data_19668 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19668 _Entry.Title ; NMR structure and chemical shift assignments for a3Y ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-12-10 _Entry.Accession_date 2013-12-10 _Entry.Last_release_date 2014-08-14 _Entry.Original_release_date 2014-08-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Starla Glover . D. . 19668 2 Christine Jorge . . . 19668 3 Li Liang . . . 19668 4 Kathleen Valentine . G. . 19668 5 Leif Hammarstrom . . . 19668 6 Cecilia Tommos . . . 19668 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19668 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'de novo protein' . 19668 'proton-coupled electron transfer' . 19668 'redox protein' . 19668 'three-helix bundle' . 19668 'tyrosine radical' . 19668 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19668 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 309 19668 '15N chemical shifts' 65 19668 '1H chemical shifts' 509 19668 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 . . 2014-08-14 2013-12-09 original author . 19668 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18703 'Chemical shift assignments of 2-mercaptophenol-a3C' 19668 BMRB 5356 'Chemical shift assignments for a3W' 19668 PDB 1LQ7 'Solution NMR structure of a3W' 19668 PDB 2LXY 'Solution NMR structure of 2-mercaptophenol-a3C' 19668 PDB 2mi7 'BMRB Entry Tracking System' 19668 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19668 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Backbone and sidechain chemical shift assignments for alpha3Y' _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Starla Glover . D. . 19668 1 2 Christine Jorge . . . 19668 1 3 Li Liang . . . 19668 1 4 Kathleen Valentine . G. . 19668 1 5 Leif Hammarstrom . . . 19668 1 6 Cecilia Tommos . . . 19668 1 stop_ save_ save_reference_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode reference_citation_1 _Citation.Entry_ID 19668 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/bi990609g _Citation.PubMed_ID 10413527 _Citation.Full_citation . _Citation.Title 'De novo proteins as models of radical enzymes' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 38 _Citation.Journal_issue 29 _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 9495 _Citation.Page_last 9507 _Citation.Year 1999 _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 Cecilia Tommos . . . 19668 2 2 Jack Skalicky . J. . 19668 2 3 Denis Pilloud . L. . 19668 2 4 'A. Joshua' Wand . . . 19668 2 5 'P. Leslie' Dutton . . . 19668 2 stop_ save_ save_reference_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode reference_citation_2 _Citation.Entry_ID 19668 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/ja0264201 _Citation.PubMed_ID 12224922 _Citation.Full_citation . _Citation.Title 'Structure of a de novo designed protein model of radical enzymes' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 124 _Citation.Journal_issue 37 _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 10952 _Citation.Page_last 10953 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Qing-Hong Dai . . . 19668 3 2 Cecilia Tommos . . . 19668 3 3 Ernesto Fuentes . J. . 19668 3 4 Margareta Blomberg . R.A. . 19668 3 5 'P. Leslie' Dutton . . . 19668 3 6 'A. Joshua' Wand . . . 19668 3 stop_ save_ save_reference_citation_3 _Citation.Sf_category citations _Citation.Sf_framecode reference_citation_3 _Citation.Entry_ID 19668 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/ja206876h _Citation.PubMed_ID 22011192 _Citation.Full_citation . _Citation.Title 'Electrochemical and structural properties of a protein system designed to generate tyrosine Pourbaix diagrams' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 133 _Citation.Journal_issue 44 _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 17786 _Citation.Page_last 17795 _Citation.Year 2011 _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 Melissa Martinez-Rivera . C. . 19668 4 2 Bruce Berry . W. . 19668 4 3 Kathleen Valentine . G. . 19668 4 4 Kristina Westerlund . . . 19668 4 5 Sam Hay . . . 19668 4 6 Cecilia Tommos . . . 19668 4 stop_ save_ save_reference_citation_4 _Citation.Sf_category citations _Citation.Sf_framecode reference_citation_4 _Citation.Entry_ID 19668 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1073/pnas.1112057109 _Citation.PubMed_ID 22675121 _Citation.Full_citation . _Citation.Title 'Reversible voltammograms and a Pourbaix diagram for a protein tyrosine radical' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 109 _Citation.Journal_issue 25 _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 9739 _Citation.Page_last 9743 _Citation.Year 2012 _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 Bruce Berry . W. . 19668 5 2 Melissa Martinez-Rivera . C. . 19668 5 3 Cecilia Tommos . . . 19668 5 stop_ save_ save_reference_citation_5 _Citation.Sf_category citations _Citation.Sf_framecode reference_citation_5 _Citation.Entry_ID 19668 _Citation.ID 6 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/bi301613p _Citation.PubMed_ID 23373469 _Citation.Full_citation . _Citation.Title 'Reversible phenol oxidation and reduction in the structurally well-defined 2-mercaptophenol-a3C protein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 52 _Citation.Journal_issue 8 _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 1409 _Citation.Page_last 1418 _Citation.Year 2013 _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 Cecilia Tommos . . . 19668 6 2 Kathleen Valentine . G. . 19668 6 3 Melissa Martinez-Rivera . C. . 19668 6 4 Li Liang . . . 19668 6 5 Veronica Moorman . R. . 19668 6 stop_ save_ save_reference_citation_6 _Citation.Sf_category citations _Citation.Sf_framecode reference_citation_6 _Citation.Entry_ID 19668 _Citation.ID 7 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/bi401494f _Citation.PubMed_ID 24228716 _Citation.Full_citation . _Citation.Title 'Formal reduction potential of 3,5-difluorotyrosine in a structured protein: Insight into multistep radical transfer' _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kanchana Ravichandran . R. . 19668 7 2 Li Liang . . . 19668 7 3 JoAnne Stubbe . . . 19668 7 4 Cecilia Tommos . . . 19668 7 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19668 _Assembly.ID 1 _Assembly.Name 'a3Y monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _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 a3Y 1 $a3Y A . yes native no no . . . 19668 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_a3Y _Entity.Sf_category entity _Entity.Sf_framecode a3Y _Entity.Entry_ID 19668 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name a3Y _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSRVKALEEKVKALEEKVKA LGGGGRIEELKKKYEELKKK IEELGGGGEVKKVEEEVKKL EEEIKKL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 67 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7539.946 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18703 . 2-mercaptophenol-alpha3C . . . . . 100.00 67 98.51 98.51 3.71e-27 . . . . 19668 1 2 no PDB 1LQ7 . "De Novo Designed Protein Model Of Radical Enzymes" . . . . . 98.51 67 98.48 100.00 4.18e-27 . . . . 19668 1 3 no PDB 2LXY . "Nmr Structure Of 2-mercaptophenol-alpha3c" . . . . . 100.00 67 98.51 98.51 3.71e-27 . . . . 19668 1 4 no PDB 2MI7 . "Solution Nmr Structure Of Alpha3y" . . . . . 100.00 67 100.00 100.00 2.40e-28 . . . . 19668 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 . 19668 1 2 . SER . 19668 1 3 . ARG . 19668 1 4 . VAL . 19668 1 5 . LYS . 19668 1 6 . ALA . 19668 1 7 . LEU . 19668 1 8 . GLU . 19668 1 9 . GLU . 19668 1 10 . LYS . 19668 1 11 . VAL . 19668 1 12 . LYS . 19668 1 13 . ALA . 19668 1 14 . LEU . 19668 1 15 . GLU . 19668 1 16 . GLU . 19668 1 17 . LYS . 19668 1 18 . VAL . 19668 1 19 . LYS . 19668 1 20 . ALA . 19668 1 21 . LEU . 19668 1 22 . GLY . 19668 1 23 . GLY . 19668 1 24 . GLY . 19668 1 25 . GLY . 19668 1 26 . ARG . 19668 1 27 . ILE . 19668 1 28 . GLU . 19668 1 29 . GLU . 19668 1 30 . LEU . 19668 1 31 . LYS . 19668 1 32 . LYS . 19668 1 33 . LYS . 19668 1 34 . TYR . 19668 1 35 . GLU . 19668 1 36 . GLU . 19668 1 37 . LEU . 19668 1 38 . LYS . 19668 1 39 . LYS . 19668 1 40 . LYS . 19668 1 41 . ILE . 19668 1 42 . GLU . 19668 1 43 . GLU . 19668 1 44 . LEU . 19668 1 45 . GLY . 19668 1 46 . GLY . 19668 1 47 . GLY . 19668 1 48 . GLY . 19668 1 49 . GLU . 19668 1 50 . VAL . 19668 1 51 . LYS . 19668 1 52 . LYS . 19668 1 53 . VAL . 19668 1 54 . GLU . 19668 1 55 . GLU . 19668 1 56 . GLU . 19668 1 57 . VAL . 19668 1 58 . LYS . 19668 1 59 . LYS . 19668 1 60 . LEU . 19668 1 61 . GLU . 19668 1 62 . GLU . 19668 1 63 . GLU . 19668 1 64 . ILE . 19668 1 65 . LYS . 19668 1 66 . LYS . 19668 1 67 . LEU . 19668 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 19668 1 . SER 2 2 19668 1 . ARG 3 3 19668 1 . VAL 4 4 19668 1 . LYS 5 5 19668 1 . ALA 6 6 19668 1 . LEU 7 7 19668 1 . GLU 8 8 19668 1 . GLU 9 9 19668 1 . LYS 10 10 19668 1 . VAL 11 11 19668 1 . LYS 12 12 19668 1 . ALA 13 13 19668 1 . LEU 14 14 19668 1 . GLU 15 15 19668 1 . GLU 16 16 19668 1 . LYS 17 17 19668 1 . VAL 18 18 19668 1 . LYS 19 19 19668 1 . ALA 20 20 19668 1 . LEU 21 21 19668 1 . GLY 22 22 19668 1 . GLY 23 23 19668 1 . GLY 24 24 19668 1 . GLY 25 25 19668 1 . ARG 26 26 19668 1 . ILE 27 27 19668 1 . GLU 28 28 19668 1 . GLU 29 29 19668 1 . LEU 30 30 19668 1 . LYS 31 31 19668 1 . LYS 32 32 19668 1 . LYS 33 33 19668 1 . TYR 34 34 19668 1 . GLU 35 35 19668 1 . GLU 36 36 19668 1 . LEU 37 37 19668 1 . LYS 38 38 19668 1 . LYS 39 39 19668 1 . LYS 40 40 19668 1 . ILE 41 41 19668 1 . GLU 42 42 19668 1 . GLU 43 43 19668 1 . LEU 44 44 19668 1 . GLY 45 45 19668 1 . GLY 46 46 19668 1 . GLY 47 47 19668 1 . GLY 48 48 19668 1 . GLU 49 49 19668 1 . VAL 50 50 19668 1 . LYS 51 51 19668 1 . LYS 52 52 19668 1 . VAL 53 53 19668 1 . GLU 54 54 19668 1 . GLU 55 55 19668 1 . GLU 56 56 19668 1 . VAL 57 57 19668 1 . LYS 58 58 19668 1 . LYS 59 59 19668 1 . LEU 60 60 19668 1 . GLU 61 61 19668 1 . GLU 62 62 19668 1 . GLU 63 63 19668 1 . ILE 64 64 19668 1 . LYS 65 65 19668 1 . LYS 66 66 19668 1 . LEU 67 67 19668 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 19668 _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 $a3Y . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . 'de novo protein' . . 19668 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 19668 _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 $a3Y . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) RIL . . . . . . . . . . . . . . pET32b . . . 'vector modified' . . 19668 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19668 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% D2O' _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 a3Y '[U-100% 13C; U-100% 15N]' . . 1 $a3Y . . 0.95 . . mM . . . . 19668 1 2 'sodium acetate' '[U-100% 2H]' . . . . . . 30 . . mM . . . . 19668 1 3 'sodium chloride' 'natural abundance' . . . . . . 30 . . mM . . . . 19668 1 4 DSS 'natural abundance' . . . . . . 0.25 . . mM . . . . 19668 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% (w/v)' . . . . 19668 1 6 H2O 'natural abundance' . . . . . . 92 . . % . . . . 19668 1 7 D2O 'natural abundance' . . . . . . 8 . . % . . . . 19668 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19668 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.99% D2O' _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 a3Y '[U-100% 13C; U-100% 15N]' . . 1 $a3Y . . 0.95 . . mM . . . . 19668 2 2 'sodium acetate' '[U-100% 2H]' . . . . . . 30 . . mM . . . . 19668 2 3 'sodium chloride' 'natural abundance' . . . . . . 30 . . mM . . . . 19668 2 4 DSS 'natural abundance' . . . . . . 0.25 . . mM . . . . 19668 2 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% (w/v)' . . . . 19668 2 6 D2O 'natural abundance' . . . . . . 99.99 . . % . . . . 19668 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 19668 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.99% D2O' _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 a3Y '[U-10% 13C; U-100% 15N]' . . 1 $a3Y . . 0.95 . . mM . . . . 19668 3 2 'sodium acetate' '[U-100% 2H]' . . . . . . 30 . . mM . . . . 19668 3 3 'sodium chloride' 'natural abundance' . . . . . . 30 . . mM . . . . 19668 3 4 DSS 'natural abundance' . . . . . . 0.25 . . mM . . . . 19668 3 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% (w/v)' . . . . 19668 3 6 'sodium azide' 'natural abundance' . . . . . . 99.99 . . % . . . . 19668 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19668 _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 'ionic strength' 60 . mM 19668 1 pH 5.6 . pH 19668 1 pressure 1 . atm 19668 1 temperature 303 . K 19668 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19668 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19668 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19668 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 19668 _Software.ID 2 _Software.Name Felix _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 19668 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19668 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19668 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19668 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19668 3 'NOE integration' 19668 3 'peak picking' 19668 3 stop_ save_ save_TALOS+ _Software.Sf_category software _Software.Sf_framecode TALOS+ _Software.Entry_ID 19668 _Software.ID 4 _Software.Name TALOS+ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 19668 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'secondary structure analysis' 19668 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19668 _Software.ID 5 _Software.Name CNS _Software.Version 1.21 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19668 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19668 5 'structure calculation' 19668 5 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 19668 _Software.ID 6 _Software.Name PSVS _Software.Version 1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 19668 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure evaluation' 19668 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19668 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19668 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19668 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 750 . . . 19668 1 2 spectrometer_2 Bruker Avance . 500 . . . 19668 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 19668 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19668 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19668 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19668 1 4 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19668 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19668 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19668 1 7 '3D H(CC)(CO)NH TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19668 1 8 '3D CC(CO)NH TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19668 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19668 1 10 '3D (H)CCH3-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19668 1 11 '2D 1H-1H NOESY aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19668 1 12 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19668 1 13 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19668 1 14 '4D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19668 1 15 '4D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19668 1 16 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19668 1 17 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19668 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19668 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19668 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19668 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19668 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_a3Y_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode a3Y_assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 19668 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-15N HSQC' 1 $sample_1 . 19668 1 2 '2D 1H-13C HSQC' 2 $sample_2 . 19668 1 3 '3D HNCO' 1 $sample_1 . 19668 1 4 '3D HN(CA)CO' 1 $sample_1 . 19668 1 5 '3D CBCA(CO)NH' 1 $sample_1 . 19668 1 6 '3D HNCACB' 1 $sample_1 . 19668 1 9 '3D HCCH-TOCSY' 2 $sample_2 . 19668 1 10 '3D (H)CCH3-TOCSY' 2 $sample_2 . 19668 1 12 '3D 1H-13C NOESY aromatic' 2 $sample_2 . 19668 1 16 '2D 1H-13C HSQC' 3 $sample_3 . 19668 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 4.098 0.015 . 2 . . . A 1 GLY HA2 . 19668 1 2 . 1 1 1 1 GLY HA3 H 1 3.909 0.021 . 2 . . . A 1 GLY HA3 . 19668 1 3 . 1 1 1 1 GLY CA C 13 43.855 0.089 . 1 . . . A 1 GLY CA . 19668 1 4 . 1 1 2 2 SER HA H 1 4.560 0.020 . 1 . . . A 2 SER HA . 19668 1 5 . 1 1 2 2 SER CA C 13 58.366 0.101 . 1 . . . A 2 SER CA . 19668 1 6 . 1 1 3 3 ARG H H 1 8.874 0.001 . 1 . . . A 3 ARG H . 19668 1 7 . 1 1 3 3 ARG HA H 1 4.266 0.014 . 1 . . . A 3 ARG HA . 19668 1 8 . 1 1 3 3 ARG HB2 H 1 1.946 0.015 . 2 . . . A 3 ARG HB2 . 19668 1 9 . 1 1 3 3 ARG HB3 H 1 1.946 0.015 . 2 . . . A 3 ARG HB3 . 19668 1 10 . 1 1 3 3 ARG HG2 H 1 1.697 0.004 . 2 . . . A 3 ARG HG2 . 19668 1 11 . 1 1 3 3 ARG HG3 H 1 1.808 0.038 . 2 . . . A 3 ARG HG3 . 19668 1 12 . 1 1 3 3 ARG HD2 H 1 3.224 0.010 . 2 . . . A 3 ARG HD2 . 19668 1 13 . 1 1 3 3 ARG HD3 H 1 3.278 0.008 . 2 . . . A 3 ARG HD3 . 19668 1 14 . 1 1 3 3 ARG C C 13 178.381 0.003 . 1 . . . A 3 ARG C . 19668 1 15 . 1 1 3 3 ARG CA C 13 58.396 0.053 . 1 . . . A 3 ARG CA . 19668 1 16 . 1 1 3 3 ARG CB C 13 30.655 0.087 . 1 . . . A 3 ARG CB . 19668 1 17 . 1 1 3 3 ARG CG C 13 27.224 0.076 . 1 . . . A 3 ARG CG . 19668 1 18 . 1 1 3 3 ARG CD C 13 43.431 0.098 . 1 . . . A 3 ARG CD . 19668 1 19 . 1 1 3 3 ARG N N 15 125.213 0.002 . 1 . . . A 3 ARG N . 19668 1 20 . 1 1 4 4 VAL H H 1 8.112 0.001 . 1 . . . A 4 VAL H . 19668 1 21 . 1 1 4 4 VAL HA H 1 3.798 0.037 . 1 . . . A 4 VAL HA . 19668 1 22 . 1 1 4 4 VAL HB H 1 2.080 0.020 . 1 . . . A 4 VAL HB . 19668 1 23 . 1 1 4 4 VAL HG11 H 1 0.978 0.016 . 2 . . . A 4 VAL HG11 . 19668 1 24 . 1 1 4 4 VAL HG12 H 1 0.978 0.016 . 2 . . . A 4 VAL HG12 . 19668 1 25 . 1 1 4 4 VAL HG13 H 1 0.978 0.016 . 2 . . . A 4 VAL HG13 . 19668 1 26 . 1 1 4 4 VAL HG21 H 1 1.018 0.010 . 2 . . . A 4 VAL HG21 . 19668 1 27 . 1 1 4 4 VAL HG22 H 1 1.018 0.010 . 2 . . . A 4 VAL HG22 . 19668 1 28 . 1 1 4 4 VAL HG23 H 1 1.018 0.010 . 2 . . . A 4 VAL HG23 . 19668 1 29 . 1 1 4 4 VAL C C 13 177.004 0.003 . 1 . . . A 4 VAL C . 19668 1 30 . 1 1 4 4 VAL CA C 13 65.515 0.131 . 1 . . . A 4 VAL CA . 19668 1 31 . 1 1 4 4 VAL CB C 13 31.803 0.086 . 1 . . . A 4 VAL CB . 19668 1 32 . 1 1 4 4 VAL CG1 C 13 21.700 0.092 . 1 . . . A 4 VAL CG1 . 19668 1 33 . 1 1 4 4 VAL CG2 C 13 23.068 0.185 . 1 . . . A 4 VAL CG2 . 19668 1 34 . 1 1 4 4 VAL N N 15 119.320 0.020 . 1 . . . A 4 VAL N . 19668 1 35 . 1 1 5 5 LYS H H 1 7.847 0.006 . 1 . . . A 5 LYS H . 19668 1 36 . 1 1 5 5 LYS HA H 1 4.162 0.012 . 1 . . . A 5 LYS HA . 19668 1 37 . 1 1 5 5 LYS HB2 H 1 1.884 0.007 . 2 . . . A 5 LYS HB2 . 19668 1 38 . 1 1 5 5 LYS HB3 H 1 1.884 0.007 . 2 . . . A 5 LYS HB3 . 19668 1 39 . 1 1 5 5 LYS HG2 H 1 1.476 0.004 . 2 . . . A 5 LYS HG2 . 19668 1 40 . 1 1 5 5 LYS HG3 H 1 1.527 0.014 . 2 . . . A 5 LYS HG3 . 19668 1 41 . 1 1 5 5 LYS HD2 H 1 1.733 0.016 . 2 . . . A 5 LYS HD2 . 19668 1 42 . 1 1 5 5 LYS HD3 H 1 1.733 0.016 . 2 . . . A 5 LYS HD3 . 19668 1 43 . 1 1 5 5 LYS HE2 H 1 2.996 0.004 . 2 . . . A 5 LYS HE2 . 19668 1 44 . 1 1 5 5 LYS HE3 H 1 2.996 0.004 . 2 . . . A 5 LYS HE3 . 19668 1 45 . 1 1 5 5 LYS C C 13 178.547 0.004 . 1 . . . A 5 LYS C . 19668 1 46 . 1 1 5 5 LYS CA C 13 58.758 0.097 . 1 . . . A 5 LYS CA . 19668 1 47 . 1 1 5 5 LYS CB C 13 32.010 0.089 . 1 . . . A 5 LYS CB . 19668 1 48 . 1 1 5 5 LYS CG C 13 24.892 0.139 . 1 . . . A 5 LYS CG . 19668 1 49 . 1 1 5 5 LYS CD C 13 28.837 0.141 . 1 . . . A 5 LYS CD . 19668 1 50 . 1 1 5 5 LYS CE C 13 42.131 0.000 . 1 . . . A 5 LYS CE . 19668 1 51 . 1 1 5 5 LYS N N 15 122.279 0.013 . 1 . . . A 5 LYS N . 19668 1 52 . 1 1 6 6 ALA H H 1 7.975 0.003 . 1 . . . A 6 ALA H . 19668 1 53 . 1 1 6 6 ALA HA H 1 4.211 0.008 . 1 . . . A 6 ALA HA . 19668 1 54 . 