data_19718 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19718 _Entry.Title ; Yah1 reduced ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-01-07 _Entry.Accession_date 2014-01-07 _Entry.Last_release_date 2014-11-17 _Entry.Original_release_date 2014-11-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Angelo Gallo . . . 19718 2 Lucia Banci . . . 19718 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19718 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '2FE2S cluster' . 19718 Ferredoxins . 19718 'Iron Sulfur Assembly' . 19718 NMR . 19718 'Paramagnetic Protein' . 19718 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19718 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 347 19718 '15N chemical shifts' 83 19718 '1H chemical shifts' 362 19718 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-11-17 2014-01-07 original author . 19718 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19717 'Yah1 oxidized' 19718 PDB 2mje 'BMRB Entry Tracking System' 19718 stop_ save_ ############### # Citations # ############### save_entry_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode entry_citation_1 _Citation.Entry_ID 19718 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25358379 _Citation.Full_citation . _Citation.Title 'Functional reconstitution of mitochondrial Fe/S cluster synthesis on Isu1 reveals the involvement of ferredoxin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 5 _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 5013 _Citation.Page_last 5013 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Holger Webert . . . 19718 1 2 Sven Freibert . A. . 19718 1 3 Angelo Gallo . . . 19718 1 4 Torsten Heidenreich . . . 19718 1 5 Uwe Linne . . . 19718 1 6 Stefan Amlacher . . . 19718 1 7 Ed Hurt . . . 19718 1 8 Ulrich Muhlenhoff . . . 19718 1 9 Lucia Banci . . . 19718 1 10 Roland Lill . . . 19718 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19718 _Assembly.ID 1 _Assembly.Name 'Yah1 reduced' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'CYF/CY2/CY3/CY4 2FE2S Modified Cys that are carrying the iron sulfur cluster' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Yah1 reduced' 1 $entity A . yes native no no . . . 19718 1 2 'FE2/S2 (INORGANIC) CLUSTER' 2 $entity_FES B . no native no no . . . 19718 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19718 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GEELKITFILKDGSQKTYEV CEGETILDIAQGHNLDMEGA CGGSCACSTCHVIVDPDYYD ALPEPEDDENDMLDLAYGLT ETSRLGCQIKMSKDIDGIRV ALPQMTRNVNNNDFS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 115 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'other bound and free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12970.414 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 19717 . entity . . . . . 100.00 115 100.00 100.00 6.41e-78 . . . . 19718 1 2 no PDB 2MJD . "Oxidized Yeast Adrenodoxin Homolog 1" . . . . . 100.00 115 100.00 100.00 6.41e-78 . . . . 19718 1 3 no PDB 2MJE . "Reduced Yeast Adrenodoxin Homolog 1" . . . . . 100.00 115 100.00 100.00 6.41e-78 . . . . 