data_4455 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4455 _Entry.Title ; Glycan-free mutant adhesion domain of human CD58 (LFA-3) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-11-11 _Entry.Accession_date 1999-11-11 _Entry.Last_release_date 1999-11-11 _Entry.Original_release_date 1999-11-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 'Z. Y.' Sun . J. . . 4455 2 V. Dotsch . . . . 4455 3 M. Kim . . . . 4455 4 J. Li . . . . 4455 5 E. Reinherz . L. . . 4455 6 G. Wagner . . . . 4455 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4455 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 375 4455 '15N chemical shifts' 97 4455 '1H chemical shifts' 603 4455 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 1999-12-22 . original BMRB . 4455 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4455 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99286218 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Functional Glycan-free Adhesion Domain of Human Cell Surface Receptor CD58: Design, Production, and NMR Studies ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO J.' _Citation.Journal_name_full 'EMBO Journal' _Citation.Journal_volume 18 _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 2941 _Citation.Page_last 2949 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Z. Y.' Sun . J. . . 4455 1 2 V. Dotsch . . . . 4455 1 3 M. Kim . . . . 4455 1 4 J. Li . . . . 4455 1 5 E. Reinherz . L. . . 4455 1 6 G. Wagner . . . . 4455 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'adhesion glycoprotein' 4455 1 'cell surface receptor' 4455 1 'immunoglobulin superfamily V-set domain' 4455 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4455 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10357807 _Citation.Full_citation ; Sun ZY, Dotsch V, Kim M, Li J, Reinherz EL, Wagner G Functional glycan-free adhesion domain of human cell surface receptor CD58: design, production and NMR studies. EMBO J. 1999 Jun 1;18(11):2941-9. ; _Citation.Title ; Functional glycan-free adhesion domain of human cell surface receptor CD58: design, production and NMR studies. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO J.' _Citation.Journal_name_full 'The EMBO journal' _Citation.Journal_volume 18 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0261-4189 _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 2941 _Citation.Page_last 2949 _Citation.Year 1999 _Citation.Details ; A general strategy is presented here for producing glycan-free forms of glycoproteins without loss of function by employing apolar-to-polar mutations of surface residues in functionally irrelevant epitopes. The success of this structure-based approach was demonstrated through the expression in Escherichia coli of a soluble 11 kDa adhesion domain extracted from the heavily glycosylated 55 kDa human CD58 ectodomain. The solution structure was subsequently determined and binding to its counter-receptor CD2 studied by NMR. This mutant adhesion domain is functional as determined by several experimental methods, and the size of its binding site has been probed by chemical shift perturbations in NMR titration experiments. The new structural information supports a 'hand-shake' model of CD2-CD58 interaction involving the GFCC'C" faces of both CD2 and CD58 adhesion domains. The region responsible for binding specificity is most likely localized on the C, C' and C" strands and the C-C' and C'-C" loops on CD58. ; 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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Z. Y.' Sun Z. Y. . . 4455 2 2 V. Dotsch V. . . . 4455 2 3 M. Kim M. . . . 4455 2 4 J. Li J. . . . 4455 2 5 'E. L.' Reinherz E. L. . . 4455 2 6 G. Wagner G. . . . 4455 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 4455 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; _Citation.Title . _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wishart . . . . 4455 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_1dCD58 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_1dCD58 _Assembly.Entry_ID 4455 _Assembly.ID 1 _Assembly.Name 'CD58 adhesion domain, 1dCD58' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; Biological_function: CD58 adhesion domain responsible for binding to counter receptor CD2 on T-cell surface. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4455 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 1dCD58 1 $1dCD58 . . . native . . . . . 4455 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1CI5 . 'A Chain A, Glycan-Free Mutant Adhesion Domain Of Human Cd58 (Lfa-3)' . . . . 4455 1 yes PDB 1QA9 . 'B Chain B, Structure Of A Heterophilic Adhesion Complex Between The Human Cd2 And Cd58(Lfa-3) Counter-Receptors' . . . . 4455 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 1dCD58 abbreviation 4455 1 'CD58 adhesion domain, 1dCD58' system 4455 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_1dCD58 _Entity.Sf_category entity _Entity.Sf_framecode 1dCD58 _Entity.Entry_ID 4455 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 1dCD58 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SSQQIYGVKYGNVTFHVPSN QPLKEVLWKKQKDKVAELEN SEFRAFSSFKNRVYLDTKSG SLTIYNLTSSDEDEYEMESP NITDSMKFFLYVGES ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 95 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11200 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'CD58 in human is heavily glycosylated' _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . yes PDB 1CI5 . 'Glycan-Free Mutant Adhesion Domain Of Human Cd58 (Lfa-3)' . . . . . 100.00 95 100.00 100.00 1.63e-48 . . . . 4455 1 . yes PDB 1QA9 . 'Structure Of A Heterophilic Adhesion Complex Between The Human Cd2 And Cd58(Lfa-3) Counter-Receptors' . . . . . 100.00 95 100.00 100.00 1.63e-48 . . . . 4455 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 1dCD58 abbreviation 4455 1 1dCD58 common 4455 1 F1S/V9K/V21Q/V58K/T85S/L93G variant 4455 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 . SER . 4455 1 2 . SER . 4455 1 3 . GLN . 4455 1 4 . GLN . 4455 1 5 . ILE . 4455 1 6 . TYR . 4455 1 7 . GLY . 4455 1 8 . VAL . 4455 1 9 . LYS . 4455 1 10 . TYR . 4455 1 11 . GLY . 4455 1 12 . ASN . 4455 1 13 . VAL . 4455 1 14 . THR . 4455 1 15 . PHE . 4455 1 16 . HIS . 4455 1 17 . VAL . 4455 1 18 . PRO . 4455 1 19 . SER . 4455 1 20 . ASN . 4455 1 21 . GLN . 4455 1 22 . PRO . 4455 1 23 . LEU . 4455 1 24 . LYS . 4455 1 25 . GLU . 4455 1 26 . VAL . 4455 1 27 . LEU . 4455 1 28 . TRP . 4455 1 29 . LYS . 4455 1 30 . LYS . 4455 1 31 . GLN . 4455 1 32 . LYS . 4455 1 33 . ASP . 4455 1 34 . LYS . 4455 1 35 . VAL . 4455 1 36 . ALA . 4455 1 37 . GLU . 4455 1 38 . LEU . 4455 1 39 . GLU . 4455 1 40 . ASN . 4455 1 41 . SER . 4455 1 42 . GLU . 4455 1 43 . PHE . 4455 1 44 . ARG . 4455 1 45 . ALA . 4455 1 46 . PHE . 4455 1 47 . SER . 4455 1 48 . SER . 4455 1 49 . PHE . 4455 1 50 . LYS . 4455 1 51 . ASN . 4455 1 52 . ARG . 4455 1 53 . VAL . 4455 1 54 . TYR . 4455 1 55 . LEU . 4455 1 56 . ASP . 4455 1 57 . THR . 4455 1 58 . LYS . 4455 1 59 . SER . 4455 1 60 . GLY . 4455 1 61 . SER . 4455 1 62 . LEU . 4455 1 63 . THR . 4455 1 64 . ILE . 4455 1 65 . TYR . 4455 1 66 . ASN . 4455 1 67 . LEU . 4455 1 68 . THR . 4455 1 69 . SER . 4455 1 70 . SER . 4455 1 71 . ASP . 4455 1 72 . GLU . 4455 1 73 . ASP . 4455 1 74 . GLU . 4455 1 75 . TYR . 4455 1 76 . GLU . 4455 1 77 . MET . 4455 1 78 . GLU . 4455 1 79 . SER . 4455 1 80 . PRO . 4455 1 81 . ASN . 4455 1 82 . ILE . 4455 1 83 . THR . 4455 1 84 . ASP . 4455 1 85 . SER . 4455 1 86 . MET . 4455 1 87 . LYS . 4455 1 88 . PHE . 4455 1 89 . PHE . 4455 1 90 . LEU . 4455 1 91 . TYR . 4455 1 92 . VAL . 4455 1 93 . GLY . 4455 1 94 . GLU . 4455 1 95 . SER . 4455 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 . SER 1 1 4455 1 . SER 2 2 4455 1 . GLN 3 3 4455 1 . GLN 4 4 4455 1 . ILE 5 5 4455 1 . TYR 6 6 4455 1 . GLY 7 7 4455 1 . VAL 8 8 4455 1 . LYS 9 9 4455 1 . TYR 10 10 4455 1 . GLY 11 11 4455 1 . ASN 12 12 4455 1 . VAL 13 13 4455 1 . THR 14 14 4455 1 . PHE 15 15 4455 1 . HIS 16 16 4455 1 . VAL 17 17 4455 1 . PRO 18 18 4455 1 . SER 19 19 4455 1 . ASN 20 20 4455 1 . GLN 21 21 4455 1 . PRO 22 22 4455 1 . LEU 23 23 4455 1 . LYS 24 24 4455 1 . GLU 25 25 4455 1 . VAL 26 26 4455 1 . LEU 27 27 4455 1 . TRP 28 28 4455 1 . LYS 29 29 4455 1 . LYS 30 30 4455 1 . GLN 31 31 4455 1 . LYS 32 32 4455 1 . ASP 33 33 4455 1 . LYS 34 34 4455 1 . VAL 35 35 4455 1 . ALA 36 36 4455 1 . GLU 37 37 4455 1 . LEU 38 38 4455 1 . GLU 39 39 4455 1 . ASN 40 40 4455 1 . SER 41 41 4455 1 . GLU 42 42 4455 1 . PHE 43 43 4455 1 . ARG 44 44 4455 1 . ALA 45 45 4455 1 . PHE 46 46 4455 1 . SER 47 47 4455 1 . SER 48 48 4455 1 . PHE 49 49 4455 1 . LYS 50 50 4455 1 . ASN 51 51 4455 1 . ARG 52 52 4455 1 . VAL 53 53 4455 1 . TYR 54 54 4455 1 . LEU 55 55 4455 1 . ASP 56 56 4455 1 . THR 57 57 4455 1 . LYS 58 58 4455 1 . SER 59 59 4455 1 . GLY 60 60 4455 1 . SER 61 61 4455 1 . LEU 62 62 4455 1 . THR 63 63 4455 1 . ILE 64 64 4455 1 . TYR 65 65 4455 1 . ASN 66 66 4455 1 . LEU 67 67 4455 1 . THR 68 68 4455 1 . SER 69 69 4455 1 . SER 70 70 4455 1 . ASP 71 71 4455 1 . GLU 72 72 4455 1 . ASP 73 73 4455 1 . GLU 74 74 4455 1 . TYR 75 75 4455 1 . GLU 76 76 4455 1 . MET 77 77 4455 1 . GLU 78 78 4455 1 . SER 79 79 4455 1 . PRO 80 80 4455 1 . ASN 81 81 4455 1 . ILE 82 82 4455 1 . THR 83 83 4455 1 . ASP 84 84 4455 1 . SER 85 85 4455 1 . MET 86 86 4455 1 . LYS 87 87 4455 1 . PHE 88 88 4455 1 . PHE 89 89 4455 1 . LEU 90 90 4455 1 . TYR 91 91 4455 1 . VAL 92 92 4455 1 . GLY 93 93 4455 1 . GLU 94 94 4455 1 . SER 95 95 4455 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 4455 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $1dCD58 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . pET11a-1dCD58x6 1dCD58x6 . 4455 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 4455 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $1dCD58 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . plasmid . . pET11a . . . 