1 1 6 6 ALA HB1 H 1 1.503 0.022 . 1 . . . A 6 ALA HB1 . 19668 1 55 . 1 1 6 6 ALA HB2 H 1 1.503 0.022 . 1 . . . A 6 ALA HB2 . 19668 1 56 . 1 1 6 6 ALA HB3 H 1 1.503 0.022 . 1 . . . A 6 ALA HB3 . 19668 1 57 . 1 1 6 6 ALA C C 13 180.834 0.002 . 1 . . . A 6 ALA C . 19668 1 58 . 1 1 6 6 ALA CA C 13 54.903 0.060 . 1 . . . A 6 ALA CA . 19668 1 59 . 1 1 6 6 ALA CB C 13 18.132 0.067 . 1 . . . A 6 ALA CB . 19668 1 60 . 1 1 6 6 ALA N N 15 120.295 0.013 . 1 . . . A 6 ALA N . 19668 1 61 . 1 1 7 7 LEU H H 1 7.650 0.001 . 1 . . . A 7 LEU H . 19668 1 62 . 1 1 7 7 LEU HA H 1 4.172 0.017 . 1 . . . A 7 LEU HA . 19668 1 63 . 1 1 7 7 LEU HB2 H 1 1.652 0.015 . 2 . . . A 7 LEU HB2 . 19668 1 64 . 1 1 7 7 LEU HB3 H 1 1.994 0.013 . 2 . . . A 7 LEU HB3 . 19668 1 65 . 1 1 7 7 LEU HG H 1 1.834 0.017 . 1 . . . A 7 LEU HG . 19668 1 66 . 1 1 7 7 LEU HD11 H 1 0.902 0.009 . 2 . . . A 7 LEU HD11 . 19668 1 67 . 1 1 7 7 LEU HD12 H 1 0.902 0.009 . 2 . . . A 7 LEU HD12 . 19668 1 68 . 1 1 7 7 LEU HD13 H 1 0.902 0.009 . 2 . . . A 7 LEU HD13 . 19668 1 69 . 1 1 7 7 LEU HD21 H 1 0.937 0.008 . 2 . . . A 7 LEU HD21 . 19668 1 70 . 1 1 7 7 LEU HD22 H 1 0.937 0.008 . 2 . . . A 7 LEU HD22 . 19668 1 71 . 1 1 7 7 LEU HD23 H 1 0.937 0.008 . 2 . . . A 7 LEU HD23 . 19668 1 72 . 1 1 7 7 LEU C C 13 178.431 0.002 . 1 . . . A 7 LEU C . 19668 1 73 . 1 1 7 7 LEU CA C 13 57.679 0.083 . 1 . . . A 7 LEU CA . 19668 1 74 . 1 1 7 7 LEU CB C 13 42.035 0.086 . 1 . . . A 7 LEU CB . 19668 1 75 . 1 1 7 7 LEU CG C 13 26.860 0.109 . 1 . . . A 7 LEU CG . 19668 1 76 . 1 1 7 7 LEU CD1 C 13 25.024 0.084 . 1 . . . A 7 LEU CD1 . 19668 1 77 . 1 1 7 7 LEU CD2 C 13 25.156 0.085 . 1 . . . A 7 LEU CD2 . 19668 1 78 . 1 1 7 7 LEU N N 15 119.570 0.030 . 1 . . . A 7 LEU N . 19668 1 79 . 1 1 8 8 GLU H H 1 8.411 0.001 . 1 . . . A 8 GLU H . 19668 1 80 . 1 1 8 8 GLU HA H 1 3.859 0.015 . 1 . . . A 8 GLU HA . 19668 1 81 . 1 1 8 8 GLU HB2 H 1 2.143 0.019 . 2 . . . A 8 GLU HB2 . 19668 1 82 . 1 1 8 8 GLU HB3 H 1 2.253 0.033 . 2 . . . A 8 GLU HB3 . 19668 1 83 . 1 1 8 8 GLU HG2 H 1 2.200 0.021 . 2 . . . A 8 GLU HG2 . 19668 1 84 . 1 1 8 8 GLU HG3 H 1 2.447 0.022 . 2 . . . A 8 GLU HG3 . 19668 1 85 . 1 1 8 8 GLU C C 13 179.534 0.002 . 1 . . . A 8 GLU C . 19668 1 86 . 1 1 8 8 GLU CA C 13 60.037 0.104 . 1 . . . A 8 GLU CA . 19668 1 87 . 1 1 8 8 GLU CB C 13 29.467 0.104 . 1 . . . A 8 GLU CB . 19668 1 88 . 1 1 8 8 GLU CG C 13 36.329 0.068 . 1 . . . A 8 GLU CG . 19668 1 89 . 1 1 8 8 GLU N N 15 119.934 0.027 . 1 . . . A 8 GLU N . 19668 1 90 . 1 1 9 9 GLU H H 1 8.206 0.002 . 1 . . . A 9 GLU H . 19668 1 91 . 1 1 9 9 GLU HA H 1 4.060 0.014 . 1 . . . A 9 GLU HA . 19668 1 92 . 1 1 9 9 GLU HB2 H 1 2.143 0.054 . 2 . . . A 9 GLU HB2 . 19668 1 93 . 1 1 9 9 GLU HB3 H 1 2.185 0.023 . 2 . . . A 9 GLU HB3 . 19668 1 94 . 1 1 9 9 GLU HG2 H 1 2.337 0.026 . 2 . . . A 9 GLU HG2 . 19668 1 95 . 1 1 9 9 GLU HG3 H 1 2.488 0.021 . 2 . . . A 9 GLU HG3 . 19668 1 96 . 1 1 9 9 GLU C C 13 179.596 0.005 . 1 . . . A 9 GLU C . 19668 1 97 . 1 1 9 9 GLU CA C 13 59.330 0.081 . 1 . . . A 9 GLU CA . 19668 1 98 . 1 1 9 9 GLU CB C 13 29.418 0.048 . 1 . . . A 9 GLU CB . 19668 1 99 . 1 1 9 9 GLU CG C 13 36.383 0.065 . 1 . . . A 9 GLU CG . 19668 1 100 . 1 1 9 9 GLU N N 15 118.234 0.014 . 1 . . . A 9 GLU N . 19668 1 101 . 1 1 10 10 LYS H H 1 7.931 0.002 . 1 . . . A 10 LYS H . 19668 1 102 . 1 1 10 10 LYS HA H 1 4.183 0.018 . 1 . . . A 10 LYS HA . 19668 1 103 . 1 1 10 10 LYS HB2 H 1 2.090 0.009 . 2 . . . A 10 LYS HB2 . 19668 1 104 . 1 1 10 10 LYS HB3 H 1 2.090 0.009 . 2 . . . A 10 LYS HB3 . 19668 1 105 . 1 1 10 10 LYS HG2 H 1 1.512 0.010 . 2 . . . A 10 LYS HG2 . 19668 1 106 . 1 1 10 10 LYS HG3 H 1 1.635 0.004 . 2 . . . A 10 LYS HG3 . 19668 1 107 . 1 1 10 10 LYS HD2 H 1 1.734 0.007 . 2 . . . A 10 LYS HD2 . 19668 1 108 . 1 1 10 10 LYS HD3 H 1 1.734 0.007 . 2 . . . A 10 LYS HD3 . 19668 1 109 . 1 1 10 10 LYS HE2 H 1 2.959 0.002 . 2 . . . A 10 LYS HE2 . 19668 1 110 . 1 1 10 10 LYS HE3 H 1 2.959 0.002 . 2 . . . A 10 LYS HE3 . 19668 1 111 . 1 1 10 10 LYS C C 13 179.380 0.001 . 1 . . . A 10 LYS C . 19668 1 112 . 1 1 10 10 LYS CA C 13 59.325 0.066 . 1 . . . A 10 LYS CA . 19668 1 113 . 1 1 10 10 LYS CB C 13 32.409 0.033 . 1 . . . A 10 LYS CB . 19668 1 114 . 1 1 10 10 LYS CG C 13 25.168 0.056 . 1 . . . A 10 LYS CG . 19668 1 115 . 1 1 10 10 LYS CD C 13 29.009 0.074 . 1 . . . A 10 LYS CD . 19668 1 116 . 1 1 10 10 LYS N N 15 121.042 0.042 . 1 . . . A 10 LYS N . 19668 1 117 . 1 1 11 11 VAL H H 1 8.371 0.002 . 1 . . . A 11 VAL H . 19668 1 118 . 1 1 11 11 VAL HA H 1 3.814 0.020 . 1 . . . A 11 VAL HA . 19668 1 119 . 1 1 11 11 VAL HB H 1 2.224 0.015 . 1 . . . A 11 VAL HB . 19668 1 120 . 1 1 11 11 VAL HG11 H 1 0.967 0.013 . 2 . . . A 11 VAL HG11 . 19668 1 121 . 1 1 11 11 VAL HG12 H 1 0.967 0.013 . 2 . . . A 11 VAL HG12 . 19668 1 122 . 1 1 11 11 VAL HG13 H 1 0.967 0.013 . 2 . . . A 11 VAL HG13 . 19668 1 123 . 1 1 11 11 VAL HG21 H 1 1.038 0.015 . 2 . . . A 11 VAL HG21 . 19668 1 124 . 1 1 11 11 VAL HG22 H 1 1.038 0.015 . 2 . . . A 11 VAL HG22 . 19668 1 125 . 1 1 11 11 VAL HG23 H 1 1.038 0.015 . 2 . . . A 11 VAL HG23 . 19668 1 126 . 1 1 11 11 VAL C C 13 178.845 0.001 . 1 . . . A 11 VAL C . 19668 1 127 . 1 1 11 11 VAL CA C 13 66.988 0.117 . 1 . . . A 11 VAL CA . 19668 1 128 . 1 1 11 11 VAL CB C 13 31.654 0.070 . 1 . . . A 11 VAL CB . 19668 1 129 . 1 1 11 11 VAL CG1 C 13 21.750 0.098 . 1 . . . A 11 VAL CG1 . 19668 1 130 . 1 1 11 11 VAL CG2 C 13 24.432 0.114 . 1 . . . A 11 VAL CG2 . 19668 1 131 . 1 1 11 11 VAL N N 15 118.662 0.023 . 1 . . . A 11 VAL N . 19668 1 132 . 1 1 12 12 LYS H H 1 8.276 0.003 . 1 . . . A 12 LYS H . 19668 1 133 . 1 1 12 12 LYS HA H 1 4.226 0.014 . 1 . . . A 12 LYS HA . 19668 1 134 . 1 1 12 12 LYS HB2 H 1 1.971 0.010 . 2 . . . A 12 LYS HB2 . 19668 1 135 . 1 1 12 12 LYS HB3 H 1 1.971 0.010 . 2 . . . A 12 LYS HB3 . 19668 1 136 . 1 1 12 12 LYS HG2 H 1 1.510 0.003 . 2 . . . A 12 LYS HG2 . 19668 1 137 . 1 1 12 12 LYS HG3 H 1 1.630 0.007 . 2 . . . A 12 LYS HG3 . 19668 1 138 . 1 1 12 12 LYS HD2 H 1 1.724 0.008 . 2 . . . A 12 LYS HD2 . 19668 1 139 . 1 1 12 12 LYS HD3 H 1 1.724 0.008 . 2 . . . A 12 LYS HD3 . 19668 1 140 . 1 1 12 12 LYS HE2 H 1 2.978 0.000 . 2 . . . A 12 LYS HE2 . 19668 1 141 . 1 1 12 12 LYS HE3 H 1 2.978 0.000 . 2 . . . A 12 LYS HE3 . 19668 1 142 . 1 1 12 12 LYS C C 13 179.098 0.002 . 1 . . . A 12 LYS C . 19668 1 143 . 1 1 12 12 LYS CA C 13 59.483 0.094 . 1 . . . A 12 LYS CA . 19668 1 144 . 1 1 12 12 LYS CB C 13 32.206 0.091 . 1 . . . A 12 LYS CB . 19668 1 145 . 1 1 12 12 LYS CG C 13 25.210 0.105 . 1 . . . A 12 LYS CG . 19668 1 146 . 1 1 12 12 LYS CD C 13 29.113 0.021 . 1 . . . A 12 LYS CD . 19668 1 147 . 1 1 12 12 LYS CE C 13 42.178 0.000 . 1 . . . A 12 LYS CE . 19668 1 148 . 1 1 12 12 LYS N N 15 123.188 0.021 . 1 . . . A 12 LYS N . 19668 1 149 . 1 1 13 13 ALA H H 1 7.829 0.001 . 1 . . . A 13 ALA H . 19668 1 150 . 1 1 13 13 ALA HA H 1 4.258 0.005 . 1 . . . A 13 ALA HA . 19668 1 151 . 1 1 13 13 ALA HB1 H 1 1.566 0.013 . 1 . . . A 13 ALA HB1 . 19668 1 152 . 1 1 13 13 ALA HB2 H 1 1.566 0.013 . 1 . . . A 13 ALA HB2 . 19668 1 153 . 1 1 13 13 ALA HB3 H 1 1.566 0.013 . 1 . . . A 13 ALA HB3 . 19668 1 154 . 1 1 13 13 ALA C C 13 180.169 0.001 . 1 . . . A 13 ALA C . 19668 1 155 . 1 1 13 13 ALA CA C 13 54.636 0.026 . 1 . . . A 13 ALA CA . 19668 1 156 . 1 1 13 13 ALA CB C 13 18.107 0.044 . 1 . . . A 13 ALA CB . 19668 1 157 . 1 1 13 13 ALA N N 15 121.169 0.022 . 1 . . . A 13 ALA N . 19668 1 158 . 1 1 14 14 LEU H H 1 7.781 0.001 . 1 . . . A 14 LEU H . 19668 1 159 . 1 1 14 14 LEU HA H 1 4.156 0.018 . 1 . . . A 14 LEU HA . 19668 1 160 . 1 1 14 14 LEU HB2 H 1 1.503 0.014 . 2 . . . A 14 LEU HB2 . 19668 1 161 . 1 1 14 14 LEU HB3 H 1 2.048 0.016 . 2 . . . A 14 LEU HB3 . 19668 1 162 . 1 1 14 14 LEU HG H 1 1.987 0.016 . 1 . . . A 14 LEU HG . 19668 1 163 . 1 1 14 14 LEU HD11 H 1 0.934 0.008 . 2 . . . A 14 LEU HD11 . 19668 1 164 . 1 1 14 14 LEU HD12 H 1 0.934 0.008 . 2 . . . A 14 LEU HD12 . 19668 1 165 . 1 1 14 14 LEU HD13 H 1 0.934 0.008 . 2 . . . A 14 LEU HD13 . 19668 1 166 . 1 1 14 14 LEU HD21 H 1 0.905 0.006 . 2 . . . A 14 LEU HD21 . 19668 1 167 . 1 1 14 14 LEU HD22 H 1 0.905 0.006 . 2 . . . A 14 LEU HD22 . 19668 1 168 . 1 1 14 14 LEU HD23 H 1 0.905 0.006 . 2 . . . A 14 LEU HD23 . 19668 1 169 . 1 1 14 14 LEU C C 13 177.614 0.001 . 1 . . . A 14 LEU C . 19668 1 170 . 1 1 14 14 LEU CA C 13 56.605 0.070 . 1 . . . A 14 LEU CA . 19668 1 171 . 1 1 14 14 LEU CB C 13 42.795 0.075 . 1 . . . A 14 LEU CB . 19668 1 172 . 1 1 14 14 LEU CG C 13 26.663 0.118 . 1 . . . A 14 LEU CG . 19668 1 173 . 1 1 14 14 LEU CD1 C 13 25.403 0.103 . 1 . . . A 14 LEU CD1 . 19668 1 174 . 1 1 14 14 LEU CD2 C 13 23.809 0.110 . 1 . . . A 14 LEU CD2 . 19668 1 175 . 1 1 14 14 LEU N N 15 118.104 0.041 . 1 . . . A 14 LEU N . 19668 1 176 . 1 1 15 15 GLU H H 1 7.873 0.004 . 1 . . . A 15 GLU H . 19668 1 177 . 1 1 15 15 GLU HA H 1 3.367 0.019 . 1 . . . A 15 GLU HA . 19668 1 178 . 1 1 15 15 GLU HB2 H 1 2.350 0.017 . 2 . . . A 15 GLU HB2 . 19668 1 179 . 1 1 15 15 GLU HB3 H 1 2.350 0.017 . 2 . . . A 15 GLU HB3 . 19668 1 180 . 1 1 15 15 GLU HG2 H 1 2.184 0.016 . 2 . . . A 15 GLU HG2 . 19668 1 181 . 1 1 15 15 GLU HG3 H 1 2.184 0.016 . 2 . . . A 15 GLU HG3 . 19668 1 182 . 1 1 15 15 GLU C C 13 178.243 0.001 . 1 . . . A 15 GLU C . 19668 1 183 . 1 1 15 15 GLU CA C 13 60.586 0.081 . 1 . . . A 15 GLU CA . 19668 1 184 . 1 1 15 15 GLU CB C 13 29.829 0.069 . 1 . . . A 15 GLU CB . 19668 1 185 . 1 1 15 15 GLU CG C 13 36.406 0.078 . 1 . . . A 15 GLU CG . 19668 1 186 . 1 1 15 15 GLU N N 15 120.632 0.053 . 1 . . . A 15 GLU N . 19668 1 187 . 1 1 16 16 GLU H H 1 7.926 0.001 . 1 . . . A 16 GLU H . 19668 1 188 . 1 1 16 16 GLU HA H 1 3.959 0.008 . 1 . . . A 16 GLU HA . 19668 1 189 . 1 1 16 16 GLU HB2 H 1 2.088 0.021 . 2 . . . A 16 GLU HB2 . 19668 1 190 . 1 1 16 16 GLU HB3 H 1 2.088 0.021 . 2 . . . A 16 GLU HB3 . 19668 1 191 . 1 1 16 16 GLU HG2 H 1 2.319 0.008 . 2 . . . A 16 GLU HG2 . 19668 1 192 . 1 1 16 16 GLU HG3 H 1 2.373 0.022 . 2 . . . A 16 GLU HG3 . 19668 1 193 . 1 1 16 16 GLU C C 13 179.006 0.003 . 1 . . . A 16 GLU C . 19668 1 194 . 1 1 16 16 GLU CA C 13 59.092 0.060 . 