHE 14 14 5810 1 . LYS 15 15 5810 1 . CYS 16 16 5810 1 . ASN 17 17 5810 1 . SER 18 18 5810 1 . GLU 19 19 5810 1 . ALA 20 20 5810 1 . LYS 21 21 5810 1 . TYR 22 22 5810 1 . TYR 23 23 5810 1 . LEU 24 24 5810 1 . ASN 25 25 5810 1 . ILE 26 26 5810 1 . ILE 27 27 5810 1 . GLU 28 28 5810 1 . GLY 29 29 5810 1 . GLU 30 30 5810 1 . TRP 31 31 5810 1 . HIS 32 32 5810 1 . PRO 33 33 5810 1 . GLN 34 34 5810 1 . ASP 35 35 5810 1 . LEU 36 36 5810 1 . ASN 37 37 5810 1 . ASP 38 38 5810 1 . SER 39 39 5810 1 . PRO 40 40 5810 1 . LEU 41 41 5810 1 . LYS 42 42 5810 1 . PHE 43 43 5810 1 . ILE 44 44 5810 1 . LEU 45 45 5810 1 . SER 46 46 5810 1 . THR 47 47 5810 1 . SER 48 48 5810 1 . ASP 49 49 5810 1 . ASP 50 50 5810 1 . SER 51 51 5810 1 . ASP 52 52 5810 1 . TYR 53 53 5810 1 . ILE 54 54 5810 1 . CYS 55 55 5810 1 . LYS 56 56 5810 1 . TYR 57 57 5810 1 . ILE 58 58 5810 1 . ASN 59 59 5810 1 . THR 60 60 5810 1 . GLU 61 61 5810 1 . HIS 62 62 5810 1 . LYS 63 63 5810 1 . GLN 64 64 5810 1 . LEU 65 65 5810 1 . THR 66 66 5810 1 . LEU 67 67 5810 1 . TYR 68 68 5810 1 . ASN 69 69 5810 1 . LYS 70 70 5810 1 . ASN 71 71 5810 1 . ASN 72 72 5810 1 . SER 73 73 5810 1 . SER 74 74 5810 1 . ILE 75 75 5810 1 . VAL 76 76 5810 1 . ILE 77 77 5810 1 . GLU 78 78 5810 1 . ILE 79 79 5810 1 . PHE 80 80 5810 1 . ILE 81 81 5810 1 . PRO 82 82 5810 1 . ASN 83 83 5810 1 . ASP 84 84 5810 1 . ASN 85 85 5810 1 . LYS 86 86 5810 1 . ILE 87 87 5810 1 . LEU 88 88 5810 1 . LEU 89 89 5810 1 . THR 90 90 5810 1 . ILE 91 91 5810 1 . MET 92 92 5810 1 . ASN 93 93 5810 1 . THR 94 94 5810 1 . GLU 95 95 5810 1 . ALA 96 96 5810 1 . LEU 97 97 5810 1 . GLY 98 98 5810 1 . THR 99 99 5810 1 . SER 100 100 5810 1 . PRO 101 101 5810 1 . ARG 102 102 5810 1 . MET 103 103 5810 1 . THR 104 104 5810 1 . PHE 105 105 5810 1 . ILE 106 106 5810 1 . LYS 107 107 5810 1 . HIS 108 108 5810 1 . LYS 109 109 5810 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 5810 _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 $ScpB . 1280 organism . 'Staphylococcus aureus' 'S. aureus' . . Eubacteria . Staphylococcus aureus V8 . . . . . . . . . . . intracellular . . . scpB . . . . 5810 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 5810 _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 $ScpB . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'BL21 Star' (DE3)pLysS . . . . . . . . . . . plasmid . . pGEX-5T . . . . . . 5810 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample1 _Sample.Sf_category sample _Sample.Sf_framecode sample1 _Sample.Entry_ID 5810 _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 'Staphostatin A' [U-15N] . . 1 $ScpB . . . 0.8 1.2 mM . . . . 5810 1 stop_ save_ save_sample2 _Sample.Sf_category sample _Sample.Sf_framecode sample2 _Sample.Entry_ID 5810 _Sample.ID 2 _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 'Staphostatin A' '[U-13C; U-15N]' . . 1 $ScpB . . 0.7 . . mM . . . . 5810 2 stop_ save_ save_sample3 _Sample.Sf_category sample _Sample.Sf_framecode sample3 _Sample.Entry_ID 5810 _Sample.ID 3 _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 'Staphostatin A' . . . 1 $ScpB . . . 0.8 1.3 mM . . . . 5810 3 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5810 _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 7.4 0.1 n/a 5810 1 temperature 300 1 K 5810 1 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 5810 _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_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5810 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5810 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5810 _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_1 Bruker AMX . 500 . . . 5810 1 2 NMR_spectrometer_2 Bruker DRX . 600 . . . 5810 1 3 NMR_spectrometer_3 Bruker DMX . 750 . . . 5810 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 5810 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 . . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5810 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5810 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5810 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5810 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5810 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 5810 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample1 . 5810 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 3 3 MET CA C 13 56.944 0.1 . 1 . . . . . . . . 5810 1 2 . 1 1 3 3 MET CB C 13 33.205 0.1 . 1 . . . . . . . . 5810 1 3 . 1 1 4 4 GLU CA C 13 58.024 0.1 . 1 . . . . . . . . 5810 1 4 . 1 1 4 4 GLU CB C 13 30.869 0.1 . 1 . . . . . . . . 5810 1 5 . 1 1 4 4 GLU H H 1 8.371 0.02 . 1 . . . . . . . . 5810 1 6 . 1 1 4 4 GLU HA H 1 4.189 0.02 . 1 . . . . . . . . 5810 1 7 . 1 1 4 4 GLU HB2 H 1 1.872 0.05 . 2 . . . . . . . . 5810 1 8 . 1 1 4 4 GLU HB3 H 1 1.957 0.05 . 2 . . . . . . . . 5810 1 9 . 1 1 4 4 GLU HG2 H 1 2.201 0.05 . 1 . . . . . . . . 5810 1 10 . 1 1 4 4 GLU N N 15 122.0 0.05 . 1 . . . . . . . . 5810 1 11 . 1 1 5 5 GLN CA C 13 56.754 0.1 . 1 . . . . . . . . 5810 1 12 . 1 1 5 5 GLN CB C 13 30.169 0.1 . 1 . . . . . . . . 5810 1 13 . 1 1 5 5 GLN H H 1 8.122 0.02 . 1 . . . . . . . . 5810 1 14 . 1 1 5 5 GLN HA H 1 4.279 0.02 . 1 . . . . . . . . 5810 1 15 . 1 1 5 5 GLN HB2 H 1 1.873 0.05 . 2 . . . . . . . . 5810 1 16 . 1 1 5 5 GLN HB3 H 1 1.742 0.05 . 2 . . . . . . . . 5810 1 17 . 1 1 5 5 GLN HG2 H 1 2.203 0.05 . 1 . . . . . . . . 5810 1 18 . 1 1 5 5 GLN N N 15 121.327 0.05 . 1 . . . . . . . . 5810 1 19 . 1 1 6 6 PHE CA C 13 58.449 0.1 . 1 . . . . . . . . 5810 1 20 . 1 1 6 6 PHE CB C 13 42.024 0.1 . 1 . . . . . . . . 5810 1 21 . 1 1 6 6 PHE H H 1 7.905 0.02 . 1 . . . . . . . . 5810 1 22 . 1 1 6 6 PHE HA H 1 4.407 0.02 . 1 . . . . . . . . 5810 1 23 . 1 1 6 6 PHE HB2 H 1 2.651 0.05 . 2 . . . . . . . . 5810 1 24 . 1 1 6 6 PHE HB3 H 1 2.751 0.05 . 2 . . . . . . . . 5810 1 25 . 1 1 6 6 PHE N N 15 119.62 0.05 . 1 . . . . . . . . 5810 1 26 . 1 1 7 7 GLU H H 1 8.447 0.02 . 1 . . . . . . . . 5810 1 27 . 1 1 7 7 GLU HA H 1 4.296 0.02 . 1 . . . . . . . . 5810 1 28 . 1 1 7 7 GLU HG2 H 1 2.066 0.05 . 1 . . . . . . . . 5810 1 29 . 1 1 7 7 GLU N N 15 123.432 0.05 . 1 . . . . . . . . 5810 1 30 . 1 1 8 8 LEU H H 1 8.104 0.02 . 1 . . . . . . . . 5810 1 31 . 1 1 8 8 LEU HA H 1 4.796 0.02 . 1 . . . . . . . . 5810 1 32 . 1 1 8 8 LEU HB2 H 1 0.819 0.05 . 1 . . . . . . . . 5810 1 33 . 1 1 8 8 LEU HD11 H 1 1.506 0.05 . 2 . . . . . . . . 5810 1 34 . 1 1 8 8 LEU HD12 H 1 1.506 0.05 . 2 . . . . . . . . 5810 1 35 . 1 1 8 8 LEU HD13 H 1 1.506 0.05 . 2 . . . . . . . . 5810 1 36 . 1 1 8 8 LEU HD21 H 1 1.428 0.05 . 2 . . . . . . . . 5810 1 37 . 1 1 8 8 LEU HD22 H 1 1.428 0.05 . 2 . . . . . . . . 5810 1 38 . 1 1 8 8 LEU HD23 H 1 1.428 0.05 . 2 . . . . . . . . 5810 1 39 . 1 1 8 8 LEU N N 15 126.548 0.05 . 1 . . . . . . . . 5810 1 40 . 1 1 9 9 PHE H H 1 8.81 0.02 . 1 . . . . . . . . 5810 1 41 . 1 1 9 9 PHE HA H 1 4.696 0.02 . 1 . . . . . . . . 5810 1 42 . 1 1 9 9 PHE HB2 H 1 2.168 0.05 . 2 . . . . . . . . 5810 1 43 . 1 1 9 9 PHE HB3 H 1 2.651 0.05 . 2 . . . . . . . . 5810 1 44 . 1 1 9 9 PHE HD1 H 1 6.185 0.05 . 1 . . . . . . . . 5810 1 45 . 1 1 9 9 PHE HE1 H 1 6.817 0.05 . 1 . . . . . . . . 5810 1 46 . 1 1 9 9 PHE HZ H 1 6.907 0.05 . 