19718 1 4 no DBJ GAA26726 . "K7_Yah1p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 100.00 172 100.00 100.00 9.21e-79 . . . . 19718 1 5 no EMBL CAA91592 . "putative protein [Saccharomyces cerevisiae]" . . . . . 100.00 172 100.00 100.00 9.31e-79 . . . . 19718 1 6 no EMBL CAA97975 . "unnamed protein product [Saccharomyces cerevisiae]" . . . . . 100.00 172 100.00 100.00 9.31e-79 . . . . 19718 1 7 no EMBL CAY86707 . "Yah1p [Saccharomyces cerevisiae EC1118]" . . . . . 100.00 172 100.00 100.00 9.31e-79 . . . . 19718 1 8 no GB AHY77932 . "Yah1p [Saccharomyces cerevisiae YJM993]" . . . . . 100.00 172 100.00 100.00 9.31e-79 . . . . 19718 1 9 no GB AJP41900 . "Yah1p [Saccharomyces cerevisiae YJM1078]" . . . . . 100.00 172 100.00 100.00 9.31e-79 . . . . 19718 1 10 no GB AJU23344 . "Yah1p [Saccharomyces cerevisiae YJM1526]" . . . . . 100.00 172 100.00 100.00 9.31e-79 . . . . 19718 1 11 no GB AJU24032 . "Yah1p [Saccharomyces cerevisiae YJM1549]" . . . . . 100.00 172 100.00 100.00 9.21e-79 . . . . 19718 1 12 no GB AJU24707 . "Yah1p [Saccharomyces cerevisiae YJM1574]" . . . . . 100.00 172 100.00 100.00 9.31e-79 . . . . 19718 1 13 no REF NP_015071 . "adrenodoxin [Saccharomyces cerevisiae S288c]" . . . . . 100.00 172 100.00 100.00 9.31e-79 . . . . 19718 1 14 no SP Q12184 . "RecName: Full=Adrenodoxin homolog, mitochondrial; AltName: Full=Mitochondrial ferredoxin; Flags: Precursor" . . . . . 100.00 172 100.00 100.00 9.31e-79 . . . . 19718 1 15 no TPG DAA11185 . "TPA: adrenodoxin [Saccharomyces cerevisiae S288c]" . . . . . 100.00 172 100.00 100.00 9.31e-79 . . . . 19718 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 19718 1 2 . GLU . 19718 1 3 . GLU . 19718 1 4 . LEU . 19718 1 5 . LYS . 19718 1 6 . ILE . 19718 1 7 . THR . 19718 1 8 . PHE . 19718 1 9 . ILE . 19718 1 10 . LEU . 19718 1 11 . LYS . 19718 1 12 . ASP . 19718 1 13 . GLY . 19718 1 14 . SER . 19718 1 15 . GLN . 19718 1 16 . LYS . 19718 1 17 . THR . 19718 1 18 . TYR . 19718 1 19 . GLU . 19718 1 20 . VAL . 19718 1 21 . CYS . 19718 1 22 . GLU . 19718 1 23 . GLY . 19718 1 24 . GLU . 19718 1 25 . THR . 19718 1 26 . ILE . 19718 1 27 . LEU . 19718 1 28 . ASP . 19718 1 29 . ILE . 19718 1 30 . ALA . 19718 1 31 . GLN . 19718 1 32 . GLY . 19718 1 33 . HIS . 19718 1 34 . ASN . 19718 1 35 . LEU . 19718 1 36 . ASP . 19718 1 37 . MET . 19718 1 38 . GLU . 19718 1 39 . GLY . 19718 1 40 . ALA . 19718 1 41 . CYS . 19718 1 42 . GLY . 19718 1 43 . GLY . 19718 1 44 . SER . 19718 1 45 . CYS . 19718 1 46 . ALA . 19718 1 47 . CYS . 19718 1 48 . SER . 19718 1 49 . THR . 19718 1 50 . CYS . 19718 1 51 . HIS . 19718 1 52 . VAL . 19718 1 53 . ILE . 19718 1 54 . VAL . 19718 1 55 . ASP . 19718 1 56 . PRO . 19718 1 57 . ASP . 19718 1 58 . TYR . 19718 1 59 . TYR . 19718 1 60 . ASP . 19718 1 61 . ALA . 19718 1 62 . LEU . 19718 1 63 . PRO . 19718 1 64 . GLU . 19718 1 65 . PRO . 19718 1 66 . GLU . 19718 1 67 . ASP . 19718 1 68 . ASP . 19718 1 69 . GLU . 19718 1 70 . ASN . 19718 1 71 . ASP . 19718 1 72 . MET . 19718 1 73 . LEU . 19718 1 74 . ASP . 19718 1 75 . LEU . 19718 1 76 . ALA . 19718 1 77 . TYR . 19718 1 78 . GLY . 19718 1 79 . LEU . 19718 1 80 . THR . 19718 1 81 . GLU . 