1 . . . A 16 GLU CA . 19668 1 195 . 1 1 16 16 GLU CB C 13 29.353 0.041 . 1 . . . A 16 GLU CB . 19668 1 196 . 1 1 16 16 GLU CG C 13 36.039 0.020 . 1 . . . A 16 GLU CG . 19668 1 197 . 1 1 16 16 GLU N N 15 115.775 0.016 . 1 . . . A 16 GLU N . 19668 1 198 . 1 1 17 17 LYS H H 1 7.518 0.002 . 1 . . . A 17 LYS H . 19668 1 199 . 1 1 17 17 LYS HA H 1 4.094 0.005 . 1 . . . A 17 LYS HA . 19668 1 200 . 1 1 17 17 LYS HB2 H 1 1.843 0.029 . 2 . . . A 17 LYS HB2 . 19668 1 201 . 1 1 17 17 LYS HB3 H 1 1.943 0.015 . 2 . . . A 17 LYS HB3 . 19668 1 202 . 1 1 17 17 LYS HG2 H 1 1.451 0.000 . 2 . . . A 17 LYS HG2 . 19668 1 203 . 1 1 17 17 LYS HG3 H 1 1.508 0.010 . 2 . . . A 17 LYS HG3 . 19668 1 204 . 1 1 17 17 LYS HD2 H 1 1.681 0.018 . 2 . . . A 17 LYS HD2 . 19668 1 205 . 1 1 17 17 LYS HD3 H 1 1.681 0.018 . 2 . . . A 17 LYS HD3 . 19668 1 206 . 1 1 17 17 LYS HE2 H 1 2.951 0.000 . 2 . . . A 17 LYS HE2 . 19668 1 207 . 1 1 17 17 LYS HE3 H 1 2.951 0.000 . 2 . . . A 17 LYS HE3 . 19668 1 208 . 1 1 17 17 LYS C C 13 178.853 0.001 . 1 . . . A 17 LYS C . 19668 1 209 . 1 1 17 17 LYS CA C 13 58.471 0.016 . 1 . . . A 17 LYS CA . 19668 1 210 . 1 1 17 17 LYS CB C 13 32.362 0.067 . 1 . . . A 17 LYS CB . 19668 1 211 . 1 1 17 17 LYS CG C 13 25.264 0.092 . 1 . . . A 17 LYS CG . 19668 1 212 . 1 1 17 17 LYS CD C 13 28.952 0.052 . 1 . . . A 17 LYS CD . 19668 1 213 . 1 1 17 17 LYS CE C 13 42.275 0.000 . 1 . . . A 17 LYS CE . 19668 1 214 . 1 1 17 17 LYS N N 15 118.801 0.018 . 1 . . . A 17 LYS N . 19668 1 215 . 1 1 18 18 VAL H H 1 8.048 0.003 . 1 . . . A 18 VAL H . 19668 1 216 . 1 1 18 18 VAL HA H 1 3.512 0.019 . 1 . . . A 18 VAL HA . 19668 1 217 . 1 1 18 18 VAL HB H 1 1.779 0.019 . 1 . . . A 18 VAL HB . 19668 1 218 . 1 1 18 18 VAL HG11 H 1 0.781 0.015 . 2 . . . A 18 VAL HG11 . 19668 1 219 . 1 1 18 18 VAL HG12 H 1 0.781 0.015 . 2 . . . A 18 VAL HG12 . 19668 1 220 . 1 1 18 18 VAL HG13 H 1 0.781 0.015 . 2 . . . A 18 VAL HG13 . 19668 1 221 . 1 1 18 18 VAL HG21 H 1 0.600 0.011 . 2 . . . A 18 VAL HG21 . 19668 1 222 . 1 1 18 18 VAL HG22 H 1 0.600 0.011 . 2 . . . A 18 VAL HG22 . 19668 1 223 . 1 1 18 18 VAL HG23 H 1 0.600 0.011 . 2 . . . A 18 VAL HG23 . 19668 1 224 . 1 1 18 18 VAL C C 13 178.362 0.003 . 1 . . . A 18 VAL C . 19668 1 225 . 1 1 18 18 VAL CA C 13 66.019 0.093 . 1 . . . A 18 VAL CA . 19668 1 226 . 1 1 18 18 VAL CB C 13 31.649 0.074 . 1 . . . A 18 VAL CB . 19668 1 227 . 1 1 18 18 VAL CG1 C 13 21.806 0.089 . 1 . . . A 18 VAL CG1 . 19668 1 228 . 1 1 18 18 VAL CG2 C 13 22.629 0.112 . 1 . . . A 18 VAL CG2 . 19668 1 229 . 1 1 18 18 VAL N N 15 118.034 0.013 . 1 . . . A 18 VAL N . 19668 1 230 . 1 1 19 19 LYS H H 1 8.008 0.002 . 1 . . . A 19 LYS H . 19668 1 231 . 1 1 19 19 LYS HA H 1 4.010 0.018 . 1 . . . A 19 LYS HA . 19668 1 232 . 1 1 19 19 LYS HB2 H 1 1.862 0.002 . 2 . . . A 19 LYS HB2 . 19668 1 233 . 1 1 19 19 LYS HB3 H 1 1.862 0.002 . 2 . . . A 19 LYS HB3 . 19668 1 234 . 1 1 19 19 LYS HG2 H 1 1.463 0.000 . 2 . . . A 19 LYS HG2 . 19668 1 235 . 1 1 19 19 LYS HG3 H 1 1.595 0.002 . 2 . . . A 19 LYS HG3 . 19668 1 236 . 1 1 19 19 LYS HD2 H 1 1.685 0.021 . 2 . . . A 19 LYS HD2 . 19668 1 237 . 1 1 19 19 LYS HD3 H 1 1.685 0.021 . 2 . . . A 19 LYS HD3 . 19668 1 238 . 1 1 19 19 LYS HE2 H 1 2.958 0.001 . 2 . . . A 19 LYS HE2 . 19668 1 239 . 1 1 19 19 LYS HE3 H 1 2.958 0.001 . 2 . . . A 19 LYS HE3 . 19668 1 240 . 1 1 19 19 LYS C C 13 177.706 0.002 . 1 . . . A 19 LYS C . 19668 1 241 . 1 1 19 19 LYS CA C 13 58.985 0.037 . 1 . . . A 19 LYS CA . 19668 1 242 . 1 1 19 19 LYS CB C 13 32.424 0.005 . 1 . . . A 19 LYS CB . 19668 1 243 . 1 1 19 19 LYS CG C 13 25.508 0.009 . 1 . . . A 19 LYS CG . 19668 1 244 . 1 1 19 19 LYS CD C 13 29.439 0.009 . 1 . . . A 19 LYS CD . 19668 1 245 . 1 1 19 19 LYS CE C 13 42.031 0.010 . 1 . . . A 19 LYS CE . 19668 1 246 . 1 1 19 19 LYS N N 15 118.427 0.022 . 1 . . . A 19 LYS N . 19668 1 247 . 1 1 20 20 ALA H H 1 7.259 0.002 . 1 . . . A 20 ALA H . 19668 1 248 . 1 1 20 20 ALA HA H 1 4.316 0.005 . 1 . . . A 20 ALA HA . 19668 1 249 . 1 1 20 20 ALA HB1 H 1 1.486 0.015 . 1 . . . A 20 ALA HB1 . 19668 1 250 . 1 1 20 20 ALA HB2 H 1 1.486 0.015 . 1 . . . A 20 ALA HB2 . 19668 1 251 . 1 1 20 20 ALA HB3 H 1 1.486 0.015 . 1 . . . A 20 ALA HB3 . 19668 1 252 . 1 1 20 20 ALA C C 13 178.269 0.002 . 1 . . . A 20 ALA C . 19668 1 253 . 1 1 20 20 ALA CA C 13 52.631 0.105 . 1 . . . A 20 ALA CA . 19668 1 254 . 1 1 20 20 ALA CB C 13 19.133 0.064 . 1 . . . A 20 ALA CB . 19668 1 255 . 1 1 20 20 ALA N N 15 119.177 0.014 . 1 . . . A 20 ALA N . 19668 1 256 . 1 1 21 21 LEU H H 1 7.373 0.002 . 1 . . . A 21 LEU H . 19668 1 257 . 1 1 21 21 LEU HA H 1 4.261 0.016 . 1 . . . A 21 LEU HA . 19668 1 258 . 1 1 21 21 LEU HB2 H 1 1.530 0.022 . 2 . . . A 21 LEU HB2 . 19668 1 259 . 1 1 21 21 LEU HB3 H 1 1.896 0.016 . 2 . . . A 21 LEU HB3 . 19668 1 260 . 1 1 21 21 LEU HG H 1 2.122 0.011 . 1 . . . A 21 LEU HG . 19668 1 261 . 1 1 21 21 LEU HD11 H 1 0.914 0.014 . 2 . . . A 21 LEU HD11 . 19668 1 262 . 1 1 21 21 LEU HD12 H 1 0.914 0.014 . 2 . . . A 21 LEU HD12 . 19668 1 263 . 1 1 21 21 LEU HD13 H 1 0.914 0.014 . 2 . . . A 21 LEU HD13 . 19668 1 264 . 1 1 21 21 LEU HD21 H 1 0.899 0.012 . 2 . . . A 21 LEU HD21 . 19668 1 265 . 1 1 21 21 LEU HD22 H 1 0.899 0.012 . 2 . . . A 21 LEU HD22 . 19668 1 266 . 1 1 21 21 LEU HD23 H 1 0.899 0.012 . 2 . . . A 21 LEU HD23 . 19668 1 267 . 1 1 21 21 LEU C C 13 177.732 0.003 . 1 . . . A 21 LEU C . 19668 1 268 . 1 1 21 21 LEU CA C 13 55.657 0.087 . 1 . . . A 21 LEU CA . 19668 1 269 . 1 1 21 21 LEU CB C 13 43.133 0.090 . 1 . . . A 21 LEU CB . 19668 1 270 . 1 1 21 21 LEU CG C 13 26.175 0.060 . 1 . . . A 21 LEU CG . 19668 1 271 . 1 1 21 21 LEU CD1 C 13 26.383 0.136 . 1 . . . A 21 LEU CD1 . 19668 1 272 . 1 1 21 21 LEU CD2 C 13 22.802 0.091 . 1 . . . A 21 LEU CD2 . 19668 1 273 . 1 1 21 21 LEU N N 15 118.596 0.011 . 1 . . . A 21 LEU N . 19668 1 274 . 1 1 22 22 GLY H H 1 8.144 0.003 . 1 . . . A 22 GLY H . 19668 1 275 . 1 1 22 22 GLY HA2 H 1 3.923 0.011 . 2 . . . A 22 GLY HA2 . 19668 1 276 . 1 1 22 22 GLY HA3 H 1 4.149 0.024 . 2 . . . A 22 GLY HA3 . 19668 1 277 . 1 1 22 22 GLY C C 13 173.362 0.001 . 1 . . . A 22 GLY C . 19668 1 278 . 1 1 22 22 GLY CA C 13 45.197 0.034 . 1 . . . A 22 GLY CA . 19668 1 279 . 1 1 22 22 GLY N N 15 107.926 0.052 . 1 . . . A 22 GLY N . 19668 1 280 . 1 1 23 23 GLY H H 1 8.157 0.001 . 1 . . . A 23 GLY H . 19668 1 281 . 1 1 23 23 GLY HA2 H 1 4.038 0.023 . 2 . . . A 23 GLY HA2 . 19668 1 282 . 1 1 23 23 GLY HA3 H 1 4.120 0.012 . 2 . . . A 23 GLY HA3 . 19668 1 283 . 1 1 23 23 GLY C C 13 174.110 0.001 . 1 . . . A 23 GLY C . 19668 1 284 . 1 1 23 23 GLY CA C 13 44.684 0.098 . 1 . . . A 23 GLY CA . 19668 1 285 . 1 1 23 23 GLY N N 15 108.242 0.020 . 1 . . . A 23 GLY N . 19668 1 286 . 1 1 24 24 GLY H H 1 8.466 0.001 . 1 . . . A 24 GLY H . 19668 1 287 . 1 1 24 24 GLY HA2 H 1 4.009 0.008 . 2 . . . A 24 GLY HA2 . 19668 1 288 . 1 1 24 24 GLY HA3 H 1 4.286 0.006 . 2 . . . A 24 GLY HA3 . 19668 1 289 . 1 1 24 24 GLY C C 13 175.172 0.003 . 1 . . . A 24 GLY C . 19668 1 290 . 1 1 24 24 GLY CA C 13 44.439 0.066 . 1 . . . A 24 GLY CA . 19668 1 291 . 1 1 24 24 GLY N N 15 106.969 2.657 . 1 . . . A 24 GLY N . 19668 1 292 . 1 1 25 25 GLY H H 1 8.618 0.001 . 1 . . . A 25 GLY H . 19668 1 293 . 1 1 25 25 GLY HA2 H 1 3.856 0.009 . 2 . . . A 25 GLY HA2 . 19668 1 294 . 1 1 25 25 GLY HA3 H 1 4.024 0.006 . 2 . . . A 25 GLY HA3 . 19668 1 295 . 1 1 25 25 GLY C C 13 176.321 0.001 . 1 . . . A 25 GLY C . 19668 1 296 . 1 1 25 25 GLY CA C 13 47.099 0.047 . 1 . . . A 25 GLY CA . 19668 1 297 . 1 1 25 25 GLY N N 15 108.946 0.007 . 1 . . . A 25 GLY N . 19668 1 298 . 1 1 26 26 ARG H H 1 8.789 0.002 . 1 . . . A 26 ARG H . 19668 1 299 . 1 1 26 26 ARG HA H 1 4.279 0.005 . 1 . . . A 26 ARG HA . 19668 1 300 . 1 1 26 26 ARG HB2 H 1 1.935 0.012 . 2 . . . A 26 ARG HB2 . 19668 1 301 . 1 1 26 26 ARG HB3 H 1 1.935 0.012 . 2 . . . A 26 ARG HB3 . 19668 1 302 . 1 1 26 26 ARG HG2 H 1 1.725 0.017 . 2 . . . A 26 ARG HG2 . 19668 1 303 . 1 1 26 26 ARG HG3 H 1 1.725 0.017 . 2 . . . A 26 ARG HG3 . 19668 1 304 . 1 1 26 26 ARG HD2 H 1 3.204 0.000 . 2 . . . A 26 ARG HD2 . 19668 1 305 . 1 1 26 26 ARG HD3 H 1 3.323 0.014 . 2 . . . A 26 ARG HD3 . 19668 1 306 . 1 1 26 26 ARG C C 13 178.076 0.002 . 1 . . . A 26 ARG C . 19668 1 307 . 1 1 26 26 ARG CA C 13 57.915 0.022 . 1 . . . A 26 ARG CA . 19668 1 308 . 1 1 26 26 ARG CB C 13 29.910 0.079 . 1 . . . A 26 ARG CB . 19668 1 309 . 1 1 26 26 ARG CG C 13 27.042 0.076 . 1 . . . A 26 ARG CG . 19668 1 310 . 1 1 26 26 ARG CD C 13 43.291 0.092 . 1 . . . A 26 ARG CD . 19668 1 311 . 1 1 26 26 ARG N N 15 123.559 0.017 . 1 . . . A 26 ARG N . 19668 1 312 . 1 1 27 27 ILE H H 1 7.762 0.002 . 1 . . . A 27 ILE H . 19668 1 313 . 1 1 27 27 ILE HA H 1 3.786 0.018 . 1 . . . A 27 ILE HA . 19668 1 314 . 1 1 27 27 ILE HB H 1 1.989 0.013 . 1 . . . A 27 ILE HB . 19668 1 315 . 1 1 27 27 ILE HG12 H 1 1.341 0.015 . 2 . . . A 27 ILE HG12 . 19668 1 316 . 1 1 27 27 ILE HG13 H 1 1.545 0.017 . 2 . . . A 27 ILE HG13 . 19668 1 317 . 1 1 27 27 ILE HG21 H 1 0.896 0.013 . 1 . . . A 27 ILE HG21 . 19668 1 318 . 1 1 27 27 ILE HG22 H 1 0.896 0.013 . 1 . . . A 27 ILE HG22 . 19668 1 319 . 1 1 27 27 ILE HG23 H 1 0.896 0.013 . 1 . . . A 27 ILE HG23 . 19668 1 320 . 1 1 27 27 ILE HD11 H 1 0.890 0.015 . 1 . . . A 27 ILE HD11 . 19668 1 321 . 1 1 27 27 ILE HD12 H 1 0.890 0.015 . 1 . . . A 27 ILE HD12 . 19668 1 322 . 1 1 27 27 ILE HD13 H 1 0.890 0.015 . 1 . . . A 27 ILE HD13 . 19668 1 323 . 1 1 27 27 ILE C C 13 177.639 0.002 . 1 . . . A 27 ILE C . 19668 1 324 . 1 1 27 27 ILE CA C 13 63.624 0.072 . 1 . . . A 27 ILE CA . 19668 1 325 . 1 1 27 27 ILE CB C 13 36.955 0.151 . 1 . . . A 27 ILE CB . 19668 1 326 . 1 1 27 27 ILE CG1 C 13 29.289 0.100 . 1 . . . A 27 ILE CG1 . 19668 1 327 . 1 1 27 27 ILE CG2 C 13 19.148 0.071 . 1 . . . A 27 ILE CG2 . 19668 1 328 . 1 1 27 27 ILE CD1 C 13 12.758 0.094 . 1 . . . A 27 ILE CD1 . 19668 1 329 . 1 1 27 27 ILE N N 15 118.726 0.070 . 1 . . . A 27 ILE N . 19668 1 330 . 1 1 28 28 GLU H H 1 7.867 0.003 . 1 . . . A 28 GLU H . 19668 1 331 . 1 1 28 28 GLU HA H 1 4.013 0.006 . 1 . . . A 28 GLU HA . 19668 1 332 . 1 1 28 28 GLU HB2 H 1 2.113 0.003 . 