1 . . . . . . . . 5810 1 47 . 1 1 9 9 PHE N N 15 126.067 0.05 . 1 . . . . . . . . 5810 1 48 . 1 1 10 10 SER H H 1 9.419 0.02 . 1 . . . . . . . . 5810 1 49 . 1 1 10 10 SER HA H 1 5.385 0.02 . 1 . . . . . . . . 5810 1 50 . 1 1 10 10 SER HB2 H 1 3.891 0.05 . 2 . . . . . . . . 5810 1 51 . 1 1 10 10 SER N N 15 121.009 0.05 . 1 . . . . . . . . 5810 1 52 . 1 1 11 11 ILE H H 1 9.393 0.02 . 1 . . . . . . . . 5810 1 53 . 1 1 11 11 ILE HA H 1 4.535 0.02 . 1 . . . . . . . . 5810 1 54 . 1 1 11 11 ILE HD11 H 1 0.691 0.05 . 1 . . . . . . . . 5810 1 55 . 1 1 11 11 ILE HD12 H 1 0.691 0.05 . 1 . . . . . . . . 5810 1 56 . 1 1 11 11 ILE HD13 H 1 0.691 0.05 . 1 . . . . . . . . 5810 1 57 . 1 1 11 11 ILE HG21 H 1 1.719 0.05 . 1 . . . . . . . . 5810 1 58 . 1 1 11 11 ILE HG22 H 1 1.719 0.05 . 1 . . . . . . . . 5810 1 59 . 1 1 11 11 ILE HG23 H 1 1.719 0.05 . 1 . . . . . . . . 5810 1 60 . 1 1 11 11 ILE N N 15 129.0 0.05 . 1 . . . . . . . . 5810 1 61 . 1 1 12 12 ASP CA C 13 54.462 0.1 . 1 . . . . . . . . 5810 1 62 . 1 1 12 12 ASP CB C 13 41.890 0.1 . 1 . . . . . . . . 5810 1 63 . 1 1 12 12 ASP H H 1 8.597 0.02 . 1 . . . . . . . . 5810 1 64 . 1 1 12 12 ASP HA H 1 4.437 0.02 . 1 . . . . . . . . 5810 1 65 . 1 1 12 12 ASP HB2 H 1 2.504 0.05 . 2 . . . . . . . . 5810 1 66 . 1 1 12 12 ASP HB3 H 1 3.116 0.05 . 2 . . . . . . . . 5810 1 67 . 1 1 12 12 ASP N N 15 127.756 0.05 . 1 . . . . . . . . 5810 1 68 . 1 1 13 13 LYS CA C 13 59.698 0.1 . 1 . . . . . . . . 5810 1 69 . 1 1 13 13 LYS CB C 13 33.598 0.1 . 1 . . . . . . . . 5810 1 70 . 1 1 13 13 LYS H H 1 8.456 0.02 . 1 . . . . . . . . 5810 1 71 . 1 1 13 13 LYS HA H 1 3.761 0.02 . 1 . . . . . . . . 5810 1 72 . 1 1 13 13 LYS N N 15 127.758 0.05 . 1 . . . . . . . . 5810 1 73 . 1 1 14 14 PHE CA C 13 60.536 0.1 . 1 . . . . . . . . 5810 1 74 . 1 1 14 14 PHE CB C 13 39.214 0.1 . 1 . . . . . . . . 5810 1 75 . 1 1 14 14 PHE H H 1 8.567 0.02 . 1 . . . . . . . . 5810 1 76 . 1 1 14 14 PHE HB2 H 1 3.124 0.05 . 2 . . . . . . . . 5810 1 77 . 1 1 14 14 PHE HB3 H 1 3.304 0.05 . 2 . . . . . . . . 5810 1 78 . 1 1 14 14 PHE HD1 H 1 7.426 0.05 . 1 . . . . . . . . 5810 1 79 . 1 1 14 14 PHE HE1 H 1 7.363 0.05 . 1 . . . . . . . . 5810 1 80 . 1 1 14 14 PHE HZ H 1 7.335 0.05 . 1 . . . . . . . . 5810 1 81 . 1 1 14 14 PHE N N 15 118.896 0.05 . 1 . . . . . . . . 5810 1 82 . 1 1 15 15 LYS CA C 13 56.606 0.1 . 1 . . . . . . . . 5810 1 83 . 1 1 15 15 LYS CB C 13 33.406 0.1 . 1 . . . . . . . . 5810 1 84 . 1 1 15 15 LYS H H 1 7.751 0.02 . 1 . . . . . . . . 5810 1 85 . 1 1 15 15 LYS HA H 1 4.485 0.02 . 1 . . . . . . . . 5810 1 86 . 1 1 15 15 LYS N N 15 120.755 0.05 . 1 . . . . . . . . 5810 1 87 . 1 1 16 16 CYS H H 1 7.174 0.02 . 1 . . . . . . . . 5810 1 88 . 1 1 16 16 CYS HA H 1 4.79 0.02 . 1 . . . . . . . . 5810 1 89 . 1 1 16 16 CYS N N 15 119.319 0.05 . 1 . . . . . . . . 5810 1 90 . 1 1 20 20 ALA CA C 13 54.838 0.1 . 1 . . . . . . . . 5810 1 91 . 1 1 20 20 ALA CB C 13 20.288 0.1 . 1 . . . . . . . . 5810 1 92 . 1 1 20 20 ALA H H 1 8.124 0.02 . 1 . . . . . . . . 5810 1 93 . 1 1 20 20 ALA HA H 1 4.175 0.02 . 1 . . . . . . . . 5810 1 94 . 1 1 20 20 ALA HB1 H 1 1.508 0.05 . 1 . . . . . . . . 5810 1 95 . 1 1 20 20 ALA HB2 H 1 1.508 0.05 . 1 . . . . . . . . 5810 1 96 . 1 1 20 20 ALA HB3 H 1 1.508 0.05 . 1 . . . . . . . . 5810 1 97 . 1 1 20 20 ALA N N 15 120.446 0.05 . 1 . . . . . . . . 5810 1 98 . 1 1 21 21 LYS CA C 13 61.830 0.1 . 1 . . . . . . . . 5810 1 99 . 1 1 21 21 LYS CB C 13 32.903 0.1 . 1 . . . . . . . . 5810 1 100 . 1 1 21 21 LYS H H 1 7.941 0.02 . 1 . . . . . . . . 5810 1 101 . 1 1 21 21 LYS HA H 1 3.681 0.02 . 1 . . . . . . . . 5810 1 102 . 1 1 21 21 LYS HB2 H 1 1.841 0.05 . 2 . . . . . . . . 5810 1 103 . 1 1 21 21 LYS HB3 H 1 1.943 0.05 . 2 . . . . . . . . 5810 1 104 . 1 1 21 21 LYS HD2 H 1 1.324 0.05 . 1 . . . . . . . . 5810 1 105 . 1 1 21 21 LYS HE2 H 1 1.651 0.05 . 2 . . . . . . . . 5810 1 106 . 1 1 21 21 LYS HE3 H 1 2.951 0.05 . 2 . . . . . . . . 5810 1 107 . 1 1 21 21 LYS HG2 H 1 1.516 0.05 . 1 . . . . . . . . 5810 1 108 . 1 1 21 21 LYS N N 15 119.412 0.05 . 1 . . . . . . . . 5810 1 109 . 1 1 22 22 TYR CA C 13 62.527 0.1 . 1 . . . . . . . . 5810 1 110 . 1 1 22 22 TYR CB C 13 39.091 0.1 . 1 . . . . . . . . 5810 1 111 . 1 1 22 22 TYR H H 1 7.782 0.02 . 1 . . . . . . . . 5810 1 112 . 1 1 22 22 TYR HA H 1 4.075 0.02 . 1 . . . . . . . . 5810 1 113 . 1 1 22 22 TYR HB2 H 1 2.711 0.05 . 2 . . . . . . . . 5810 1 114 . 1 1 22 22 TYR HB3 H 1 3.056 0.05 . 2 . . . . . . . . 5810 1 115 . 1 1 22 22 TYR HD1 H 1 6.557 0.05 . 1 . . . . . . . . 5810 1 116 . 1 1 22 22 TYR HE1 H 1 6.675 0.05 . 1 . . . . . . . . 5810 1 117 . 1 1 22 22 TYR N N 15 143.853 0.05 . 1 . . . . . . . . 5810 1 118 . 1 1 23 23 TYR CA C 13 60.929 0.1 . 1 . . . . . . . . 5810 1 119 . 1 1 23 23 TYR CB C 13 38.529 0.1 . 1 . . . . . . . . 5810 1 120 . 1 1 23 23 TYR H H 1 7.297 0.02 . 1 . . . . . . . . 5810 1 121 . 1 1 23 23 TYR HA H 1 4.103 0.02 . 1 . . . . . . . . 5810 1 122 . 1 1 23 23 TYR HB2 H 1 2.847 0.05 . 1 . . . . . . . . 5810 1 123 . 1 1 23 23 TYR HD1 H 1 6.987 0.05 . 1 . . . . . . . . 5810 1 124 . 1 1 23 23 TYR HE1 H 1 6.84 0.05 . 1 . . . . . . . . 5810 1 125 . 1 1 23 23 TYR N N 15 117.664 0.05 . 1 . . . . . . . . 5810 1 126 . 1 1 24 24 LEU CA C 13 58.800 0.1 . 1 . . . . . . . . 5810 1 127 . 1 1 24 24 LEU H H 1 8.524 0.02 . 1 . . . . . . . . 5810 1 128 . 1 1 24 24 LEU HA H 1 3.807 0.02 . 1 . . . . . . . . 5810 1 129 . 1 1 24 24 LEU HB2 H 1 1.867 0.05 . 2 . . . . . . . . 5810 1 130 . 1 1 24 24 LEU HB3 H 1 1.725 0.05 . 2 . . . . . . . . 5810 1 131 . 1 1 24 24 LEU HD11 H 1 0.794 0.05 . 2 . . . . . . . . 5810 1 132 . 1 1 24 24 LEU HD12 H 1 0.794 0.05 . 2 . . . . . . . . 5810 1 133 . 1 1 24 24 LEU HD13 H 1 0.794 0.05 . 2 . . . . . . . . 5810 1 134 . 1 1 24 24 LEU HD21 H 1 0.683 0.05 . 2 . . . . . . . . 5810 1 135 . 1 1 24 24 LEU HD22 H 1 0.683 0.05 . 2 . . . . . . . . 5810 1 136 . 1 1 24 24 LEU HD23 H 1 0.683 0.05 . 2 . . . . . . . . 5810 1 137 . 1 1 24 24 LEU HG H 1 1.421 0.05 . 1 . . . . . . . . 5810 1 138 . 1 1 24 24 LEU N N 15 120.995 0.05 . 1 . . . . . . . . 5810 1 139 . 1 1 25 25 ASN CA C 13 56.597 0.1 . 1 . . . . . . . . 5810 1 140 . 1 1 25 25 ASN CB C 13 39.124 0.1 . 1 . . . . . . . . 5810 1 141 . 1 1 25 25 ASN H H 1 7.726 0.02 . 1 . . . . . . . . 5810 1 142 . 1 1 25 25 ASN HA H 1 4.411 0.02 . 1 . . . . . . . . 5810 1 143 . 1 1 25 25 ASN N N 15 115.564 0.05 . 1 . . . . . . . . 5810 1 144 . 1 1 26 26 ILE H H 1 7.143 0.02 . 1 . . . . . . . . 5810 1 145 . 1 1 26 26 ILE HA H 1 3.807 0.02 . 1 . . . . . . . . 5810 1 146 . 1 1 26 26 ILE HB H 1 1.934 0.05 . 1 . . . . . . . . 5810 1 147 . 1 1 26 26 ILE HD11 H 1 0.594 0.05 . 1 . . . . . . . . 5810 1 148 . 1 1 26 26 ILE HD12 H 1 0.594 0.05 . 1 . . . . . . . . 5810 1 149 . 1 1 26 26 ILE HD13 H 1 0.594 0.05 . 1 . . . . . . . . 5810 1 150 . 1 1 26 26 ILE HG21 H 1 0.949 0.05 . 1 . . . . . . . . 5810 1 151 . 1 1 26 26 ILE HG22 H 1 0.949 0.05 . 1 . . . . . . . . 5810 1 152 . 1 1 26 26 ILE HG23 H 1 0.949 0.05 . 1 . . . . . . . . 5810 1 153 . 1 1 26 26 ILE N N 15 120.049 0.05 . 1 . . . . . . . . 5810 1 154 . 1 1 27 27 ILE CA C 13 64.610 0.1 . 1 . . . . . . . . 5810 1 155 . 1 1 27 27 ILE CB C 13 38.403 0.1 . 1 . . . . . . . . 5810 1 156 . 