19718 1 82 . THR . 19718 1 83 . SER . 19718 1 84 . ARG . 19718 1 85 . LEU . 19718 1 86 . GLY . 19718 1 87 . CYS . 19718 1 88 . GLN . 19718 1 89 . ILE . 19718 1 90 . LYS . 19718 1 91 . MET . 19718 1 92 . SER . 19718 1 93 . LYS . 19718 1 94 . ASP . 19718 1 95 . ILE . 19718 1 96 . ASP . 19718 1 97 . GLY . 19718 1 98 . ILE . 19718 1 99 . ARG . 19718 1 100 . VAL . 19718 1 101 . ALA . 19718 1 102 . LEU . 19718 1 103 . PRO . 19718 1 104 . GLN . 19718 1 105 . MET . 19718 1 106 . THR . 19718 1 107 . ARG . 19718 1 108 . ASN . 19718 1 109 . VAL . 19718 1 110 . ASN . 19718 1 111 . ASN . 19718 1 112 . ASN . 19718 1 113 . ASP . 19718 1 114 . PHE . 19718 1 115 . SER . 19718 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 19718 1 . GLU 2 2 19718 1 . GLU 3 3 19718 1 . LEU 4 4 19718 1 . LYS 5 5 19718 1 . ILE 6 6 19718 1 . THR 7 7 19718 1 . PHE 8 8 19718 1 . ILE 9 9 19718 1 . LEU 10 10 19718 1 . LYS 11 11 19718 1 . ASP 12 12 19718 1 . GLY 13 13 19718 1 . SER 14 14 19718 1 . GLN 15 15 19718 1 . LYS 16 16 19718 1 . THR 17 17 19718 1 . TYR 18 18 19718 1 . GLU 19 19 19718 1 . VAL 20 20 19718 1 . CYS 21 21 19718 1 . GLU 22 22 19718 1 . GLY 23 23 19718 1 . GLU 24 24 19718 1 . THR 25 25 19718 1 . ILE 26 26 19718 1 . LEU 27 27 19718 1 . ASP 28 28 19718 1 . ILE 29 29 19718 1 . ALA 30 30 19718 1 . GLN 31 31 19718 1 . GLY 32 32 19718 1 . HIS 33 33 19718 1 . ASN 34 34 19718 1 . LEU 35 35 19718 1 . ASP 36 36 19718 1 . MET 37 37 19718 1 . GLU 38 38 19718 1 . GLY 39 39 19718 1 . ALA 40 40 19718 1 . CYS 41 41 19718 1 . GLY 42 42 19718 1 . GLY 43 43 19718 1 . SER 44 44 19718 1 . CYS 45 45 19718 1 . ALA 46 46 19718 1 . CYS 47 47 19718 1 . SER 48 48 19718 1 . THR 49 49 19718 1 . CYS 50 50 19718 1 . HIS 51 51 19718 1 . VAL 52 52 19718 1 . ILE 53 53 19718 1 . VAL 54 54 19718 1 . ASP 55 55 19718 1 . PRO 56 56 19718 1 . ASP 57 57 19718 1 . TYR 58 58 19718 1 . TYR 59 59 19718 1 . ASP 60 60 19718 1 . ALA 61 61 19718 1 . LEU 62 62 19718 1 . PRO 63 63 19718 1 . GLU 64 64 19718 1 . PRO 65 65 19718 1 . GLU 66 66 19718 1 . ASP 67 67 19718 1 . ASP 68 68 19718 1 . GLU 69 69 19718 1 . ASN 70 70 19718 1 . ASP 71 71 19718 1 . MET 72 72 19718 1 . LEU 73 73 19718 1 . ASP 74 74 19718 1 . LEU 75 75 19718 1 . ALA 76 76 19718 1 . TYR 77 77 19718 1 . GLY 78 78 19718 1 . LEU 79 79 19718 1 . THR 80 80 19718 1 . GLU 81 81 19718 1 . THR 82 82 19718 1 . SER 83 83 19718 1 . ARG 84 84 19718 1 . LEU 85 85 19718 1 . GLY 86 86 19718 1 . CYS 87 87 19718 1 . GLN 88 88 19718 1 . ILE 89 89 19718 1 . LYS 90 90 19718 1 . MET 91 91 19718 1 . SER 92 92 19718 1 . LYS 93 93 19718 1 . ASP 94 94 19718 1 . ILE 95 95 19718 1 . ASP 96 96 19718 1 . GLY 97 97 19718 1 . ILE 98 98 19718 1 . ARG 99 99 19718 1 . VAL 100 100 19718 1 . ALA 101 101 19718 1 . LEU 102 102 19718 1 . PRO 103 103 19718 1 . GLN 104 104 19718 1 . MET 105 105 19718 1 . THR 106 106 19718 1 . ARG 107 107 19718 1 . ASN 108 108 19718 1 . VAL 109 109 19718 1 . ASN 110 110 19718 1 . ASN 111 111 19718 1 . ASN 112 112 19718 1 . ASP 113 113 19718 1 . PHE 114 114 19718 1 . SER 115 115 19718 1 stop_ save_ save_entity_FES _Entity.Sf_category entity _Entity.Sf_framecode