2 . . . A 28 GLU HB2 . 19668 1 333 . 1 1 28 28 GLU HB3 H 1 2.113 0.003 . 2 . . . A 28 GLU HB3 . 19668 1 334 . 1 1 28 28 GLU HG2 H 1 2.317 0.006 . 2 . . . A 28 GLU HG2 . 19668 1 335 . 1 1 28 28 GLU HG3 H 1 2.423 0.004 . 2 . . . A 28 GLU HG3 . 19668 1 336 . 1 1 28 28 GLU C C 13 179.447 0.001 . 1 . . . A 28 GLU C . 19668 1 337 . 1 1 28 28 GLU CA C 13 59.583 0.009 . 1 . . . A 28 GLU CA . 19668 1 338 . 1 1 28 28 GLU CB C 13 29.060 0.076 . 1 . . . A 28 GLU CB . 19668 1 339 . 1 1 28 28 GLU CG C 13 36.161 0.035 . 1 . . . A 28 GLU CG . 19668 1 340 . 1 1 28 28 GLU N N 15 119.843 0.032 . 1 . . . A 28 GLU N . 19668 1 341 . 1 1 29 29 GLU H H 1 7.755 0.001 . 1 . . . A 29 GLU H . 19668 1 342 . 1 1 29 29 GLU HA H 1 4.087 0.011 . 1 . . . A 29 GLU HA . 19668 1 343 . 1 1 29 29 GLU HB2 H 1 2.133 0.006 . 2 . . . A 29 GLU HB2 . 19668 1 344 . 1 1 29 29 GLU HB3 H 1 2.174 0.017 . 2 . . . A 29 GLU HB3 . 19668 1 345 . 1 1 29 29 GLU HG2 H 1 2.287 0.012 . 2 . . . A 29 GLU HG2 . 19668 1 346 . 1 1 29 29 GLU HG3 H 1 2.393 0.008 . 2 . . . A 29 GLU HG3 . 19668 1 347 . 1 1 29 29 GLU C C 13 179.310 0.078 . 1 . . . A 29 GLU C . 19668 1 348 . 1 1 29 29 GLU CA C 13 59.280 0.033 . 1 . . . A 29 GLU CA . 19668 1 349 . 1 1 29 29 GLU CB C 13 29.336 0.074 . 1 . . . A 29 GLU CB . 19668 1 350 . 1 1 29 29 GLU CG C 13 36.149 0.023 . 1 . . . A 29 GLU CG . 19668 1 351 . 1 1 29 29 GLU N N 15 118.447 0.034 . 1 . . . A 29 GLU N . 19668 1 352 . 1 1 30 30 LEU H H 1 7.785 0.004 . 1 . . . A 30 LEU H . 19668 1 353 . 1 1 30 30 LEU HA H 1 4.096 0.015 . 1 . . . A 30 LEU HA . 19668 1 354 . 1 1 30 30 LEU HB2 H 1 1.478 0.015 . 2 . . . A 30 LEU HB2 . 19668 1 355 . 1 1 30 30 LEU HB3 H 1 1.980 0.014 . 2 . . . A 30 LEU HB3 . 19668 1 356 . 1 1 30 30 LEU HG H 1 1.842 0.009 . 1 . . . A 30 LEU HG . 19668 1 357 . 1 1 30 30 LEU HD11 H 1 0.877 0.016 . 2 . . . A 30 LEU HD11 . 19668 1 358 . 1 1 30 30 LEU HD12 H 1 0.877 0.016 . 2 . . . A 30 LEU HD12 . 19668 1 359 . 1 1 30 30 LEU HD13 H 1 0.877 0.016 . 2 . . . A 30 LEU HD13 . 19668 1 360 . 1 1 30 30 LEU HD21 H 1 0.841 0.014 . 2 . . . A 30 LEU HD21 . 19668 1 361 . 1 1 30 30 LEU HD22 H 1 0.841 0.014 . 2 . . . A 30 LEU HD22 . 19668 1 362 . 1 1 30 30 LEU HD23 H 1 0.841 0.014 . 2 . . . A 30 LEU HD23 . 19668 1 363 . 1 1 30 30 LEU C C 13 178.928 0.002 . 1 . . . A 30 LEU C . 19668 1 364 . 1 1 30 30 LEU CA C 13 58.105 0.092 . 1 . . . A 30 LEU CA . 19668 1 365 . 1 1 30 30 LEU CB C 13 41.680 0.104 . 1 . . . A 30 LEU CB . 19668 1 366 . 1 1 30 30 LEU CG C 13 27.006 0.066 . 1 . . . A 30 LEU CG . 19668 1 367 . 1 1 30 30 LEU CD1 C 13 26.096 0.096 . 1 . . . A 30 LEU CD1 . 19668 1 368 . 1 1 30 30 LEU CD2 C 13 23.557 0.090 . 1 . . . A 30 LEU CD2 . 19668 1 369 . 1 1 30 30 LEU N N 15 121.135 0.026 . 1 . . . A 30 LEU N . 19668 1 370 . 1 1 31 31 LYS H H 1 8.413 0.001 . 1 . . . A 31 LYS H . 19668 1 371 . 1 1 31 31 LYS HA H 1 3.870 0.015 . 1 . . . A 31 LYS HA . 19668 1 372 . 1 1 31 31 LYS HB2 H 1 1.908 0.014 . 2 . . . A 31 LYS HB2 . 19668 1 373 . 1 1 31 31 LYS HB3 H 1 2.003 0.018 . 2 . . . A 31 LYS HB3 . 19668 1 374 . 1 1 31 31 LYS HG2 H 1 1.323 0.011 . 2 . . . A 31 LYS HG2 . 19668 1 375 . 1 1 31 31 LYS HG3 H 1 1.677 0.016 . 2 . . . A 31 LYS HG3 . 19668 1 376 . 1 1 31 31 LYS HD2 H 1 1.707 0.013 . 2 . . . A 31 LYS HD2 . 19668 1 377 . 1 1 31 31 LYS HD3 H 1 1.707 0.013 . 2 . . . A 31 LYS HD3 . 19668 1 378 . 1 1 31 31 LYS HE2 H 1 2.934 0.032 . 2 . . . A 31 LYS HE2 . 19668 1 379 . 1 1 31 31 LYS HE3 H 1 2.934 0.032 . 2 . . . A 31 LYS HE3 . 19668 1 380 . 1 1 31 31 LYS C C 13 179.104 0.003 . 1 . . . A 31 LYS C . 19668 1 381 . 1 1 31 31 LYS CA C 13 60.716 0.090 . 1 . . . A 31 LYS CA . 19668 1 382 . 1 1 31 31 LYS CB C 13 32.256 0.065 . 1 . . . A 31 LYS CB . 19668 1 383 . 1 1 31 31 LYS CG C 13 26.288 0.037 . 1 . . . A 31 LYS CG . 19668 1 384 . 1 1 31 31 LYS CD C 13 29.723 0.091 . 1 . . . A 31 LYS CD . 19668 1 385 . 1 1 31 31 LYS CE C 13 42.192 0.034 . 1 . . . A 31 LYS CE . 19668 1 386 . 1 1 31 31 LYS N N 15 119.130 0.020 . 1 . . . A 31 LYS N . 19668 1 387 . 1 1 32 32 LYS H H 1 7.826 0.001 . 1 . . . A 32 LYS H . 19668 1 388 . 1 1 32 32 LYS HA H 1 4.102 0.008 . 1 . . . A 32 LYS HA . 19668 1 389 . 1 1 32 32 LYS HB2 H 1 1.964 0.007 . 2 . . . A 32 LYS HB2 . 19668 1 390 . 1 1 32 32 LYS HB3 H 1 1.964 0.007 . 2 . . . A 32 LYS HB3 . 19668 1 391 . 1 1 32 32 LYS HG2 H 1 1.486 0.007 . 2 . . . A 32 LYS HG2 . 19668 1 392 . 1 1 32 32 LYS HG3 H 1 1.644 0.004 . 2 . . . A 32 LYS HG3 . 19668 1 393 . 1 1 32 32 LYS HD2 H 1 1.718 0.012 . 2 . . . A 32 LYS HD2 . 19668 1 394 . 1 1 32 32 LYS HD3 H 1 1.718 0.012 . 2 . . . A 32 LYS HD3 . 19668 1 395 . 1 1 32 32 LYS HE2 H 1 2.985 0.006 . 2 . . . A 32 LYS HE2 . 19668 1 396 . 1 1 32 32 LYS HE3 H 1 2.985 0.006 . 2 . . . A 32 LYS HE3 . 19668 1 397 . 1 1 32 32 LYS C C 13 179.420 0.003 . 1 . . . A 32 LYS C . 19668 1 398 . 1 1 32 32 LYS CA C 13 59.457 0.071 . 1 . . . A 32 LYS CA . 19668 1 399 . 1 1 32 32 LYS CB C 13 32.266 0.066 . 1 . . . A 32 LYS CB . 19668 1 400 . 1 1 32 32 LYS CG C 13 25.294 0.081 . 1 . . . A 32 LYS CG . 19668 1 401 . 1 1 32 32 LYS CD C 13 29.368 0.055 . 1 . . . A 32 LYS CD . 19668 1 402 . 1 1 32 32 LYS CE C 13 42.167 0.052 . 1 . . . A 32 LYS CE . 19668 1 403 . 1 1 32 32 LYS N N 15 119.200 0.015 . 1 . . . A 32 LYS N . 19668 1 404 . 1 1 33 33 LYS H H 1 8.003 0.002 . 1 . . . A 33 LYS H . 19668 1 405 . 1 1 33 33 LYS HA H 1 4.163 0.004 . 1 . . . A 33 LYS HA . 19668 1 406 . 1 1 33 33 LYS HB2 H 1 2.004 0.000 . 2 . . . A 33 LYS HB2 . 19668 1 407 . 1 1 33 33 LYS HB3 H 1 2.046 0.017 . 2 . . . A 33 LYS HB3 . 19668 1 408 . 1 1 33 33 LYS HG2 H 1 1.615 0.003 . 2 . . . A 33 LYS HG2 . 19668 1 409 . 1 1 33 33 LYS HG3 H 1 1.615 0.003 . 2 . . . A 33 LYS HG3 . 19668 1 410 . 1 1 33 33 LYS HD2 H 1 1.736 0.010 . 2 . . . A 33 LYS HD2 . 19668 1 411 . 1 1 33 33 LYS HD3 H 1 1.736 0.010 . 2 . . . A 33 LYS HD3 . 19668 1 412 . 1 1 33 33 LYS HE2 H 1 2.947 0.029 . 2 . . . A 33 LYS HE2 . 19668 1 413 . 1 1 33 33 LYS HE3 H 1 2.947 0.029 . 2 . . . A 33 LYS HE3 . 19668 1 414 . 1 1 33 33 LYS C C 13 179.174 0.003 . 1 . . . A 33 LYS C . 19668 1 415 . 1 1 33 33 LYS CA C 13 58.748 0.015 . 1 . . . A 33 LYS CA . 19668 1 416 . 1 1 33 33 LYS CB C 13 31.739 0.024 . 1 . . . A 33 LYS CB . 19668 1 417 . 1 1 33 33 LYS CG C 13 25.171 0.013 . 1 . . . A 33 LYS CG . 19668 1 418 . 1 1 33 33 LYS CD C 13 28.761 0.106 . 1 . . . A 33 LYS CD . 19668 1 419 . 1 1 33 33 LYS CE C 13 41.954 0.055 . 1 . . . A 33 LYS CE . 19668 1 420 . 1 1 33 33 LYS N N 15 120.322 0.018 . 1 . . . A 33 LYS N . 19668 1 421 . 1 1 34 34 TYR H H 1 8.614 0.001 . 1 . . . A 34 TYR H . 19668 1 422 . 1 1 34 34 TYR HA H 1 4.056 0.017 . 1 . . . A 34 TYR HA . 19668 1 423 . 1 1 34 34 TYR HB2 H 1 3.082 0.021 . 2 . . . A 34 TYR HB2 . 19668 1 424 . 1 1 34 34 TYR HB3 H 1 3.292 0.020 . 2 . . . A 34 TYR HB3 . 19668 1 425 . 1 1 34 34 TYR HD1 H 1 6.996 0.004 . 3 . . . A 34 TYR HD1 . 19668 1 426 . 1 1 34 34 TYR HD2 H 1 6.996 0.004 . 3 . . . A 34 TYR HD2 . 19668 1 427 . 1 1 34 34 TYR HE1 H 1 6.840 0.004 . 3 . . . A 34 TYR HE1 . 19668 1 428 . 1 1 34 34 TYR HE2 H 1 6.840 0.004 . 3 . . . A 34 TYR HE2 . 19668 1 429 . 1 1 34 34 TYR C C 13 176.356 0.002 . 1 . . . A 34 TYR C . 19668 1 430 . 1 1 34 34 TYR CA C 13 61.055 4.094 . 1 . . . A 34 TYR CA . 19668 1 431 . 1 1 34 34 TYR CB C 13 38.027 0.068 . 1 . . . A 34 TYR CB . 19668 1 432 . 1 1 34 34 TYR CD1 C 13 132.698 0.007 . 3 . . . A 34 TYR CD1 . 19668 1 433 . 1 1 34 34 TYR CD2 C 13 132.698 0.007 . 3 . . . A 34 TYR CD2 . 19668 1 434 . 1 1 34 34 TYR CE1 C 13 117.938 0.022 . 3 . . . A 34 TYR CE1 . 19668 1 435 . 1 1 34 34 TYR CE2 C 13 117.938 0.022 . 3 . . . A 34 TYR CE2 . 19668 1 436 . 1 1 34 34 TYR N N 15 120.223 0.026 . 1 . . . A 34 TYR N . 19668 1 437 . 1 1 35 35 GLU H H 1 8.103 0.002 . 1 . . . A 35 GLU H . 19668 1 438 . 1 1 35 35 GLU HA H 1 3.725 0.011 . 1 . . . A 35 GLU HA . 19668 1 439 . 1 1 35 35 GLU HB2 H 1 2.125 0.001 . 2 . . . A 35 GLU HB2 . 19668 1 440 . 1 1 35 35 GLU HB3 H 1 2.172 0.010 . 2 . . . A 35 GLU HB3 . 19668 1 441 . 1 1 35 35 GLU HG2 H 1 2.467 0.008 . 2 . . . A 35 GLU HG2 . 19668 1 442 . 1 1 35 35 GLU HG3 H 1 2.507 0.007 . 2 . . . A 35 GLU HG3 . 19668 1 443 . 1 1 35 35 GLU C C 13 179.787 0.004 . 1 . . . A 35 GLU C . 19668 1 444 . 1 1 35 35 GLU CA C 13 59.439 0.070 . 1 . . . A 35 GLU CA . 19668 1 445 . 1 1 35 35 GLU CB C 13 29.128 0.087 . 1 . . . A 35 GLU CB . 19668 1 446 . 1 1 35 35 GLU CG C 13 35.991 0.032 . 1 . . . A 35 GLU CG . 19668 1 447 . 1 1 35 35 GLU N N 15 118.813 0.020 . 1 . . . A 35 GLU N . 19668 1 448 . 1 1 36 36 GLU H H 1 8.028 0.003 . 1 . . . A 36 GLU H . 19668 1 449 . 1 1 36 36 GLU HA H 1 4.014 0.001 . 1 . . . A 36 GLU HA . 19668 1 450 . 1 1 36 36 GLU HB2 H 1 2.177 0.007 . 2 . . . A 36 GLU HB2 . 19668 1 451 . 1 1 36 36 GLU HB3 H 1 2.177 0.007 . 2 . . . A 36 GLU HB3 . 19668 1 452 . 1 1 36 36 GLU HG2 H 1 2.464 0.009 . 2 . . . A 36 GLU HG2 . 19668 1 453 . 1 1 36 36 GLU HG3 H 1 2.464 0.009 . 2 . . . A 36 GLU HG3 . 19668 1 454 . 1 1 36 36 GLU C C 13 179.295 0.002 . 1 . . . A 36 GLU C . 19668 1 455 . 1 1 36 36 GLU CA C 13 59.263 0.042 . 1 . . . A 36 GLU CA . 19668 1 456 . 1 1 36 36 GLU CB C 13 29.569 0.047 . 1 . . . A 36 GLU CB . 19668 1 457 . 1 1 36 36 GLU CG C 13 36.313 0.100 . 1 . . . A 36 GLU CG . 19668 1 458 . 1 1 36 36 GLU N N 15 119.670 0.022 . 1 . . . A 36 GLU N . 19668 1 459 . 1 1 37 37 LEU H H 1 8.176 0.001 . 1 . . . A 37 LEU H . 19668 1 460 . 1 1 37 37 LEU HA H 1 4.019 0.016 . 1 . . . A 37 LEU HA . 19668 1 461 . 1 1 37 37 LEU HB2 H 1 1.448 0.017 . 2 . . . A 37 LEU HB2 . 19668 1 462 . 1 1 37 37 LEU HB3 H 1 1.833 0.013 . 2 . . . A 37 LEU HB3 . 19668 1 463 . 1 1 37 37 LEU HG H 1 1.794 0.018 . 1 . . . A 37 LEU HG . 19668 1 464 . 1 1 37 37 LEU HD11 H 1 0.887 0.009 . 2 . . . A 37 LEU HD11 . 19668 1 465 . 1 1 37 37 LEU HD12 H 1 0.887 0.009 . 2 . . . A 37 LEU HD12 . 19668 1 466 . 1 1 37 37 LEU HD13 H 1 0.887 0.009 . 2 . . . A 37 LEU HD13 . 19668 1 467 . 1 1 37 37 LEU HD21 H 1 0.900 0.008 . 2 . . . A 37 LEU HD21 . 19668 1 468 . 1 1 37 37 LEU HD22 H 1 0.900 0.008 . 2 . . . A 37 LEU HD22 . 19668 1 469 . 1 1 37 37 LEU HD23 H 1 0.900 0.008 . 2 . . . A 37 LEU HD23 . 19668 1 470 . 1 1 37 37 LEU C C 13 178.277 0.002 . 