1 1 27 27 ILE H H 1 7.699 0.02 . 1 . . . . . . . . 5810 1 157 . 1 1 27 27 ILE HA H 1 4.362 0.02 . 1 . . . . . . . . 5810 1 158 . 1 1 27 27 ILE HB H 1 1.249 0.05 . 1 . . . . . . . . 5810 1 159 . 1 1 27 27 ILE HD11 H 1 -0.221 0.05 . 1 . . . . . . . . 5810 1 160 . 1 1 27 27 ILE HD12 H 1 -0.221 0.05 . 1 . . . . . . . . 5810 1 161 . 1 1 27 27 ILE HD13 H 1 -0.221 0.05 . 1 . . . . . . . . 5810 1 162 . 1 1 27 27 ILE HG12 H 1 1.058 0.05 . 2 . . . . . . . . 5810 1 163 . 1 1 27 27 ILE HG13 H 1 0.819 0.05 . 2 . . . . . . . . 5810 1 164 . 1 1 27 27 ILE HG21 H 1 0.356 0.05 . 1 . . . . . . . . 5810 1 165 . 1 1 27 27 ILE HG22 H 1 0.356 0.05 . 1 . . . . . . . . 5810 1 166 . 1 1 27 27 ILE HG23 H 1 0.356 0.05 . 1 . . . . . . . . 5810 1 167 . 1 1 27 27 ILE N N 15 112.772 0.05 . 1 . . . . . . . . 5810 1 168 . 1 1 28 28 GLU CA C 13 60.059 0.1 . 1 . . . . . . . . 5810 1 169 . 1 1 28 28 GLU CB C 13 29.885 0.1 . 1 . . . . . . . . 5810 1 170 . 1 1 28 28 GLU H H 1 7.537 0.02 . 1 . . . . . . . . 5810 1 171 . 1 1 28 28 GLU HA H 1 3.745 0.02 . 1 . . . . . . . . 5810 1 172 . 1 1 28 28 GLU N N 15 122.64 0.05 . 1 . . . . . . . . 5810 1 173 . 1 1 29 29 GLY H H 1 8.85 0.02 . 1 . . . . . . . . 5810 1 174 . 1 1 29 29 GLY HA2 H 1 4.67 0.02 . 1 . . . . . . . . 5810 1 175 . 1 1 29 29 GLY HA3 H 1 3.793 0.05 . 1 . . . . . . . . 5810 1 176 . 1 1 29 29 GLY N N 15 115.814 0.05 . 1 . . . . . . . . 5810 1 177 . 1 1 30 30 GLU CA C 13 56.987 0.1 . 1 . . . . . . . . 5810 1 178 . 1 1 30 30 GLU CB C 13 32.988 0.1 . 1 . . . . . . . . 5810 1 179 . 1 1 30 30 GLU H H 1 8.337 0.02 . 1 . . . . . . . . 5810 1 180 . 1 1 30 30 GLU HA H 1 4.941 0.02 . 1 . . . . . . . . 5810 1 181 . 1 1 30 30 GLU N N 15 120.353 0.05 . 1 . . . . . . . . 5810 1 182 . 1 1 31 31 TRP CA C 13 57.968 0.1 . 1 . . . . . . . . 5810 1 183 . 1 1 31 31 TRP CB C 13 33.601 0.1 . 1 . . . . . . . . 5810 1 184 . 1 1 31 31 TRP H H 1 9.332 0.02 . 1 . . . . . . . . 5810 1 185 . 1 1 31 31 TRP HA H 1 4.715 0.02 . 1 . . . . . . . . 5810 1 186 . 1 1 31 31 TRP HB2 H 1 2.74 0.05 . 2 . . . . . . . . 5810 1 187 . 1 1 31 31 TRP HB3 H 1 3.326 0.05 . 2 . . . . . . . . 5810 1 188 . 1 1 31 31 TRP HD1 H 1 7.288 0.05 . 2 . . . . . . . . 5810 1 189 . 1 1 31 31 TRP HE1 H 1 11.058 0.05 . 1 . . . . . . . . 5810 1 190 . 1 1 31 31 TRP HH2 H 1 6.093 0.05 . 1 . . . . . . . . 5810 1 191 . 1 1 31 31 TRP HZ2 H 1 7.125 0.05 . 1 . . . . . . . . 5810 1 192 . 1 1 31 31 TRP N N 15 124.3 0.05 . 1 . . . . . . . . 5810 1 193 . 1 1 32 32 HIS H H 1 9.706 0.02 . 1 . . . . . . . . 5810 1 194 . 1 1 32 32 HIS HA H 1 5.311 0.02 . 1 . . . . . . . . 5810 1 195 . 1 1 32 32 HIS HB2 H 1 2.996 0.05 . 2 . . . . . . . . 5810 1 196 . 1 1 32 32 HIS HB3 H 1 3.271 0.05 . 2 . . . . . . . . 5810 1 197 . 1 1 32 32 HIS N N 15 123.32 0.05 . 1 . . . . . . . . 5810 1 198 . 1 1 33 33 PRO CA C 13 63.676 0.1 . 1 . . . . . . . . 5810 1 199 . 1 1 33 33 PRO CB C 13 33.367 0.1 . 1 . . . . . . . . 5810 1 200 . 1 1 34 34 GLN CA C 13 58.902 0.1 . 1 . . . . . . . . 5810 1 201 . 1 1 34 34 GLN CB C 13 31.024 0.1 . 1 . . . . . . . . 5810 1 202 . 1 1 34 34 GLN H H 1 7.93 0.02 . 1 . . . . . . . . 5810 1 203 . 1 1 34 34 GLN HA H 1 4.116 0.02 . 1 . . . . . . . . 5810 1 204 . 1 1 34 34 GLN N N 15 121.076 0.05 . 1 . . . . . . . . 5810 1 205 . 1 1 35 35 ASP H H 1 8.42 0.02 . 1 . . . . . . . . 5810 1 206 . 1 1 35 35 ASP HA H 1 4.682 0.02 . 1 . . . . . . . . 5810 1 207 . 1 1 35 35 ASP HB2 H 1 2.454 0.05 . 2 . . . . . . . . 5810 1 208 . 1 1 35 35 ASP HB3 H 1 3.042 0.05 . 2 . . . . . . . . 5810 1 209 . 1 1 35 35 ASP N N 15 120.011 0.05 . 1 . . . . . . . . 5810 1 210 . 1 1 36 36 LEU CA C 13 57.952 0.1 . 1 . . . . . . . . 5810 1 211 . 1 1 36 36 LEU H H 1 8.202 0.02 . 1 . . . . . . . . 5810 1 212 . 1 1 36 36 LEU HA H 1 4.119 0.02 . 1 . . . . . . . . 5810 1 213 . 1 1 36 36 LEU HD11 H 1 1.74 0.05 . 2 . . . . . . . . 5810 1 214 . 1 1 36 36 LEU HD12 H 1 1.74 0.05 . 2 . . . . . . . . 5810 1 215 . 1 1 36 36 LEU HD13 H 1 1.74 0.05 . 2 . . . . . . . . 5810 1 216 . 1 1 36 36 LEU HD21 H 1 0.936 0.05 . 2 . . . . . . . . 5810 1 217 . 1 1 36 36 LEU HD22 H 1 0.936 0.05 . 2 . . . . . . . . 5810 1 218 . 1 1 36 36 LEU HD23 H 1 0.936 0.05 . 2 . . . . . . . . 5810 1 219 . 1 1 36 36 LEU N N 15 123.89 0.05 . 1 . . . . . . . . 5810 1 220 . 1 1 37 37 ASN CA C 13 55.569 0.1 . 1 . . . . . . . . 5810 1 221 . 1 1 37 37 ASN CB C 13 40.038 0.1 . 1 . . . . . . . . 5810 1 222 . 1 1 37 37 ASN H H 1 8.663 0.02 . 1 . . . . . . . . 5810 1 223 . 1 1 37 37 ASN HA H 1 4.625 0.02 . 1 . . . . . . . . 5810 1 224 . 1 1 37 37 ASN HD21 H 1 8.095 0.05 . 2 . . . . . . . . 5810 1 225 . 1 1 37 37 ASN HD22 H 1 6.957 0.05 . 2 . . . . . . . . 5810 1 226 . 1 1 37 37 ASN N N 15 117.761 0.05 . 1 . . . . . . . . 5810 1 227 . 1 1 38 38 ASP CA C 13 55.189 0.1 . 1 . . . . . . . . 5810 1 228 . 1 1 38 38 ASP CB C 13 43.165 0.1 . 1 . . . . . . . . 5810 1 229 . 1 1 38 38 ASP H H 1 7.914 0.02 . 1 . . . . . . . . 5810 1 230 . 1 1 38 38 ASP HA H 1 4.901 0.02 . 1 . . . . . . . . 5810 1 231 . 1 1 38 38 ASP N N 15 121.953 0.05 . 1 . . . . . . . . 5810 1 232 . 1 1 39 39 SER H H 1 8.473 0.02 . 1 . . . . . . . . 5810 1 233 . 1 1 39 39 SER HA H 1 4.903 0.02 . 1 . . . . . . . . 5810 1 234 . 1 1 39 39 SER HB2 H 1 3.814 0.05 . 2 . . . . . . . . 5810 1 235 . 1 1 39 39 SER HB3 H 1 4.074 0.05 . 2 . . . . . . . . 5810 1 236 . 1 1 39 39 SER N N 15 116.795 0.05 . 1 . . . . . . . . 5810 1 237 . 1 1 41 41 LEU CA C 13 54.446 0.1 . 1 . . . . . . . . 5810 1 238 . 1 1 41 41 LEU CB C 13 46.980 0.1 . 1 . . . . . . . . 5810 1 239 . 1 1 41 41 LEU H H 1 8.699 0.02 . 1 . . . . . . . . 5810 1 240 . 1 1 41 41 LEU HA H 1 5.334 0.02 . 1 . . . . . . . . 5810 1 241 . 1 1 41 41 LEU HB2 H 1 1.168 0.05 . 1 . . . . . . . . 5810 1 242 . 1 1 41 41 LEU HD11 H 1 0.238 0.05 . 2 . . . . . . . . 5810 1 243 . 1 1 41 41 LEU HD12 H 1 0.238 0.05 . 2 . . . . . . . . 5810 1 244 . 1 1 41 41 LEU HD13 H 1 0.238 0.05 . 2 . . . . . . . . 5810 1 245 . 1 1 41 41 LEU HD21 H 1 -0.168 0.05 . 2 . . . . . . . . 5810 1 246 . 1 1 41 41 LEU HD22 H 1 -0.168 0.05 . 2 . . . . . . . . 5810 1 247 . 1 1 41 41 LEU HD23 H 1 -0.168 0.05 . 2 . . . . . . . . 5810 1 248 . 1 1 41 41 LEU HG H 1 1.171 0.05 . 1 . . . . . . . . 5810 1 249 . 1 1 41 41 LEU N N 15 118.92 0.05 . 1 . . . . . . . . 5810 1 250 . 1 1 42 42 LYS H H 1 8.586 0.02 . 1 . . . . . . . . 5810 1 251 . 1 1 42 42 LYS HA H 1 5.241 0.02 . 1 . . . . . . . . 5810 1 252 . 1 1 42 42 LYS N N 15 122.192 0.05 . 1 . . . . . . . . 5810 1 253 . 1 1 43 43 PHE CA C 13 58.286 0.1 . 1 . . . . . . . . 5810 1 254 . 1 1 43 43 PHE CB C 13 41.662 0.1 . 1 . . . . . . . . 5810 1 255 . 1 1 43 43 PHE H H 1 9.036 0.02 . 1 . . . . . . . . 5810 1 256 . 1 1 43 43 PHE HA H 1 5.521 0.02 . 1 . . . . . . . . 5810 1 257 . 1 1 43 43 PHE HB2 H 1 2.506 0.05 . 2 . . . . . . . . 5810 1 258 . 1 1 43 43 PHE HB3 H 1 3.42 0.05 . 2 . . . . . . . . 5810 1 259 . 1 1 43 43 PHE HD1 H 1 6.804 0.05 . 1 . . . . . . . . 5810 1 260 . 1 1 43 43 PHE HE1 H 1 7.176 0.05 . 1 . . . . . . . . 5810 1 261 . 1 1 43 43 PHE HZ H 1 7.648 0.05 . 1 . . . . . . . . 5810 1 262 . 1 1 43 43 PHE N N 15 124.21 0.05 . 1 . . . . . . . . 5810 1 263 . 1 1 44 44 ILE CA C 13 60.777 0.1 . 1 . . . . . . . . 5810 1 264 . 1 1 44 44 ILE CB C 13 42.913 0.1 . 1 . . . . . . . . 