4455 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4455 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 1dCD58 '[U-13C; U-15N]' . . 1 $1dCD58 . . . 0.2 0.6 mM . . . . 4455 1 2 NaPO4 . . . . . . . 10 . . mM . . . . 4455 1 3 D2O . . . . . . . 10 . . % . . . . 4455 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4455 _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' 0.01 . M 4455 1 pH 7.5 0.1 n/a 4455 1 pressure 1 . atm 4455 1 temperature 298 1 K 4455 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4455 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . save_ save_DIANA _Software.Sf_category software _Software.Sf_framecode DIANA _Software.Entry_ID 4455 _Software.ID 2 _Software.Name DIANA _Software.Version . _Software.Details . save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 4455 _Software.ID 3 _Software.Name DYANA _Software.Version . _Software.Details . save_ save_XPLOR _Software.Sf_category software _Software.Sf_framecode XPLOR _Software.Entry_ID 4455 _Software.ID 4 _Software.Name XPLOR _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4455 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4455 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityInova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 4455 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityInova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4455 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AMX . 500 . . . 4455 1 2 NMR_spectrometer_2 Varian UnityInova . 500 . . . 4455 1 3 NMR_spectrometer_3 Varian UnityInova . 750 . . . 4455 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 4455 _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 NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4455 1 2 NOESY-HSQC . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4455 1 3 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4455 1 4 CBCA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4455 1 5 HBHA(CBCACO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4455 1 6 HCCH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4455 1 7 HNHA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4455 1 8 HNHB . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4455 1 9 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4455 1 10 HN(CA)CO . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4455 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4455 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . 4455 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 4455 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . 4455 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4455 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4455 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 2 2 SER HA H 1 4.78 . . 1 . . . . . . . . 4455 1 2 . 1 1 2 2 SER HB2 H 1 3.73 . . 2 . . . . . . . . 4455 1 3 . 1 1 2 2 SER HB3 H 1 3.67 . . 2 . . . . . . . . 4455 1 4 . 1 1 2 2 SER C C 13 173.92 . . 1 . . . . . . . . 4455 1 5 . 1 1 2 2 SER CA C 13 57.39 . . 1 . . . . . . . . 4455 1 6 . 1 1 2 2 SER CB C 13 64.36 . . 1 . . . . . . . . 4455 1 7 . 1 1 3 3 GLN H H 1 8.13 . . 1 . . . . . . . . 4455 1 8 . 1 1 3 3 GLN HA H 1 4.59 . . 1 . . . . . . . . 4455 1 9 . 1 1 3 3 GLN HB2 H 1 2.12 . . 2 . . . . . . . . 4455 1 10 . 1 1 3 3 GLN HB3 H 1 1.88 . . 2 . . . . . . . . 4455 1 11 . 1 1 3 3 GLN HG2 H 1 2.30 . . 2 . . . . . . . . 4455 1 12 . 1 1 3 3 GLN HE21 H 1 7.53 . . 2 . . . . . . . . 4455 1 13 . 1 1 3 3 GLN HE22 H 1 7.00 . . 2 . . . . . . . . 4455 1 14 . 1 1 3 3 GLN C C 13 174.95 . . 1 . . . . . . . . 4455 1 15 . 1 1 3 3 GLN CA C 13 55.23 . . 1 . . . . . . . . 4455 1 16 . 1 1 3 3 GLN CB C 13 31.26 . . 1 . . . . . . . . 4455 1 17 . 1 1 3 3 GLN CG C 13 34.10 . . 1 . . . . . . . . 4455 1 18 . 1 1 3 3 GLN N N 15 122.48 . . 1 . . . . . . . . 4455 1 19 . 1 1 3 3 GLN NE2 N 15 112.12 . . 1 . . . . . . . . 4455 1 20 . 1 1 4 4 GLN H H 1 8.84 . . 1 . . . . . . . . 4455 1 21 . 1 1 4 4 GLN HA H 1 5.18 . . 1 . . . . . . . . 4455 1 22 . 1 1 4 4 GLN HB2 H 1 2.37 . . 2 . . . . . . . . 4455 1 23 . 1 1 4 4 GLN HB3 H 1 2.14 . . 2 . . . . . . . . 4455 1 24 . 1 1 4 4 GLN HG2 H 1 2.59 . . 2 . . . . . . . . 4455 1 25 . 1 1 4 4 GLN HG3 H 1 2.54 . . 2 . . . . . . . . 4455 1 26 . 1 1 4 4 GLN HE21 H 1 7.42 . . 2 . . . . . . . . 4455 1 27 . 1 1 4 4 GLN HE22 H 1 6.89 . . 2 . . . . . . . . 4455 1 28 . 1 1 4 4 GLN C C 13 174.56 . . 1 . . . . . . . . 4455 1 29 . 1 1 4 4 GLN CA C 13 55.80 . . 1 . . . . . . . . 4455 1 30 . 1 1 4 4 GLN CB C 13 30.37 . . 1 . . . . . . . . 4455 1 31 . 1 1 4 4 GLN CG C 13 34.62 . . 1 . . . . . . . . 4455 1 32 . 1 1 4 4 GLN N N 15 123.37 . . 1 . . . . . . . . 4455 1 33 . 1 1 4 4 GLN NE2 N 15 112.42 . . 1 . . . . . . . . 4455 1 34 . 1 1 5 5 ILE H H 1 9.44 . . 1 . . . . . . . . 4455 1 35 . 1 1 5 5 ILE HA H 1 4.61 . . 1 . . . . . . . . 4455 1 36 . 1 1 5 5 ILE HB H 1 2.00 . . 1 . . . . . . . . 4455 1 37 . 1 1 5 5 ILE HG12 H 1 1.65 . . 2 . . . . . . . . 4455 1 38 . 1 1 5 5 ILE HG13 H 1 1.55 . . 2 . . . . . . . . 4455 1 39 . 1 1 5 5 ILE HG21 H 1 0.96 . . 1 . . . . . . . . 4455 1 40 . 1 1 5 5 ILE HG22 H 1 0.96 . . 1 . . . . . . . . 4455 1 41 . 1 1 5 5 ILE HG23 H 1 0.96 . . 1 . . . . . . . . 4455 1 42 . 1 1 5 5 ILE HD11 H 1 1.01 . . 1 . . . . . . . . 4455 1 43 . 1 1 5 5 ILE HD12 H 1 1.01 . . 1 . . . . . . . . 4455 1 44 . 1 1 5 5 ILE HD13 H 1 1.01 . . 1 . . . . . . . . 4455 1 45 . 1 1 5 5 ILE C C 13 172.92 . . 1 . . . . . . . . 4455 1 46 . 1 1 5 5 ILE CA C 13 58.92 . . 1 . . . . . . . . 4455 1 47 . 1 1 5 5 ILE CB C 13 39.86 . . 1 . . . . . . . . 4455 1 48 . 1 1 5 5 ILE CG1 C 13 27.46 . . 1 . . . . . . . . 4455 1 49 . 1 1 5 5 ILE CG2 C 13 18.00 . . 1 . . . . . . . . 4455 1 50 . 1 1 5 5 ILE CD1 C 13 11.84 . . 1 . . . . . . . . 4455 1 51 . 1 1 5 5 ILE N N 15 125.53 . . 1 . . . . . . . . 4455 1 52 . 1 1 6 6 TYR H H 1 8.67 . . 1 . . . . . . . . 4455 1 53 . 1 1 6 6 TYR HA H 1 5.13 . . 1 . . . . . . . . 4455 1 54 . 1 1 6 6 TYR HB2 H 1 3.11 . . 2 . . . . . . . . 4455 1 55 . 1 1 6 6 TYR HB3 H 1 2.88 . . 2 . . . . . . . . 4455 1 56 . 1 1 6 6 TYR HD1 H 1 7.21 . . 3 . . . . . . . . 4455 1 57 . 1 1 6 6 TYR HE1 H 1 6.55 . . 3 . . . . . . . . 4455 1 58 . 1 1 6 6 TYR C C 13 175.70 . . 1 . . . . . . . . 4455 1 59 . 1 1 6 6 TYR CA C 13 57.72 . . 1 . . . . . . . . 4455 1 60 . 1 1 6 6 TYR CB C 13 39.02 . . 1 . . . . . . . . 4455 1 61 . 1 1 6 6 TYR N N 15 125.09 . . 1 . . . . . . . . 4455 1 62 . 1 1 7 7 GLY H H 1 9.14 . . 1 . . . . . . . . 4455 1 63 . 1 1 7 7 GLY HA2 H 1 4.66 . . 1 . . . . . . . . 4455 1 64 . 1 1 7 7 GLY HA3 H 1 3.20 . . 1 . . . . . . . . 4455 1 65 . 1 1 7 7 GLY C C 13 172.02 . . 1 . . . . . . . . 4455 1 66 . 1 1 7 7 GLY CA C 13 43.16 . . 1 . . . . . . . . 4455 1 67 . 1 1 7 7 GLY N N 15 111.96 . . 1 . . . . . . . . 4455 1 68 . 1 1 8 8 VAL H H 1 8.28 . . 1 . . . . . . . . 4455 1 69 . 1 1 8 8 VAL HA H 1 4.57 . . 1 . . . . . . . . 4455 1 70 . 1 1 8 8 VAL HB H 1 1.86 . . 1 . . . . . . . . 4455 1 71 . 1 1 8 8 VAL HG11 H 1 0.87 . . 2 . . . . . . . . 4455 1 72 . 1 1 8 8 VAL HG12 H 1 0.87 . . 2 . . . . . . . . 4455 1 73 . 1 1 8 8 VAL HG13 H 1 0.87 . . 2 . . . . . . . . 4455 1 74 . 1 1 8 8 VAL HG21 H 1 0.82 . . 2 . . . . . . . . 4455 1 75 . 1 1 8 8 VAL HG22 H 1 0.82 . . 2 . . . . . . . . 4455 1 76 . 1 1 8 8 VAL HG23 H 1 0.82 . . 2 . . . . . . . . 4455 1 77 . 1 1 8 8 VAL C C 13 174.52 . . 1 . . . . . . . . 4455 1 78 . 1 1 8 8 VAL CA C 13 59.60 . . 1 . . . . . . . . 4455 1 79 . 1 1 8 8 VAL CB C 13 35.23 . . 1 . . . . . . . . 4455 1 80 . 1 1 8 8 VAL CG1 C 13 21.43 . . 1 . . . . . . . . 4455 1 81 . 1 1 8 8 VAL CG2 C 13 20.18 . . 1 . . . . . . . . 4455 1 82 . 1 1 8 8 VAL N N 15 117.29 . . 1 . . . . . . . . 4455 1 83 . 1 1 9 9 LYS H H 1 8.19 . . 1 . . . . . . . . 4455 1 84 . 1 1 9 9 LYS HA H 1 3.25 . . 1 . . . . . . . . 4455 1 85 . 1 1 9 9 LYS HB2 H 1 1.37 . . 2 . . . . . . . . 4455 1 86 . 1 1 9 9 LYS HB3 H 1 1.30 . . 2 . . . . . . . . 4455 1 87 . 1 1 9 9 LYS HG2 H 1 1.49 . . 2 . . . . . . . . 4455 1 88 . 1 1 9 9 LYS HD2 H 1 0.98 . . 2 . . . . . . . . 4455 1 89 . 1 1 9 9 LYS HD3 H 1 0.35 . . 2 . . . . . . . . 4455 1 90 . 1 1 9 9 LYS HE2 H 1 2.77 . . 2 . . . . . . . . 4455 1 91 . 1 1 9 9 LYS C C 13 176.60 . . 1 . . . . . . . . 4455 1 92 . 1 1 9 9 LYS CA C 13 58.35 . . 1 . . . . . . . . 4455 1 93 . 1 1 9 9 LYS CB C 13 32.32 . . 1 . . . . . . . . 4455 1 94 . 1 1 9 9 LYS CG C 13 29.57 . . 1 . . . . . . . . 4455 1 95 . 1 1 9 9 LYS CD C 13 24.96 . . 1 . . . . . . . . 4455 1 96 . 1 1 9 9 LYS CE C 13 41.52 . . 1 . . . . . . . . 4455 1 97 . 1 1 9 9 LYS N N 15 124.77 . . 1 . . . . . . . . 4455 1 98 . 1 1 10 10 TYR H H 1 9.60 . . 1 . . . . . . . . 4455 1 99 . 1 1 10 10 TYR HA H 1 4.41 . . 1 . . . . . . . . 4455 1 100 . 1 1 10 10 TYR HB2 H 1 3.35 . . 2 . . . . . . . . 4455 1 101 . 1 1 10 10 TYR HD1 H 1 7.15 . . 3 . . . . . . . . 4455 1 102 . 1 1 10 10 TYR HE1 H 1 6.83 . . 3 . . . . . . . . 4455 1 103 . 1 1 10 10 TYR C C 13 176.05 . . 1 . . . . . . . . 4455 1 104 . 1 1 10 10 TYR CA C 13 59.57 . . 1 . . . . . . . . 4455 1 105 . 1 1 10 10 TYR CB C 13 35.95 . . 1 . . . . . . . . 4455 1 106 . 1 1 10 10 TYR N N 15 119.31 . . 1 . . . . . . . . 4455 1 107 . 1 1 11 11 GLY H H 1 8.89 . . 1 . . . . . . . . 4455 1 108 . 1 1 11 11 GLY HA2 H 1 4.47 . . 1 . . . . . . . . 4455 1 109 . 1 1 11 11 GLY HA3 H 1 3.81 . . 1 . . . . . . . . 4455 1 110 . 1 1 11 11 GLY C C 13 171.09 . . 1 . . . . . . . . 4455 1 111 . 1 1 11 11 GLY CA C 13 44.01 . . 1 . . . . . . . . 4455 1 112 . 1 1 11 11 GLY N N 15 111.17 . . 1 . . . . . . . . 4455 1 113 . 1 1 12 12 ASN H H 1 8.19 . . 1 . . . . . . . . 4455 1 114 . 1 1 12 12 ASN HA H 1 5.72 . . 1 . . . . . . . . 4455 1 115 . 1 1 12 12 ASN HB2 H 1 2.41 . . 2 . . . . . . . . 4455 1 116 . 1 1 12 12 ASN HB3 H 1 2.23 . . 2 . . . . . . . . 4455 1 117 . 1 1 12 12 ASN HD21 H 1 7.46 . . 2 . . . . . . . . 4455 1 118 . 1 1 12 12 ASN HD22 H 1 7.00 . . 2 . . . . . . . . 4455 1 119 . 1 1 12 12 ASN C C 13 175.13 . . 1 . . . . . . . . 4455 1 120 . 1 1 12 12 ASN CA C 13 50.75 . . 1 . . . . . . . . 