1 . . . A 37 LEU C . 19668 1 471 . 1 1 37 37 LEU CA C 13 57.840 0.069 . 1 . . . A 37 LEU CA . 19668 1 472 . 1 1 37 37 LEU CB C 13 41.629 0.085 . 1 . . . A 37 LEU CB . 19668 1 473 . 1 1 37 37 LEU CG C 13 27.014 0.129 . 1 . . . A 37 LEU CG . 19668 1 474 . 1 1 37 37 LEU CD1 C 13 25.348 0.133 . 1 . . . A 37 LEU CD1 . 19668 1 475 . 1 1 37 37 LEU CD2 C 13 24.803 0.171 . 1 . . . A 37 LEU CD2 . 19668 1 476 . 1 1 37 37 LEU N N 15 121.416 0.011 . 1 . . . A 37 LEU N . 19668 1 477 . 1 1 38 38 LYS H H 1 8.260 0.001 . 1 . . . A 38 LYS H . 19668 1 478 . 1 1 38 38 LYS HA H 1 3.660 0.015 . 1 . . . A 38 LYS HA . 19668 1 479 . 1 1 38 38 LYS HB2 H 1 1.478 0.013 . 2 . . . A 38 LYS HB2 . 19668 1 480 . 1 1 38 38 LYS HB3 H 1 1.688 0.011 . 2 . . . A 38 LYS HB3 . 19668 1 481 . 1 1 38 38 LYS HG2 H 1 1.181 0.010 . 2 . . . A 38 LYS HG2 . 19668 1 482 . 1 1 38 38 LYS HG3 H 1 1.231 0.009 . 2 . . . A 38 LYS HG3 . 19668 1 483 . 1 1 38 38 LYS HE2 H 1 2.853 0.013 . 2 . . . A 38 LYS HE2 . 19668 1 484 . 1 1 38 38 LYS HE3 H 1 2.853 0.013 . 2 . . . A 38 LYS HE3 . 19668 1 485 . 1 1 38 38 LYS C C 13 178.923 0.002 . 1 . . . A 38 LYS C . 19668 1 486 . 1 1 38 38 LYS CA C 13 60.400 0.088 . 1 . . . A 38 LYS CA . 19668 1 487 . 1 1 38 38 LYS CB C 13 32.062 0.042 . 1 . . . A 38 LYS CB . 19668 1 488 . 1 1 38 38 LYS CG C 13 24.995 0.026 . 1 . . . A 38 LYS CG . 19668 1 489 . 1 1 38 38 LYS CD C 13 29.578 0.000 . 1 . . . A 38 LYS CD . 19668 1 490 . 1 1 38 38 LYS CE C 13 41.817 0.023 . 1 . . . A 38 LYS CE . 19668 1 491 . 1 1 38 38 LYS N N 15 118.998 0.022 . 1 . . . A 38 LYS N . 19668 1 492 . 1 1 39 39 LYS H H 1 7.380 0.001 . 1 . . . A 39 LYS H . 19668 1 493 . 1 1 39 39 LYS HA H 1 4.080 0.009 . 1 . . . A 39 LYS HA . 19668 1 494 . 1 1 39 39 LYS HB2 H 1 1.900 0.005 . 2 . . . A 39 LYS HB2 . 19668 1 495 . 1 1 39 39 LYS HB3 H 1 1.900 0.005 . 2 . . . A 39 LYS HB3 . 19668 1 496 . 1 1 39 39 LYS HG2 H 1 1.424 0.004 . 2 . . . A 39 LYS HG2 . 19668 1 497 . 1 1 39 39 LYS HG3 H 1 1.522 0.011 . 2 . . . A 39 LYS HG3 . 19668 1 498 . 1 1 39 39 LYS HD2 H 1 1.692 0.005 . 2 . . . A 39 LYS HD2 . 19668 1 499 . 1 1 39 39 LYS HD3 H 1 1.692 0.005 . 2 . . . A 39 LYS HD3 . 19668 1 500 . 1 1 39 39 LYS HE2 H 1 2.981 0.000 . 2 . . . A 39 LYS HE2 . 19668 1 501 . 1 1 39 39 LYS HE3 H 1 2.981 0.000 . 2 . . . A 39 LYS HE3 . 19668 1 502 . 1 1 39 39 LYS C C 13 178.687 0.002 . 1 . . . A 39 LYS C . 19668 1 503 . 1 1 39 39 LYS CA C 13 58.936 0.014 . 1 . . . A 39 LYS CA . 19668 1 504 . 1 1 39 39 LYS CB C 13 32.149 0.002 . 1 . . . A 39 LYS CB . 19668 1 505 . 1 1 39 39 LYS CG C 13 24.892 0.034 . 1 . . . A 39 LYS CG . 19668 1 506 . 1 1 39 39 LYS CD C 13 29.028 0.043 . 1 . . . A 39 LYS CD . 19668 1 507 . 1 1 39 39 LYS CE C 13 42.118 0.000 . 1 . . . A 39 LYS CE . 19668 1 508 . 1 1 39 39 LYS N N 15 118.070 0.009 . 1 . . . A 39 LYS N . 19668 1 509 . 1 1 40 40 LYS H H 1 7.919 0.001 . 1 . . . A 40 LYS H . 19668 1 510 . 1 1 40 40 LYS HA H 1 4.059 0.008 . 1 . . . A 40 LYS HA . 19668 1 511 . 1 1 40 40 LYS HB2 H 1 1.883 0.066 . 2 . . . A 40 LYS HB2 . 19668 1 512 . 1 1 40 40 LYS HB3 H 1 2.018 0.022 . 2 . . . A 40 LYS HB3 . 19668 1 513 . 1 1 40 40 LYS HG2 H 1 1.498 0.006 . 2 . . . A 40 LYS HG2 . 19668 1 514 . 1 1 40 40 LYS HG3 H 1 1.613 0.012 . 2 . . . A 40 LYS HG3 . 19668 1 515 . 1 1 40 40 LYS HD2 H 1 1.648 0.002 . 2 . . . A 40 LYS HD2 . 19668 1 516 . 1 1 40 40 LYS HD3 H 1 1.648 0.002 . 2 . . . A 40 LYS HD3 . 19668 1 517 . 1 1 40 40 LYS HE2 H 1 2.920 0.009 . 2 . . . A 40 LYS HE2 . 19668 1 518 . 1 1 40 40 LYS HE3 H 1 2.920 0.009 . 2 . . . A 40 LYS HE3 . 19668 1 519 . 1 1 40 40 LYS C C 13 179.758 0.002 . 1 . . . A 40 LYS C . 19668 1 520 . 1 1 40 40 LYS CA C 13 59.062 0.091 . 1 . . . A 40 LYS CA . 19668 1 521 . 1 1 40 40 LYS CB C 13 32.388 0.056 . 1 . . . A 40 LYS CB . 19668 1 522 . 1 1 40 40 LYS CG C 13 25.502 0.059 . 1 . . . A 40 LYS CG . 19668 1 523 . 1 1 40 40 LYS CD C 13 29.430 0.001 . 1 . . . A 40 LYS CD . 19668 1 524 . 1 1 40 40 LYS CE C 13 42.056 0.023 . 1 . . . A 40 LYS CE . 19668 1 525 . 1 1 40 40 LYS N N 15 118.894 0.029 . 1 . . . A 40 LYS N . 19668 1 526 . 1 1 41 41 ILE H H 1 8.199 0.001 . 1 . . . A 41 ILE H . 19668 1 527 . 1 1 41 41 ILE HA H 1 3.697 0.022 . 1 . . . A 41 ILE HA . 19668 1 528 . 1 1 41 41 ILE HB H 1 1.959 0.013 . 1 . . . A 41 ILE HB . 19668 1 529 . 1 1 41 41 ILE HG12 H 1 1.061 0.016 . 2 . . . A 41 ILE HG12 . 19668 1 530 . 1 1 41 41 ILE HG13 H 1 1.735 0.017 . 2 . . . A 41 ILE HG13 . 19668 1 531 . 1 1 41 41 ILE HG21 H 1 0.910 0.015 . 1 . . . A 41 ILE HG21 . 19668 1 532 . 1 1 41 41 ILE HG22 H 1 0.910 0.015 . 1 . . . A 41 ILE HG22 . 19668 1 533 . 1 1 41 41 ILE HG23 H 1 0.910 0.015 . 1 . . . A 41 ILE HG23 . 19668 1 534 . 1 1 41 41 ILE HD11 H 1 0.743 0.013 . 1 . . . A 41 ILE HD11 . 19668 1 535 . 1 1 41 41 ILE HD12 H 1 0.743 0.013 . 1 . . . A 41 ILE HD12 . 19668 1 536 . 1 1 41 41 ILE HD13 H 1 0.743 0.013 . 1 . . . A 41 ILE HD13 . 19668 1 537 . 1 1 41 41 ILE C C 13 178.211 0.001 . 1 . . . A 41 ILE C . 19668 1 538 . 1 1 41 41 ILE CA C 13 64.714 0.095 . 1 . . . A 41 ILE CA . 19668 1 539 . 1 1 41 41 ILE CB C 13 37.839 0.088 . 1 . . . A 41 ILE CB . 19668 1 540 . 1 1 41 41 ILE CG1 C 13 30.428 0.073 . 1 . . . A 41 ILE CG1 . 19668 1 541 . 1 1 41 41 ILE CG2 C 13 17.920 0.093 . 1 . . . A 41 ILE CG2 . 19668 1 542 . 1 1 41 41 ILE CD1 C 13 14.557 0.063 . 1 . . . A 41 ILE CD1 . 19668 1 543 . 1 1 41 41 ILE N N 15 118.270 0.009 . 1 . . . A 41 ILE N . 19668 1 544 . 1 1 42 42 GLU H H 1 7.738 0.002 . 1 . . . A 42 GLU H . 19668 1 545 . 1 1 42 42 GLU HA H 1 4.091 0.010 . 1 . . . A 42 GLU HA . 19668 1 546 . 1 1 42 42 GLU HB2 H 1 2.162 0.006 . 2 . . . A 42 GLU HB2 . 19668 1 547 . 1 1 42 42 GLU HB3 H 1 2.211 0.011 . 2 . . . A 42 GLU HB3 . 19668 1 548 . 1 1 42 42 GLU HG2 H 1 2.329 0.011 . 2 . . . A 42 GLU HG2 . 19668 1 549 . 1 1 42 42 GLU HG3 H 1 2.502 0.007 . 2 . . . A 42 GLU HG3 . 19668 1 550 . 1 1 42 42 GLU C C 13 178.736 0.001 . 1 . . . A 42 GLU C . 19668 1 551 . 1 1 42 42 GLU CA C 13 58.880 0.100 . 1 . . . A 42 GLU CA . 19668 1 552 . 1 1 42 42 GLU CB C 13 29.391 0.011 . 1 . . . A 42 GLU CB . 19668 1 553 . 1 1 42 42 GLU CG C 13 36.168 0.015 . 1 . . . A 42 GLU CG . 19668 1 554 . 1 1 42 42 GLU N N 15 120.117 0.019 . 1 . . . A 42 GLU N . 19668 1 555 . 1 1 43 43 GLU H H 1 7.698 0.001 . 1 . . . A 43 GLU H . 19668 1 556 . 1 1 43 43 GLU HA H 1 4.299 0.010 . 1 . . . A 43 GLU HA . 19668 1 557 . 1 1 43 43 GLU HB2 H 1 2.043 0.006 . 2 . . . A 43 GLU HB2 . 19668 1 558 . 1 1 43 43 GLU HB3 H 1 2.187 0.002 . 2 . . . A 43 GLU HB3 . 19668 1 559 . 1 1 43 43 GLU HG2 H 1 2.300 0.015 . 2 . . . A 43 GLU HG2 . 19668 1 560 . 1 1 43 43 GLU HG3 H 1 2.480 0.017 . 2 . . . A 43 GLU HG3 . 19668 1 561 . 1 1 43 43 GLU C C 13 177.658 0.001 . 1 . . . A 43 GLU C . 19668 1 562 . 1 1 43 43 GLU CA C 13 56.793 0.082 . 1 . . . A 43 GLU CA . 19668 1 563 . 1 1 43 43 GLU CB C 13 29.933 0.082 . 1 . . . A 43 GLU CB . 19668 1 564 . 1 1 43 43 GLU CG C 13 36.186 0.024 . 1 . . . A 43 GLU CG . 19668 1 565 . 1 1 43 43 GLU N N 15 117.194 0.006 . 1 . . . A 43 GLU N . 19668 1 566 . 1 1 44 44 LEU H H 1 7.593 0.001 . 1 . . . A 44 LEU H . 19668 1 567 . 1 1 44 44 LEU HA H 1 4.239 0.016 . 1 . . . A 44 LEU HA . 19668 1 568 . 1 1 44 44 LEU HB2 H 1 1.593 0.013 . 2 . . . A 44 LEU HB2 . 19668 1 569 . 1 1 44 44 LEU HB3 H 1 1.955 0.013 . 2 . . . A 44 LEU HB3 . 19668 1 570 . 1 1 44 44 LEU HG H 1 2.024 0.011 . 1 . . . A 44 LEU HG . 19668 1 571 . 1 1 44 44 LEU HD11 H 1 0.839 0.010 . 2 . . . A 44 LEU HD11 . 19668 1 572 . 1 1 44 44 LEU HD12 H 1 0.839 0.010 . 2 . . . A 44 LEU HD12 . 19668 1 573 . 1 1 44 44 LEU HD13 H 1 0.839 0.010 . 2 . . . A 44 LEU HD13 . 19668 1 574 . 1 1 44 44 LEU HD21 H 1 0.924 0.013 . 2 . . . A 44 LEU HD21 . 19668 1 575 . 1 1 44 44 LEU HD22 H 1 0.924 0.013 . 2 . . . A 44 LEU HD22 . 19668 1 576 . 1 1 44 44 LEU HD23 H 1 0.924 0.013 . 2 . . . A 44 LEU HD23 . 19668 1 577 . 1 1 44 44 LEU C C 13 178.682 0.002 . 1 . . . A 44 LEU C . 19668 1 578 . 1 1 44 44 LEU CA C 13 56.496 0.078 . 1 . . . A 44 LEU CA . 19668 1 579 . 1 1 44 44 LEU CB C 13 42.647 0.092 . 1 . . . A 44 LEU CB . 19668 1 580 . 1 1 44 44 LEU CG C 13 26.454 0.041 . 1 . . . A 44 LEU CG . 19668 1 581 . 1 1 44 44 LEU CD1 C 13 23.863 0.096 . 1 . . . A 44 LEU CD1 . 19668 1 582 . 1 1 44 44 LEU CD2 C 13 26.070 0.078 . 1 . . . A 44 LEU CD2 . 19668 1 583 . 1 1 44 44 LEU N N 15 120.812 0.013 . 1 . . . A 44 LEU N . 19668 1 584 . 1 1 45 45 GLY H H 1 8.234 0.003 . 1 . . . A 45 GLY H . 19668 1 585 . 1 1 45 45 GLY HA2 H 1 3.927 0.010 . 2 . . . A 45 GLY HA2 . 19668 1 586 . 1 1 45 45 GLY HA3 H 1 4.030 0.008 . 2 . . . A 45 GLY HA3 . 19668 1 587 . 1 1 45 45 GLY C C 13 174.957 0.001 . 1 . . . A 45 GLY C . 19668 1 588 . 1 1 45 45 GLY CA C 13 46.086 0.072 . 1 . . . A 45 GLY CA . 19668 1 589 . 1 1 45 45 GLY N N 15 108.681 0.013 . 1 . . . A 45 GLY N . 19668 1 590 . 1 1 46 46 GLY H H 1 8.182 0.001 . 1 . . . A 46 GLY H . 19668 1 591 . 1 1 46 46 GLY HA2 H 1 3.922 0.010 . 2 . . . A 46 GLY HA2 . 19668 1 592 . 1 1 46 46 GLY HA3 H 1 4.166 0.010 . 2 . . . A 46 GLY HA3 . 19668 1 593 . 1 1 46 46 GLY C C 13 174.777 0.001 . 1 . . . A 46 GLY C . 19668 1 594 . 1 1 46 46 GLY CA C 13 45.364 0.100 . 1 . . . A 46 GLY CA . 19668 1 595 . 1 1 46 46 GLY N N 15 108.057 0.019 . 1 . . . A 46 GLY N . 19668 1 596 . 1 1 47 47 GLY H H 1 8.087 0.001 . 1 . . . A 47 GLY H . 19668 1 597 . 1 1 47 47 GLY HA2 H 1 3.997 0.010 . 2 . . . A 47 GLY HA2 . 19668 1 598 . 1 1 47 47 GLY HA3 H 1 4.173 0.013 . 2 . . . A 47 GLY HA3 . 19668 1 599 . 1 1 47 47 GLY C C 13 174.572 0.003 . 1 . . . A 47 GLY C . 19668 1 600 . 1 1 47 47 GLY CA C 13 45.155 0.047 . 1 . . . A 47 GLY CA . 19668 1 601 . 1 1 47 47 GLY N N 15 108.494 0.014 . 1 . . . A 47 GLY N . 19668 1 602 . 1 1 48 48 GLY H H 1 8.323 0.001 . 1 . . . A 48 GLY H . 19668 1 603 . 1 1 48 48 GLY HA2 H 1 4.000 0.010 . 2 . . . A 48 GLY HA2 . 19668 1 604 . 1 1 48 48 GLY HA3 H 1 4.034 0.008 . 2 . . . A 48 GLY HA3 . 19668 1 605 . 1 1 48 48 GLY C C 13 174.495 0.014 . 1 . . . A 48 GLY C . 19668 1 606 . 1 1 48 48 GLY CA C 13 45.454 0.005 . 1 . . . A 48 GLY CA . 19668 1 607 . 1 1 48 48 GLY N N 15 108.285 0.017 . 1 . . . A 48 GLY N . 19668 1 608 . 1 1 49 49 GLU H H 1 8.483 0.002 . 