5810 1 265 . 1 1 44 44 ILE H H 1 8.951 0.02 . 1 . . . . . . . . 5810 1 266 . 1 1 44 44 ILE HA H 1 4.635 0.02 . 1 . . . . . . . . 5810 1 267 . 1 1 44 44 ILE N N 15 123.757 0.05 . 1 . . . . . . . . 5810 1 268 . 1 1 45 45 LEU CA C 13 54.615 0.1 . 1 . . . . . . . . 5810 1 269 . 1 1 45 45 LEU CB C 13 41.493 0.1 . 1 . . . . . . . . 5810 1 270 . 1 1 45 45 LEU H H 1 9.241 0.02 . 1 . . . . . . . . 5810 1 271 . 1 1 45 45 LEU HA H 1 4.913 0.02 . 1 . . . . . . . . 5810 1 272 . 1 1 45 45 LEU HB2 H 1 2.008 0.05 . 1 . . . . . . . . 5810 1 273 . 1 1 45 45 LEU HD21 H 1 1.165 0.05 . 2 . . . . . . . . 5810 1 274 . 1 1 45 45 LEU HD22 H 1 1.165 0.05 . 2 . . . . . . . . 5810 1 275 . 1 1 45 45 LEU HD23 H 1 1.165 0.05 . 2 . . . . . . . . 5810 1 276 . 1 1 45 45 LEU HD11 H 1 1.61 0.05 . 2 . . . . . . . . 5810 1 277 . 1 1 45 45 LEU HD12 H 1 1.61 0.05 . 2 . . . . . . . . 5810 1 278 . 1 1 45 45 LEU HD13 H 1 1.61 0.05 . 2 . . . . . . . . 5810 1 279 . 1 1 45 45 LEU N N 15 127.885 0.05 . 1 . . . . . . . . 5810 1 280 . 1 1 46 46 SER H H 1 9.165 0.02 . 1 . . . . . . . . 5810 1 281 . 1 1 46 46 SER HA H 1 4.874 0.02 . 1 . . . . . . . . 5810 1 282 . 1 1 46 46 SER HB2 H 1 3.616 0.05 . 2 . . . . . . . . 5810 1 283 . 1 1 46 46 SER HB3 H 1 3.842 0.05 . 2 . . . . . . . . 5810 1 284 . 1 1 46 46 SER N N 15 122.211 0.05 . 1 . . . . . . . . 5810 1 285 . 1 1 47 47 THR H H 1 8.437 0.02 . 1 . . . . . . . . 5810 1 286 . 1 1 47 47 THR HA H 1 4.543 0.02 . 1 . . . . . . . . 5810 1 287 . 1 1 47 47 THR N N 15 111.195 0.05 . 1 . . . . . . . . 5810 1 288 . 1 1 49 49 ASP CA C 13 56.970 0.1 . 1 . . . . . . . . 5810 1 289 . 1 1 49 49 ASP CB C 13 41.493 0.1 . 1 . . . . . . . . 5810 1 290 . 1 1 50 50 ASP CA C 13 54.609 0.1 . 1 . . . . . . . . 5810 1 291 . 1 1 50 50 ASP CB C 13 44.820 0.1 . 1 . . . . . . . . 5810 1 292 . 1 1 50 50 ASP H H 1 7.487 0.02 . 1 . . . . . . . . 5810 1 293 . 1 1 50 50 ASP HA H 1 4.808 0.02 . 1 . . . . . . . . 5810 1 294 . 1 1 50 50 ASP HB2 H 1 2.483 0.05 . 2 . . . . . . . . 5810 1 295 . 1 1 50 50 ASP HB3 H 1 2.675 0.05 . 2 . . . . . . . . 5810 1 296 . 1 1 50 50 ASP N N 15 119.208 0.05 . 1 . . . . . . . . 5810 1 297 . 1 1 51 51 SER CA C 13 58.809 0.1 . 1 . . . . . . . . 5810 1 298 . 1 1 51 51 SER CB C 13 44.830 0.1 . 1 . . . . . . . . 5810 1 299 . 1 1 51 51 SER H H 1 7.381 0.02 . 1 . . . . . . . . 5810 1 300 . 1 1 51 51 SER HA H 1 4.625 0.02 . 1 . . . . . . . . 5810 1 301 . 1 1 51 51 SER HB2 H 1 3.639 0.05 . 2 . . . . . . . . 5810 1 302 . 1 1 51 51 SER HB3 H 1 3.763 0.05 . 2 . . . . . . . . 5810 1 303 . 1 1 51 51 SER N N 15 113.4 0.05 . 1 . . . . . . . . 5810 1 304 . 1 1 52 52 ASP CA C 13 56.428 0.1 . 1 . . . . . . . . 5810 1 305 . 1 1 52 52 ASP CB C 13 44.712 0.1 . 1 . . . . . . . . 5810 1 306 . 1 1 52 52 ASP H H 1 8.318 0.02 . 1 . . . . . . . . 5810 1 307 . 1 1 52 52 ASP HA H 1 4.775 0.02 . 1 . . . . . . . . 5810 1 308 . 1 1 52 52 ASP HB2 H 1 2.373 0.05 . 2 . . . . . . . . 5810 1 309 . 1 1 52 52 ASP HB3 H 1 2.723 0.05 . 2 . . . . . . . . 5810 1 310 . 1 1 52 52 ASP N N 15 120.543 0.05 . 1 . . . . . . . . 5810 1 311 . 1 1 53 53 TYR CA C 13 59.264 0.1 . 1 . . . . . . . . 5810 1 312 . 1 1 53 53 TYR CB C 13 43.192 0.1 . 1 . . . . . . . . 5810 1 313 . 1 1 53 53 TYR H H 1 8.646 0.02 . 1 . . . . . . . . 5810 1 314 . 1 1 53 53 TYR HA H 1 5.303 0.02 . 1 . . . . . . . . 5810 1 315 . 1 1 53 53 TYR HB2 H 1 2.751 0.05 . 2 . . . . . . . . 5810 1 316 . 1 1 53 53 TYR HB3 H 1 2.876 0.05 . 2 . . . . . . . . 5810 1 317 . 1 1 53 53 TYR HD1 H 1 7.056 0.05 . 1 . . . . . . . . 5810 1 318 . 1 1 53 53 TYR HE1 H 1 6.926 0.05 . 1 . . . . . . . . 5810 1 319 . 1 1 53 53 TYR N N 15 117.866 0.05 . 1 . . . . . . . . 5810 1 320 . 1 1 54 54 ILE H H 1 8.855 0.02 . 1 . . . . . . . . 5810 1 321 . 1 1 54 54 ILE HA H 1 4.517 0.02 . 1 . . . . . . . . 5810 1 322 . 1 1 54 54 ILE N N 15 117.943 0.05 . 1 . . . . . . . . 5810 1 323 . 1 1 56 56 LYS H H 1 9.322 0.02 . 1 . . . . . . . . 5810 1 324 . 1 1 56 56 LYS HA H 1 4.423 0.02 . 1 . . . . . . . . 5810 1 325 . 1 1 56 56 LYS N N 15 127.171 0.05 . 1 . . . . . . . . 5810 1 326 . 1 1 57 57 TYR CA C 13 57.825 0.1 . 1 . . . . . . . . 5810 1 327 . 1 1 57 57 TYR CB C 13 42.460 0.1 . 1 . . . . . . . . 5810 1 328 . 1 1 57 57 TYR H H 1 7.641 0.02 . 1 . . . . . . . . 5810 1 329 . 1 1 57 57 TYR HA H 1 4.915 0.02 . 1 . . . . . . . . 5810 1 330 . 1 1 57 57 TYR HB2 H 1 2.976 0.05 . 2 . . . . . . . . 5810 1 331 . 1 1 57 57 TYR HB3 H 1 3.936 0.05 . 2 . . . . . . . . 5810 1 332 . 1 1 57 57 TYR HD1 H 1 7.054 0.05 . 1 . . . . . . . . 5810 1 333 . 1 1 57 57 TYR HE1 H 1 6.791 0.05 . 1 . . . . . . . . 5810 1 334 . 1 1 57 57 TYR N N 15 117.006 0.05 . 1 . . . . . . . . 5810 1 335 . 1 1 58 58 ILE CA C 13 59.792 0.1 . 1 . . . . . . . . 5810 1 336 . 1 1 58 58 ILE CB C 13 42.099 0.1 . 1 . . . . . . . . 5810 1 337 . 1 1 58 58 ILE H H 1 8.077 0.02 . 1 . . . . . . . . 5810 1 338 . 1 1 58 58 ILE HA H 1 4.831 0.02 . 1 . . . . . . . . 5810 1 339 . 1 1 58 58 ILE HB H 1 1.096 0.05 . 1 . . . . . . . . 5810 1 340 . 1 1 58 58 ILE HD11 H 1 0.884 0.05 . 1 . . . . . . . . 5810 1 341 . 1 1 58 58 ILE HD12 H 1 0.884 0.05 . 1 . . . . . . . . 5810 1 342 . 1 1 58 58 ILE HD13 H 1 0.884 0.05 . 1 . . . . . . . . 5810 1 343 . 1 1 58 58 ILE HG12 H 1 1.332 0.05 . 2 . . . . . . . . 5810 1 344 . 1 1 58 58 ILE HG13 H 1 1.725 0.05 . 2 . . . . . . . . 5810 1 345 . 1 1 58 58 ILE N N 15 122.758 0.05 . 1 . . . . . . . . 5810 1 346 . 1 1 59 59 ASN H H 1 8.759 0.02 . 1 . . . . . . . . 5810 1 347 . 1 1 59 59 ASN HA H 1 4.932 0.02 . 1 . . . . . . . . 5810 1 348 . 1 1 59 59 ASN HB2 H 1 2.621 0.05 . 2 . . . . . . . . 5810 1 349 . 1 1 59 59 ASN HB3 H 1 2.935 0.05 . 2 . . . . . . . . 5810 1 350 . 1 1 59 59 ASN HD21 H 1 7.605 0.05 . 2 . . . . . . . . 5810 1 351 . 1 1 59 59 ASN HD22 H 1 7.152 0.05 . 2 . . . . . . . . 5810 1 352 . 1 1 59 59 ASN N N 15 125.026 0.05 . 1 . . . . . . . . 5810 1 353 . 1 1 60 60 THR CA C 13 65.826 0.1 . 1 . . . . . . . . 5810 1 354 . 1 1 60 60 THR CB C 13 69.850 0.1 . 1 . . . . . . . . 5810 1 355 . 1 1 61 61 GLU CA C 13 60.323 0.1 . 1 . . . . . . . . 5810 1 356 . 1 1 61 61 GLU CB C 13 29.561 0.1 . 1 . . . . . . . . 5810 1 357 . 1 1 61 61 GLU H H 1 8.321 0.02 . 1 . . . . . . . . 5810 1 358 . 1 1 61 61 GLU HA H 1 4.06 0.02 . 1 . . . . . . . . 5810 1 359 . 1 1 61 61 GLU N N 15 125.134 0.05 . 1 . . . . . . . . 5810 1 360 . 1 1 62 62 HIS CA C 13 56.305 0.1 . 1 . . . . . . . . 5810 1 361 . 1 1 62 62 HIS CB C 13 31.976 0.1 . 1 . . . . . . . . 5810 1 362 . 1 1 62 62 HIS H H 1 7.662 0.02 . 1 . . . . . . . . 5810 1 363 . 1 1 62 62 HIS HA H 1 4.689 0.02 . 1 . . . . . . . . 5810 1 364 . 1 1 62 62 HIS HB2 H 1 2.632 0.05 . 2 . . . . . . . . 5810 1 365 . 1 1 62 62 HIS HB3 H 1 3.377 0.05 . 2 . . . . . . . . 5810 1 366 . 1 1 62 62 HIS N N 15 116.586 0.05 . 1 . . . . . . . . 5810 1 367 . 1 1 63 63 LYS CA C 13 57.760 0.1 . 1 . . . . . . . . 5810 1 368 . 1 1 63 63 LYS CB C 13 29.689 0.1 . 1 . . . . . . . . 5810 1 369 . 1 1 63 63 LYS H H 1 7.741 0.02 . 1 . . . . . . . . 5810 1 370 . 1 1 63 63 LYS HA H 1 3.867 0.02 . 1 . . . . . . . . 5810 1 371 . 1 1 63 63 LYS N N 15 118.183 0.05 . 1 . . . . . . . . 5810 1 372 . 1 1 64 64 GLN CA C 13 54.890 0.1 . 1 . . . . . . . . 5810 1 373 . 1 1 64 64 GLN CB C 13 33.879 0.1 . 1 . . . . . . . . 