entity_FES _Entity.Entry_ID 19718 _Entity.ID 2 _Entity.BMRB_code FES _Entity.Name 'FE2/S2 (INORGANIC) CLUSTER' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 FES _Entity.Nonpolymer_comp_label $chem_comp_FES _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 175.820 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'FE2/S2 (INORGANIC) CLUSTER' BMRB 19718 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FE2/S2 (INORGANIC) CLUSTER' BMRB 19718 2 FES 'Three letter code' 19718 2 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 1 FES $chem_comp_FES 19718 2 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 19718 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 19718 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 19718 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pETDuet-1 . . . . . . 19718 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FES _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FES _Chem_comp.Entry_ID 19718 _Chem_comp.ID FES _Chem_comp.Provenance PDB _Chem_comp.Name 'FE2/S2 (INORGANIC) CLUSTER' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FES _Chem_comp.PDB_code FES _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FES _Chem_comp.Number_atoms_all 4 _Chem_comp.Number_atoms_nh 4 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/2Fe.2S _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'Fe2 S2' _Chem_comp.Formula_weight 175.820 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CZP _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Fe]1S[Fe]S1 SMILES ACDLabs 10.04 19718 FES InChI=1S/2Fe.2S InChI InChI 1.03 19718 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 19718 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 19718 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 19718 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 19718 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19718 FES stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 1,3-dithia-2$l^{2},4$l^{2}-diferracyclobutane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19718 FES di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 19718 FES stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID FE1 FE1 FE1 FE1 . FE . . N 0 . . . 0 no no . . . . 16.237 . 5.409 . 27.398 . 0.000 -0.213 -1.531 1 . 19718 FES FE2 FE2 FE2 FE2 . FE . . N 0 . . . 0 no no . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 19718 FES S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 19718 FES S2 S2 S2 S2 . S . . N 0 . . . 1 no no . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 19718 FES stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE1 S1 no N 1 . 19718 FES 2 . SING FE1 S2 no N 2 . 19718 FES 3 . SING FE2 S1 no N 3 . 19718 FES 4 . SING FE2 S2 no N 4 . 19718 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19718 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity '[U-100% 15N]' . . 1 $entity . . 0.8 . . mM . . . . 19718 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19718 1 3 'sodium dithionite' 'natural abundance' . . . . . . 1 . . mM . . . . 