4455 1 121 . 1 1 12 12 ASN CB C 13 42.37 . . 1 . . . . . . . . 4455 1 122 . 1 1 12 12 ASN N N 15 112.75 . . 1 . . . . . . . . 4455 1 123 . 1 1 12 12 ASN ND2 N 15 113.52 . . 1 . . . . . . . . 4455 1 124 . 1 1 13 13 VAL H H 1 8.35 . . 1 . . . . . . . . 4455 1 125 . 1 1 13 13 VAL HA H 1 4.44 . . 1 . . . . . . . . 4455 1 126 . 1 1 13 13 VAL HB H 1 1.74 . . 1 . . . . . . . . 4455 1 127 . 1 1 13 13 VAL HG11 H 1 0.55 . . 2 . . . . . . . . 4455 1 128 . 1 1 13 13 VAL HG12 H 1 0.55 . . 2 . . . . . . . . 4455 1 129 . 1 1 13 13 VAL HG13 H 1 0.55 . . 2 . . . . . . . . 4455 1 130 . 1 1 13 13 VAL HG21 H 1 0.54 . . 2 . . . . . . . . 4455 1 131 . 1 1 13 13 VAL HG22 H 1 0.54 . . 2 . . . . . . . . 4455 1 132 . 1 1 13 13 VAL HG23 H 1 0.54 . . 2 . . . . . . . . 4455 1 133 . 1 1 13 13 VAL C C 13 171.71 . . 1 . . . . . . . . 4455 1 134 . 1 1 13 13 VAL CA C 13 60.20 . . 1 . . . . . . . . 4455 1 135 . 1 1 13 13 VAL CB C 13 35.65 . . 1 . . . . . . . . 4455 1 136 . 1 1 13 13 VAL CG1 C 13 21.21 . . 1 . . . . . . . . 4455 1 137 . 1 1 13 13 VAL CG2 C 13 20.55 . . 1 . . . . . . . . 4455 1 138 . 1 1 13 13 VAL N N 15 116.49 . . 1 . . . . . . . . 4455 1 139 . 1 1 14 14 THR H H 1 7.86 . . 1 . . . . . . . . 4455 1 140 . 1 1 14 14 THR HA H 1 4.80 . . 1 . . . . . . . . 4455 1 141 . 1 1 14 14 THR HB H 1 3.33 . . 1 . . . . . . . . 4455 1 142 . 1 1 14 14 THR HG21 H 1 0.38 . . 1 . . . . . . . . 4455 1 143 . 1 1 14 14 THR HG22 H 1 0.38 . . 1 . . . . . . . . 4455 1 144 . 1 1 14 14 THR HG23 H 1 0.38 . . 1 . . . . . . . . 4455 1 145 . 1 1 14 14 THR C C 13 172.17 . . 1 . . . . . . . . 4455 1 146 . 1 1 14 14 THR CA C 13 60.80 . . 1 . . . . . . . . 4455 1 147 . 1 1 14 14 THR CB C 13 71.63 . . 1 . . . . . . . . 4455 1 148 . 1 1 14 14 THR CG2 C 13 19.96 . . 1 . . . . . . . . 4455 1 149 . 1 1 14 14 THR N N 15 118.54 . . 1 . . . . . . . . 4455 1 150 . 1 1 15 15 PHE H H 1 8.80 . . 1 . . . . . . . . 4455 1 151 . 1 1 15 15 PHE HA H 1 4.35 . . 1 . . . . . . . . 4455 1 152 . 1 1 15 15 PHE HB2 H 1 2.29 . . 2 . . . . . . . . 4455 1 153 . 1 1 15 15 PHE HB3 H 1 1.33 . . 2 . . . . . . . . 4455 1 154 . 1 1 15 15 PHE HD1 H 1 6.20 . . 3 . . . . . . . . 4455 1 155 . 1 1 15 15 PHE HE1 H 1 6.26 . . 3 . . . . . . . . 4455 1 156 . 1 1 15 15 PHE HZ H 1 5.99 . . 1 . . . . . . . . 4455 1 157 . 1 1 15 15 PHE C C 13 173.53 . . 1 . . . . . . . . 4455 1 158 . 1 1 15 15 PHE CA C 13 52.72 . . 1 . . . . . . . . 4455 1 159 . 1 1 15 15 PHE CB C 13 37.50 . . 1 . . . . . . . . 4455 1 160 . 1 1 15 15 PHE N N 15 126.78 . . 1 . . . . . . . . 4455 1 161 . 1 1 16 16 HIS H H 1 8.50 . . 1 . . . . . . . . 4455 1 162 . 1 1 16 16 HIS HA H 1 4.44 . . 1 . . . . . . . . 4455 1 163 . 1 1 16 16 HIS HB2 H 1 3.04 . . 2 . . . . . . . . 4455 1 164 . 1 1 16 16 HIS HB3 H 1 2.98 . . 2 . . . . . . . . 4455 1 165 . 1 1 16 16 HIS HD2 H 1 7.03 . . 1 . . . . . . . . 4455 1 166 . 1 1 16 16 HIS HE1 H 1 7.73 . . 1 . . . . . . . . 4455 1 167 . 1 1 16 16 HIS C C 13 175.02 . . 1 . . . . . . . . 4455 1 168 . 1 1 16 16 HIS CA C 13 57.06 . . 1 . . . . . . . . 4455 1 169 . 1 1 16 16 HIS CB C 13 31.01 . . 1 . . . . . . . . 4455 1 170 . 1 1 16 16 HIS N N 15 122.43 . . 1 . . . . . . . . 4455 1 171 . 1 1 17 17 VAL H H 1 8.53 . . 1 . . . . . . . . 4455 1 172 . 1 1 17 17 VAL HA H 1 4.57 . . 1 . . . . . . . . 4455 1 173 . 1 1 17 17 VAL HB H 1 2.14 . . 1 . . . . . . . . 4455 1 174 . 1 1 17 17 VAL HG11 H 1 1.11 . . 2 . . . . . . . . 4455 1 175 . 1 1 17 17 VAL HG12 H 1 1.11 . . 2 . . . . . . . . 4455 1 176 . 1 1 17 17 VAL HG13 H 1 1.11 . . 2 . . . . . . . . 4455 1 177 . 1 1 17 17 VAL HG21 H 1 1.19 . . 2 . . . . . . . . 4455 1 178 . 1 1 17 17 VAL HG22 H 1 1.19 . . 2 . . . . . . . . 4455 1 179 . 1 1 17 17 VAL HG23 H 1 1.19 . . 2 . . . . . . . . 4455 1 180 . 1 1 17 17 VAL C C 13 174.88 . . 1 . . . . . . . . 4455 1 181 . 1 1 17 17 VAL CA C 13 59.02 . . 1 . . . . . . . . 4455 1 182 . 1 1 17 17 VAL CB C 13 33.65 . . 1 . . . . . . . . 4455 1 183 . 1 1 17 17 VAL CG1 C 13 21.52 . . 1 . . . . . . . . 4455 1 184 . 1 1 17 17 VAL CG2 C 13 21.52 . . 1 . . . . . . . . 4455 1 185 . 1 1 17 17 VAL N N 15 125.38 . . 1 . . . . . . . . 4455 1 186 . 1 1 18 18 PRO HA H 1 4.57 . . 1 . . . . . . . . 4455 1 187 . 1 1 18 18 PRO HB2 H 1 2.21 . . 2 . . . . . . . . 4455 1 188 . 1 1 18 18 PRO HG2 H 1 2.10 . . 2 . . . . . . . . 4455 1 189 . 1 1 18 18 PRO HD2 H 1 3.92 . . 2 . . . . . . . . 4455 1 190 . 1 1 18 18 PRO HD3 H 1 3.75 . . 2 . . . . . . . . 4455 1 191 . 1 1 18 18 PRO C C 13 176.44 . . 1 . . . . . . . . 4455 1 192 . 1 1 18 18 PRO CA C 13 62.62 . . 1 . . . . . . . . 4455 1 193 . 1 1 18 18 PRO CB C 13 31.05 . . 1 . . . . . . . . 4455 1 194 . 1 1 18 18 PRO CG C 13 27.47 . . 1 . . . . . . . . 4455 1 195 . 1 1 18 18 PRO CD C 13 51.19 . . 1 . . . . . . . . 4455 1 196 . 1 1 19 19 SER H H 1 8.25 . . 1 . . . . . . . . 4455 1 197 . 1 1 19 19 SER HA H 1 4.47 . . 1 . . . . . . . . 4455 1 198 . 1 1 19 19 SER HB2 H 1 3.87 . . 2 . . . . . . . . 4455 1 199 . 1 1 19 19 SER C C 13 174.97 . . 1 . . . . . . . . 4455 1 200 . 1 1 19 19 SER CA C 13 58.34 . . 1 . . . . . . . . 4455 1 201 . 1 1 19 19 SER CB C 13 63.95 . . 1 . . . . . . . . 4455 1 202 . 1 1 19 19 SER N N 15 115.94 . . 1 . . . . . . . . 4455 1 203 . 1 1 20 20 ASN H H 1 8.77 . . 1 . . . . . . . . 4455 1 204 . 1 1 20 20 ASN HA H 1 4.75 . . 1 . . . . . . . . 4455 1 205 . 1 1 20 20 ASN HB2 H 1 2.87 . . 2 . . . . . . . . 4455 1 206 . 1 1 20 20 ASN HD21 H 1 7.64 . . 2 . . . . . . . . 4455 1 207 . 1 1 20 20 ASN HD22 H 1 6.94 . . 2 . . . . . . . . 4455 1 208 . 1 1 20 20 ASN C C 13 174.35 . . 1 . . . . . . . . 4455 1 209 . 1 1 20 20 ASN CA C 13 53.74 . . 1 . . . . . . . . 4455 1 210 . 1 1 20 20 ASN CB C 13 38.87 . . 1 . . . . . . . . 4455 1 211 . 1 1 20 20 ASN N N 15 121.53 . . 1 . . . . . . . . 4455 1 212 . 1 1 20 20 ASN ND2 N 15 112.17 . . 1 . . . . . . . . 4455 1 213 . 1 1 21 21 GLN H H 1 7.96 . . 1 . . . . . . . . 4455 1 214 . 1 1 21 21 GLN HA H 1 4.78 . . 1 . . . . . . . . 4455 1 215 . 1 1 21 21 GLN HB2 H 1 2.12 . . 2 . . . . . . . . 4455 1 216 . 1 1 21 21 GLN HB3 H 1 1.91 . . 2 . . . . . . . . 4455 1 217 . 1 1 21 21 GLN HG2 H 1 2.31 . . 2 . . . . . . . . 4455 1 218 . 1 1 21 21 GLN HE21 H 1 7.49 . . 2 . . . . . . . . 4455 1 219 . 1 1 21 21 GLN HE22 H 1 6.89 . . 2 . . . . . . . . 4455 1 220 . 1 1 21 21 GLN C C 13 172.85 . . 1 . . . . . . . . 4455 1 221 . 1 1 21 21 GLN CA C 13 53.48 . . 1 . . . . . . . . 4455 1 222 . 1 1 21 21 GLN CB C 13 29.81 . . 1 . . . . . . . . 4455 1 223 . 1 1 21 21 GLN CG C 13 33.23 . . 1 . . . . . . . . 4455 1 224 . 1 1 21 21 GLN N N 15 118.67 . . 1 . . . . . . . . 4455 1 225 . 1 1 21 21 GLN NE2 N 15 111.78 . . 1 . . . . . . . . 4455 1 226 . 1 1 22 22 PRO HA H 1 4.43 . . 1 . . . . . . . . 4455 1 227 . 1 1 22 22 PRO HB2 H 1 2.29 . . 2 . . . . . . . . 4455 1 228 . 1 1 22 22 PRO HB3 H 1 1.83 . . 2 . . . . . . . . 4455 1 229 . 1 1 22 22 PRO HG2 H 1 2.11 . . 2 . . . . . . . . 4455 1 230 . 1 1 22 22 PRO HG3 H 1 1.97 . . 2 . . . . . . . . 4455 1 231 . 1 1 22 22 PRO HD2 H 1 3.80 . . 2 . . . . . . . . 4455 1 232 . 1 1 22 22 PRO HD3 H 1 3.63 . . 2 . . . . . . . . 4455 1 233 . 1 1 22 22 PRO C C 13 176.55 . . 1 . . . . . . . . 4455 1 234 . 1 1 22 22 PRO CA C 13 63.20 . . 1 . . . . . . . . 4455 1 235 . 1 1 22 22 PRO CB C 13 31.79 . . 1 . . . . . . . . 4455 1 236 . 1 1 22 22 PRO CG C 13 27.75 . . 1 . . . . . . . . 4455 1 237 . 1 1 22 22 PRO CD C 13 50.58 . . 1 . . . . . . . . 4455 1 238 . 1 1 23 23 LEU H H 1 8.37 . . 1 . . . . . . . . 4455 1 239 . 1 1 23 23 LEU HA H 1 4.36 . . 1 . . . . . . . . 4455 1 240 . 1 1 23 23 LEU HB2 H 1 1.53 . . 2 . . . . . . . . 4455 1 241 . 1 1 23 23 LEU HB3 H 1 1.29 . . 2 . . . . . . . . 4455 1 242 . 1 1 23 23 LEU HG H 1 1.69 . . 1 . . . . . . . . 4455 1 243 . 1 1 23 23 LEU HD11 H 1 0.81 . . 2 . . . . . . . . 4455 1 244 . 1 1 23 23 LEU HD12 H 1 0.81 . . 2 . . . . . . . . 4455 1 245 . 1 1 23 23 LEU HD13 H 1 0.81 . . 2 . . . . . . . . 4455 1 246 . 1 1 23 23 LEU HD21 H 1 0.77 . . 2 . . . . . . . . 4455 1 247 . 1 1 23 23 LEU HD22 H 1 0.77 . . 2 . . . . . . . . 4455 1 248 . 1 1 23 23 LEU HD23 H 1 0.77 . . 2 . . . . . . . . 4455 1 249 . 1 1 23 23 LEU C C 13 176.63 . . 1 . . . . . . . . 4455 1 250 . 1 1 23 23 LEU CA C 13 54.55 . . 1 . . . . . . . . 4455 1 251 . 1 1 23 23 LEU CB C 13 42.84 . . 1 . . . . . . . . 4455 1 252 . 1 1 23 23 LEU CG C 13 26.83 . . 1 . . . . . . . . 4455 1 253 . 1 1 23 23 LEU CD1 C 13 26.14 . . 1 . . . . . . . . 4455 1 254 . 1 1 23 23 LEU CD2 C 13 23.93 . . 1 . . . . . . . . 4455 1 255 . 1 1 23 23 LEU N N 15 123.54 . . 1 . . . . . . . . 4455 1 256 . 1 1 24 24 LYS H H 1 8.37 . . 1 . . . . . . . . 4455 1 257 . 1 1 24 24 LYS HA H 1 4.29 . . 1 . . . . . . . . 4455 1 258 . 1 1 24 24 LYS HB2 H 1 1.92 . . 2 . . . . . . . . 4455 1 259 . 1 1 24 24 LYS HG2 H 1 1.73 . . 2 . . . . . . . . 4455 1 260 . 1 1 24 24 LYS HD2 H 1 1.42 . . 2 . . . . . . . . 4455 1 261 . 1 1 24 24 LYS HE2 H 1 2.99 . . 2 . . . . . . . . 4455 1 262 . 1 1 24 24 LYS C C 13 175.97 . . 1 . . . . . . . . 4455 1 263 . 1 1 24 24 LYS CA C 13 57.27 . . 1 . . . . . . . . 4455 1 264 . 1 1 24 24 LYS CB C 13 33.70 . . 1 . . . . . . . . 4455 1 265 . 1 1 24 24 LYS CG C 13 29.17 . . 1 . . . . . . . . 4455 1 266 . 1 1 24 24 LYS CD C 13 25.14 . . 1 . . . . . . . . 4455 1 267 . 1 1 24 24 LYS CE C 13 42.23 . . 1 . . . . . . . . 4455 1 268 . 1 1 24 24 LYS N N 15 120.01 . . 1 . . . . . . . . 4455 1 269 . 1 1 25 25 GLU H H 1 7.80 . . 1 . . . . . . . . 4455 1 270 . 1 1 25 25 GLU HA H 1 4.96 . . 1 . . . . . . . . 4455 1 271 . 1 1 25 25 GLU HB2 H 1 2.08 . . 2 . . . . . . . . 4455 1 272 . 1 1 25 25 GLU HB3 H 1 1.95 . . 2 . . . . . . . . 4455 1 273 . 1 1 25 25 GLU HG2 H 1 2.30 . . 2 . . . . . . . . 4455 1 274 . 1 1 25 25 GLU C C 13 174.64 . . 1 . . . . . . . . 4455 1 275 . 1 1 25 25 GLU CA C 13 55.22 . . 1 . . . . . . . . 4455 1 276 . 1 1 25 25 GLU CB C 13 32.51 . . 1 . . . . . . . . 4455 1 277 . 1 1 25 25 GLU CG C 13 36.59 . . 1 . . . . . . . . 4455 1 278 . 1 1 25 25 GLU N N 15 118.23 . . 1 . . . . . . . . 4455 1 279 . 1 1 26 26 VAL H H 1 8.53 . . 1 . . . . . . . . 4455 1 280 . 