5810 1 374 . 1 1 64 64 GLN H H 1 7.848 0.02 . 1 . . . . . . . . 5810 1 375 . 1 1 64 64 GLN HA H 1 5.217 0.02 . 1 . . . . . . . . 5810 1 376 . 1 1 64 64 GLN HB2 H 1 1.657 0.05 . 2 . . . . . . . . 5810 1 377 . 1 1 64 64 GLN HB3 H 1 1.839 0.05 . 2 . . . . . . . . 5810 1 378 . 1 1 64 64 GLN HE21 H 1 6.711 0.05 . 2 . . . . . . . . 5810 1 379 . 1 1 64 64 GLN HE22 H 1 6.597 0.05 . 2 . . . . . . . . 5810 1 380 . 1 1 64 64 GLN N N 15 117.567 0.05 . 1 . . . . . . . . 5810 1 381 . 1 1 65 65 LEU CA C 13 54.685 0.1 . 1 . . . . . . . . 5810 1 382 . 1 1 65 65 LEU CB C 13 47.343 0.1 . 1 . . . . . . . . 5810 1 383 . 1 1 65 65 LEU H H 1 9.143 0.02 . 1 . . . . . . . . 5810 1 384 . 1 1 65 65 LEU HA H 1 4.865 0.02 . 1 . . . . . . . . 5810 1 385 . 1 1 65 65 LEU N N 15 129.376 0.05 . 1 . . . . . . . . 5810 1 386 . 1 1 66 66 THR CA C 13 62.207 0.1 . 1 . . . . . . . . 5810 1 387 . 1 1 66 66 THR CB C 13 55.321 0.1 . 1 . . . . . . . . 5810 1 388 . 1 1 66 66 THR H H 1 8.96 0.02 . 1 . . . . . . . . 5810 1 389 . 1 1 66 66 THR HA H 1 5.514 0.02 . 1 . . . . . . . . 5810 1 390 . 1 1 66 66 THR N N 15 121.971 0.05 . 1 . . . . . . . . 5810 1 391 . 1 1 67 67 LEU CA C 13 54.091 0.1 . 1 . . . . . . . . 5810 1 392 . 1 1 67 67 LEU CB C 13 46.495 0.1 . 1 . . . . . . . . 5810 1 393 . 1 1 67 67 LEU H H 1 9.658 0.02 . 1 . . . . . . . . 5810 1 394 . 1 1 67 67 LEU HA H 1 5.463 0.02 . 1 . . . . . . . . 5810 1 395 . 1 1 67 67 LEU N N 15 127.076 0.05 . 1 . . . . . . . . 5810 1 396 . 1 1 68 68 TYR CA C 13 56.682 0.1 . 1 . . . . . . . . 5810 1 397 . 1 1 68 68 TYR CB C 13 42.673 0.1 . 1 . . . . . . . . 5810 1 398 . 1 1 68 68 TYR H H 1 9.009 0.02 . 1 . . . . . . . . 5810 1 399 . 1 1 68 68 TYR HA H 1 5.705 0.02 . 1 . . . . . . . . 5810 1 400 . 1 1 68 68 TYR HB2 H 1 2.948 0.05 . 2 . . . . . . . . 5810 1 401 . 1 1 68 68 TYR HB3 H 1 3.099 0.05 . 2 . . . . . . . . 5810 1 402 . 1 1 68 68 TYR HD1 H 1 6.971 0.05 . 1 . . . . . . . . 5810 1 403 . 1 1 68 68 TYR HE1 H 1 6.739 0.05 . 1 . . . . . . . . 5810 1 404 . 1 1 68 68 TYR N N 15 119.106 0.05 . 1 . . . . . . . . 5810 1 405 . 1 1 69 69 ASN CA C 13 54.370 0.1 . 1 . . . . . . . . 5810 1 406 . 1 1 69 69 ASN CB C 13 41.066 0.1 . 1 . . . . . . . . 5810 1 407 . 1 1 69 69 ASN H H 1 8.496 0.02 . 1 . . . . . . . . 5810 1 408 . 1 1 69 69 ASN HA H 1 4.213 0.02 . 1 . . . . . . . . 5810 1 409 . 1 1 69 69 ASN HB2 H 1 2.261 0.05 . 2 . . . . . . . . 5810 1 410 . 1 1 69 69 ASN HB3 H 1 3.598 0.05 . 2 . . . . . . . . 5810 1 411 . 1 1 69 69 ASN HD21 H 1 7.362 0.05 . 2 . . . . . . . . 5810 1 412 . 1 1 69 69 ASN HD22 H 1 6.246 0.05 . 2 . . . . . . . . 5810 1 413 . 1 1 69 69 ASN N N 15 123.256 0.05 . 1 . . . . . . . . 5810 1 414 . 1 1 70 70 LYS CA C 13 60.079 0.1 . 1 . . . . . . . . 5810 1 415 . 1 1 70 70 LYS CB C 13 33.631 0.1 . 1 . . . . . . . . 5810 1 416 . 1 1 70 70 LYS H H 1 8.902 0.02 . 1 . . . . . . . . 5810 1 417 . 1 1 70 70 LYS HA H 1 3.864 0.02 . 1 . . . . . . . . 5810 1 418 . 1 1 70 70 LYS N N 15 127.076 0.05 . 1 . . . . . . . . 5810 1 419 . 1 1 71 71 ASN CA C 13 54.850 0.1 . 1 . . . . . . . . 5810 1 420 . 1 1 71 71 ASN CB C 13 40.667 0.1 . 1 . . . . . . . . 5810 1 421 . 1 1 71 71 ASN H H 1 8.448 0.02 . 1 . . . . . . . . 5810 1 422 . 1 1 71 71 ASN HA H 1 4.743 0.02 . 1 . . . . . . . . 5810 1 423 . 1 1 71 71 ASN HB2 H 1 2.672 0.05 . 2 . . . . . . . . 5810 1 424 . 1 1 71 71 ASN HB3 H 1 2.824 0.05 . 2 . . . . . . . . 5810 1 425 . 1 1 71 71 ASN HD21 H 1 7.764 0.05 . 2 . . . . . . . . 5810 1 426 . 1 1 71 71 ASN HD22 H 1 7.141 0.05 . 2 . . . . . . . . 5810 1 427 . 1 1 71 71 ASN N N 15 116.574 0.05 . 1 . . . . . . . . 5810 1 428 . 1 1 72 72 ASN CA C 13 53.859 0.1 . 1 . . . . . . . . 5810 1 429 . 1 1 72 72 ASN CB C 13 38.676 0.1 . 1 . . . . . . . . 5810 1 430 . 1 1 72 72 ASN H H 1 7.624 0.02 . 1 . . . . . . . . 5810 1 431 . 1 1 72 72 ASN HA H 1 4.707 0.02 . 1 . . . . . . . . 5810 1 432 . 1 1 72 72 ASN N N 15 118.56 0.05 . 1 . . . . . . . . 5810 1 433 . 1 1 73 73 SER CA C 13 61.559 0.1 . 1 . . . . . . . . 5810 1 434 . 1 1 73 73 SER CB C 13 64.437 0.1 . 1 . . . . . . . . 5810 1 435 . 1 1 73 73 SER H H 1 8.833 0.02 . 1 . . . . . . . . 5810 1 436 . 1 1 73 73 SER N N 15 120.23 0.05 . 1 . . . . . . . . 5810 1 437 . 1 1 74 74 SER CA C 13 60.950 0.1 . 1 . . . . . . . . 5810 1 438 . 1 1 74 74 SER CB C 13 64.885 0.1 . 1 . . . . . . . . 5810 1 439 . 1 1 74 74 SER H H 1 8.054 0.02 . 1 . . . . . . . . 5810 1 440 . 1 1 74 74 SER HA H 1 4.512 0.02 . 1 . . . . . . . . 5810 1 441 . 1 1 74 74 SER HB2 H 1 3.971 0.05 . 2 . . . . . . . . 5810 1 442 . 1 1 74 74 SER HB3 H 1 4.02 0.05 . 2 . . . . . . . . 5810 1 443 . 1 1 74 74 SER N N 15 116.899 0.05 . 1 . . . . . . . . 5810 1 444 . 1 1 75 75 ILE H H 1 7.771 0.02 . 1 . . . . . . . . 5810 1 445 . 1 1 75 75 ILE HA H 1 4.808 0.02 . 1 . . . . . . . . 5810 1 446 . 1 1 75 75 ILE N N 15 122.434 0.05 . 1 . . . . . . . . 5810 1 447 . 1 1 76 76 VAL CA C 13 61.990 0.1 . 1 . . . . . . . . 5810 1 448 . 1 1 76 76 VAL CB C 13 36.957 0.1 . 1 . . . . . . . . 5810 1 449 . 1 1 76 76 VAL H H 1 8.43 0.02 . 1 . . . . . . . . 5810 1 450 . 1 1 76 76 VAL HA H 1 4.867 0.02 . 1 . . . . . . . . 5810 1 451 . 1 1 76 76 VAL HG11 H 1 0.93 0.05 . 2 . . . . . . . . 5810 1 452 . 1 1 76 76 VAL HG12 H 1 0.93 0.05 . 2 . . . . . . . . 5810 1 453 . 1 1 76 76 VAL HG13 H 1 0.93 0.05 . 2 . . . . . . . . 5810 1 454 . 1 1 76 76 VAL HG21 H 1 0.842 0.05 . 2 . . . . . . . . 5810 1 455 . 1 1 76 76 VAL HG22 H 1 0.842 0.05 . 2 . . . . . . . . 5810 1 456 . 1 1 76 76 VAL HG23 H 1 0.842 0.05 . 2 . . . . . . . . 5810 1 457 . 1 1 76 76 VAL N N 15 128.369 0.05 . 1 . . . . . . . . 5810 1 458 . 1 1 77 77 ILE H H 1 8.938 0.02 . 1 . . . . . . . . 5810 1 459 . 1 1 77 77 ILE HA H 1 4.902 0.02 . 1 . . . . . . . . 5810 1 460 . 1 1 77 77 ILE N N 15 125.715 0.05 . 1 . . . . . . . . 5810 1 461 . 1 1 78 78 GLU CA C 13 56.473 0.1 . 1 . . . . . . . . 5810 1 462 . 1 1 78 78 GLU CB C 13 33.175 0.1 . 1 . . . . . . . . 5810 1 463 . 1 1 78 78 GLU H H 1 8.912 0.02 . 1 . . . . . . . . 5810 1 464 . 1 1 78 78 GLU HA H 1 4.885 0.02 . 1 . . . . . . . . 5810 1 465 . 1 1 78 78 GLU N N 15 128.253 0.05 . 1 . . . . . . . . 5810 1 466 . 1 1 79 79 ILE CA C 13 61.803 0.1 . 1 . . . . . . . . 5810 1 467 . 1 1 79 79 ILE CB C 13 41.419 0.1 . 1 . . . . . . . . 5810 1 468 . 1 1 79 79 ILE H H 1 8.986 0.02 . 1 . . . . . . . . 5810 1 469 . 1 1 79 79 ILE HA H 1 4.718 0.02 . 1 . . . . . . . . 5810 1 470 . 1 1 79 79 ILE HB H 1 1.395 0.05 . 1 . . . . . . . . 5810 1 471 . 1 1 79 79 ILE HD11 H 1 0.479 0.05 . 1 . . . . . . . . 5810 1 472 . 1 1 79 79 ILE HD12 H 1 0.479 0.05 . 1 . . . . . . . . 5810 1 473 . 1 1 79 79 ILE HD13 H 1 0.479 0.05 . 1 . . . . . . . . 5810 1 474 . 1 1 79 79 ILE HG12 H 1 1.638 0.05 . 1 . . . . . . . . 5810 1 475 . 1 1 79 79 ILE HG21 H 1 0.213 0.05 . 1 . . . . . . . . 5810 1 476 . 1 1 79 79 ILE HG22 H 1 0.213 0.05 . 1 . . . . . . . . 5810 1 477 . 1 1 79 79 ILE HG23 H 1 0.213 0.05 . 1 . . . . . . . . 5810 1 478 . 1 1 79 79 ILE N N 15 126.7 0.05 . 1 . . . . . . . . 5810 1 479 . 1 1 80 80 PHE CA C 13 56.785 0.1 . 1 . . . . . . . . 5810 1 480 . 1 1 80 80 PHE CB C 13 42.138 0.1 . 1 . . . . . . . . 5810 1 481 . 1 1 80 80 PHE H H 1 9.371 0.02 . 1 . . . . . . . . 5810 1 482 . 1 1 80 80 PHE HA H 1 5.502 0.02 . 1 . . . . . . . . 