19718 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19718 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19718 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19718 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity '[U-13C; U-15N]' . . 1 $entity . . 0.8 . . mM . . . . 19718 2 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19718 2 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19718 2 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19718 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19718 _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' 50 . mM 19718 1 pH 7.0 . pH 19718 1 pressure 1 . atm 19718 1 temperature 298 . K 19718 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19718 _Software.ID 1 _Software.Name TOPSPIN _Software.Version Topspin-2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19718 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19718 1 processing 19718 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19718 _Software.ID 2 _Software.Name CARA _Software.Version 'CARA 2' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 19718 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19718 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19718 _Software.ID 3 _Software.Name CYANA _Software.Version CYANA-2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19718 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19718 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19718 _Software.ID 4 _Software.Name AMBER _Software.Version 'AMBER 11' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 19718 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19718 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19718 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19718 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 19718 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19718 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 900 . . . 19718 1 2 spectrometer_2 Bruker Avance . 500 . . . 19718 1 3 spectrometer_3 Bruker Avance . 700 . . . 19718 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 19718 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19718 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19718 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19718 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19718 1 5 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19718 1 6 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19718 1 7 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19718 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19718 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19718 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19718 1 11 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19718 1 12 '3D HCACO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19718 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19718 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19718 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19718 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19718 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19718 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 7 '3D HNCACB' 2 $sample_2 . 