1 1 26 26 VAL HA H 1 4.68 . . 1 . . . . . . . . 4455 1 281 . 1 1 26 26 VAL HB H 1 2.12 . . 1 . . . . . . . . 4455 1 282 . 1 1 26 26 VAL HG11 H 1 1.01 . . 2 . . . . . . . . 4455 1 283 . 1 1 26 26 VAL HG12 H 1 1.01 . . 2 . . . . . . . . 4455 1 284 . 1 1 26 26 VAL HG13 H 1 1.01 . . 2 . . . . . . . . 4455 1 285 . 1 1 26 26 VAL HG21 H 1 0.94 . . 2 . . . . . . . . 4455 1 286 . 1 1 26 26 VAL HG22 H 1 0.94 . . 2 . . . . . . . . 4455 1 287 . 1 1 26 26 VAL HG23 H 1 0.94 . . 2 . . . . . . . . 4455 1 288 . 1 1 26 26 VAL C C 13 172.17 . . 1 . . . . . . . . 4455 1 289 . 1 1 26 26 VAL CA C 13 61.02 . . 1 . . . . . . . . 4455 1 290 . 1 1 26 26 VAL CB C 13 35.88 . . 1 . . . . . . . . 4455 1 291 . 1 1 26 26 VAL CG1 C 13 22.11 . . 1 . . . . . . . . 4455 1 292 . 1 1 26 26 VAL CG2 C 13 23.08 . . 1 . . . . . . . . 4455 1 293 . 1 1 26 26 VAL N N 15 120.39 . . 1 . . . . . . . . 4455 1 294 . 1 1 27 27 LEU H H 1 8.80 . . 1 . . . . . . . . 4455 1 295 . 1 1 27 27 LEU HA H 1 5.15 . . 1 . . . . . . . . 4455 1 296 . 1 1 27 27 LEU HB2 H 1 1.77 . . 2 . . . . . . . . 4455 1 297 . 1 1 27 27 LEU HB3 H 1 1.68 . . 2 . . . . . . . . 4455 1 298 . 1 1 27 27 LEU HG H 1 1.44 . . 1 . . . . . . . . 4455 1 299 . 1 1 27 27 LEU HD11 H 1 1.02 . . 2 . . . . . . . . 4455 1 300 . 1 1 27 27 LEU HD12 H 1 1.02 . . 2 . . . . . . . . 4455 1 301 . 1 1 27 27 LEU HD13 H 1 1.02 . . 2 . . . . . . . . 4455 1 302 . 1 1 27 27 LEU HD21 H 1 0.88 . . 2 . . . . . . . . 4455 1 303 . 1 1 27 27 LEU HD22 H 1 0.88 . . 2 . . . . . . . . 4455 1 304 . 1 1 27 27 LEU HD23 H 1 0.88 . . 2 . . . . . . . . 4455 1 305 . 1 1 27 27 LEU C C 13 174.05 . . 1 . . . . . . . . 4455 1 306 . 1 1 27 27 LEU CA C 13 54.58 . . 1 . . . . . . . . 4455 1 307 . 1 1 27 27 LEU CB C 13 45.24 . . 1 . . . . . . . . 4455 1 308 . 1 1 27 27 LEU CG C 13 28.05 . . 1 . . . . . . . . 4455 1 309 . 1 1 27 27 LEU CD1 C 13 23.64 . . 1 . . . . . . . . 4455 1 310 . 1 1 27 27 LEU CD2 C 13 26.12 . . 1 . . . . . . . . 4455 1 311 . 1 1 27 27 LEU N N 15 127.12 . . 1 . . . . . . . . 4455 1 312 . 1 1 28 28 TRP H H 1 9.16 . . 1 . . . . . . . . 4455 1 313 . 1 1 28 28 TRP HA H 1 5.49 . . 1 . . . . . . . . 4455 1 314 . 1 1 28 28 TRP HB2 H 1 3.04 . . 2 . . . . . . . . 4455 1 315 . 1 1 28 28 TRP HB3 H 1 2.91 . . 2 . . . . . . . . 4455 1 316 . 1 1 28 28 TRP HD1 H 1 6.73 . . 1 . . . . . . . . 4455 1 317 . 1 1 28 28 TRP HE1 H 1 10.16 . . 1 . . . . . . . . 4455 1 318 . 1 1 28 28 TRP HE3 H 1 7.28 . . 1 . . . . . . . . 4455 1 319 . 1 1 28 28 TRP HZ2 H 1 7.47 . . 1 . . . . . . . . 4455 1 320 . 1 1 28 28 TRP HZ3 H 1 6.48 . . 1 . . . . . . . . 4455 1 321 . 1 1 28 28 TRP HH2 H 1 6.67 . . 1 . . . . . . . . 4455 1 322 . 1 1 28 28 TRP C C 13 175.89 . . 1 . . . . . . . . 4455 1 323 . 1 1 28 28 TRP CA C 13 56.33 . . 1 . . . . . . . . 4455 1 324 . 1 1 28 28 TRP CB C 13 32.20 . . 1 . . . . . . . . 4455 1 325 . 1 1 28 28 TRP N N 15 124.08 . . 1 . . . . . . . . 4455 1 326 . 1 1 28 28 TRP NE1 N 15 127.59 . . 1 . . . . . . . . 4455 1 327 . 1 1 29 29 LYS H H 1 9.64 . . 1 . . . . . . . . 4455 1 328 . 1 1 29 29 LYS HA H 1 5.07 . . 1 . . . . . . . . 4455 1 329 . 1 1 29 29 LYS HB2 H 1 1.65 . . 2 . . . . . . . . 4455 1 330 . 1 1 29 29 LYS HB3 H 1 1.59 . . 2 . . . . . . . . 4455 1 331 . 1 1 29 29 LYS HG2 H 1 1.49 . . 2 . . . . . . . . 4455 1 332 . 1 1 29 29 LYS HD2 H 1 1.28 . . 2 . . . . . . . . 4455 1 333 . 1 1 29 29 LYS HD3 H 1 1.09 . . 2 . . . . . . . . 4455 1 334 . 1 1 29 29 LYS HE2 H 1 2.68 . . 2 . . . . . . . . 4455 1 335 . 1 1 29 29 LYS C C 13 173.77 . . 1 . . . . . . . . 4455 1 336 . 1 1 29 29 LYS CA C 13 54.73 . . 1 . . . . . . . . 4455 1 337 . 1 1 29 29 LYS CB C 13 37.19 . . 1 . . . . . . . . 4455 1 338 . 1 1 29 29 LYS CG C 13 29.33 . . 1 . . . . . . . . 4455 1 339 . 1 1 29 29 LYS CD C 13 24.96 . . 1 . . . . . . . . 4455 1 340 . 1 1 29 29 LYS CE C 13 41.49 . . 1 . . . . . . . . 4455 1 341 . 1 1 29 29 LYS N N 15 122.31 . . 1 . . . . . . . . 4455 1 342 . 1 1 30 30 LYS H H 1 8.69 . . 1 . . . . . . . . 4455 1 343 . 1 1 30 30 LYS HA H 1 4.26 . . 1 . . . . . . . . 4455 1 344 . 1 1 30 30 LYS HB2 H 1 1.44 . . 2 . . . . . . . . 4455 1 345 . 1 1 30 30 LYS HB3 H 1 1.11 . . 2 . . . . . . . . 4455 1 346 . 1 1 30 30 LYS HG2 H 1 0.93 . . 2 . . . . . . . . 4455 1 347 . 1 1 30 30 LYS HG3 H 1 0.24 . . 2 . . . . . . . . 4455 1 348 . 1 1 30 30 LYS HD2 H 1 1.89 . . 2 . . . . . . . . 4455 1 349 . 1 1 30 30 LYS HD3 H 1 1.74 . . 2 . . . . . . . . 4455 1 350 . 1 1 30 30 LYS HE2 H 1 3.38 . . 2 . . . . . . . . 4455 1 351 . 1 1 30 30 LYS HE3 H 1 2.94 . . 2 . . . . . . . . 4455 1 352 . 1 1 30 30 LYS C C 13 176.38 . . 1 . . . . . . . . 4455 1 353 . 1 1 30 30 LYS CA C 13 54.70 . . 1 . . . . . . . . 4455 1 354 . 1 1 30 30 LYS CB C 13 35.37 . . 1 . . . . . . . . 4455 1 355 . 1 1 30 30 LYS CG C 13 24.33 . . 1 . . . . . . . . 4455 1 356 . 1 1 30 30 LYS CD C 13 30.58 . . 1 . . . . . . . . 4455 1 357 . 1 1 30 30 LYS CE C 13 42.77 . . 1 . . . . . . . . 4455 1 358 . 1 1 30 30 LYS N N 15 122.73 . . 1 . . . . . . . . 4455 1 359 . 1 1 31 31 GLN H H 1 8.76 . . 1 . . . . . . . . 4455 1 360 . 1 1 31 31 GLN HA H 1 3.67 . . 1 . . . . . . . . 4455 1 361 . 1 1 31 31 GLN HB2 H 1 2.35 . . 2 . . . . . . . . 4455 1 362 . 1 1 31 31 GLN HB3 H 1 2.25 . . 2 . . . . . . . . 4455 1 363 . 1 1 31 31 GLN HG2 H 1 2.63 . . 2 . . . . . . . . 4455 1 364 . 1 1 31 31 GLN HG3 H 1 2.38 . . 2 . . . . . . . . 4455 1 365 . 1 1 31 31 GLN HE21 H 1 8.78 . . 2 . . . . . . . . 4455 1 366 . 1 1 31 31 GLN HE22 H 1 6.90 . . 2 . . . . . . . . 4455 1 367 . 1 1 31 31 GLN C C 13 175.25 . . 1 . . . . . . . . 4455 1 368 . 1 1 31 31 GLN CA C 13 58.93 . . 1 . . . . . . . . 4455 1 369 . 1 1 31 31 GLN CB C 13 26.61 . . 1 . . . . . . . . 4455 1 370 . 1 1 31 31 GLN CG C 13 34.06 . . 1 . . . . . . . . 4455 1 371 . 1 1 31 31 GLN N N 15 125.09 . . 1 . . . . . . . . 4455 1 372 . 1 1 31 31 GLN NE2 N 15 114.15 . . 1 . . . . . . . . 4455 1 373 . 1 1 32 32 LYS H H 1 8.33 . . 1 . . . . . . . . 4455 1 374 . 1 1 32 32 LYS HA H 1 4.20 . . 1 . . . . . . . . 4455 1 375 . 1 1 32 32 LYS HB2 H 1 1.98 . . 2 . . . . . . . . 4455 1 376 . 1 1 32 32 LYS HB3 H 1 1.86 . . 2 . . . . . . . . 4455 1 377 . 1 1 32 32 LYS HG2 H 1 1.64 . . 2 . . . . . . . . 4455 1 378 . 1 1 32 32 LYS HD2 H 1 1.46 . . 2 . . . . . . . . 4455 1 379 . 1 1 32 32 LYS HD3 H 1 1.37 . . 2 . . . . . . . . 4455 1 380 . 1 1 32 32 LYS HE2 H 1 2.96 . . 2 . . . . . . . . 4455 1 381 . 1 1 32 32 LYS C C 13 176.19 . . 1 . . . . . . . . 4455 1 382 . 1 1 32 32 LYS CA C 13 56.48 . . 1 . . . . . . . . 4455 1 383 . 1 1 32 32 LYS CB C 13 32.17 . . 1 . . . . . . . . 4455 1 384 . 1 1 32 32 LYS CG C 13 28.79 . . 1 . . . . . . . . 4455 1 385 . 1 1 32 32 LYS CD C 13 25.14 . . 1 . . . . . . . . 4455 1 386 . 1 1 32 32 LYS CE C 13 42.23 . . 1 . . . . . . . . 4455 1 387 . 1 1 32 32 LYS N N 15 118.23 . . 1 . . . . . . . . 4455 1 388 . 1 1 33 33 ASP H H 1 8.06 . . 1 . . . . . . . . 4455 1 389 . 1 1 33 33 ASP HA H 1 4.79 . . 1 . . . . . . . . 4455 1 390 . 1 1 33 33 ASP HB2 H 1 2.71 . . 2 . . . . . . . . 4455 1 391 . 1 1 33 33 ASP C C 13 175.39 . . 1 . . . . . . . . 4455 1 392 . 1 1 33 33 ASP CA C 13 53.38 . . 1 . . . . . . . . 4455 1 393 . 1 1 33 33 ASP CB C 13 42.72 . . 1 . . . . . . . . 4455 1 394 . 1 1 33 33 ASP N N 15 120.29 . . 1 . . . . . . . . 4455 1 395 . 1 1 34 34 LYS H H 1 8.38 . . 1 . . . . . . . . 4455 1 396 . 1 1 34 34 LYS HA H 1 4.04 . . 1 . . . . . . . . 4455 1 397 . 1 1 34 34 LYS HB2 H 1 1.03 . . 2 . . . . . . . . 4455 1 398 . 1 1 34 34 LYS HG2 H 1 1.15 . . 2 . . . . . . . . 4455 1 399 . 1 1 34 34 LYS HG3 H 1 1.05 . . 2 . . . . . . . . 4455 1 400 . 1 1 34 34 LYS HD2 H 1 1.44 . . 2 . . . . . . . . 4455 1 401 . 1 1 34 34 LYS HD3 H 1 0.96 . . 2 . . . . . . . . 4455 1 402 . 1 1 34 34 LYS HE2 H 1 2.51 . . 2 . . . . . . . . 4455 1 403 . 1 1 34 34 LYS HE3 H 1 2.37 . . 2 . . . . . . . . 4455 1 404 . 1 1 34 34 LYS C C 13 175.90 . . 1 . . . . . . . . 4455 1 405 . 1 1 34 34 LYS CA C 13 58.61 . . 1 . . . . . . . . 4455 1 406 . 1 1 34 34 LYS CB C 13 33.50 . . 1 . . . . . . . . 4455 1 407 . 1 1 34 34 LYS CG C 13 29.64 . . 1 . . . . . . . . 4455 1 408 . 1 1 34 34 LYS CD C 13 25.85 . . 1 . . . . . . . . 4455 1 409 . 1 1 34 34 LYS CE C 13 41.49 . . 1 . . . . . . . . 4455 1 410 . 1 1 34 34 LYS N N 15 120.83 . . 1 . . . . . . . . 4455 1 411 . 1 1 35 35 VAL H H 1 9.12 . . 1 . . . . . . . . 4455 1 412 . 1 1 35 35 VAL HA H 1 4.13 . . 1 . . . . . . . . 4455 1 413 . 1 1 35 35 VAL HB H 1 1.64 . . 1 . . . . . . . . 4455 1 414 . 1 1 35 35 VAL HG11 H 1 0.27 . . 2 . . . . . . . . 4455 1 415 . 1 1 35 35 VAL HG12 H 1 0.27 . . 2 . . . . . . . . 4455 1 416 . 1 1 35 35 VAL HG13 H 1 0.27 . . 2 . . . . . . . . 4455 1 417 . 1 1 35 35 VAL HG21 H 1 0.56 . . 2 . . . . . . . . 4455 1 418 . 1 1 35 35 VAL HG22 H 1 0.56 . . 2 . . . . . . . . 4455 1 419 . 1 1 35 35 VAL HG23 H 1 0.56 . . 2 . . . . . . . . 4455 1 420 . 1 1 35 35 VAL C C 13 175.18 . . 1 . . . . . . . . 4455 1 421 . 1 1 35 35 VAL CA C 13 63.29 . . 1 . . . . . . . . 4455 1 422 . 1 1 35 35 VAL CB C 13 33.47 . . 1 . . . . . . . . 4455 1 423 . 1 1 35 35 VAL CG1 C 13 20.24 . . 1 . . . . . . . . 4455 1 424 . 1 1 35 35 VAL CG2 C 13 21.80 . . 1 . . . . . . . . 4455 1 425 . 1 1 35 35 VAL N N 15 120.86 . . 1 . . . . . . . . 4455 1 426 . 1 1 36 36 ALA H H 1 7.71 . . 1 . . . . . . . . 4455 1 427 . 1 1 36 36 ALA HA H 1 5.36 . . 1 . . . . . . . . 4455 1 428 . 1 1 36 36 ALA HB1 H 1 1.45 . . 1 . . . . . . . . 4455 1 429 . 1 1 36 36 ALA HB2 H 1 1.45 . . 1 . . . . . . . . 4455 1 430 . 1 1 36 36 ALA HB3 H 1 1.45 . . 1 . . . . . . . . 4455 1 431 . 1 1 36 36 ALA C C 13 174.49 . . 1 . . . . . . . . 4455 1 432 . 1 1 36 36 ALA CA C 13 51.48 . . 1 . . . . . . . . 4455 1 433 . 1 1 36 36 ALA CB C 13 22.32 . . 1 . . . . . . . . 4455 1 434 . 1 1 36 36 ALA N N 15 115.19 . . 1 . . . . . . . . 4455 1 435 . 1 1 37 37 GLU H H 1 9.35 . . 1 . . . . . . . . 4455 1 436 . 1 1 37 37 GLU HA H 1 5.44 . . 1 . . . . . . . . 4455 1 437 . 1 1 37 37 GLU HB2 H 1 2.24 . . 2 . . . . . . . . 4455 1 438 . 1 1 37 37 GLU HG2 H 1 2.33 . . 2 . . . . . . . . 4455 1 439 . 1 1 37 37 GLU C C 13 173.06 . . 