5810 1 483 . 1 1 80 80 PHE HB2 H 1 3.051 0.05 . 2 . . . . . . . . 5810 1 484 . 1 1 80 80 PHE HB3 H 1 3.104 0.05 . 2 . . . . . . . . 5810 1 485 . 1 1 80 80 PHE HD1 H 1 7.313 0.05 . 1 . . . . . . . . 5810 1 486 . 1 1 80 80 PHE HE1 H 1 7.257 0.05 . 1 . . . . . . . . 5810 1 487 . 1 1 80 80 PHE HZ H 1 7.209 0.05 . 1 . . . . . . . . 5810 1 488 . 1 1 80 80 PHE N N 15 128.436 0.05 . 1 . . . . . . . . 5810 1 489 . 1 1 81 81 ILE H H 1 8.55 0.02 . 1 . . . . . . . . 5810 1 490 . 1 1 81 81 ILE HA H 1 4.737 0.02 . 1 . . . . . . . . 5810 1 491 . 1 1 81 81 ILE HB H 1 0.829 0.05 . 1 . . . . . . . . 5810 1 492 . 1 1 81 81 ILE HD11 H 1 0.378 0.05 . 1 . . . . . . . . 5810 1 493 . 1 1 81 81 ILE HD12 H 1 0.378 0.05 . 1 . . . . . . . . 5810 1 494 . 1 1 81 81 ILE HD13 H 1 0.378 0.05 . 1 . . . . . . . . 5810 1 495 . 1 1 81 81 ILE HG12 H 1 1.584 0.05 . 1 . . . . . . . . 5810 1 496 . 1 1 81 81 ILE HG21 H 1 0.595 0.05 . 1 . . . . . . . . 5810 1 497 . 1 1 81 81 ILE HG22 H 1 0.595 0.05 . 1 . . . . . . . . 5810 1 498 . 1 1 81 81 ILE HG23 H 1 0.595 0.05 . 1 . . . . . . . . 5810 1 499 . 1 1 81 81 ILE N N 15 124.229 0.05 . 1 . . . . . . . . 5810 1 500 . 1 1 83 83 ASN H H 1 7.87 0.02 . 1 . . . . . . . . 5810 1 501 . 1 1 83 83 ASN HA H 1 4.696 0.02 . 1 . . . . . . . . 5810 1 502 . 1 1 83 83 ASN HB3 H 1 3.121 0.05 . 2 . . . . . . . . 5810 1 503 . 1 1 83 83 ASN HB2 H 1 2.954 0.05 . 2 . . . . . . . . 5810 1 504 . 1 1 83 83 ASN N N 15 113.377 0.05 . 1 . . . . . . . . 5810 1 505 . 1 1 84 84 ASP H H 1 8.223 0.02 . 1 . . . . . . . . 5810 1 506 . 1 1 84 84 ASP HA H 1 4.334 0.02 . 1 . . . . . . . . 5810 1 507 . 1 1 84 84 ASP N N 15 114.7 0.05 . 1 . . . . . . . . 5810 1 508 . 1 1 85 85 ASN CA C 13 53.834 0.1 . 1 . . . . . . . . 5810 1 509 . 1 1 85 85 ASN CB C 13 41.714 0.1 . 1 . . . . . . . . 5810 1 510 . 1 1 85 85 ASN H H 1 8.532 0.02 . 1 . . . . . . . . 5810 1 511 . 1 1 85 85 ASN HA H 1 5.019 0.02 . 1 . . . . . . . . 5810 1 512 . 1 1 85 85 ASN HB2 H 1 2.761 0.05 . 2 . . . . . . . . 5810 1 513 . 1 1 85 85 ASN HB3 H 1 2.965 0.05 . 2 . . . . . . . . 5810 1 514 . 1 1 85 85 ASN N N 15 114.425 0.05 . 1 . . . . . . . . 5810 1 515 . 1 1 86 86 LYS H H 1 7.785 0.02 . 1 . . . . . . . . 5810 1 516 . 1 1 86 86 LYS HA H 1 5.602 0.02 . 1 . . . . . . . . 5810 1 517 . 1 1 86 86 LYS N N 15 125.597 0.05 . 1 . . . . . . . . 5810 1 518 . 1 1 87 87 ILE CA C 13 60.167 0.1 . 1 . . . . . . . . 5810 1 519 . 1 1 87 87 ILE CB C 13 42.914 0.1 . 1 . . . . . . . . 5810 1 520 . 1 1 87 87 ILE H H 1 8.437 0.02 . 1 . . . . . . . . 5810 1 521 . 1 1 87 87 ILE HA H 1 5.231 0.02 . 1 . . . . . . . . 5810 1 522 . 1 1 87 87 ILE HB H 1 1.414 0.05 . 1 . . . . . . . . 5810 1 523 . 1 1 87 87 ILE HD11 H 1 -0.521 0.05 . 1 . . . . . . . . 5810 1 524 . 1 1 87 87 ILE HD12 H 1 -0.521 0.05 . 1 . . . . . . . . 5810 1 525 . 1 1 87 87 ILE HD13 H 1 -0.521 0.05 . 1 . . . . . . . . 5810 1 526 . 1 1 87 87 ILE HG12 H 1 0.216 0.05 . 1 . . . . . . . . 5810 1 527 . 1 1 87 87 ILE HG21 H 1 0.959 0.05 . 1 . . . . . . . . 5810 1 528 . 1 1 87 87 ILE HG22 H 1 0.959 0.05 . 1 . . . . . . . . 5810 1 529 . 1 1 87 87 ILE HG23 H 1 0.959 0.05 . 1 . . . . . . . . 5810 1 530 . 1 1 87 87 ILE N N 15 115.18 0.05 . 1 . . . . . . . . 5810 1 531 . 1 1 88 88 LEU HA H 1 5.541 0.02 . 1 . . . . . . . . 5810 1 532 . 1 1 89 89 LEU CA C 13 55.562 0.1 . 1 . . . . . . . . 5810 1 533 . 1 1 89 89 LEU CB C 13 48.182 0.1 . 1 . . . . . . . . 5810 1 534 . 1 1 89 89 LEU H H 1 9.669 0.02 . 1 . . . . . . . . 5810 1 535 . 1 1 89 89 LEU HA H 1 5.394 0.02 . 1 . . . . . . . . 5810 1 536 . 1 1 89 89 LEU N N 15 127.09 0.05 . 1 . . . . . . . . 5810 1 537 . 1 1 90 90 THR CA C 13 63.109 0.1 . 1 . . . . . . . . 5810 1 538 . 1 1 90 90 THR CB C 13 72.840 0.1 . 1 . . . . . . . . 5810 1 539 . 1 1 90 90 THR H H 1 8.946 0.02 . 1 . . . . . . . . 5810 1 540 . 1 1 90 90 THR HA H 1 4.69 0.02 . 1 . . . . . . . . 5810 1 541 . 1 1 90 90 THR HB H 1 3.951 0.05 . 1 . . . . . . . . 5810 1 542 . 1 1 90 90 THR HG21 H 1 1.143 0.05 . 1 . . . . . . . . 5810 1 543 . 1 1 90 90 THR HG22 H 1 1.143 0.05 . 1 . . . . . . . . 5810 1 544 . 1 1 90 90 THR HG23 H 1 1.143 0.05 . 1 . . . . . . . . 5810 1 545 . 1 1 90 90 THR N N 15 121.368 0.05 . 1 . . . . . . . . 5810 1 546 . 1 1 91 91 ILE CA C 13 62.406 0.1 . 1 . . . . . . . . 5810 1 547 . 1 1 91 91 ILE CB C 13 39.628 0.1 . 1 . . . . . . . . 5810 1 548 . 1 1 91 91 ILE H H 1 8.894 0.02 . 1 . . . . . . . . 5810 1 549 . 1 1 91 91 ILE HA H 1 4.506 0.02 . 1 . . . . . . . . 5810 1 550 . 1 1 91 91 ILE N N 15 128.437 0.05 . 1 . . . . . . . . 5810 1 551 . 1 1 92 92 MET CA C 13 55.961 0.1 . 1 . . . . . . . . 5810 1 552 . 1 1 92 92 MET CB C 13 35.782 0.1 . 1 . . . . . . . . 5810 1 553 . 1 1 92 92 MET H H 1 9.349 0.02 . 1 . . . . . . . . 5810 1 554 . 1 1 92 92 MET HA H 1 4.75 0.02 . 1 . . . . . . . . 5810 1 555 . 1 1 92 92 MET HB2 H 1 2.396 0.05 . 2 . . . . . . . . 5810 1 556 . 1 1 92 92 MET HB3 H 1 2.498 0.05 . 2 . . . . . . . . 5810 1 557 . 1 1 92 92 MET HG2 H 1 2.034 0.05 . 2 . . . . . . . . 5810 1 558 . 1 1 92 92 MET HG3 H 1 2.102 0.05 . 2 . . . . . . . . 5810 1 559 . 1 1 92 92 MET N N 15 128.751 0.05 . 1 . . . . . . . . 5810 1 560 . 1 1 93 93 ASN CA C 13 52.644 0.1 . 1 . . . . . . . . 5810 1 561 . 1 1 93 93 ASN CB C 13 40.523 0.1 . 1 . . . . . . . . 5810 1 562 . 1 1 93 93 ASN H H 1 8.415 0.02 . 1 . . . . . . . . 5810 1 563 . 1 1 93 93 ASN HA H 1 5.431 0.02 . 1 . . . . . . . . 5810 1 564 . 1 1 93 93 ASN HB2 H 1 2.703 0.05 . 2 . . . . . . . . 5810 1 565 . 1 1 93 93 ASN HB3 H 1 2.949 0.05 . 2 . . . . . . . . 5810 1 566 . 1 1 93 93 ASN N N 15 121.095 0.05 . 1 . . . . . . . . 5810 1 567 . 1 1 94 94 THR CA C 13 65.468 0.1 . 1 . . . . . . . . 5810 1 568 . 1 1 94 94 THR CB C 13 70.082 0.1 . 1 . . . . . . . . 5810 1 569 . 1 1 94 94 THR H H 1 9.221 0.02 . 1 . . . . . . . . 5810 1 570 . 1 1 94 94 THR HA H 1 4.135 0.02 . 1 . . . . . . . . 5810 1 571 . 1 1 94 94 THR HB H 1 4.152 0.05 . 1 . . . . . . . . 5810 1 572 . 1 1 94 94 THR HG21 H 1 1.311 0.05 . 1 . . . . . . . . 5810 1 573 . 1 1 94 94 THR HG22 H 1 1.311 0.05 . 1 . . . . . . . . 5810 1 574 . 1 1 94 94 THR HG23 H 1 1.311 0.05 . 1 . . . . . . . . 5810 1 575 . 1 1 94 94 THR N N 15 117.327 0.05 . 1 . . . . . . . . 5810 1 576 . 1 1 95 95 GLU H H 1 8.323 0.02 . 1 . . . . . . . . 5810 1 577 . 1 1 95 95 GLU HA H 1 4.316 0.02 . 1 . . . . . . . . 5810 1 578 . 1 1 95 95 GLU N N 15 121.402 0.05 . 1 . . . . . . . . 5810 1 579 . 1 1 96 96 ALA CA C 13 52.995 0.1 . 1 . . . . . . . . 5810 1 580 . 1 1 96 96 ALA CB C 13 20.278 0.1 . 1 . . . . . . . . 5810 1 581 . 1 1 96 96 ALA H H 1 7.781 0.02 . 1 . . . . . . . . 5810 1 582 . 1 1 96 96 ALA HA H 1 4.412 0.02 . 1 . . . . . . . . 5810 1 583 . 1 1 96 96 ALA N N 15 124.127 0.05 . 1 . . . . . . . . 5810 1 584 . 1 1 97 97 LEU H H 1 8.22 0.02 . 1 . . . . . . . . 5810 1 585 . 1 1 97 97 LEU HA H 1 4.307 0.02 . 1 . . . . . . . . 5810 1 586 . 1 1 97 97 LEU N N 15 121.585 0.05 . 1 . . . . . . . . 5810 1 587 . 1 1 98 98 GLY H H 1 8.246 0.02 . 1 . . . . . . . . 5810 1 588 . 1 1 98 98 GLY HA2 H 1 4.056 0.02 . 1 . . . . . . . . 5810 1 589 . 1 1 98 98 GLY N N 15 110.023 0.05 . 1 . . . . . . . . 5810 1 590 . 1 1 99 99 THR CA C 13 62.957 0.1 . 1 . . . . . . . . 5810 1 591 . 1 1 99 99 THR CB C 13 71.776 0.1 . 