1 . . . A 49 GLU H . 19668 1 609 . 1 1 49 49 GLU HA H 1 4.417 0.009 . 1 . . . A 49 GLU HA . 19668 1 610 . 1 1 49 49 GLU HB2 H 1 2.023 0.006 . 2 . . . A 49 GLU HB2 . 19668 1 611 . 1 1 49 49 GLU HB3 H 1 2.138 0.008 . 2 . . . A 49 GLU HB3 . 19668 1 612 . 1 1 49 49 GLU HG2 H 1 2.309 0.007 . 2 . . . A 49 GLU HG2 . 19668 1 613 . 1 1 49 49 GLU HG3 H 1 2.346 0.019 . 2 . . . A 49 GLU HG3 . 19668 1 614 . 1 1 49 49 GLU C C 13 177.226 0.003 . 1 . . . A 49 GLU C . 19668 1 615 . 1 1 49 49 GLU CA C 13 56.571 0.025 . 1 . . . A 49 GLU CA . 19668 1 616 . 1 1 49 49 GLU CB C 13 29.666 0.084 . 1 . . . A 49 GLU CB . 19668 1 617 . 1 1 49 49 GLU CG C 13 36.473 0.029 . 1 . . . A 49 GLU CG . 19668 1 618 . 1 1 49 49 GLU N N 15 121.070 0.017 . 1 . . . A 49 GLU N . 19668 1 619 . 1 1 50 50 VAL H H 1 8.068 0.002 . 1 . . . A 50 VAL H . 19668 1 620 . 1 1 50 50 VAL HA H 1 3.781 0.013 . 1 . . . A 50 VAL HA . 19668 1 621 . 1 1 50 50 VAL HB H 1 2.137 0.009 . 1 . . . A 50 VAL HB . 19668 1 622 . 1 1 50 50 VAL HG11 H 1 0.913 0.015 . 2 . . . A 50 VAL HG11 . 19668 1 623 . 1 1 50 50 VAL HG12 H 1 0.913 0.015 . 2 . . . A 50 VAL HG12 . 19668 1 624 . 1 1 50 50 VAL HG13 H 1 0.913 0.015 . 2 . . . A 50 VAL HG13 . 19668 1 625 . 1 1 50 50 VAL HG21 H 1 0.981 0.009 . 2 . . . A 50 VAL HG21 . 19668 1 626 . 1 1 50 50 VAL HG22 H 1 0.981 0.009 . 2 . . . A 50 VAL HG22 . 19668 1 627 . 1 1 50 50 VAL HG23 H 1 0.981 0.009 . 2 . . . A 50 VAL HG23 . 19668 1 628 . 1 1 50 50 VAL C C 13 176.860 0.002 . 1 . . . A 50 VAL C . 19668 1 629 . 1 1 50 50 VAL CA C 13 65.080 0.066 . 1 . . . A 50 VAL CA . 19668 1 630 . 1 1 50 50 VAL CB C 13 32.253 0.050 . 1 . . . A 50 VAL CB . 19668 1 631 . 1 1 50 50 VAL CG1 C 13 21.152 0.066 . 1 . . . A 50 VAL CG1 . 19668 1 632 . 1 1 50 50 VAL CG2 C 13 21.962 0.103 . 1 . . . A 50 VAL CG2 . 19668 1 633 . 1 1 50 50 VAL N N 15 121.794 0.017 . 1 . . . A 50 VAL N . 19668 1 634 . 1 1 51 51 LYS H H 1 8.253 0.002 . 1 . . . A 51 LYS H . 19668 1 635 . 1 1 51 51 LYS HA H 1 4.207 0.024 . 1 . . . A 51 LYS HA . 19668 1 636 . 1 1 51 51 LYS HB2 H 1 1.890 0.003 . 2 . . . A 51 LYS HB2 . 19668 1 637 . 1 1 51 51 LYS HB3 H 1 1.890 0.003 . 2 . . . A 51 LYS HB3 . 19668 1 638 . 1 1 51 51 LYS HG2 H 1 1.488 0.001 . 2 . . . A 51 LYS HG2 . 19668 1 639 . 1 1 51 51 LYS HG3 H 1 1.488 0.001 . 2 . . . A 51 LYS HG3 . 19668 1 640 . 1 1 51 51 LYS HD2 H 1 1.740 0.006 . 2 . . . A 51 LYS HD2 . 19668 1 641 . 1 1 51 51 LYS HD3 H 1 1.740 0.006 . 2 . . . A 51 LYS HD3 . 19668 1 642 . 1 1 51 51 LYS HE2 H 1 3.009 0.000 . 2 . . . A 51 LYS HE2 . 19668 1 643 . 1 1 51 51 LYS HE3 H 1 3.009 0.000 . 2 . . . A 51 LYS HE3 . 19668 1 644 . 1 1 51 51 LYS C C 13 178.667 0.002 . 1 . . . A 51 LYS C . 19668 1 645 . 1 1 51 51 LYS CA C 13 59.335 0.100 . 1 . . . A 51 LYS CA . 19668 1 646 . 1 1 51 51 LYS CB C 13 32.258 0.005 . 1 . . . A 51 LYS CB . 19668 1 647 . 1 1 51 51 LYS CG C 13 24.894 0.009 . 1 . . . A 51 LYS CG . 19668 1 648 . 1 1 51 51 LYS CD C 13 28.975 0.141 . 1 . . . A 51 LYS CD . 19668 1 649 . 1 1 51 51 LYS CE C 13 42.153 0.000 . 1 . . . A 51 LYS CE . 19668 1 650 . 1 1 51 51 LYS N N 15 120.593 0.021 . 1 . . . A 51 LYS N . 19668 1 651 . 1 1 52 52 LYS H H 1 7.629 0.002 . 1 . . . A 52 LYS H . 19668 1 652 . 1 1 52 52 LYS HA H 1 4.168 0.005 . 1 . . . A 52 LYS HA . 19668 1 653 . 1 1 52 52 LYS HB2 H 1 1.927 0.006 . 2 . . . A 52 LYS HB2 . 19668 1 654 . 1 1 52 52 LYS HB3 H 1 1.927 0.006 . 2 . . . A 52 LYS HB3 . 19668 1 655 . 1 1 52 52 LYS HG2 H 1 1.445 0.000 . 2 . . . A 52 LYS HG2 . 19668 1 656 . 1 1 52 52 LYS HG3 H 1 1.525 0.018 . 2 . . . A 52 LYS HG3 . 19668 1 657 . 1 1 52 52 LYS HD2 H 1 1.714 0.003 . 2 . . . A 52 LYS HD2 . 19668 1 658 . 1 1 52 52 LYS HD3 H 1 1.714 0.003 . 2 . . . A 52 LYS HD3 . 19668 1 659 . 1 1 52 52 LYS HE2 H 1 2.990 0.000 . 2 . . . A 52 LYS HE2 . 19668 1 660 . 1 1 52 52 LYS HE3 H 1 2.990 0.000 . 2 . . . A 52 LYS HE3 . 19668 1 661 . 1 1 52 52 LYS C C 13 179.248 0.003 . 1 . . . A 52 LYS C . 19668 1 662 . 1 1 52 52 LYS CA C 13 59.014 0.043 . 1 . . . A 52 LYS CA . 19668 1 663 . 1 1 52 52 LYS CB C 13 32.180 0.009 . 1 . . . A 52 LYS CB . 19668 1 664 . 1 1 52 52 LYS CG C 13 25.095 0.049 . 1 . . . A 52 LYS CG . 19668 1 665 . 1 1 52 52 LYS CD C 13 29.048 0.029 . 1 . . . A 52 LYS CD . 19668 1 666 . 1 1 52 52 LYS CE C 13 42.097 0.000 . 1 . . . A 52 LYS CE . 19668 1 667 . 1 1 52 52 LYS N N 15 117.572 0.027 . 1 . . . A 52 LYS N . 19668 1 668 . 1 1 53 53 VAL H H 1 7.638 0.002 . 1 . . . A 53 VAL H . 19668 1 669 . 1 1 53 53 VAL HA H 1 3.792 0.012 . 1 . . . A 53 VAL HA . 19668 1 670 . 1 1 53 53 VAL HB H 1 2.106 0.013 . 1 . . . A 53 VAL HB . 19668 1 671 . 1 1 53 53 VAL HG11 H 1 0.942 0.017 . 2 . . . A 53 VAL HG11 . 19668 1 672 . 1 1 53 53 VAL HG12 H 1 0.942 0.017 . 2 . . . A 53 VAL HG12 . 19668 1 673 . 1 1 53 53 VAL HG13 H 1 0.942 0.017 . 2 . . . A 53 VAL HG13 . 19668 1 674 . 1 1 53 53 VAL HG21 H 1 1.021 0.004 . 2 . . . A 53 VAL HG21 . 19668 1 675 . 1 1 53 53 VAL HG22 H 1 1.021 0.004 . 2 . . . A 53 VAL HG22 . 19668 1 676 . 1 1 53 53 VAL HG23 H 1 1.021 0.004 . 2 . . . A 53 VAL HG23 . 19668 1 677 . 1 1 53 53 VAL C C 13 177.987 0.002 . 1 . . . A 53 VAL C . 19668 1 678 . 1 1 53 53 VAL CA C 13 66.031 0.084 . 1 . . . A 53 VAL CA . 19668 1 679 . 1 1 53 53 VAL CB C 13 31.371 0.070 . 1 . . . A 53 VAL CB . 19668 1 680 . 1 1 53 53 VAL CG1 C 13 22.803 0.117 . 1 . . . A 53 VAL CG1 . 19668 1 681 . 1 1 53 53 VAL CG2 C 13 23.387 0.020 . 1 . . . A 53 VAL CG2 . 19668 1 682 . 1 1 53 53 VAL N N 15 119.059 0.030 . 1 . . . A 53 VAL N . 19668 1 683 . 1 1 54 54 GLU H H 1 8.603 0.001 . 1 . . . A 54 GLU H . 19668 1 684 . 1 1 54 54 GLU HA H 1 3.844 0.014 . 1 . . . A 54 GLU HA . 19668 1 685 . 1 1 54 54 GLU HB2 H 1 2.076 0.006 . 2 . . . A 54 GLU HB2 . 19668 1 686 . 1 1 54 54 GLU HB3 H 1 2.365 0.009 . 2 . . . A 54 GLU HB3 . 19668 1 687 . 1 1 54 54 GLU HG2 H 1 2.218 0.014 . 2 . . . A 54 GLU HG2 . 19668 1 688 . 1 1 54 54 GLU HG3 H 1 2.441 0.011 . 2 . . . A 54 GLU HG3 . 19668 1 689 . 1 1 54 54 GLU C C 13 179.624 0.002 . 1 . . . A 54 GLU C . 19668 1 690 . 1 1 54 54 GLU CA C 13 60.241 0.112 . 1 . . . A 54 GLU CA . 19668 1 691 . 1 1 54 54 GLU CB C 13 29.818 0.093 . 1 . . . A 54 GLU CB . 19668 1 692 . 1 1 54 54 GLU CG C 13 37.204 0.066 . 1 . . . A 54 GLU CG . 19668 1 693 . 1 1 54 54 GLU N N 15 120.388 0.029 . 1 . . . A 54 GLU N . 19668 1 694 . 1 1 55 55 GLU H H 1 7.904 0.001 . 1 . . . A 55 GLU H . 19668 1 695 . 1 1 55 55 GLU HA H 1 4.089 0.005 . 1 . . . A 55 GLU HA . 19668 1 696 . 1 1 55 55 GLU HG2 H 1 2.331 0.004 . 2 . . . A 55 GLU HG2 . 19668 1 697 . 1 1 55 55 GLU HG3 H 1 2.491 0.007 . 2 . . . A 55 GLU HG3 . 19668 1 698 . 1 1 55 55 GLU C C 13 179.158 0.003 . 1 . . . A 55 GLU C . 19668 1 699 . 1 1 55 55 GLU CA C 13 59.334 0.006 . 1 . . . A 55 GLU CA . 19668 1 700 . 1 1 55 55 GLU CB C 13 29.337 0.100 . 1 . . . A 55 GLU CB . 19668 1 701 . 1 1 55 55 GLU CG C 13 36.296 0.035 . 1 . . . A 55 GLU CG . 19668 1 702 . 1 1 55 55 GLU N N 15 118.533 0.009 . 1 . . . A 55 GLU N . 19668 1 703 . 1 1 56 56 GLU H H 1 7.902 0.031 . 1 . . . A 56 GLU H . 19668 1 704 . 1 1 56 56 GLU HA H 1 4.100 0.007 . 1 . . . A 56 GLU HA . 19668 1 705 . 1 1 56 56 GLU HB2 H 1 2.148 0.006 . 2 . . . A 56 GLU HB2 . 19668 1 706 . 1 1 56 56 GLU HB3 H 1 2.273 0.011 . 2 . . . A 56 GLU HB3 . 19668 1 707 . 1 1 56 56 GLU HG2 H 1 2.333 0.015 . 2 . . . A 56 GLU HG2 . 19668 1 708 . 1 1 56 56 GLU HG3 H 1 2.522 0.014 . 2 . . . A 56 GLU HG3 . 19668 1 709 . 1 1 56 56 GLU C C 13 179.867 0.003 . 1 . . . A 56 GLU C . 19668 1 710 . 1 1 56 56 GLU CA C 13 59.663 0.058 . 1 . . . A 56 GLU CA . 19668 1 711 . 1 1 56 56 GLU CB C 13 30.050 0.012 . 1 . . . A 56 GLU CB . 19668 1 712 . 1 1 56 56 GLU CG C 13 36.613 0.038 . 1 . . . A 56 GLU CG . 19668 1 713 . 1 1 56 56 GLU N N 15 120.258 0.033 . 1 . . . A 56 GLU N . 19668 1 714 . 1 1 57 57 VAL H H 1 8.613 0.001 . 1 . . . A 57 VAL H . 19668 1 715 . 1 1 57 57 VAL HA H 1 3.568 0.017 . 1 . . . A 57 VAL HA . 19668 1 716 . 1 1 57 57 VAL HB H 1 2.237 0.013 . 1 . . . A 57 VAL HB . 19668 1 717 . 1 1 57 57 VAL HG11 H 1 0.904 0.006 . 2 . . . A 57 VAL HG11 . 19668 1 718 . 1 1 57 57 VAL HG12 H 1 0.904 0.006 . 2 . . . A 57 VAL HG12 . 19668 1 719 . 1 1 57 57 VAL HG13 H 1 0.904 0.006 . 2 . . . A 57 VAL HG13 . 19668 1 720 . 1 1 57 57 VAL HG21 H 1 1.047 0.013 . 2 . . . A 57 VAL HG21 . 19668 1 721 . 1 1 57 57 VAL HG22 H 1 1.047 0.013 . 2 . . . A 57 VAL HG22 . 19668 1 722 . 1 1 57 57 VAL HG23 H 1 1.047 0.013 . 2 . . . A 57 VAL HG23 . 19668 1 723 . 1 1 57 57 VAL C C 13 176.994 0.002 . 1 . . . A 57 VAL C . 19668 1 724 . 1 1 57 57 VAL CA C 13 66.896 0.081 . 1 . . . A 57 VAL CA . 19668 1 725 . 1 1 57 57 VAL CB C 13 31.527 0.034 . 1 . . . A 57 VAL CB . 19668 1 726 . 1 1 57 57 VAL CG1 C 13 21.844 0.091 . 1 . . . A 57 VAL CG1 . 19668 1 727 . 1 1 57 57 VAL CG2 C 13 24.882 0.120 . 1 . . . A 57 VAL CG2 . 19668 1 728 . 1 1 57 57 VAL N N 15 121.168 0.026 . 1 . . . A 57 VAL N . 19668 1 729 . 1 1 58 58 LYS H H 1 7.810 0.003 . 1 . . . A 58 LYS H . 19668 1 730 . 1 1 58 58 LYS HA H 1 4.202 0.004 . 1 . . . A 58 LYS HA . 19668 1 731 . 1 1 58 58 LYS HB2 H 1 1.958 0.008 . 2 . . . A 58 LYS HB2 . 19668 1 732 . 1 1 58 58 LYS HB3 H 1 1.958 0.008 . 2 . . . A 58 LYS HB3 . 19668 1 733 . 1 1 58 58 LYS HG2 H 1 1.449 0.001 . 2 . . . A 58 LYS HG2 . 19668 1 734 . 1 1 58 58 LYS HG3 H 1 1.610 0.003 . 2 . . . A 58 LYS HG3 . 19668 1 735 . 1 1 58 58 LYS HD2 H 1 1.723 0.003 . 2 . . . A 58 LYS HD2 . 19668 1 736 . 1 1 58 58 LYS HD3 H 1 1.723 0.003 . 2 . . . A 58 LYS HD3 . 19668 1 737 . 1 1 58 58 LYS HE2 H 1 2.967 0.002 . 2 . . . A 58 LYS HE2 . 19668 1 738 . 1 1 58 58 LYS HE3 H 1 2.967 0.002 . 2 . . . A 58 LYS HE3 . 19668 1 739 . 1 1 58 58 LYS C C 13 179.131 0.005 . 1 . . . A 58 LYS C . 19668 1 740 . 1 1 58 58 LYS CA C 13 59.587 0.010 . 1 . . . A 58 LYS CA . 19668 1 741 . 1 1 58 58 LYS CB C 13 32.291 0.087 . 1 . . . A 58 LYS CB . 19668 1 742 . 1 1 58 58 LYS CG C 13 25.109 0.022 . 1 . . . A 58 LYS CG . 19668 1 743 . 1 1 58 58 LYS CD C 13 29.471 0.035 . 1 . . . A 58 LYS CD . 19668 1 744 . 1 1 58 58 LYS CE C 13 42.107 0.007 . 1 . . . A 58 LYS CE . 19668 1 745 . 1 1 58 58 LYS N N 15 120.234 0.025 . 1 . . . A 58 LYS N . 19668 1 746 . 1 1 59 59 LYS H H 1 7.876 0.001 . 