1 . . . . . . . . 4455 1 440 . 1 1 37 37 GLU CA C 13 54.57 . . 1 . . . . . . . . 4455 1 441 . 1 1 37 37 GLU CB C 13 35.34 . . 1 . . . . . . . . 4455 1 442 . 1 1 37 37 GLU CG C 13 35.89 . . 1 . . . . . . . . 4455 1 443 . 1 1 37 37 GLU N N 15 118.62 . . 1 . . . . . . . . 4455 1 444 . 1 1 38 38 LEU H H 1 9.06 . . 1 . . . . . . . . 4455 1 445 . 1 1 38 38 LEU HA H 1 5.30 . . 1 . . . . . . . . 4455 1 446 . 1 1 38 38 LEU HB2 H 1 1.78 . . 2 . . . . . . . . 4455 1 447 . 1 1 38 38 LEU HB3 H 1 1.40 . . 2 . . . . . . . . 4455 1 448 . 1 1 38 38 LEU HG H 1 1.55 . . 1 . . . . . . . . 4455 1 449 . 1 1 38 38 LEU HD11 H 1 0.80 . . 1 . . . . . . . . 4455 1 450 . 1 1 38 38 LEU HD12 H 1 0.80 . . 1 . . . . . . . . 4455 1 451 . 1 1 38 38 LEU HD13 H 1 0.80 . . 1 . . . . . . . . 4455 1 452 . 1 1 38 38 LEU HD21 H 1 0.80 . . 1 . . . . . . . . 4455 1 453 . 1 1 38 38 LEU HD22 H 1 0.80 . . 1 . . . . . . . . 4455 1 454 . 1 1 38 38 LEU HD23 H 1 0.80 . . 1 . . . . . . . . 4455 1 455 . 1 1 38 38 LEU C C 13 175.62 . . 1 . . . . . . . . 4455 1 456 . 1 1 38 38 LEU CA C 13 53.63 . . 1 . . . . . . . . 4455 1 457 . 1 1 38 38 LEU CB C 13 46.49 . . 1 . . . . . . . . 4455 1 458 . 1 1 38 38 LEU CG C 13 27.46 . . 1 . . . . . . . . 4455 1 459 . 1 1 38 38 LEU CD1 C 13 23.98 . . 1 . . . . . . . . 4455 1 460 . 1 1 38 38 LEU CD2 C 13 25.85 . . 1 . . . . . . . . 4455 1 461 . 1 1 38 38 LEU N N 15 122.83 . . 1 . . . . . . . . 4455 1 462 . 1 1 39 39 GLU H H 1 8.82 . . 1 . . . . . . . . 4455 1 463 . 1 1 39 39 GLU HA H 1 4.69 . . 1 . . . . . . . . 4455 1 464 . 1 1 39 39 GLU HB2 H 1 2.08 . . 2 . . . . . . . . 4455 1 465 . 1 1 39 39 GLU HB3 H 1 1.95 . . 2 . . . . . . . . 4455 1 466 . 1 1 39 39 GLU HG2 H 1 2.30 . . 2 . . . . . . . . 4455 1 467 . 1 1 39 39 GLU C C 13 175.87 . . 1 . . . . . . . . 4455 1 468 . 1 1 39 39 GLU CA C 13 55.82 . . 1 . . . . . . . . 4455 1 469 . 1 1 39 39 GLU CB C 13 32.10 . . 1 . . . . . . . . 4455 1 470 . 1 1 39 39 GLU CG C 13 35.89 . . 1 . . . . . . . . 4455 1 471 . 1 1 39 39 GLU N N 15 124.93 . . 1 . . . . . . . . 4455 1 472 . 1 1 40 40 ASN H H 1 9.76 . . 1 . . . . . . . . 4455 1 473 . 1 1 40 40 ASN HA H 1 4.38 . . 1 . . . . . . . . 4455 1 474 . 1 1 40 40 ASN HB2 H 1 3.13 . . 2 . . . . . . . . 4455 1 475 . 1 1 40 40 ASN HB3 H 1 2.82 . . 2 . . . . . . . . 4455 1 476 . 1 1 40 40 ASN HD21 H 1 7.83 . . 2 . . . . . . . . 4455 1 477 . 1 1 40 40 ASN HD22 H 1 6.91 . . 2 . . . . . . . . 4455 1 478 . 1 1 40 40 ASN C C 13 174.72 . . 1 . . . . . . . . 4455 1 479 . 1 1 40 40 ASN CA C 13 55.09 . . 1 . . . . . . . . 4455 1 480 . 1 1 40 40 ASN CB C 13 37.21 . . 1 . . . . . . . . 4455 1 481 . 1 1 40 40 ASN N N 15 126.80 . . 1 . . . . . . . . 4455 1 482 . 1 1 40 40 ASN ND2 N 15 113.20 . . 1 . . . . . . . . 4455 1 483 . 1 1 41 41 SER H H 1 8.89 . . 1 . . . . . . . . 4455 1 484 . 1 1 41 41 SER HA H 1 3.99 . . 1 . . . . . . . . 4455 1 485 . 1 1 41 41 SER HB2 H 1 4.24 . . 2 . . . . . . . . 4455 1 486 . 1 1 41 41 SER HB3 H 1 4.10 . . 2 . . . . . . . . 4455 1 487 . 1 1 41 41 SER C C 13 172.69 . . 1 . . . . . . . . 4455 1 488 . 1 1 41 41 SER CA C 13 60.43 . . 1 . . . . . . . . 4455 1 489 . 1 1 41 41 SER CB C 13 62.62 . . 1 . . . . . . . . 4455 1 490 . 1 1 41 41 SER N N 15 107.11 . . 1 . . . . . . . . 4455 1 491 . 1 1 42 42 GLU H H 1 8.15 . . 1 . . . . . . . . 4455 1 492 . 1 1 42 42 GLU HA H 1 4.69 . . 1 . . . . . . . . 4455 1 493 . 1 1 42 42 GLU HB2 H 1 2.08 . . 2 . . . . . . . . 4455 1 494 . 1 1 42 42 GLU HG2 H 1 2.34 . . 2 . . . . . . . . 4455 1 495 . 1 1 42 42 GLU HG3 H 1 2.21 . . 2 . . . . . . . . 4455 1 496 . 1 1 42 42 GLU C C 13 174.53 . . 1 . . . . . . . . 4455 1 497 . 1 1 42 42 GLU CA C 13 55.20 . . 1 . . . . . . . . 4455 1 498 . 1 1 42 42 GLU CB C 13 31.69 . . 1 . . . . . . . . 4455 1 499 . 1 1 42 42 GLU CG C 13 36.26 . . 1 . . . . . . . . 4455 1 500 . 1 1 42 42 GLU N N 15 121.34 . . 1 . . . . . . . . 4455 1 501 . 1 1 43 43 PHE H H 1 8.65 . . 1 . . . . . . . . 4455 1 502 . 1 1 43 43 PHE HA H 1 5.76 . . 1 . . . . . . . . 4455 1 503 . 1 1 43 43 PHE HB2 H 1 3.17 . . 2 . . . . . . . . 4455 1 504 . 1 1 43 43 PHE HB3 H 1 2.83 . . 2 . . . . . . . . 4455 1 505 . 1 1 43 43 PHE HD1 H 1 7.15 . . 3 . . . . . . . . 4455 1 506 . 1 1 43 43 PHE HE1 H 1 7.21 . . 3 . . . . . . . . 4455 1 507 . 1 1 43 43 PHE C C 13 174.44 . . 1 . . . . . . . . 4455 1 508 . 1 1 43 43 PHE CA C 13 55.22 . . 1 . . . . . . . . 4455 1 509 . 1 1 43 43 PHE CB C 13 41.91 . . 1 . . . . . . . . 4455 1 510 . 1 1 43 43 PHE N N 15 123.27 . . 1 . . . . . . . . 4455 1 511 . 1 1 44 44 ARG H H 1 8.54 . . 1 . . . . . . . . 4455 1 512 . 1 1 44 44 ARG HA H 1 4.08 . . 1 . . . . . . . . 4455 1 513 . 1 1 44 44 ARG HB2 H 1 1.47 . . 2 . . . . . . . . 4455 1 514 . 1 1 44 44 ARG HB3 H 1 1.42 . . 2 . . . . . . . . 4455 1 515 . 1 1 44 44 ARG HG2 H 1 1.38 . . 2 . . . . . . . . 4455 1 516 . 1 1 44 44 ARG HG3 H 1 1.31 . . 2 . . . . . . . . 4455 1 517 . 1 1 44 44 ARG HD2 H 1 3.13 . . 2 . . . . . . . . 4455 1 518 . 1 1 44 44 ARG C C 13 172.30 . . 1 . . . . . . . . 4455 1 519 . 1 1 44 44 ARG CA C 13 54.59 . . 1 . . . . . . . . 4455 1 520 . 1 1 44 44 ARG CB C 13 34.16 . . 1 . . . . . . . . 4455 1 521 . 1 1 44 44 ARG CG C 13 27.46 . . 1 . . . . . . . . 4455 1 522 . 1 1 44 44 ARG CD C 13 43.35 . . 1 . . . . . . . . 4455 1 523 . 1 1 44 44 ARG N N 15 125.09 . . 1 . . . . . . . . 4455 1 524 . 1 1 45 45 ALA H H 1 7.91 . . 1 . . . . . . . . 4455 1 525 . 1 1 45 45 ALA HA H 1 4.85 . . 1 . . . . . . . . 4455 1 526 . 1 1 45 45 ALA HB1 H 1 1.33 . . 1 . . . . . . . . 4455 1 527 . 1 1 45 45 ALA HB2 H 1 1.33 . . 1 . . . . . . . . 4455 1 528 . 1 1 45 45 ALA HB3 H 1 1.33 . . 1 . . . . . . . . 4455 1 529 . 1 1 45 45 ALA C C 13 175.79 . . 1 . . . . . . . . 4455 1 530 . 1 1 45 45 ALA CA C 13 50.10 . . 1 . . . . . . . . 4455 1 531 . 1 1 45 45 ALA CB C 13 22.95 . . 1 . . . . . . . . 4455 1 532 . 1 1 45 45 ALA N N 15 122.03 . . 1 . . . . . . . . 4455 1 533 . 1 1 46 46 PHE H H 1 7.61 . . 1 . . . . . . . . 4455 1 534 . 1 1 46 46 PHE HA H 1 4.75 . . 1 . . . . . . . . 4455 1 535 . 1 1 46 46 PHE HB2 H 1 2.82 . . 2 . . . . . . . . 4455 1 536 . 1 1 46 46 PHE HB3 H 1 3.22 . . 2 . . . . . . . . 4455 1 537 . 1 1 46 46 PHE HD1 H 1 6.98 . . 3 . . . . . . . . 4455 1 538 . 1 1 46 46 PHE HE1 H 1 7.08 . . 3 . . . . . . . . 4455 1 539 . 1 1 46 46 PHE HZ H 1 7.22 . . 1 . . . . . . . . 4455 1 540 . 1 1 46 46 PHE C C 13 175.41 . . 1 . . . . . . . . 4455 1 541 . 1 1 46 46 PHE CA C 13 57.55 . . 1 . . . . . . . . 4455 1 542 . 1 1 46 46 PHE CB C 13 42.54 . . 1 . . . . . . . . 4455 1 543 . 1 1 46 46 PHE N N 15 114.74 . . 1 . . . . . . . . 4455 1 544 . 1 1 47 47 SER H H 1 9.34 . . 1 . . . . . . . . 4455 1 545 . 1 1 47 47 SER HA H 1 4.06 . . 1 . . . . . . . . 4455 1 546 . 1 1 47 47 SER HB2 H 1 4.34 . . 2 . . . . . . . . 4455 1 547 . 1 1 47 47 SER HB3 H 1 4.18 . . 2 . . . . . . . . 4455 1 548 . 1 1 47 47 SER CA C 13 58.52 . . 1 . . . . . . . . 4455 1 549 . 1 1 47 47 SER CB C 13 62.14 . . 1 . . . . . . . . 4455 1 550 . 1 1 47 47 SER N N 15 113.70 . . 1 . . . . . . . . 4455 1 551 . 1 1 48 48 SER HA H 1 4.34 . . 1 . . . . . . . . 4455 1 552 . 1 1 48 48 SER HB2 H 1 3.90 . . 2 . . . . . . . . 4455 1 553 . 1 1 48 48 SER HB3 H 1 3.77 . . 2 . . . . . . . . 4455 1 554 . 1 1 48 48 SER C C 13 175.03 . . 1 . . . . . . . . 4455 1 555 . 1 1 48 48 SER CA C 13 60.04 . . 1 . . . . . . . . 4455 1 556 . 1 1 48 48 SER CB C 13 62.70 . . 1 . . . . . . . . 4455 1 557 . 1 1 49 49 PHE H H 1 8.62 . . 1 . . . . . . . . 4455 1 558 . 1 1 49 49 PHE HA H 1 4.28 . . 1 . . . . . . . . 4455 1 559 . 1 1 49 49 PHE HB2 H 1 3.51 . . 2 . . . . . . . . 4455 1 560 . 1 1 49 49 PHE HB3 H 1 3.37 . . 2 . . . . . . . . 4455 1 561 . 1 1 49 49 PHE HD1 H 1 7.22 . . 3 . . . . . . . . 4455 1 562 . 1 1 49 49 PHE HE1 H 1 7.34 . . 3 . . . . . . . . 4455 1 563 . 1 1 49 49 PHE HZ H 1 7.50 . . 1 . . . . . . . . 4455 1 564 . 1 1 49 49 PHE C C 13 175.39 . . 1 . . . . . . . . 4455 1 565 . 1 1 49 49 PHE CA C 13 59.67 . . 1 . . . . . . . . 4455 1 566 . 1 1 49 49 PHE CB C 13 38.41 . . 1 . . . . . . . . 4455 1 567 . 1 1 49 49 PHE N N 15 121.19 . . 1 . . . . . . . . 4455 1 568 . 1 1 50 50 LYS H H 1 7.05 . . 1 . . . . . . . . 4455 1 569 . 1 1 50 50 LYS HA H 1 3.76 . . 1 . . . . . . . . 4455 1 570 . 1 1 50 50 LYS HB2 H 1 1.72 . . 2 . . . . . . . . 4455 1 571 . 1 1 50 50 LYS HB3 H 1 1.63 . . 2 . . . . . . . . 4455 1 572 . 1 1 50 50 LYS HG2 H 1 1.71 . . 2 . . . . . . . . 4455 1 573 . 1 1 50 50 LYS HD2 H 1 1.42 . . 2 . . . . . . . . 4455 1 574 . 1 1 50 50 LYS HD3 H 1 1.28 . . 2 . . . . . . . . 4455 1 575 . 1 1 50 50 LYS HE2 H 1 3.03 . . 2 . . . . . . . . 4455 1 576 . 1 1 50 50 LYS CA C 13 58.94 . . 1 . . . . . . . . 4455 1 577 . 1 1 50 50 LYS CB C 13 32.40 . . 1 . . . . . . . . 4455 1 578 . 1 1 50 50 LYS CG C 13 29.33 . . 1 . . . . . . . . 4455 1 579 . 1 1 50 50 LYS CD C 13 25.14 . . 1 . . . . . . . . 4455 1 580 . 1 1 50 50 LYS CE C 13 41.85 . . 1 . . . . . . . . 4455 1 581 . 1 1 50 50 LYS N N 15 119.55 . . 1 . . . . . . . . 4455 1 582 . 1 1 51 51 ASN H H 1 8.95 . . 1 . . . . . . . . 4455 1 583 . 1 1 51 51 ASN HA H 1 4.62 . . 1 . . . . . . . . 4455 1 584 . 1 1 51 51 ASN HB2 H 1 3.03 . . 2 . . . . . . . . 4455 1 585 . 1 1 51 51 ASN HD21 H 1 7.72 . . 2 . . . . . . . . 4455 1 586 . 1 1 51 51 ASN HD22 H 1 6.99 . . 2 . . . . . . . . 4455 1 587 . 1 1 51 51 ASN C C 13 175.43 . . 1 . . . . . . . . 4455 1 588 . 1 1 51 51 ASN CA C 13 54.67 . . 1 . . . . . . . . 4455 1 589 . 1 1 51 51 ASN CB C 13 38.39 . . 1 . . . . . . . . 4455 1 590 . 1 1 51 51 ASN N N 15 115.63 . . 1 . . . . . . . . 4455 1 591 . 1 1 51 51 ASN ND2 N 15 113.46 . . 1 . . . . . . . . 4455 1 592 . 1 1 52 52 ARG H H 1 8.20 . . 1 . . . . . . . . 4455 1 593 . 1 1 52 52 ARG HA H 1 4.89 . . 1 . . . . . . . . 4455 1 594 . 1 1 52 52 ARG HB2 H 1 1.98 . . 2 . . . . . . . . 4455 1 595 . 1 1 52 52 ARG HG2 H 1 1.77 . . 2 . . . . . . . . 4455 1 596 . 1 1 52 52 ARG HG3 H 1 1.60 . . 2 . . . . . . . . 4455 1 597 . 1 1 52 52 ARG HD2 H 1 3.51 . . 2 . . . . . . . . 4455 1 598 . 1 1 52 52 ARG HD3 H 1 3.14 . . 2 . . . . . . . . 4455 1 599 . 