1 . . . . . . . . 5810 1 592 . 1 1 99 99 THR H H 1 8.238 0.02 . 1 . . . . . . . . 5810 1 593 . 1 1 99 99 THR N N 15 115.852 0.05 . 1 . . . . . . . . 5810 1 594 . 1 1 100 100 SER H H 1 8.614 0.02 . 1 . . . . . . . . 5810 1 595 . 1 1 100 100 SER HA H 1 4.897 0.02 . 1 . . . . . . . . 5810 1 596 . 1 1 100 100 SER HB2 H 1 4.028 0.05 . 2 . . . . . . . . 5810 1 597 . 1 1 100 100 SER HB3 H 1 4.158 0.05 . 2 . . . . . . . . 5810 1 598 . 1 1 100 100 SER N N 15 123.02 0.05 . 1 . . . . . . . . 5810 1 599 . 1 1 101 101 PRO CA C 13 64.061 0.1 . 1 . . . . . . . . 5810 1 600 . 1 1 101 101 PRO CB C 13 33.135 0.1 . 1 . . . . . . . . 5810 1 601 . 1 1 102 102 ARG CA C 13 57.200 0.1 . 1 . . . . . . . . 5810 1 602 . 1 1 102 102 ARG CB C 13 31.497 0.1 . 1 . . . . . . . . 5810 1 603 . 1 1 102 102 ARG H H 1 8.394 0.02 . 1 . . . . . . . . 5810 1 604 . 1 1 102 102 ARG HA H 1 4.664 0.02 . 1 . . . . . . . . 5810 1 605 . 1 1 102 102 ARG N N 15 123.223 0.05 . 1 . . . . . . . . 5810 1 606 . 1 1 103 103 MET CA C 13 56.513 0.1 . 1 . . . . . . . . 5810 1 607 . 1 1 103 103 MET CB C 13 37.908 0.1 . 1 . . . . . . . . 5810 1 608 . 1 1 103 103 MET H H 1 9.262 0.02 . 1 . . . . . . . . 5810 1 609 . 1 1 103 103 MET HA H 1 4.666 0.02 . 1 . . . . . . . . 5810 1 610 . 1 1 103 103 MET HB2 H 1 2.326 0.05 . 2 . . . . . . . . 5810 1 611 . 1 1 103 103 MET HB3 H 1 2.641 0.05 . 2 . . . . . . . . 5810 1 612 . 1 1 103 103 MET HG2 H 1 1.975 0.05 . 2 . . . . . . . . 5810 1 613 . 1 1 103 103 MET HG3 H 1 2.24 0.05 . 2 . . . . . . . . 5810 1 614 . 1 1 103 103 MET N N 15 138.547 0.05 . 1 . . . . . . . . 5810 1 615 . 1 1 104 104 THR CA C 13 64.422 0.1 . 1 . . . . . . . . 5810 1 616 . 1 1 104 104 THR CB C 13 70.805 0.1 . 1 . . . . . . . . 5810 1 617 . 1 1 104 104 THR H H 1 8.638 0.02 . 1 . . . . . . . . 5810 1 618 . 1 1 104 104 THR HA H 1 5.151 0.02 . 1 . . . . . . . . 5810 1 619 . 1 1 104 104 THR HB H 1 3.885 0.05 . 1 . . . . . . . . 5810 1 620 . 1 1 104 104 THR HG21 H 1 1.163 0.05 . 1 . . . . . . . . 5810 1 621 . 1 1 104 104 THR HG22 H 1 1.163 0.05 . 1 . . . . . . . . 5810 1 622 . 1 1 104 104 THR HG23 H 1 1.163 0.05 . 1 . . . . . . . . 5810 1 623 . 1 1 104 104 THR N N 15 120.458 0.05 . 1 . . . . . . . . 5810 1 624 . 1 1 105 105 PHE CA C 13 58.014 0.1 . 1 . . . . . . . . 5810 1 625 . 1 1 105 105 PHE CB C 13 45.134 0.1 . 1 . . . . . . . . 5810 1 626 . 1 1 105 105 PHE H H 1 9.521 0.02 . 1 . . . . . . . . 5810 1 627 . 1 1 105 105 PHE HA H 1 5.284 0.02 . 1 . . . . . . . . 5810 1 628 . 1 1 105 105 PHE HB2 H 1 2.879 0.05 . 2 . . . . . . . . 5810 1 629 . 1 1 105 105 PHE HB3 H 1 3.324 0.05 . 2 . . . . . . . . 5810 1 630 . 1 1 105 105 PHE HD1 H 1 6.895 0.05 . 1 . . . . . . . . 5810 1 631 . 1 1 105 105 PHE HE1 H 1 7.524 0.05 . 1 . . . . . . . . 5810 1 632 . 1 1 105 105 PHE HZ H 1 7.483 0.05 . 1 . . . . . . . . 5810 1 633 . 1 1 105 105 PHE N N 15 127.697 0.05 . 1 . . . . . . . . 5810 1 634 . 1 1 106 106 ILE CA C 13 60.301 0.1 . 1 . . . . . . . . 5810 1 635 . 1 1 106 106 ILE CB C 13 42.468 0.1 . 1 . . . . . . . . 5810 1 636 . 1 1 106 106 ILE H H 1 9.675 0.02 . 1 . . . . . . . . 5810 1 637 . 1 1 106 106 ILE HA H 1 5.522 0.02 . 1 . . . . . . . . 5810 1 638 . 1 1 106 106 ILE N N 15 118.43 0.05 . 1 . . . . . . . . 5810 1 639 . 1 1 107 107 LYS CA C 13 57.958 0.1 . 1 . . . . . . . . 5810 1 640 . 1 1 107 107 LYS CB C 13 33.912 0.1 . 1 . . . . . . . . 5810 1 641 . 1 1 107 107 LYS H H 1 7.782 0.02 . 1 . . . . . . . . 5810 1 642 . 1 1 107 107 LYS HA H 1 3.685 0.02 . 1 . . . . . . . . 5810 1 643 . 1 1 107 107 LYS HB2 H 1 0.488 0.05 . 2 . . . . . . . . 5810 1 644 . 1 1 107 107 LYS HB3 H 1 1.256 0.05 . 2 . . . . . . . . 5810 1 645 . 1 1 107 107 LYS HD2 H 1 0.26 0.05 . 1 . . . . . . . . 5810 1 646 . 1 1 107 107 LYS HG2 H 1 0.827 0.05 . 1 . . . . . . . . 5810 1 647 . 1 1 107 107 LYS N N 15 128.851 0.05 . 1 . . . . . . . . 5810 1 648 . 1 1 108 108 HIS CA C 13 57.116 0.1 . 1 . . . . . . . . 5810 1 649 . 1 1 108 108 HIS CB C 13 31.903 0.1 . 1 . . . . . . . . 5810 1 650 . 1 1 108 108 HIS H H 1 8.729 0.02 . 1 . . . . . . . . 5810 1 651 . 1 1 108 108 HIS HA H 1 4.616 0.02 . 1 . . . . . . . . 5810 1 652 . 1 1 108 108 HIS HB2 H 1 2.658 0.05 . 2 . . . . . . . . 5810 1 653 . 1 1 108 108 HIS HB3 H 1 2.909 0.05 . 2 . . . . . . . . 5810 1 654 . 1 1 108 108 HIS N N 15 125.825 0.05 . 1 . . . . . . . . 5810 1 655 . 1 1 109 109 LYS H H 1 7.8 0.02 . 1 . . . . . . . . 5810 1 656 . 1 1 109 109 LYS HA H 1 4.023 0.02 . 1 . . . . . . . . 5810 1 657 . 1 1 109 109 LYS HB3 H 1 1.602 0.05 . 1 . . . . . . . . 5810 1 658 . 1 1 109 109 LYS HD2 H 1 1.698 0.05 . 1 . . . . . . . . 5810 1 659 . 1 1 109 109 LYS HE2 H 1 2.919 0.05 . 1 . . . . . . . . 5810 1 660 . 1 1 109 109 LYS HG2 H 1 1.269 0.05 . 1 . . . . . . . . 5810 1 661 . 1 1 109 109 LYS N N 15 128.851 0.05 . 1 . . . . . . . . 5810 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_set_1 _Coupling_constant_list.Entry_ID 5810 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $condition_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample1 . 5810 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 4 4 GLU H . . . . 1 1 4 4 GLU HA . . . 7.5 . . 1.5 . . . . . . . . . . . 5810 1 2 3JHNHA . 1 1 5 5 GLN H . . . . 1 1 5 5 GLN HA . . . 7.7 . . 1.5 . . . . . . . . . . . 5810 1 3 3JHNHA . 1 1 6 6 PHE H . . . . 1 1 6 6 PHE HA . . . 7.4 . . 1.5 . . . . . . . . . . . 5810 1 4 3JHNHA . 1 1 7 7 GLU H . . . . 1 1 7 7 GLU HA . . . 8.0 . . 1.5 . . . . . . . . . . . 5810 1 5 3JHNHA . 1 1 8 8 LEU H . . . . 1 1 8 8 LEU HA . . . 7.5 . . 1.5 . . . . . . . . . . . 5810 1 6 3JHNHA . 1 1 9 9 PHE H . . . . 1 1 9 9 PHE HA . . . 8.5 . . 1.5 . . . . . . . . . . . 5810 1 7 3JHNHA . 1 1 10 10 SER H . . . . 1 1 10 10 SER HA . . . 7.8 . . 1.5 . . . . . . . . . . . 5810 1 8 3JHNHA . 1 1 11 11 ILE H . . . . 1 1 11 11 ILE HA . . . 7.8 . . 1.5 . . . . . . . . . . . 5810 1 9 3JHNHA . 1 1 12 12 ASP H . . . . 1 1 12 12 ASP HA . . . 5.6 . . 1.5 . . . . . . . . . . . 5810 1 10 3JHNHA . 1 1 13 13 LYS H . . . . 1 1 13 13 LYS HA . . . 3.6 . . 1.5 . . . . . . . . . . . 5810 1 11 3JHNHA . 1 1 14 14 PHE H . . . . 1 1 14 14 PHE HA . . . 7.1 . . 1.5 . . . . . . . . . . . 5810 1 12 3JHNHA . 1 1 15 15 LYS H . . . . 1 1 15 15 LYS HA . . . 8.5 . . 1.5 . . . . . . . . . . . 5810 1 13 3JHNHA . 1 1 16 16 CYS H . . . . 1 1 16 16 CYS HA . . . 7.7 . . 1.5 . . . . . . . . . . . 5810 1 14 3JHNHA . 1 1 20 20 ALA H . . . . 1 1 20 20 ALA HA . . . 5.8 . . 1.5 . . . . . . . . . . . 5810 1 15 3JHNHA . 1 1 21 21 LYS H . . . . 1 1 21 21 LYS HA . . . 2.7 . . 1.5 . . . . . . . . . . . 5810 1 16 3JHNHA . 1 1 22 22 TYR H . . . . 1 1 22 22 TYR HA . . . 3.1 . . 1.5 . . . . . . . . . . . 5810 1 17 3JHNHA . 1 1 23 23 TYR H . . . . 1 1 23 23 TYR HA . . . 6.2 . . 1.5 . . . . . . . . . . . 5810 1 18 3JHNHA . 1 1 24 24 LEU H . . . . 1 1 24 24 LEU HA . . . 4.2 . . 1.5 . . . . . . . . . . . 5810 1 19 3JHNHA . 1 1 25 25 ASN H . . . . 1 1 25 25 ASN HA . . . 4.3 . . 1.5 . . . . . . . . . . . 5810 1 20 3JHNHA . 1 1 26 26 ILE H . . . . 1 1 26 26 ILE HA . . . 6.0 . . 1.5 . . . . . . . . . . . 5810 1 21 3JHNHA . 1 1 27 27 ILE H . . . . 1 1 27 27 ILE HA . . . 5.4 . . 1.5 . . . . . . . . . . . 5810 1 22 3JHNHA . 1 1 28 28 GLU H . . . . 1 1 28 28 GLU HA . . . 2.4 . . 1.5 . . . . . . . . . . . 