1 . . . A 59 LYS H . 19668 1 747 . 1 1 59 59 LYS HA H 1 4.093 0.002 . 1 . . . A 59 LYS HA . 19668 1 748 . 1 1 59 59 LYS HB2 H 1 1.948 0.004 . 2 . . . A 59 LYS HB2 . 19668 1 749 . 1 1 59 59 LYS HB3 H 1 1.948 0.004 . 2 . . . A 59 LYS HB3 . 19668 1 750 . 1 1 59 59 LYS HG2 H 1 1.490 0.006 . 2 . . . A 59 LYS HG2 . 19668 1 751 . 1 1 59 59 LYS HG3 H 1 1.647 0.001 . 2 . . . A 59 LYS HG3 . 19668 1 752 . 1 1 59 59 LYS HD2 H 1 1.717 0.004 . 2 . . . A 59 LYS HD2 . 19668 1 753 . 1 1 59 59 LYS HD3 H 1 1.717 0.004 . 2 . . . A 59 LYS HD3 . 19668 1 754 . 1 1 59 59 LYS HE2 H 1 2.981 0.000 . 2 . . . A 59 LYS HE2 . 19668 1 755 . 1 1 59 59 LYS HE3 H 1 2.981 0.000 . 2 . . . A 59 LYS HE3 . 19668 1 756 . 1 1 59 59 LYS C C 13 179.281 0.003 . 1 . . . A 59 LYS C . 19668 1 757 . 1 1 59 59 LYS CA C 13 59.428 0.039 . 1 . . . A 59 LYS CA . 19668 1 758 . 1 1 59 59 LYS CB C 13 32.379 0.013 . 1 . . . A 59 LYS CB . 19668 1 759 . 1 1 59 59 LYS CG C 13 25.269 0.047 . 1 . . . A 59 LYS CG . 19668 1 760 . 1 1 59 59 LYS CD C 13 29.227 0.043 . 1 . . . A 59 LYS CD . 19668 1 761 . 1 1 59 59 LYS CE C 13 42.146 0.000 . 1 . . . A 59 LYS CE . 19668 1 762 . 1 1 59 59 LYS N N 15 118.301 0.024 . 1 . . . A 59 LYS N . 19668 1 763 . 1 1 60 60 LEU H H 1 7.893 0.001 . 1 . . . A 60 LEU H . 19668 1 764 . 1 1 60 60 LEU HA H 1 4.234 0.016 . 1 . . . A 60 LEU HA . 19668 1 765 . 1 1 60 60 LEU HB2 H 1 1.712 0.012 . 2 . . . A 60 LEU HB2 . 19668 1 766 . 1 1 60 60 LEU HB3 H 1 1.922 0.013 . 2 . . . A 60 LEU HB3 . 19668 1 767 . 1 1 60 60 LEU HG H 1 1.751 0.019 . 1 . . . A 60 LEU HG . 19668 1 768 . 1 1 60 60 LEU HD11 H 1 1.053 0.014 . 2 . . . A 60 LEU HD11 . 19668 1 769 . 1 1 60 60 LEU HD12 H 1 1.053 0.014 . 2 . . . A 60 LEU HD12 . 19668 1 770 . 1 1 60 60 LEU HD13 H 1 1.053 0.014 . 2 . . . A 60 LEU HD13 . 19668 1 771 . 1 1 60 60 LEU HD21 H 1 1.014 0.015 . 2 . . . A 60 LEU HD21 . 19668 1 772 . 1 1 60 60 LEU HD22 H 1 1.014 0.015 . 2 . . . A 60 LEU HD22 . 19668 1 773 . 1 1 60 60 LEU HD23 H 1 1.014 0.015 . 2 . . . A 60 LEU HD23 . 19668 1 774 . 1 1 60 60 LEU C C 13 178.636 0.002 . 1 . . . A 60 LEU C . 19668 1 775 . 1 1 60 60 LEU CA C 13 58.157 0.075 . 1 . . . A 60 LEU CA . 19668 1 776 . 1 1 60 60 LEU CB C 13 41.634 0.090 . 1 . . . A 60 LEU CB . 19668 1 777 . 1 1 60 60 LEU CG C 13 27.392 0.102 . 1 . . . A 60 LEU CG . 19668 1 778 . 1 1 60 60 LEU CD1 C 13 24.768 0.080 . 1 . . . A 60 LEU CD1 . 19668 1 779 . 1 1 60 60 LEU CD2 C 13 26.411 0.104 . 1 . . . A 60 LEU CD2 . 19668 1 780 . 1 1 60 60 LEU N N 15 121.224 0.031 . 1 . . . A 60 LEU N . 19668 1 781 . 1 1 61 61 GLU H H 1 8.644 0.001 . 1 . . . A 61 GLU H . 19668 1 782 . 1 1 61 61 GLU HA H 1 3.799 0.018 . 1 . . . A 61 GLU HA . 19668 1 783 . 1 1 61 61 GLU HB2 H 1 2.134 0.007 . 2 . . . A 61 GLU HB2 . 19668 1 784 . 1 1 61 61 GLU HB3 H 1 2.305 0.002 . 2 . . . A 61 GLU HB3 . 19668 1 785 . 1 1 61 61 GLU HG2 H 1 2.154 0.019 . 2 . . . A 61 GLU HG2 . 19668 1 786 . 1 1 61 61 GLU HG3 H 1 2.442 0.020 . 2 . . . A 61 GLU HG3 . 19668 1 787 . 1 1 61 61 GLU C C 13 179.094 0.003 . 1 . . . A 61 GLU C . 19668 1 788 . 1 1 61 61 GLU CA C 13 60.272 0.073 . 1 . . . A 61 GLU CA . 19668 1 789 . 1 1 61 61 GLU CB C 13 30.003 0.160 . 1 . . . A 61 GLU CB . 19668 1 790 . 1 1 61 61 GLU CG C 13 37.131 0.211 . 1 . . . A 61 GLU CG . 19668 1 791 . 1 1 61 61 GLU N N 15 118.660 0.017 . 1 . . . A 61 GLU N . 19668 1 792 . 1 1 62 62 GLU H H 1 7.995 0.001 . 1 . . . A 62 GLU H . 19668 1 793 . 1 1 62 62 GLU HA H 1 3.996 0.003 . 1 . . . A 62 GLU HA . 19668 1 794 . 1 1 62 62 GLU HB2 H 1 2.112 0.003 . 2 . . . A 62 GLU HB2 . 19668 1 795 . 1 1 62 62 GLU HB3 H 1 2.197 0.015 . 2 . . . A 62 GLU HB3 . 19668 1 796 . 1 1 62 62 GLU HG2 H 1 2.372 0.034 . 2 . . . A 62 GLU HG2 . 19668 1 797 . 1 1 62 62 GLU HG3 H 1 2.461 0.000 . 2 . . . A 62 GLU HG3 . 19668 1 798 . 1 1 62 62 GLU C C 13 178.940 0.001 . 1 . . . A 62 GLU C . 19668 1 799 . 1 1 62 62 GLU CA C 13 59.168 0.046 . 1 . . . A 62 GLU CA . 19668 1 800 . 1 1 62 62 GLU CB C 13 29.547 0.071 . 1 . . . A 62 GLU CB . 19668 1 801 . 1 1 62 62 GLU CG C 13 36.337 0.002 . 1 . . . A 62 GLU CG . 19668 1 802 . 1 1 62 62 GLU N N 15 117.555 0.032 . 1 . . . A 62 GLU N . 19668 1 803 . 1 1 63 63 GLU H H 1 7.983 0.001 . 1 . . . A 63 GLU H . 19668 1 804 . 1 1 63 63 GLU HA H 1 4.029 0.005 . 1 . . . A 63 GLU HA . 19668 1 805 . 1 1 63 63 GLU HB2 H 1 2.097 0.020 . 2 . . . A 63 GLU HB2 . 19668 1 806 . 1 1 63 63 GLU HB3 H 1 2.236 0.011 . 2 . . . A 63 GLU HB3 . 19668 1 807 . 1 1 63 63 GLU HG2 H 1 2.326 0.001 . 2 . . . A 63 GLU HG2 . 19668 1 808 . 1 1 63 63 GLU HG3 H 1 2.425 0.013 . 2 . . . A 63 GLU HG3 . 19668 1 809 . 1 1 63 63 GLU C C 13 179.890 0.004 . 1 . . . A 63 GLU C . 19668 1 810 . 1 1 63 63 GLU CA C 13 59.341 0.022 . 1 . . . A 63 GLU CA . 19668 1 811 . 1 1 63 63 GLU CB C 13 29.667 0.056 . 1 . . . A 63 GLU CB . 19668 1 812 . 1 1 63 63 GLU CG C 13 36.210 0.018 . 1 . . . A 63 GLU CG . 19668 1 813 . 1 1 63 63 GLU N N 15 119.097 0.033 . 1 . . . A 63 GLU N . 19668 1 814 . 1 1 64 64 ILE H H 1 8.261 0.002 . 1 . . . A 64 ILE H . 19668 1 815 . 1 1 64 64 ILE HA H 1 3.720 0.014 . 1 . . . A 64 ILE HA . 19668 1 816 . 1 1 64 64 ILE HB H 1 1.950 0.010 . 1 . . . A 64 ILE HB . 19668 1 817 . 1 1 64 64 ILE HG12 H 1 1.099 0.011 . 2 . . . A 64 ILE HG12 . 19668 1 818 . 1 1 64 64 ILE HG13 H 1 1.771 0.008 . 2 . . . A 64 ILE HG13 . 19668 1 819 . 1 1 64 64 ILE HG21 H 1 0.885 0.013 . 1 . . . A 64 ILE HG21 . 19668 1 820 . 1 1 64 64 ILE HG22 H 1 0.885 0.013 . 1 . . . A 64 ILE HG22 . 19668 1 821 . 1 1 64 64 ILE HG23 H 1 0.885 0.013 . 1 . . . A 64 ILE HG23 . 19668 1 822 . 1 1 64 64 ILE HD11 H 1 0.746 0.007 . 1 . . . A 64 ILE HD11 . 19668 1 823 . 1 1 64 64 ILE HD12 H 1 0.746 0.007 . 1 . . . A 64 ILE HD12 . 19668 1 824 . 1 1 64 64 ILE HD13 H 1 0.746 0.007 . 1 . . . A 64 ILE HD13 . 19668 1 825 . 1 1 64 64 ILE C C 13 177.858 0.003 . 1 . . . A 64 ILE C . 19668 1 826 . 1 1 64 64 ILE CA C 13 64.496 0.075 . 1 . . . A 64 ILE CA . 19668 1 827 . 1 1 64 64 ILE CB C 13 37.981 0.039 . 1 . . . A 64 ILE CB . 19668 1 828 . 1 1 64 64 ILE CG1 C 13 30.042 0.086 . 1 . . . A 64 ILE CG1 . 19668 1 829 . 1 1 64 64 ILE CG2 C 13 17.635 0.065 . 1 . . . A 64 ILE CG2 . 19668 1 830 . 1 1 64 64 ILE CD1 C 13 14.481 0.082 . 1 . . . A 64 ILE CD1 . 19668 1 831 . 1 1 64 64 ILE N N 15 118.247 0.017 . 1 . . . A 64 ILE N . 19668 1 832 . 1 1 65 65 LYS H H 1 7.661 0.002 . 1 . . . A 65 LYS H . 19668 1 833 . 1 1 65 65 LYS HA H 1 4.098 0.006 . 1 . . . A 65 LYS HA . 19668 1 834 . 1 1 65 65 LYS HB2 H 1 1.941 0.003 . 2 . . . A 65 LYS HB2 . 19668 1 835 . 1 1 65 65 LYS HB3 H 1 1.941 0.003 . 2 . . . A 65 LYS HB3 . 19668 1 836 . 1 1 65 65 LYS HG2 H 1 1.508 0.004 . 2 . . . A 65 LYS HG2 . 19668 1 837 . 1 1 65 65 LYS HG3 H 1 1.667 0.006 . 2 . . . A 65 LYS HG3 . 19668 1 838 . 1 1 65 65 LYS HD2 H 1 1.702 0.002 . 2 . . . A 65 LYS HD2 . 19668 1 839 . 1 1 65 65 LYS HD3 H 1 1.702 0.002 . 2 . . . A 65 LYS HD3 . 19668 1 840 . 1 1 65 65 LYS HE2 H 1 2.948 0.000 . 2 . . . A 65 LYS HE2 . 19668 1 841 . 1 1 65 65 LYS HE3 H 1 2.948 0.000 . 2 . . . A 65 LYS HE3 . 19668 1 842 . 1 1 65 65 LYS C C 13 177.244 0.003 . 1 . . . A 65 LYS C . 19668 1 843 . 1 1 65 65 LYS CA C 13 58.653 0.067 . 1 . . . A 65 LYS CA . 19668 1 844 . 1 1 65 65 LYS CB C 13 32.705 0.013 . 1 . . . A 65 LYS CB . 19668 1 845 . 1 1 65 65 LYS CG C 13 25.608 0.035 . 1 . . . A 65 LYS CG . 19668 1 846 . 1 1 65 65 LYS CD C 13 29.515 0.065 . 1 . . . A 65 LYS CD . 19668 1 847 . 1 1 65 65 LYS CE C 13 42.100 0.000 . 1 . . . A 65 LYS CE . 19668 1 848 . 1 1 65 65 LYS N N 15 118.693 0.017 . 1 . . . A 65 LYS N . 19668 1 849 . 1 1 66 66 LYS H H 1 7.261 0.001 . 1 . . . A 66 LYS H . 19668 1 850 . 1 1 66 66 LYS HA H 1 4.338 0.005 . 1 . . . A 66 LYS HA . 19668 1 851 . 1 1 66 66 LYS HB2 H 1 1.814 0.003 . 2 . . . A 66 LYS HB2 . 19668 1 852 . 1 1 66 66 LYS HB3 H 1 1.983 0.087 . 2 . . . A 66 LYS HB3 . 19668 1 853 . 1 1 66 66 LYS HG2 H 1 1.485 0.003 . 2 . . . A 66 LYS HG2 . 19668 1 854 . 1 1 66 66 LYS HG3 H 1 1.599 0.063 . 2 . . . A 66 LYS HG3 . 19668 1 855 . 1 1 66 66 LYS HD2 H 1 1.701 0.003 . 2 . . . A 66 LYS HD2 . 19668 1 856 . 1 1 66 66 LYS HD3 H 1 1.701 0.003 . 2 . . . A 66 LYS HD3 . 19668 1 857 . 1 1 66 66 LYS HE2 H 1 2.976 0.008 . 2 . . . A 66 LYS HE2 . 19668 1 858 . 1 1 66 66 LYS HE3 H 1 2.976 0.008 . 2 . . . A 66 LYS HE3 . 19668 1 859 . 1 1 66 66 LYS C C 13 176.011 0.003 . 1 . . . A 66 LYS C . 19668 1 860 . 1 1 66 66 LYS CA C 13 56.459 0.025 . 1 . . . A 66 LYS CA . 19668 1 861 . 1 1 66 66 LYS CB C 13 33.131 0.053 . 1 . . . A 66 LYS CB . 19668 1 862 . 1 1 66 66 LYS CG C 13 25.224 0.022 . 1 . . . A 66 LYS CG . 19668 1 863 . 1 1 66 66 LYS CD C 13 29.291 0.060 . 1 . . . A 66 LYS CD . 19668 1 864 . 1 1 66 66 LYS CE C 13 42.234 0.020 . 1 . . . A 66 LYS CE . 19668 1 865 . 1 1 66 66 LYS N N 15 116.933 0.014 . 1 . . . A 66 LYS N . 19668 1 866 . 1 1 67 67 LEU H H 1 7.215 0.001 . 1 . . . A 67 LEU H . 19668 1 867 . 1 1 67 67 LEU HA H 1 4.118 0.015 . 1 . . . A 67 LEU HA . 19668 1 868 . 1 1 67 67 LEU HB2 H 1 1.586 0.013 . 2 . . . A 67 LEU HB2 . 19668 1 869 . 1 1 67 67 LEU HB3 H 1 1.771 0.014 . 2 . . . A 67 LEU HB3 . 19668 1 870 . 1 1 67 67 LEU HG H 1 1.859 0.016 . 1 . . . A 67 LEU HG . 19668 1 871 . 1 1 67 67 LEU HD11 H 1 0.919 0.009 . 2 . . . A 67 LEU HD11 . 19668 1 872 . 1 1 67 67 LEU HD12 H 1 0.919 0.009 . 2 . . . A 67 LEU HD12 . 19668 1 873 . 1 1 67 67 LEU HD13 H 1 0.919 0.009 . 2 . . . A 67 LEU HD13 . 19668 1 874 . 1 1 67 67 LEU HD21 H 1 0.865 0.015 . 2 . . . A 67 LEU HD21 . 19668 1 875 . 1 1 67 67 LEU HD22 H 1 0.865 0.015 . 2 . . . A 67 LEU HD22 . 19668 1 876 . 1 1 67 67 LEU HD23 H 1 0.865 0.015 . 2 . . . A 67 LEU HD23 . 19668 1 877 . 1 1 67 67 LEU C C 13 173.223 0.000 . 1 . . . A 67 LEU C . 19668 1 878 . 1 1 67 67 LEU CA C 13 57.001 0.064 . 1 . . . A 67 LEU CA . 19668 1 879 . 1 1 67 67 LEU CB C 13 43.198 0.073 . 1 . . . A 67 LEU CB . 19668 1 880 . 1 1 67 67 LEU CG C 13 26.962 0.115 . 1 . . . A 67 LEU CG . 19668 1 881 . 1 1 67 67 LEU CD1 C 13 26.723 0.101 . 1 . . . A 67 LEU CD1 . 19668 1 882 . 1 1 67 67 LEU CD2 C 13 23.101 0.127 . 1 . . . A 67 LEU CD2 . 19668 1 883 . 1 1 67 67 LEU N N 15 126.422 0.014 . 1 . . . A 67 LEU N . 19668 1 stop_ save_