1 1 52 52 ARG C C 13 173.43 . . 1 . . . . . . . . 4455 1 600 . 1 1 52 52 ARG CA C 13 55.84 . . 1 . . . . . . . . 4455 1 601 . 1 1 52 52 ARG CB C 13 31.61 . . 1 . . . . . . . . 4455 1 602 . 1 1 52 52 ARG CG C 13 27.77 . . 1 . . . . . . . . 4455 1 603 . 1 1 52 52 ARG CD C 13 43.70 . . 1 . . . . . . . . 4455 1 604 . 1 1 52 52 ARG N N 15 115.88 . . 1 . . . . . . . . 4455 1 605 . 1 1 53 53 VAL H H 1 7.40 . . 1 . . . . . . . . 4455 1 606 . 1 1 53 53 VAL HA H 1 5.72 . . 1 . . . . . . . . 4455 1 607 . 1 1 53 53 VAL HB H 1 1.97 . . 1 . . . . . . . . 4455 1 608 . 1 1 53 53 VAL HG11 H 1 1.11 . . 2 . . . . . . . . 4455 1 609 . 1 1 53 53 VAL HG12 H 1 1.11 . . 2 . . . . . . . . 4455 1 610 . 1 1 53 53 VAL HG13 H 1 1.11 . . 2 . . . . . . . . 4455 1 611 . 1 1 53 53 VAL HG21 H 1 0.95 . . 2 . . . . . . . . 4455 1 612 . 1 1 53 53 VAL HG22 H 1 0.95 . . 2 . . . . . . . . 4455 1 613 . 1 1 53 53 VAL HG23 H 1 0.95 . . 2 . . . . . . . . 4455 1 614 . 1 1 53 53 VAL C C 13 175.16 . . 1 . . . . . . . . 4455 1 615 . 1 1 53 53 VAL CA C 13 58.03 . . 1 . . . . . . . . 4455 1 616 . 1 1 53 53 VAL CB C 13 36.67 . . 1 . . . . . . . . 4455 1 617 . 1 1 53 53 VAL CG1 C 13 23.99 . . 1 . . . . . . . . 4455 1 618 . 1 1 53 53 VAL CG2 C 13 19.02 . . 1 . . . . . . . . 4455 1 619 . 1 1 53 53 VAL N N 15 108.31 . . 1 . . . . . . . . 4455 1 620 . 1 1 54 54 TYR H H 1 8.77 . . 1 . . . . . . . . 4455 1 621 . 1 1 54 54 TYR HA H 1 4.43 . . 1 . . . . . . . . 4455 1 622 . 1 1 54 54 TYR HB2 H 1 3.15 . . 2 . . . . . . . . 4455 1 623 . 1 1 54 54 TYR HB3 H 1 2.54 . . 2 . . . . . . . . 4455 1 624 . 1 1 54 54 TYR HD1 H 1 6.50 . . 3 . . . . . . . . 4455 1 625 . 1 1 54 54 TYR HE1 H 1 6.89 . . 3 . . . . . . . . 4455 1 626 . 1 1 54 54 TYR CA C 13 57.58 . . 1 . . . . . . . . 4455 1 627 . 1 1 54 54 TYR CB C 13 42.47 . . 1 . . . . . . . . 4455 1 628 . 1 1 54 54 TYR N N 15 121.47 . . 1 . . . . . . . . 4455 1 629 . 1 1 55 55 LEU HA H 1 4.55 . . 1 . . . . . . . . 4455 1 630 . 1 1 55 55 LEU HB2 H 1 1.05 . . 2 . . . . . . . . 4455 1 631 . 1 1 55 55 LEU HB3 H 1 0.63 . . 2 . . . . . . . . 4455 1 632 . 1 1 55 55 LEU HG H 1 1.22 . . 1 . . . . . . . . 4455 1 633 . 1 1 55 55 LEU HD11 H 1 0.81 . . 2 . . . . . . . . 4455 1 634 . 1 1 55 55 LEU HD12 H 1 0.81 . . 2 . . . . . . . . 4455 1 635 . 1 1 55 55 LEU HD13 H 1 0.81 . . 2 . . . . . . . . 4455 1 636 . 1 1 55 55 LEU HD21 H 1 0.72 . . 2 . . . . . . . . 4455 1 637 . 1 1 55 55 LEU HD22 H 1 0.72 . . 2 . . . . . . . . 4455 1 638 . 1 1 55 55 LEU HD23 H 1 0.72 . . 2 . . . . . . . . 4455 1 639 . 1 1 55 55 LEU C C 13 173.28 . . 1 . . . . . . . . 4455 1 640 . 1 1 55 55 LEU CA C 13 52.12 . . 1 . . . . . . . . 4455 1 641 . 1 1 55 55 LEU CB C 13 44.71 . . 1 . . . . . . . . 4455 1 642 . 1 1 55 55 LEU CG C 13 27.64 . . 1 . . . . . . . . 4455 1 643 . 1 1 55 55 LEU CD1 C 13 26.76 . . 1 . . . . . . . . 4455 1 644 . 1 1 55 55 LEU CD2 C 13 26.83 . . 1 . . . . . . . . 4455 1 645 . 1 1 56 56 ASP H H 1 8.11 . . 1 . . . . . . . . 4455 1 646 . 1 1 56 56 ASP HA H 1 4.35 . . 1 . . . . . . . . 4455 1 647 . 1 1 56 56 ASP HB2 H 1 2.59 . . 2 . . . . . . . . 4455 1 648 . 1 1 56 56 ASP HB3 H 1 2.92 . . 2 . . . . . . . . 4455 1 649 . 1 1 56 56 ASP C C 13 177.26 . . 1 . . . . . . . . 4455 1 650 . 1 1 56 56 ASP CA C 13 53.37 . . 1 . . . . . . . . 4455 1 651 . 1 1 56 56 ASP CB C 13 42.24 . . 1 . . . . . . . . 4455 1 652 . 1 1 56 56 ASP N N 15 123.50 . . 1 . . . . . . . . 4455 1 653 . 1 1 57 57 THR H H 1 8.48 . . 1 . . . . . . . . 4455 1 654 . 1 1 57 57 THR HA H 1 3.79 . . 1 . . . . . . . . 4455 1 655 . 1 1 57 57 THR HB H 1 4.37 . . 1 . . . . . . . . 4455 1 656 . 1 1 57 57 THR HG21 H 1 1.28 . . 1 . . . . . . . . 4455 1 657 . 1 1 57 57 THR HG22 H 1 1.28 . . 1 . . . . . . . . 4455 1 658 . 1 1 57 57 THR HG23 H 1 1.28 . . 1 . . . . . . . . 4455 1 659 . 1 1 57 57 THR C C 13 174.72 . . 1 . . . . . . . . 4455 1 660 . 1 1 57 57 THR CA C 13 64.05 . . 1 . . . . . . . . 4455 1 661 . 1 1 57 57 THR CB C 13 68.26 . . 1 . . . . . . . . 4455 1 662 . 1 1 57 57 THR CG2 C 13 22.05 . . 1 . . . . . . . . 4455 1 663 . 1 1 57 57 THR N N 15 119.62 . . 1 . . . . . . . . 4455 1 664 . 1 1 58 58 LYS H H 1 8.17 . . 1 . . . . . . . . 4455 1 665 . 1 1 58 58 LYS HA H 1 4.30 . . 1 . . . . . . . . 4455 1 666 . 1 1 58 58 LYS HB2 H 1 2.01 . . 2 . . . . . . . . 4455 1 667 . 1 1 58 58 LYS HB3 H 1 1.93 . . 2 . . . . . . . . 4455 1 668 . 1 1 58 58 LYS HG2 H 1 1.73 . . 2 . . . . . . . . 4455 1 669 . 1 1 58 58 LYS HD2 H 1 1.52 . . 2 . . . . . . . . 4455 1 670 . 1 1 58 58 LYS HD3 H 1 1.42 . . 2 . . . . . . . . 4455 1 671 . 1 1 58 58 LYS HE2 H 1 3.02 . . 2 . . . . . . . . 4455 1 672 . 1 1 58 58 LYS C C 13 176.68 . . 1 . . . . . . . . 4455 1 673 . 1 1 58 58 LYS CA C 13 57.72 . . 1 . . . . . . . . 4455 1 674 . 1 1 58 58 LYS CB C 13 32.31 . . 1 . . . . . . . . 4455 1 675 . 1 1 58 58 LYS CG C 13 28.80 . . 1 . . . . . . . . 4455 1 676 . 1 1 58 58 LYS CD C 13 25.14 . . 1 . . . . . . . . 4455 1 677 . 1 1 58 58 LYS CE C 13 41.85 . . 1 . . . . . . . . 4455 1 678 . 1 1 58 58 LYS N N 15 118.68 . . 1 . . . . . . . . 4455 1 679 . 1 1 59 59 SER H H 1 7.59 . . 1 . . . . . . . . 4455 1 680 . 1 1 59 59 SER HA H 1 4.63 . . 1 . . . . . . . . 4455 1 681 . 1 1 59 59 SER HB2 H 1 4.30 . . 2 . . . . . . . . 4455 1 682 . 1 1 59 59 SER HB3 H 1 3.83 . . 2 . . . . . . . . 4455 1 683 . 1 1 59 59 SER C C 13 173.98 . . 1 . . . . . . . . 4455 1 684 . 1 1 59 59 SER CA C 13 58.40 . . 1 . . . . . . . . 4455 1 685 . 1 1 59 59 SER CB C 13 67.07 . . 1 . . . . . . . . 4455 1 686 . 1 1 59 59 SER N N 15 108.82 . . 1 . . . . . . . . 4455 1 687 . 1 1 60 60 GLY H H 1 8.53 . . 1 . . . . . . . . 4455 1 688 . 1 1 60 60 GLY HA2 H 1 3.44 . . 1 . . . . . . . . 4455 1 689 . 1 1 60 60 GLY HA3 H 1 4.41 . . 1 . . . . . . . . 4455 1 690 . 1 1 60 60 GLY C C 13 172.53 . . 1 . . . . . . . . 4455 1 691 . 1 1 60 60 GLY CA C 13 45.30 . . 1 . . . . . . . . 4455 1 692 . 1 1 60 60 GLY N N 15 109.13 . . 1 . . . . . . . . 4455 1 693 . 1 1 61 61 SER H H 1 8.03 . . 1 . . . . . . . . 4455 1 694 . 1 1 61 61 SER HA H 1 4.61 . . 1 . . . . . . . . 4455 1 695 . 1 1 61 61 SER HB2 H 1 3.72 . . 2 . . . . . . . . 4455 1 696 . 1 1 61 61 SER HB3 H 1 3.65 . . 2 . . . . . . . . 4455 1 697 . 1 1 61 61 SER C C 13 172.63 . . 1 . . . . . . . . 4455 1 698 . 1 1 61 61 SER CA C 13 60.83 . . 1 . . . . . . . . 4455 1 699 . 1 1 61 61 SER CB C 13 63.36 . . 1 . . . . . . . . 4455 1 700 . 1 1 61 61 SER N N 15 113.85 . . 1 . . . . . . . . 4455 1 701 . 1 1 62 62 LEU H H 1 7.21 . . 1 . . . . . . . . 4455 1 702 . 1 1 62 62 LEU HA H 1 4.56 . . 1 . . . . . . . . 4455 1 703 . 1 1 62 62 LEU HB2 H 1 -0.46 . . 2 . . . . . . . . 4455 1 704 . 1 1 62 62 LEU HB3 H 1 0.24 . . 2 . . . . . . . . 4455 1 705 . 1 1 62 62 LEU HG H 1 0.52 . . 1 . . . . . . . . 4455 1 706 . 1 1 62 62 LEU HD11 H 1 0.17 . . 2 . . . . . . . . 4455 1 707 . 1 1 62 62 LEU HD12 H 1 0.17 . . 2 . . . . . . . . 4455 1 708 . 1 1 62 62 LEU HD13 H 1 0.17 . . 2 . . . . . . . . 4455 1 709 . 1 1 62 62 LEU HD21 H 1 -0.34 . . 2 . . . . . . . . 4455 1 710 . 1 1 62 62 LEU HD22 H 1 -0.34 . . 2 . . . . . . . . 4455 1 711 . 1 1 62 62 LEU HD23 H 1 -0.34 . . 2 . . . . . . . . 4455 1 712 . 1 1 62 62 LEU C C 13 174.03 . . 1 . . . . . . . . 4455 1 713 . 1 1 62 62 LEU CA C 13 52.83 . . 1 . . . . . . . . 4455 1 714 . 1 1 62 62 LEU CB C 13 44.01 . . 1 . . . . . . . . 4455 1 715 . 1 1 62 62 LEU CG C 13 26.14 . . 1 . . . . . . . . 4455 1 716 . 1 1 62 62 LEU CD1 C 13 23.08 . . 1 . . . . . . . . 4455 1 717 . 1 1 62 62 LEU CD2 C 13 24.29 . . 1 . . . . . . . . 4455 1 718 . 1 1 62 62 LEU N N 15 126.55 . . 1 . . . . . . . . 4455 1 719 . 1 1 63 63 THR H H 1 9.05 . . 1 . . . . . . . . 4455 1 720 . 1 1 63 63 THR HA H 1 5.05 . . 1 . . . . . . . . 4455 1 721 . 1 1 63 63 THR HB H 1 3.70 . . 1 . . . . . . . . 4455 1 722 . 1 1 63 63 THR HG21 H 1 0.35 . . 1 . . . . . . . . 4455 1 723 . 1 1 63 63 THR HG22 H 1 0.35 . . 1 . . . . . . . . 4455 1 724 . 1 1 63 63 THR HG23 H 1 0.35 . . 1 . . . . . . . . 4455 1 725 . 1 1 63 63 THR C C 13 172.73 . . 1 . . . . . . . . 4455 1 726 . 1 1 63 63 THR CA C 13 60.84 . . 1 . . . . . . . . 4455 1 727 . 1 1 63 63 THR CB C 13 71.06 . . 1 . . . . . . . . 4455 1 728 . 1 1 63 63 THR CG2 C 13 19.91 . . 1 . . . . . . . . 4455 1 729 . 1 1 63 63 THR N N 15 123.69 . . 1 . . . . . . . . 4455 1 730 . 1 1 64 64 ILE H H 1 8.32 . . 1 . . . . . . . . 4455 1 731 . 1 1 64 64 ILE HA H 1 4.36 . . 1 . . . . . . . . 4455 1 732 . 1 1 64 64 ILE HB H 1 1.11 . . 1 . . . . . . . . 4455 1 733 . 1 1 64 64 ILE HG12 H 1 0.85 . . 2 . . . . . . . . 4455 1 734 . 1 1 64 64 ILE HG13 H 1 0.38 . . 2 . . . . . . . . 4455 1 735 . 1 1 64 64 ILE HG21 H 1 0.85 . . 1 . . . . . . . . 4455 1 736 . 1 1 64 64 ILE HG22 H 1 0.85 . . 1 . . . . . . . . 4455 1 737 . 1 1 64 64 ILE HG23 H 1 0.85 . . 1 . . . . . . . . 4455 1 738 . 1 1 64 64 ILE HD11 H 1 0.16 . . 1 . . . . . . . . 4455 1 739 . 1 1 64 64 ILE HD12 H 1 0.16 . . 1 . . . . . . . . 4455 1 740 . 1 1 64 64 ILE HD13 H 1 0.16 . . 1 . . . . . . . . 4455 1 741 . 1 1 64 64 ILE C C 13 174.19 . . 1 . . . . . . . . 4455 1 742 . 1 1 64 64 ILE CA C 13 60.26 . . 1 . . . . . . . . 4455 1 743 . 1 1 64 64 ILE CB C 13 40.26 . . 1 . . . . . . . . 4455 1 744 . 1 1 64 64 ILE CG1 C 13 26.76 . . 1 . . . . . . . . 4455 1 745 . 1 1 64 64 ILE CG2 C 13 18.29 . . 1 . . . . . . . . 4455 1 746 . 1 1 64 64 ILE CD1 C 13 13.95 . . 1 . . . . . . . . 4455 1 747 . 1 1 64 64 ILE N N 15 124.47 . . 1 . . . . . . . . 4455 1 748 . 1 1 65 65 TYR H H 1 8.41 . . 1 . . . . . . . . 4455 1 749 . 1 1 65 65 TYR HA H 1 4.74 . . 1 . . . . . . . . 4455 1 750 . 1 1 65 65 TYR HB2 H 1 2.90 . . 2 . . . . . . . . 4455 1 751 . 1 1 65 65 TYR HB3 H 1 2.63 . . 2 . . . . . . . . 4455 1 752 . 1 1 65 65 TYR HD1 H 1 6.88 . . 3 . . . . . . . . 4455 1 753 . 1 1 65 65 TYR HE1 H 1 6.95 . . 3 . . . . . . . . 4455 1 754 . 1 1 65 65 TYR CA C 13 56.58 . . 1 . . . . . . . . 4455 1 755 . 1 1 65 65 TYR CB C 13 40.27 . . 1 . . . . . . . . 4455 1 756 . 1 1 65 65 TYR N N 15 122.74 . . 1 . . . . . . . . 4455 1 757 . 1 1 66 66 ASN C C 13 174.10 . . 1 . . . . . . . . 4455 1 758 . 