5810 1 23 3JHNHA . 1 1 29 29 GLY H . . . . 1 1 29 29 GLY HA . . . 7.8 . . 1.5 . . . . . . . . . . . 5810 1 24 3JHNHA . 1 1 30 30 GLU H . . . . 1 1 30 30 GLU HA . . . 6.8 . . 1.5 . . . . . . . . . . . 5810 1 25 3JHNHA . 1 1 31 31 TRP H . . . . 1 1 31 31 TRP HA . . . 8.3 . . 1.5 . . . . . . . . . . . 5810 1 26 3JHNHA . 1 1 32 32 HIS H . . . . 1 1 32 32 HIS HA . . . 8.2 . . 1.5 . . . . . . . . . . . 5810 1 27 3JHNHA . 1 1 34 34 GLN H . . . . 1 1 34 34 GLN HA . . . 6.5 . . 1.5 . . . . . . . . . . . 5810 1 28 3JHNHA . 1 1 35 35 ASP H . . . . 1 1 35 35 ASP HA . . . 8.3 . . 1.5 . . . . . . . . . . . 5810 1 29 3JHNHA . 1 1 36 36 LEU H . . . . 1 1 36 36 LEU HA . . . 4.6 . . 1.5 . . . . . . . . . . . 5810 1 30 3JHNHA . 1 1 37 37 ASN H . . . . 1 1 37 37 ASN HA . . . 6.3 . . 1.5 . . . . . . . . . . . 5810 1 31 3JHNHA . 1 1 38 38 ASP H . . . . 1 1 38 38 ASP HA . . . 7.8 . . 1.5 . . . . . . . . . . . 5810 1 32 3JHNHA . 1 1 39 39 SER H . . . . 1 1 39 39 SER HA . . . 6.2 . . 1.5 . . . . . . . . . . . 5810 1 33 3JHNHA . 1 1 41 41 LEU H . . . . 1 1 41 41 LEU HA . . . 8.9 . . 1.5 . . . . . . . . . . . 5810 1 34 3JHNHA . 1 1 42 42 LYS H . . . . 1 1 42 42 LYS HA . . . 8.4 . . 1.5 . . . . . . . . . . . 5810 1 35 3JHNHA . 1 1 43 43 PHE H . . . . 1 1 43 43 PHE HA . . . 9.0 . . 1.5 . . . . . . . . . . . 5810 1 36 3JHNHA . 1 1 44 44 ILE H . . . . 1 1 44 44 ILE HA . . . 9.1 . . 1.5 . . . . . . . . . . . 5810 1 37 3JHNHA . 1 1 45 45 LEU H . . . . 1 1 45 45 LEU HA . . . 8.1 . . 1.5 . . . . . . . . . . . 5810 1 38 3JHNHA . 1 1 46 46 SER H . . . . 1 1 46 46 SER HA . . . 8.7 . . 1.5 . . . . . . . . . . . 5810 1 39 3JHNHA . 1 1 47 47 THR H . . . . 1 1 47 47 THR HA . . . 7.6 . . 1.5 . . . . . . . . . . . 5810 1 40 3JHNHA . 1 1 50 50 ASP H . . . . 1 1 50 50 ASP HA . . . 8.3 . . 1.5 . . . . . . . . . . . 5810 1 41 3JHNHA . 1 1 51 51 SER H . . . . 1 1 51 51 SER HA . . . 7.1 . . 1.5 . . . . . . . . . . . 5810 1 42 3JHNHA . 1 1 52 52 ASP H . . . . 1 1 52 52 ASP HA . . . 6.8 . . 1.5 . . . . . . . . . . . 5810 1 43 3JHNHA . 1 1 53 53 TYR H . . . . 1 1 53 53 TYR HA . . . 7.9 . . 1.5 . . . . . . . . . . . 5810 1 44 3JHNHA . 1 1 54 54 ILE H . . . . 1 1 54 54 ILE HA . . . 8.7 . . 1.5 . . . . . . . . . . . 5810 1 45 3JHNHA . 1 1 56 56 LYS H . . . . 1 1 56 56 LYS HA . . . 8.1 . . 1.5 . . . . . . . . . . . 5810 1 46 3JHNHA . 1 1 57 57 TYR H . . . . 1 1 57 57 TYR HA . . . 6.7 . . 1.5 . . . . . . . . . . . 5810 1 47 3JHNHA . 1 1 58 58 ILE H . . . . 1 1 58 58 ILE HA . . . 7.9 . . 1.5 . . . . . . . . . . . 5810 1 48 3JHNHA . 1 1 59 59 ASN H . . . . 1 1 59 59 ASN HA . . . 8.5 . . 1.5 . . . . . . . . . . . 5810 1 49 3JHNHA . 1 1 61 61 GLU H . . . . 1 1 61 61 GLU HA . . . 5.3 . . 1.5 . . . . . . . . . . . 5810 1 50 3JHNHA . 1 1 62 62 HIS H . . . . 1 1 62 62 HIS HA . . . 7.9 . . 1.5 . . . . . . . . . . . 5810 1 51 3JHNHA . 1 1 63 63 LYS H . . . . 1 1 63 63 LYS HA . . . 6.7 . . 1.5 . . . . . . . . . . . 5810 1 52 3JHNHA . 1 1 64 64 GLN H . . . . 1 1 64 64 GLN HA . . . 8.9 . . 1.5 . . . . . . . . . . . 5810 1 53 3JHNHA . 1 1 65 65 LEU H . . . . 1 1 65 65 LEU HA . . . 8.7 . . 1.5 . . . . . . . . . . . 5810 1 54 3JHNHA . 1 1 66 66 THR H . . . . 1 1 66 66 THR HA . . . 8.4 . . 1.5 . . . . . . . . . . . 5810 1 55 3JHNHA . 1 1 67 67 LEU H . . . . 1 1 67 67 LEU HA . . . 8.7 . . 1.5 . . . . . . . . . . . 5810 1 56 3JHNHA . 1 1 68 68 TYR H . . . . 1 1 68 68 TYR HA . . . 8.9 . . 1.5 . . . . . . . . . . . 5810 1 57 3JHNHA . 1 1 69 69 ASN H . . . . 1 1 69 69 ASN HA . . . 5.8 . . 1.5 . . . . . . . . . . . 5810 1 58 3JHNHA . 1 1 70 70 LYS H . . . . 1 1 70 70 LYS HA . . . 3.7 . . 1.5 . . . . . . . . . . . 5810 1 59 3JHNHA . 1 1 71 71 ASN H . . . . 1 1 71 71 ASN HA . . . 7.5 . . 1.5 . . . . . . . . . . . 5810 1 60 3JHNHA . 1 1 72 72 ASN H . . . . 1 1 72 72 ASN HA . . . 6.6 . . 1.5 . . . . . . . . . . . 5810 1 61 3JHNHA . 1 1 74 74 SER H . . . . 1 1 74 74 SER HA . . . 6.9 . . 1.5 . . . . . . . . . . . 5810 1 62 3JHNHA . 1 1 75 75 ILE H . . . . 1 1 75 75 ILE HA . . . 7.9 . . 1.5 . . . . . . . . . . . 5810 1 63 3JHNHA . 1 1 76 76 VAL H . . . . 1 1 76 76 VAL HA . . . 8.7 . . 1.5 . . . . . . . . . . . 5810 1 64 3JHNHA . 1 1 77 77 ILE H . . . . 1 1 77 77 ILE HA . . . 9.0 . . 1.5 . . . . . . . . . . . 5810 1 65 3JHNHA . 1 1 78 78 GLU H . . . . 1 1 78 78 GLU HA . . . 6.9 . . 1.5 . . . . . . . . . . . 5810 1 66 3JHNHA . 1 1 79 79 ILE H . . . . 1 1 79 79 ILE HA . . . 8.0 . . 1.5 . . . . . . . . . . . 5810 1 67 3JHNHA . 1 1 80 80 PHE H . . . . 1 1 80 80 PHE HA . . . 7.9 . . 1.5 . . . . . . . . . . . 5810 1 68 3JHNHA . 1 1 81 81 ILE H . . . . 1 1 81 81 ILE HA . . . 8.4 . . 1.5 . . . . . . . . . . . 5810 1 69 3JHNHA . 1 1 83 83 ASN H . . . . 1 1 83 83 ASN HA . . . 5.1 . . 1.5 . . . . . . . . . . . 5810 1 70 3JHNHA . 1 1 84 84 ASP H . . . . 1 1 84 84 ASP HA . . . 3.8 . . 1.5 . . . . . . . . . . . 5810 1 71 3JHNHA . 1 1 85 85 ASN H . . . . 1 1 85 85 ASN HA . . . 9.0 . . 1.5 . . . . . . . . . . . 5810 1 72 3JHNHA . 1 1 86 86 LYS H . . . . 1 1 86 86 LYS HA . . . 7.2 . . 1.5 . . . . . . . . . . . 5810 1 73 3JHNHA . 1 1 87 87 ILE H . . . . 1 1 87 87 ILE HA . . . 8.6 . . 1.5 . . . . . . . . . . . 5810 1 74 3JHNHA . 1 1 88 88 LEU H . . . . 1 1 88 88 LEU HA . . . 9.2 . . 1.5 . . . . . . . . . . . 5810 1 75 3JHNHA . 1 1 89 89 LEU H . . . . 1 1 89 89 LEU HA . . . 8.6 . . 1.5 . . . . . . . . . . . 5810 1 76 3JHNHA . 1 1 90 90 THR H . . . . 1 1 90 90 THR HA . . . 8.3 . . 1.5 . . . . . . . . . . . 5810 1 77 3JHNHA . 1 1 91 91 ILE H . . . . 1 1 91 91 ILE HA . . . 7.4 . . 1.5 . . . . . . . . . . . 5810 1 78 3JHNHA . 1 1 92 92 MET H . . . . 1 1 92 92 MET HA . . . 7.6 . . 1.5 . . . . . . . . . . . 5810 1 79 3JHNHA . 1 1 93 93 ASN H . . . . 1 1 93 93 ASN HA . . . 8.4 . . 1.5 . . . . . . . . . . . 5810 1 80 3JHNHA . 1 1 94 94 THR H . . . . 1 1 94 94 THR HA . . . 5.2 . . 1.5 . . . . . . . . . . . 5810 1 81 3JHNHA . 1 1 95 95 GLU H . . . . 1 1 95 95 GLU HA . . . 7.7 . . 1.5 . . . . . . . . . . . 5810 1 82 3JHNHA . 1 1 96 96 ALA H . . . . 1 1 96 96 ALA HA . . . 7.0 . . 1.5 . . . . . . . . . . . 5810 1 83 3JHNHA . 1 1 97 97 LEU H . . . . 1 1 97 97 LEU HA . . . 6.4 . . 1.5 . . . . . . . . . . . 5810 1 84 3JHNHA . 1 1 98 98 GLY H . . . . 1 1 98 98 GLY HA . . . 6.7 . . 1.5 . . . . . . . . . . . 5810 1 85 3JHNHA . 1 1 100 100 SER H . . . . 1 1 100 100 SER HA . . . 6.3 . . 1.5 . . . . . . . . . . . 5810 1 86 3JHNHA . 1 1 102 102 ARG H . . . . 1 1 102 102 ARG HA . . . 6.8 . . 1.5 . . . . . . . . . . . 5810 1 87 3JHNHA . 1 1 103 103 MET H . . . . 1 1 103 103 MET HA . . . 8.1 . . 1.5 . . . . . . . . . . . 5810 1 88 3JHNHA . 1 1 104 104 THR H . . . . 1 1 104 104 THR HA . . . 7.9 . . 1.5 . . . . . . . . . . . 5810 1 89 3JHNHA . 1 1 105 105 PHE H . . . . 1 1 105 105 PHE HA . . . 8.9 . . 1.5 . . . . . . . . . . . 5810 1 90 3JHNHA . 1 1 106 106 ILE H . . . . 1 1 106 106 ILE HA . . . 9.2 . . 1.5 . . . . . . . . . . . 5810 1 91 3JHNHA . 1 1 107 107 LYS H . . . . 1 1 107 107 LYS HA . . . 2.9 . . 1.5 . . . . . . . . . . . 5810 1 92 3JHNHA . 1 1 108 108 HIS H . . . . 1 1 108 108 HIS HA . . . 7.5 . . 1.5 . . . . . . . . . . . 5810 1 93 3JHNHA . 1 1 109 109 LYS H . . . . 1 1 109 109 LYS HA . . . 7.0 . . 1.5 . . . . . . . . . . . 5810 1 stop_ save_