19718 1 9 '3D HCCH-TOCSY' 2 $sample_2 . 19718 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 GLU HA H 1 4.24 0.02 . 1 . . . A 2 GLU HA . 19718 1 2 . 1 1 2 2 GLU C C 13 176.1 0.3 . 1 . . . A 2 GLU C . 19718 1 3 . 1 1 2 2 GLU CA C 13 56.1 0.3 . 1 . . . A 2 GLU CA . 19718 1 4 . 1 1 2 2 GLU CB C 13 29.7 0.3 . 1 . . . A 2 GLU CB . 19718 1 5 . 1 1 2 2 GLU CG C 13 36.2 0.3 . 1 . . . A 2 GLU CG . 19718 1 6 . 1 1 3 3 GLU H H 1 8.51 0.02 . 1 . . . A 3 GLU H . 19718 1 7 . 1 1 3 3 GLU HA H 1 4.38 0.02 . 1 . . . A 3 GLU HA . 19718 1 8 . 1 1 3 3 GLU C C 13 175.7 0.3 . 1 . . . A 3 GLU C . 19718 1 9 . 1 1 3 3 GLU CA C 13 57.1 0.3 . 1 . . . A 3 GLU CA . 19718 1 10 . 1 1 3 3 GLU CB C 13 30.1 0.3 . 1 . . . A 3 GLU CB . 19718 1 11 . 1 1 3 3 GLU N N 15 121.2 0.3 . 1 . . . A 3 GLU N . 19718 1 12 . 1 1 4 4 LEU H H 1 8.46 0.02 . 1 . . . A 4 LEU H . 19718 1 13 . 1 1 4 4 LEU HA H 1 4.55 0.02 . 1 . . . A 4 LEU HA . 19718 1 14 . 1 1 4 4 LEU HB2 H 1 1.34 0.02 . 2 . . . A 4 LEU HB2 . 19718 1 15 . 1 1 4 4 LEU HB3 H 1 1.04 0.02 . 2 . . . A 4 LEU HB3 . 19718 1 16 . 1 1 4 4 LEU HG H 1 1.59 0.02 . 1 . . . A 4 LEU HG . 19718 1 17 . 1 1 4 4 LEU C C 13 175.6 0.3 . 1 . . . A 4 LEU C . 19718 1 18 . 1 1 4 4 LEU CA C 13 53.1 0.3 . 1 . . . A 4 LEU CA . 19718 1 19 . 1 1 4 4 LEU CB C 13 44.4 0.3 . 1 . . . A 4 LEU CB . 19718 1 20 . 1 1 4 4 LEU CG C 13 26.5 0.3 . 1 . . . A 4 LEU CG . 19718 1 21 . 1 1 4 4 LEU CD1 C 13 26.0 0.3 . 1 . . . A 4 LEU CD1 . 19718 1 22 . 1 1 4 4 LEU CD2 C 13 23.3 0.3 . 1 . . . A 4 LEU CD2 . 19718 1 23 . 1 1 4 4 LEU N N 15 122.4 0.3 . 1 . . . A 4 LEU N . 19718 1 24 . 1 1 5 5 LYS H H 1 8.57 0.02 . 1 . . . A 5 LYS H . 19718 1 25 . 1 1 5 5 LYS HA H 1 5.42 0.02 . 1 . . . A 5 LYS HA . 19718 1 26 . 1 1 5 5 LYS HG2 H 1 1.25 0.02 . 2 . . . A 5 LYS HG2 . 19718 1 27 . 1 1 5 5 LYS HG3 H 1 1.40 0.02 . 2 . . . A 5 LYS HG3 . 19718 1 28 . 1 1 5 5 LYS C C 13 175.1 0.3 . 1 . . . A 5 LYS C . 19718 1 29 . 1 1 5 5 LYS CA C 13 55.0 0.3 . 1 . . . A 5 LYS CA . 19718 1 30 . 1 1 5 5 LYS CB C 13 35.7 0.3 . 1 . . . A 5 LYS CB . 19718 1 31 . 1 1 5 5 LYS CG C 13 25.4 0.3 . 1 . . . A 5 LYS CG . 19718 1 32 . 1 1 5 5 LYS CD C 13 29.1 0.3 . 1 . . . A 5 LYS CD . 19718 1 33 . 1 1 5 5 LYS CE C 13 41.8 0.3 . 1 . . . A 5 LYS CE . 19718 1 34 . 1 1 5 5 LYS N N 15 119.3 0.3 . 1 . . . A 5 LYS N . 19718 1 35 . 1 1 6 6 ILE H H 1 8.16 0.02 . 1 . . . A 6 ILE H . 19718 1 36 . 1 1 6 6 ILE HA H 1 4.11 0.02 . 1 . . . A 6 ILE HA . 19718 1 37 . 1 1 6 6 ILE HB H 1 1.56 0.02 . 1 . . . A 6 ILE HB . 19718 1 38 . 1 1 6 6 ILE HG12 H 1 1.39 0.02 . 2 . . . A 6 ILE HG12 . 19718 1 39 . 1 1 6 6 ILE HG13 H 1 0.17 0.02 . 2 . . . A 6 ILE HG13 . 19718 1 40 . 1 1 6 6 ILE C C 13 172.5 0.3 . 1 . . . A 6 ILE C . 19718 1 41 . 1 1 6 6 ILE CA C 13 58.2 0.3 . 1 . . . A 6 ILE CA . 19718 1 42 . 1 1 6 6 ILE CB C 13 40.7 0.3 . 1 . . . A 6 ILE CB . 19718 1 43 . 1 1 6 6 ILE CG1 C 13 28.6 0.3 . 1 . . . A 6 ILE CG1 . 19718 1 44 . 1 1 6 6 ILE CG2 C 13 16.7 0.3 . 1 . . . A 6 ILE CG2 . 19718 1 45 . 1 1 6 6 ILE CD1 C 13 15.8 0.3 . 1 . . . A 6 ILE CD1 . 