1 1 66 66 ASN CA C 13 52.84 . . 1 . . . . . . . . 4455 1 759 . 1 1 66 66 ASN CB C 13 36.61 . . 1 . . . . . . . . 4455 1 760 . 1 1 67 67 LEU H H 1 8.44 . . 1 . . . . . . . . 4455 1 761 . 1 1 67 67 LEU HA H 1 4.23 . . 1 . . . . . . . . 4455 1 762 . 1 1 67 67 LEU HB2 H 1 1.78 . . 2 . . . . . . . . 4455 1 763 . 1 1 67 67 LEU HB3 H 1 1.01 . . 2 . . . . . . . . 4455 1 764 . 1 1 67 67 LEU HG H 1 1.65 . . 1 . . . . . . . . 4455 1 765 . 1 1 67 67 LEU HD11 H 1 0.62 . . 2 . . . . . . . . 4455 1 766 . 1 1 67 67 LEU HD12 H 1 0.62 . . 2 . . . . . . . . 4455 1 767 . 1 1 67 67 LEU HD13 H 1 0.62 . . 2 . . . . . . . . 4455 1 768 . 1 1 67 67 LEU HD21 H 1 0.67 . . 2 . . . . . . . . 4455 1 769 . 1 1 67 67 LEU HD22 H 1 0.67 . . 2 . . . . . . . . 4455 1 770 . 1 1 67 67 LEU HD23 H 1 0.67 . . 2 . . . . . . . . 4455 1 771 . 1 1 67 67 LEU C C 13 178.40 . . 1 . . . . . . . . 4455 1 772 . 1 1 67 67 LEU CA C 13 55.28 . . 1 . . . . . . . . 4455 1 773 . 1 1 67 67 LEU CB C 13 43.37 . . 1 . . . . . . . . 4455 1 774 . 1 1 67 67 LEU CG C 13 26.81 . . 1 . . . . . . . . 4455 1 775 . 1 1 67 67 LEU CD1 C 13 26.10 . . 1 . . . . . . . . 4455 1 776 . 1 1 67 67 LEU CD2 C 13 23.71 . . 1 . . . . . . . . 4455 1 777 . 1 1 67 67 LEU N N 15 116.02 . . 1 . . . . . . . . 4455 1 778 . 1 1 68 68 THR H H 1 9.16 . . 1 . . . . . . . . 4455 1 779 . 1 1 68 68 THR HA H 1 4.57 . . 1 . . . . . . . . 4455 1 780 . 1 1 68 68 THR HB H 1 4.38 . . 1 . . . . . . . . 4455 1 781 . 1 1 68 68 THR HG21 H 1 1.23 . . 1 . . . . . . . . 4455 1 782 . 1 1 68 68 THR HG22 H 1 1.23 . . 1 . . . . . . . . 4455 1 783 . 1 1 68 68 THR HG23 H 1 1.23 . . 1 . . . . . . . . 4455 1 784 . 1 1 68 68 THR C C 13 175.66 . . 1 . . . . . . . . 4455 1 785 . 1 1 68 68 THR CA C 13 59.54 . . 1 . . . . . . . . 4455 1 786 . 1 1 68 68 THR CB C 13 72.57 . . 1 . . . . . . . . 4455 1 787 . 1 1 68 68 THR CG2 C 13 20.90 . . 1 . . . . . . . . 4455 1 788 . 1 1 68 68 THR N N 15 112.13 . . 1 . . . . . . . . 4455 1 789 . 1 1 69 69 SER H H 1 8.99 . . 1 . . . . . . . . 4455 1 790 . 1 1 69 69 SER HA H 1 4.09 . . 1 . . . . . . . . 4455 1 791 . 1 1 69 69 SER HB2 H 1 3.94 . . 2 . . . . . . . . 4455 1 792 . 1 1 69 69 SER CA C 13 62.21 . . 1 . . . . . . . . 4455 1 793 . 1 1 69 69 SER CB C 13 62.22 . . 1 . . . . . . . . 4455 1 794 . 1 1 69 69 SER N N 15 117.12 . . 1 . . . . . . . . 4455 1 795 . 1 1 70 70 SER H H 1 7.91 . . 1 . . . . . . . . 4455 1 796 . 1 1 70 70 SER HA H 1 4.38 . . 1 . . . . . . . . 4455 1 797 . 1 1 70 70 SER HB2 H 1 3.85 . . 2 . . . . . . . . 4455 1 798 . 1 1 70 70 SER C C 13 174.04 . . 1 . . . . . . . . 4455 1 799 . 1 1 70 70 SER CA C 13 60.20 . . 1 . . . . . . . . 4455 1 800 . 1 1 70 70 SER CB C 13 62.68 . . 1 . . . . . . . . 4455 1 801 . 1 1 70 70 SER N N 15 115.09 . . 1 . . . . . . . . 4455 1 802 . 1 1 71 71 ASP H H 1 7.98 . . 1 . . . . . . . . 4455 1 803 . 1 1 71 71 ASP HA H 1 4.65 . . 1 . . . . . . . . 4455 1 804 . 1 1 71 71 ASP HB2 H 1 2.87 . . 2 . . . . . . . . 4455 1 805 . 1 1 71 71 ASP HB3 H 1 2.73 . . 2 . . . . . . . . 4455 1 806 . 1 1 71 71 ASP C C 13 176.52 . . 1 . . . . . . . . 4455 1 807 . 1 1 71 71 ASP CA C 13 55.32 . . 1 . . . . . . . . 4455 1 808 . 1 1 71 71 ASP CB C 13 41.37 . . 1 . . . . . . . . 4455 1 809 . 1 1 71 71 ASP N N 15 118.67 . . 1 . . . . . . . . 4455 1 810 . 1 1 72 72 GLU H H 1 7.19 . . 1 . . . . . . . . 4455 1 811 . 1 1 72 72 GLU HA H 1 4.49 . . 1 . . . . . . . . 4455 1 812 . 1 1 72 72 GLU HB2 H 1 2.27 . . 2 . . . . . . . . 4455 1 813 . 1 1 72 72 GLU HB3 H 1 2.14 . . 2 . . . . . . . . 4455 1 814 . 1 1 72 72 GLU HG2 H 1 3.26 . . 2 . . . . . . . . 4455 1 815 . 1 1 72 72 GLU HG3 H 1 2.14 . . 2 . . . . . . . . 4455 1 816 . 1 1 72 72 GLU C C 13 174.46 . . 1 . . . . . . . . 4455 1 817 . 1 1 72 72 GLU CA C 13 57.01 . . 1 . . . . . . . . 4455 1 818 . 1 1 72 72 GLU CB C 13 30.21 . . 1 . . . . . . . . 4455 1 819 . 1 1 72 72 GLU CG C 13 36.23 . . 1 . . . . . . . . 4455 1 820 . 1 1 72 72 GLU N N 15 120.87 . . 1 . . . . . . . . 4455 1 821 . 1 1 73 73 ASP H H 1 8.02 . . 1 . . . . . . . . 4455 1 822 . 1 1 73 73 ASP HA H 1 4.37 . . 1 . . . . . . . . 4455 1 823 . 1 1 73 73 ASP HB2 H 1 2.48 . . 2 . . . . . . . . 4455 1 824 . 1 1 73 73 ASP HB3 H 1 2.05 . . 2 . . . . . . . . 4455 1 825 . 1 1 73 73 ASP C C 13 172.88 . . 1 . . . . . . . . 4455 1 826 . 1 1 73 73 ASP CA C 13 52.68 . . 1 . . . . . . . . 4455 1 827 . 1 1 73 73 ASP CB C 13 44.03 . . 1 . . . . . . . . 4455 1 828 . 1 1 73 73 ASP N N 15 127.54 . . 1 . . . . . . . . 4455 1 829 . 1 1 74 74 GLU H H 1 9.05 . . 1 . . . . . . . . 4455 1 830 . 1 1 74 74 GLU HA H 1 4.80 . . 1 . . . . . . . . 4455 1 831 . 1 1 74 74 GLU HB2 H 1 1.94 . . 2 . . . . . . . . 4455 1 832 . 1 1 74 74 GLU HB3 H 1 1.88 . . 2 . . . . . . . . 4455 1 833 . 1 1 74 74 GLU HG2 H 1 2.06 . . 2 . . . . . . . . 4455 1 834 . 1 1 74 74 GLU C C 13 174.77 . . 1 . . . . . . . . 4455 1 835 . 1 1 74 74 GLU CA C 13 55.21 . . 1 . . . . . . . . 4455 1 836 . 1 1 74 74 GLU CB C 13 32.27 . . 1 . . . . . . . . 4455 1 837 . 1 1 74 74 GLU CG C 13 37.40 . . 1 . . . . . . . . 4455 1 838 . 1 1 74 74 GLU N N 15 118.34 . . 1 . . . . . . . . 4455 1 839 . 1 1 75 75 TYR H H 1 9.37 . . 1 . . . . . . . . 4455 1 840 . 1 1 75 75 TYR HA H 1 5.51 . . 1 . . . . . . . . 4455 1 841 . 1 1 75 75 TYR HB2 H 1 2.86 . . 2 . . . . . . . . 4455 1 842 . 1 1 75 75 TYR HB3 H 1 2.68 . . 2 . . . . . . . . 4455 1 843 . 1 1 75 75 TYR HD1 H 1 6.88 . . 3 . . . . . . . . 4455 1 844 . 1 1 75 75 TYR HE1 H 1 6.59 . . 3 . . . . . . . . 4455 1 845 . 1 1 75 75 TYR C C 13 175.54 . . 1 . . . . . . . . 4455 1 846 . 1 1 75 75 TYR CA C 13 56.35 . . 1 . . . . . . . . 4455 1 847 . 1 1 75 75 TYR CB C 13 42.34 . . 1 . . . . . . . . 4455 1 848 . 1 1 75 75 TYR N N 15 124.14 . . 1 . . . . . . . . 4455 1 849 . 1 1 76 76 GLU H H 1 9.15 . . 1 . . . . . . . . 4455 1 850 . 1 1 76 76 GLU HA H 1 5.45 . . 1 . . . . . . . . 4455 1 851 . 1 1 76 76 GLU HB2 H 1 1.84 . . 2 . . . . . . . . 4455 1 852 . 1 1 76 76 GLU HG2 H 1 2.06 . . 2 . . . . . . . . 4455 1 853 . 1 1 76 76 GLU HG3 H 1 1.96 . . 2 . . . . . . . . 4455 1 854 . 1 1 76 76 GLU C C 13 173.11 . . 1 . . . . . . . . 4455 1 855 . 1 1 76 76 GLU CA C 13 54.54 . . 1 . . . . . . . . 4455 1 856 . 1 1 76 76 GLU CB C 13 34.77 . . 1 . . . . . . . . 4455 1 857 . 1 1 76 76 GLU CG C 13 36.59 . . 1 . . . . . . . . 4455 1 858 . 1 1 76 76 GLU N N 15 120.32 . . 1 . . . . . . . . 4455 1 859 . 1 1 77 77 MET H H 1 8.58 . . 1 . . . . . . . . 4455 1 860 . 1 1 77 77 MET HA H 1 4.44 . . 1 . . . . . . . . 4455 1 861 . 1 1 77 77 MET HB2 H 1 1.33 . . 2 . . . . . . . . 4455 1 862 . 1 1 77 77 MET HB3 H 1 1.24 . . 2 . . . . . . . . 4455 1 863 . 1 1 77 77 MET HG2 H 1 -0.36 . . 2 . . . . . . . . 4455 1 864 . 1 1 77 77 MET HE1 H 1 1.87 . . 1 . . . . . . . . 4455 1 865 . 1 1 77 77 MET HE2 H 1 1.87 . . 1 . . . . . . . . 4455 1 866 . 1 1 77 77 MET HE3 H 1 1.87 . . 1 . . . . . . . . 4455 1 867 . 1 1 77 77 MET C C 13 174.74 . . 1 . . . . . . . . 4455 1 868 . 1 1 77 77 MET CA C 13 53.87 . . 1 . . . . . . . . 4455 1 869 . 1 1 77 77 MET CB C 13 32.87 . . 1 . . . . . . . . 4455 1 870 . 1 1 77 77 MET CG C 13 33.08 . . 1 . . . . . . . . 4455 1 871 . 1 1 77 77 MET CE C 13 18.71 . . 1 . . . . . . . . 4455 1 872 . 1 1 77 77 MET N N 15 126.05 . . 1 . . . . . . . . 4455 1 873 . 1 1 78 78 GLU H H 1 8.91 . . 1 . . . . . . . . 4455 1 874 . 1 1 78 78 GLU HA H 1 4.63 . . 1 . . . . . . . . 4455 1 875 . 1 1 78 78 GLU HB2 H 1 1.87 . . 2 . . . . . . . . 4455 1 876 . 1 1 78 78 GLU HB3 H 1 1.79 . . 2 . . . . . . . . 4455 1 877 . 1 1 78 78 GLU HG2 H 1 2.03 . . 2 . . . . . . . . 4455 1 878 . 1 1 78 78 GLU C C 13 175.22 . . 1 . . . . . . . . 4455 1 879 . 1 1 78 78 GLU CA C 13 54.24 . . 1 . . . . . . . . 4455 1 880 . 1 1 78 78 GLU CB C 13 33.69 . . 1 . . . . . . . . 4455 1 881 . 1 1 78 78 GLU CG C 13 36.60 . . 1 . . . . . . . . 4455 1 882 . 1 1 78 78 GLU N N 15 123.61 . . 1 . . . . . . . . 4455 1 883 . 1 1 79 79 SER H H 1 8.56 . . 1 . . . . . . . . 4455 1 884 . 1 1 79 79 SER HA H 1 5.07 . . 1 . . . . . . . . 4455 1 885 . 1 1 79 79 SER HB2 H 1 4.25 . . 2 . . . . . . . . 4455 1 886 . 1 1 79 79 SER HB3 H 1 3.39 . . 2 . . . . . . . . 4455 1 887 . 1 1 79 79 SER C C 13 173.79 . . 1 . . . . . . . . 4455 1 888 . 1 1 79 79 SER CA C 13 55.32 . . 1 . . . . . . . . 4455 1 889 . 1 1 79 79 SER CB C 13 66.51 . . 1 . . . . . . . . 4455 1 890 . 1 1 79 79 SER N N 15 116.96 . . 1 . . . . . . . . 4455 1 891 . 1 1 80 80 PRO HA H 1 4.56 . . 1 . . . . . . . . 4455 1 892 . 1 1 80 80 PRO HB2 H 1 2.37 . . 2 . . . . . . . . 4455 1 893 . 1 1 80 80 PRO HB3 H 1 1.96 . . 2 . . . . . . . . 4455 1 894 . 1 1 80 80 PRO HG2 H 1 2.03 . . 2 . . . . . . . . 4455 1 895 . 1 1 80 80 PRO HG3 H 1 1.96 . . 2 . . . . . . . . 4455 1 896 . 1 1 80 80 PRO HD2 H 1 3.92 . . 2 . . . . . . . . 4455 1 897 . 1 1 80 80 PRO HD3 H 1 3.80 . . 2 . . . . . . . . 4455 1 898 . 1 1 80 80 PRO C C 13 177.03 . . 1 . . . . . . . . 4455 1 899 . 1 1 80 80 PRO CA C 13 63.93 . . 1 . . . . . . . . 4455 1 900 . 1 1 80 80 PRO CB C 13 32.26 . . 1 . . . . . . . . 4455 1 901 . 1 1 80 80 PRO CG C 13 27.16 . . 1 . . . . . . . . 4455 1 902 . 1 1 80 80 PRO CD C 13 51.53 . . 1 . . . . . . . . 4455 1 903 . 1 1 81 81 ASN H H 1 8.32 . . 1 . . . . . . . . 4455 1 904 . 1 1 81 81 ASN HA H 1 4.73 . . 1 . . . . . . . . 4455 1 905 . 1 1 81 81 ASN HB2 H 1 3.12 . . 2 . . . . . . . . 4455 1 906 . 1 1 81 81 ASN HB3 H 1 2.60 . . 2 . . . . . . . . 4455 1 907 . 1 1 81 81 ASN HD21 H 1 7.64 . . 2 . . . . . . . . 4455 1 908 . 1 1 81 81 ASN HD22 H 1 7.13 . . 2 . . . . . . . . 4455 1 909 . 1 1 81 81 ASN C C 13 174.05 . . 1 . . . . . . . . 4455 1 910 . 1 1 81 81 ASN CA C 13 53.92 . . 1 . . . . . . . . 4455 1 911 . 1 1 81 81 ASN CB C 13 40.30 . . 1 . . . . . . . . 4455 1 912 . 1 1 81 81 ASN N N 15 113.68 . . 1 . . . . . . . . 4455 1 913 . 1 1 81 81 ASN ND2 N 15 110.41 . . 1 . . . . . . . . 4455 1 914 . 1 1 82 82 ILE H H 1 7.49 . . 1 . . . . . . . . 4455 1 915 . 1 1 82 82 ILE HA H 1 4.61 . . 1 . . . . . . . . 4455 1 916 . 1 1 82 82 ILE HB H 1 1.97 . . 1 . . . . . . . . 4455 1 917 . 1 1 82 82 ILE HG12 H 1 1.39 . . 2 . . . . . . . . 4455 1 918 . 1 1 82 82 ILE HG13 H 1 1.19 . . 2 . . . . . . . . 4455 1 919 . 1 1 82 82 ILE HG21 H 1 0.92 . . 1 . . . . . . . . 4455 1 920 . 1 1 82 82 ILE HG22 H 1 0.92 . . 1 . . . . . . . . 4455 1 921 . 1 1 82 82 ILE HG23 H 1 0.92 . . 1 . . . . . . . . 4455 1 922 . 1 1 82 82 ILE HD11 H 1 0.86 . . 1 . . . . . . . . 4455 1 923 . 1 1 82 82 ILE HD12 H 1 0.86 . . 1 . . . . . . . . 4455 1 924 . 1 1 82 82 ILE HD13 H 1 0.86 . . 1 . . . . . . . . 4455 1 925 . 1 1 82 82 ILE C C 13 175.66 . . 1 . . . . . . . . 4455 1 926 . 1 1 82 82 ILE CA C 13 59.82 . . 1 . . . . . . . . 4455 1 927 . 1 1 82 82 ILE CB C 13 40.27 . . 1 . . . . . . . . 4455 1 928 . 1 1 82 82 ILE CG1 C 13 26.09 . . 1 . . . . . . . . 4455 1 929 . 1 1 82 82 ILE CG2 C 13 18.00 . . 1 . . . . . . . . 4455 1 930 . 1 1 82 82 ILE CD1 C 13 13.40 . . 1 . . . . . . . . 4455 1 931 . 1 1 82 82 ILE N N 15 115.86 . . 1 . . . . . . . . 4455 1 932 . 1 1 83 83 THR H H 1 8.41 . . 1 . . . . . . . . 4455 1 933 . 1 1 83 83 THR HA H 1 4.16 . . 1 . . . . . . . . 4455 1 934 . 1 1 83 83 THR HB H 1 4.20 . . 1 . . . . . . . . 4455 1 935 . 1 1 83 83 THR HG21 H 1 1.21 . . 1 . . . . . . . . 4455 1 936 . 1 1 83 83 THR HG22 H 1 1.21 . . 1 . . . . . . . . 4455 1 937 . 1 1 83 83 THR HG23 H 1 1.21 . . 1 . . . . . . . . 4455 1 938 . 1 1 83 83 THR C C 13 174.25 . . 1 . . . . . . . . 4455 1 939 . 1 1 83 83 THR CA C 13 63.92 . . 1 . . . . . . . . 4455 1 940 . 1 1 83 83 THR CB C 13 68.92 . . 1 . . . . . . . . 4455 1 941 . 1 1 83 83 THR CG2 C 13 21.70 . . 1 . . . . . . . . 4455 1 942 . 1 1 83 83 THR N N 15 116.12 . . 1 . . . . . . . . 4455 1 943 . 1 1 84 84 ASP H H 1 7.68 . . 1 . . . . . . . . 4455 1 944 . 1 1 84 84 ASP HA H 1 4.81 . . 1 . . . . . . . . 4455 1 945 . 1 1 84 84 ASP HB2 H 1 2.54 . . 2 . . . . . . . . 4455 1 946 . 1 1 84 84 ASP HB3 H 1 2.66 . . 2 . . . . . . . . 4455 1 947 . 1 1 84 84 ASP C C 13 174.94 . . 1 . . . . . . . . 4455 1 948 . 1 1 84 84 ASP CA C 13 53.38 . . 1 . . . . . . . . 4455 1 949 . 1 1 84 84 ASP CB C 13 42.86 . . 1 . . . . . . . . 4455 1 950 . 1 1 84 84 ASP N N 15 119.79 . . 1 . . . . . . . . 4455 1 951 . 1 1 85 85 SER H H 1 8.36 . . 1 . . . . . . . . 4455 1 952 . 1 1 85 85 SER HA H 1 4.55 . . 1 . . . . . . . . 4455 1 953 . 1 1 85 85 SER HB2 H 1 3.88 . . 2 . . . . . . . . 4455 1 954 . 1 1 85 85 SER HB3 H 1 3.82 . . 2 . . . . . . . . 4455 1 955 . 1 1 85 85 SER C C 13 174.03 . . 1 . . . . . . . . 4455 1 956 . 1 1 85 85 SER CA C 13 57.97 . . 1 . . . . . . . . 4455 1 957 . 1 1 85 85 SER CB C 13 63.83 . . 1 . . . . . . . . 4455 1 958 . 1 1 85 85 SER N N 15 116.57 . . 1 . . . . . . . . 4455 1 959 . 1 1 86 86 MET H H 1 8.47 . . 1 . . . . . . . . 4455 1 960 . 1 1 86 86 MET HA H 1 4.70 . . 1 . . . . . . . . 4455 1 961 . 1 1 86 86 MET HB2 H 1 2.04 . . 2 . . . . . . . . 4455 1 962 . 1 1 86 86 MET HB3 H 1 1.95 . . 2 . . . . . . . . 4455 1 963 . 1 1 86 86 MET HG2 H 1 2.53 . . 2 . . . . . . . . 4455 1 964 . 1 1 86 86 MET HG3 H 1 2.48 . . 2 . . . . . . . . 4455 1 965 . 1 1 86 86 MET HE1 H 1 2.18 . . 1 . . . . . . . . 4455 1 966 . 1 1 86 86 MET HE2 H 1 2.18 . . 1 . . . . . . . . 4455 1 967 . 1 1 86 86 MET HE3 H 1 2.18 . . 1 . . . . . . . . 4455 1 968 . 1 1 86 86 MET C C 13 174.02 . . 1 . . . . . . . . 4455 1 969 . 1 1 86 86 MET CA C 13 54.62 . . 1 . . . . . . . . 4455 1 970 . 1 1 86 86 MET CB C 13 35.21 . . 1 . . . . . . . . 4455 1 971 . 1 1 86 86 MET CG C 13 32.50 . . 1 . . . . . . . . 4455 1 972 . 1 1 86 86 MET CE C 13 17.46 . . 1 . . . . . . . . 4455 1 973 . 1 1 86 86 MET N N 15 121.27 . . 1 . . . . . . . . 4455 1 974 . 1 1 87 87 LYS H H 1 8.09 . . 1 . . . . . . . . 4455 1 975 . 1 1 87 87 LYS HA H 1 5.33 . . 1 . . . . . . . . 4455 1 976 . 1 1 87 87 LYS HB2 H 1 1.73 . . 2 . . . . . . . . 4455 1 977 . 1 1 87 87 LYS HB3 H 1 1.70 . . 2 . . . . . . . . 4455 1 978 . 1 1 87 87 LYS HG2 H 1 1.53 . . 2 . . . . . . . . 4455 1 979 . 1 1 87 87 LYS HD2 H 1 1.34 . . 2 . . . . . . . . 4455 1 980 . 1 1 87 87 LYS HD3 H 1 1.23 . . 2 . . . . . . . . 4455 1 981 . 1 1 87 87 LYS HE2 H 1 2.79 . . 2 . . . . . . . . 4455 1 982 . 1 1 87 87 LYS C C 13 175.72 . . 1 . . . . . . . . 4455 1 983 . 1 1 87 87 LYS CA C 13 55.21 . . 1 . . . . . . . . 4455 1 984 . 1 1 87 87 LYS CB C 13 35.60 . . 1 . . . . . . . . 4455 1 985 . 1 1 87 87 LYS CG C 13 29.33 . . 1 . . . . . . . . 4455 1 986 . 1 1 87 87 LYS CD C 13 25.80 . . 1 . . . . . . . . 4455 1 987 . 1 1 87 87 LYS CE C 13 41.85 . . 1 . . . . . . . . 4455 1 988 . 1 1 87 87 LYS N N 15 121.37 . . 1 . . . . . . . . 4455 1 989 . 1 1 88 88 PHE H H 1 9.36 . . 1 . . . . . . . . 4455 1 990 . 1 1 88 88 PHE HA H 1 5.16 . . 1 . . . . . . . . 4455 1 991 . 1 1 88 88 PHE HB2 H 1 2.35 . . 2 . . . . . . . . 4455 1 992 . 1 1 88 88 PHE HB3 H 1 2.27 . . 2 . . . . . . . . 4455 1 993 . 1 1 88 88 PHE HD1 H 1 7.07 . . 3 . . . . . . . . 4455 1 994 . 1 1 88 88 PHE HE1 H 1 7.39 . . 3 . . . . . . . . 4455 1 995 . 1 1 88 88 PHE C C 13 173.98 . . 1 . . . . . . . . 4455 1 996 . 1 1 88 88 PHE CA C 13 55.87 . . 1 . . . . . . . . 4455 1 997 . 1 1 88 88 PHE CB C 13 42.85 . . 1 . . . . . . . . 4455 1 998 . 1 1 88 88 PHE N N 15 121.36 . . 1 . . . . . . . . 4455 1 999 . 1 1 89 89 PHE H H 1 9.23 . . 1 . . . . . . . . 4455 1 1000 . 1 1 89 89 PHE HA H 1 4.85 . . 1 . . . . . . . . 4455 1 1001 . 1 1 89 89 PHE HB2 H 1 3.01 . . 2 . . . . . . . . 4455 1 1002 . 1 1 89 89 PHE HB3 H 1 2.84 . . 2 . . . . . . . . 4455 1 1003 . 1 1 89 89 PHE HD1 H 1 6.65 . . 3 . . . . . . . . 4455 1 1004 . 1 1 89 89 PHE HE1 H 1 6.95 . . 3 . . . . . . . . 4455 1 1005 . 1 1 89 89 PHE HZ H 1 7.12 . . 1 . . . . . . . . 4455 1 1006 . 1 1 89 89 PHE C C 13 172.86 . . 1 . . . . . . . . 4455 1 1007 . 1 1 89 89 PHE CA C 13 57.73 . . 1 . . . . . . . . 4455 1 1008 . 1 1 89 89 PHE CB C 13 41.00 . . 1 . . . . . . . . 4455 1 1009 . 1 1 89 89 PHE N N 15 124.39 . . 1 . . . . . . . . 4455 1 1010 . 1 1 90 90 LEU H H 1 8.13 . . 1 . . . . . . . . 4455 1 1011 . 1 1 90 90 LEU HA H 1 5.03 . . 1 . . . . . . . . 4455 1 1012 . 1 1 90 90 LEU HB2 H 1 2.23 . . 2 . . . . . . . . 4455 1 1013 . 1 1 90 90 LEU HB3 H 1 1.25 . . 2 . . . . . . . . 4455 1 1014 . 1 1 90 90 LEU HG H 1 1.27 . . 1 . . . . . . . . 4455 1 1015 . 1 1 90 90 LEU HD11 H 1 0.75 . . 2 . . . . . . . . 4455 1 1016 . 1 1 90 90 LEU HD12 H 1 0.75 . . 2 . . . . . . . . 4455 1 1017 . 1 1 90 90 LEU HD13 H 1 0.75 . . 2 . . . . . . . . 4455 1 1018 . 1 1 90 90 LEU HD21 H 1 0.71 . . 2 . . . . . . . . 4455 1 1019 . 1 1 90 90 LEU HD22 H 1 0.71 . . 2 . . . . . . . . 4455 1 1020 . 1 1 90 90 LEU HD23 H 1 0.71 . . 2 . . . . . . . . 4455 1 1021 . 1 1 90 90 LEU C C 13 173.76 . . 1 . . . . . . . . 4455 1 1022 . 1 1 90 90 LEU CA C 13 52.90 . . 1 . . . . . . . . 4455 1 1023 . 1 1 90 90 LEU CB C 13 44.62 . . 1 . . . . . . . . 4455 1 1024 . 1 1 90 90 LEU CG C 13 28.08 . . 1 . . . . . . . . 4455 1 1025 . 1 1 90 90 LEU CD1 C 13 24.65 . . 1 . . . . . . . . 4455 1 1026 . 1 1 90 90 LEU CD2 C 13 25.55 . . 1 . . . . . . . . 4455 1 1027 . 1 1 90 90 LEU N N 15 128.23 . . 1 . . . . . . . . 4455 1 1028 . 1 1 91 91 TYR H H 1 8.78 . . 1 . . . . . . . . 4455 1 1029 . 1 1 91 91 TYR HA H 1 4.74 . . 1 . . . . . . . . 4455 1 1030 . 1 1 91 91 TYR HB2 H 1 2.69 . . 2 . . . . . . . . 4455 1 1031 . 1 1 91 91 TYR HB3 H 1 3.08 . . 2 . . . . . . . . 4455 1 1032 . 1 1 91 91 TYR HD1 H 1 6.86 . . 3 . . . . . . . . 4455 1 1033 . 1 1 91 91 TYR HE1 H 1 6.63 . . 3 . . . . . . . . 4455 1 1034 . 1 1 91 91 TYR C C 13 175.45 . . 1 . . . . . . . . 4455 1 1035 . 1 1 91 91 TYR CA C 13 57.10 . . 1 . . . . . . . . 4455 1 1036 . 1 1 91 91 TYR CB C 13 40.35 . . 1 . . . . . . . . 4455 1 1037 . 1 1 91 91 TYR N N 15 124.29 . . 1 . . . . . . . . 4455 1 1038 . 1 1 92 92 VAL H H 1 9.46 . . 1 . . . . . . . . 4455 1 1039 . 1 1 92 92 VAL HA H 1 4.17 . . 1 . . . . . . . . 4455 1 1040 . 1 1 92 92 VAL HB H 1 1.93 . . 1 . . . . . . . . 4455 1 1041 . 1 1 92 92 VAL HG11 H 1 0.45 . . 2 . . . . . . . . 4455 1 1042 . 1 1 92 92 VAL HG12 H 1 0.45 . . 2 . . . . . . . . 4455 1 1043 . 1 1 92 92 VAL HG13 H 1 0.45 . . 2 . . . . . . . . 4455 1 1044 . 1 1 92 92 VAL HG21 H 1 0.73 . . 2 . . . . . . . . 4455 1 1045 . 1 1 92 92 VAL HG22 H 1 0.73 . . 2 . . . . . . . . 4455 1 1046 . 1 1 92 92 VAL HG23 H 1 0.73 . . 2 . . . . . . . . 4455 1 1047 . 1 1 92 92 VAL C C 13 175.50 . . 1 . . . . . . . . 4455 1 1048 . 1 1 92 92 VAL CA C 13 61.48 . . 1 . . . . . . . . 4455 1 1049 . 1 1 92 92 VAL CB C 13 32.92 . . 1 . . . . . . . . 4455 1 1050 . 1 1 92 92 VAL CG1 C 13 20.90 . . 1 . . . . . . . . 4455 1 1051 . 1 1 92 92 VAL CG2 C 13 20.90 . . 1 . . . . . . . . 4455 1 1052 . 1 1 92 92 VAL N N 15 122.10 . . 1 . . . . . . . . 4455 1 1053 . 1 1 93 93 GLY H H 1 8.59 . . 1 . . . . . . . . 4455 1 1054 . 1 1 93 93 GLY HA2 H 1 4.61 . . 1 . . . . . . . . 4455 1 1055 . 1 1 93 93 GLY HA3 H 1 3.94 . . 1 . . . . . . . . 4455 1 1056 . 1 1 93 93 GLY C C 13 173.16 . . 1 . . . . . . . . 4455 1 1057 . 1 1 93 93 GLY CA C 13 44.03 . . 1 . . . . . . . . 4455 1 1058 . 1 1 93 93 GLY N N 15 114.61 . . 1 . . . . . . . . 4455 1 1059 . 1 1 94 94 GLU H H 1 8.62 . . 1 . . . . . . . . 4455 1 1060 . 1 1 94 94 GLU HA H 1 4.31 . . 1 . . . . . . . . 4455 1 1061 . 1 1 94 94 GLU HB2 H 1 1.97 . . 2 . . . . . . . . 4455 1 1062 . 1 1 94 94 GLU HB3 H 1 2.17 . . 2 . . . . . . . . 4455 1 1063 . 1 1 94 94 GLU HG2 H 1 2.38 . . 2 . . . . . . . . 4455 1 1064 . 1 1 94 94 GLU HG3 H 1 2.29 . . 2 . . . . . . . . 4455 1 1065 . 1 1 94 94 GLU C C 13 176.03 . . 1 . . . . . . . . 4455 1 1066 . 1 1 94 94 GLU CA C 13 57.01 . . 1 . . . . . . . . 4455 1 1067 . 1 1 94 94 GLU CB C 13 30.98 . . 1 . . . . . . . . 4455 1 1068 . 1 1 94 94 GLU CG C 13 36.63 . . 1 . . . . . . . . 4455 1 1069 . 1 1 94 94 GLU N N 15 118.53 . . 1 . . . . . . . . 4455 1 1070 . 1 1 95 95 SER H H 1 7.90 . . 1 . . . . . . . . 4455 1 1071 . 1 1 95 95 SER HA H 1 4.20 . . 1 . . . . . . . . 4455 1 1072 . 1 1 95 95 SER HB2 H 1 3.89 . . 2 . . . . . . . . 4455 1 1073 . 1 1 95 95 SER CA C 13 59.98 . . 1 . . . . . . . . 4455 1 1074 . 1 1 95 95 SER CB C 13 65.02 . . 1 . . . . . . . . 4455 1 1075 . 1 1 95 95 SER N N 15 118.84 . . 1 . . . . . . . . 4455 1 stop_ save_