19718 1 46 . 1 1 6 6 ILE N N 15 116.9 0.3 . 1 . . . A 6 ILE N . 19718 1 47 . 1 1 7 7 THR H H 1 8.52 0.02 . 1 . . . A 7 THR H . 19718 1 48 . 1 1 7 7 THR HA H 1 5.22 0.02 . 1 . . . A 7 THR HA . 19718 1 49 . 1 1 7 7 THR HB H 1 3.45 0.02 . 1 . . . A 7 THR HB . 19718 1 50 . 1 1 7 7 THR C C 13 172.6 0.3 . 1 . . . A 7 THR C . 19718 1 51 . 1 1 7 7 THR CA C 13 61.1 0.3 . 1 . . . A 7 THR CA . 19718 1 52 . 1 1 7 7 THR CB C 13 71.4 0.3 . 1 . . . A 7 THR CB . 19718 1 53 . 1 1 7 7 THR CG2 C 13 21.0 0.3 . 1 . . . A 7 THR CG2 . 19718 1 54 . 1 1 7 7 THR N N 15 123.0 0.3 . 1 . . . A 7 THR N . 19718 1 55 . 1 1 8 8 PHE H H 1 9.29 0.02 . 1 . . . A 8 PHE H . 19718 1 56 . 1 1 8 8 PHE HA H 1 5.15 0.02 . 1 . . . A 8 PHE HA . 19718 1 57 . 1 1 8 8 PHE HB2 H 1 2.72 0.02 . 2 . . . A 8 PHE HB2 . 19718 1 58 . 1 1 8 8 PHE HB3 H 1 2.53 0.02 . 2 . . . A 8 PHE HB3 . 19718 1 59 . 1 1 8 8 PHE C C 13 175.0 0.3 . 1 . . . A 8 PHE C . 19718 1 60 . 1 1 8 8 PHE CA C 13 56.3 0.3 . 1 . . . A 8 PHE CA . 19718 1 61 . 1 1 8 8 PHE CB C 13 42.8 0.3 . 1 . . . A 8 PHE CB . 19718 1 62 . 1 1 8 8 PHE N N 15 124.0 0.3 . 1 . . . A 8 PHE N . 19718 1 63 . 1 1 9 9 ILE H H 1 9.17 0.02 . 1 . . . A 9 ILE H . 19718 1 64 . 1 1 9 9 ILE HA H 1 4.58 0.02 . 1 . . . A 9 ILE HA . 19718 1 65 . 1 1 9 9 ILE HB H 1 1.74 0.02 . 1 . . . A 9 ILE HB . 19718 1 66 . 1 1 9 9 ILE HG12 H 1 0.91 0.02 . 2 . . . A 9 ILE HG12 . 19718 1 67 . 1 1 9 9 ILE HG13 H 1 1.28 0.02 . 2 . . . A 9 ILE HG13 . 19718 1 68 . 1 1 9 9 ILE C C 13 176.3 0.3 . 1 . . . A 9 ILE C . 19718 1 69 . 1 1 9 9 ILE CA C 13 60.9 0.3 . 1 . . . A 9 ILE CA . 19718 1 70 . 1 1 9 9 ILE CB C 13 37.2 0.3 . 1 . . . A 9 ILE CB . 19718 1 71 . 1 1 9 9 ILE CG1 C 13 27.5 0.3 . 1 . . . A 9 ILE CG1 . 19718 1 72 . 1 1 9 9 ILE CG2 C 13 17.8 0.3 . 1 . . . A 9 ILE CG2 . 19718 1 73 . 1 1 9 9 ILE CD1 C 13 13.7 0.3 . 1 . . . A 9 ILE CD1 . 19718 1 74 . 1 1 9 9 ILE N N 15 122.7 0.3 . 1 . . . A 9 ILE N . 19718 1 75 . 1 1 10 10 LEU H H 1 9.10 0.02 . 1 . . . A 10 LEU H . 19718 1 76 . 1 1 10 10 LEU HA H 1 4.32 0.02 . 1 . . . A 10 LEU HA . 19718 1 77 . 1 1 10 10 LEU HB2 H 1 1.90 0.02 . 2 . . . A 10 LEU HB2 . 19718 1 78 . 1 1 10 10 LEU HB3 H 1 1.74 0.02 . 2 . . . A 10 LEU HB3 . 19718 1 79 . 1 1 10 10 LEU HG H 1 1.69 0.02 . 1 . . . A 10 LEU HG . 19718 1 80 . 1 1 10 10 LEU C C 13 179.2 0.3 . 1 . . . A 10 LEU C . 19718 1 81 . 1 1 10 10 LEU CA C 13 54.9 0.3 . 1 . . . A 10 LEU CA . 19718 1 82 . 1 1 10 10 LEU CB C 13 40.2 0.3 . 1 . . . A 10 LEU CB . 19718 1 83 . 1 1 10 10 LEU CG C 13 28.5 0.3 . 1 . . . A 10 LEU CG . 19718 1 84 . 1 1 10 10 LEU CD1 C 13 24.8 0.3 . 1 . . . A 10 LEU CD1 . 19718 1 85 . 1 1 10 10 LEU CD2 C 13 23.7 0.3 . 1 . . . A 10 LEU CD2 . 19718 1 86 . 1 1 10 10 LEU N N 15 126.7 0.3 . 1 . . . A 10 LEU N . 19718 1 87 . 1 1 11 11 LYS H H 1 8.52 0.02 . 1 . . . A 11 LYS H . 19718 1 88 . 1 1 11 11 LYS HA H 1 3.96 0.02 . 1 . . . A 11 LYS HA . 19718 1 89 . 1 1 11 11 LYS HB2 H 1 1.86 0.02 . 2 . . . A 11 LYS HB2 . 19718 1 90 . 1 1 11 11 LYS HB3 H 1 1.76 0.02 . 2 . . . A 11 LYS HB3 . 19718 1 91 . 1 1 11 11 LYS HE2 H 1 2.98 0.02 . 2 . . . A 11 LYS HE2 . 19718 1 92 . 1 1 11 11 LYS HE3 H 1 3.08 0.02 . 2 . . . A 11 LYS HE3 . 19718 1 93 . 1 1 11 11 LYS C C 13 176.8 0.3 . 1 . . . A 11 LYS C . 19718 1 94 . 1 1 11 11 LYS CA C 13 60.1 0.3 . 1 . . . A 11 LYS CA . 19718 1 95 . 1 1 11 11 LYS CB C 13 31.6 0.3 . 1 . . . A 11 LYS CB . 19718 1 96 . 1 1 11 11 LYS CG C 13 26.7 0.3 . 1 . . . A 11 LYS CG . 19718 1 97 . 1 1 11 11 LYS CD C 13 29.6 0.3 . 1 . . . A 11 LYS CD . 19718 1 98 . 1 1 11 11 LYS CE C 13 42.4 0.3 . 1 . . . A 11 LYS CE . 19718 1 99 . 1 1 11 11 LYS N N 15 118.9 0.3 . 1 . . . A 11 LYS N . 19718 1 100 . 1 1 12 12 ASP H H 1 7.69 0.02 . 1 . . . A 12 ASP H . 19718 1 101 . 1 1 12 12 ASP HA H 1 4.52 0.02 . 1 . . . A 12 ASP HA . 19718 1 102 . 1 1 12 12 ASP HB2 H 1 2.53 0.02 . 2 . . . A 12 ASP HB2 . 19718 1 103 . 1 1 12 12 ASP HB3 H 1 3.04 0.02 . 2 . . . A 12 ASP HB3 . 19718 1 104 . 1 1 12 12 ASP C C 13 177.2 0.3 . 1 . . . A 12 ASP C . 19718 1 105 . 1 1 12 12 ASP CA C 13 53.1 0.3 . 1 . . . A 12 ASP CA . 19718 1 106 . 1 1 12 12 ASP CB C 13 39.9 0.3 . 1 . . . A 12 ASP CB . 19718 1 107 . 1 1 12 12 ASP N N 15 114.4 0.3 . 1 . . . A 12 ASP N . 19718 1 108 . 1 1 13 13 GLY H H 1 8.10 0.02 . 1 . . . A 13 GLY H . 19718 1 109 . 1 1 13 13 GLY HA2 H 1 4.24 0.02 . 2 . . . A 13 GLY HA2 . 19718 1 110 . 1 1 13 13 GLY HA3 H 1 3.47 0.02 . 2 . . . A 13 GLY HA3 . 19718 1 111 . 1 1 13 13 GLY C C 13 174.3 0.3 . 1 . . . A 13 GLY C . 19718 1 112 . 1 1 13 13 GLY CA C 13 45.1 0.3 . 1 . . . A 13 GLY CA . 19718 1 113 . 1 1 13 13 GLY N N 15 109.2 0.3 . 1 . . . A 13 GLY N . 19718 1 114 . 1 1 14 14 SER H H 1 8.11 0.02 . 1 . . . A 14 SER H . 19718 1 115 . 1 1 14 14 SER HA H 1 4.28 0.02 . 1 . . . A 14 SER HA . 19718 1 116 . 1 1 14 14 SER HB2 H 1 3.89 0.02 . 2 . . . A 14 SER HB2 . 19718 1 117 . 1 1 14 14 SER HB3 H 1 3.81 0.02 . 2 . . . A 14 SER HB3 . 19718 1 118 . 1 1 14 14 SER C C 13 171.7 0.3 . 1 . . . A 14 SER C . 19718 1 119 . 1 1 14 14 SER CA C 13 59.2 0.3 . 1 . . . A 14 SER CA . 19718 1 120 . 1 1 14 14 SER CB C 13 63.7 0.3 . 1 . . . A 14 SER CB . 19718 1 121 . 1 1 14 14 SER N N 15 118.0 0.3 . 1 . . . A 14 SER N . 19718 1 122 . 1 1 15 15 GLN H H 1 8.33 0.02 . 1 . . . A 15 GLN H . 19718 1 123 . 1 1 15 15 GLN HA H 1 5.66 0.02 . 1 . . . A 15 GLN HA . 19718 1 124 . 1 1 15 15 GLN HG2 H 1 2.27 0.02 . 2 . . . A 15 GLN HG2 . 19718 1 125 . 1 1 15 15 GLN HG3 H 1 2.07 0.02 . 2 . . . A 15 GLN HG3 . 19718 1 126 . 1 1 15 15 GLN HE21 H 1 6.71 0.02 . 1 . . . A 15 GLN HE21 . 19718 1 127 . 1 1 15 15 GLN HE22 H 1 7.41 0.02 . 1 . . . A 15 GLN HE22 . 19718 1 128 . 1 1 15 15 GLN C C 13 176.2 0.3 . 1 . . . A 15 GLN C . 19718 1 129 . 1 1 15 15 GLN CA C 13 54.4 0.3 . 1 . . . A 15 GLN CA . 19718 1 130 . 1 1 15 15 GLN CB C 13 31.7 0.3 . 1 . . . A 15 GLN CB . 19718 1 131 . 1 1 15 15 GLN CG C 13 34.2 0.3 . 1 . . . A 15 GLN CG . 19718 1 132 . 1 1 15 15 GLN N N 15 116.3 0.3 . 1 . . . A 15 GLN N . 19718 1 133 . 1 1 15 15 GLN NE2 N 15 110.9 0.3 . 1 . . . A 15 GLN NE2 . 19718 1 134 . 1 1 16 16 LYS H H 1 8.78 0.02 . 1 . . . A 16 LYS H . 19718 1 135 . 1 1 16 16 LYS HA H 1 4.33 0.02 . 1 . . . A 16 LYS HA . 19718 1 136 . 1 1 16 16 LYS HB2 H 1 1.40 0.02 . 2 . . . A 16 LYS HB2 . 19718 1 137 . 1 1 16 16 LYS HB3 H 1 1.49 0.02 . 2 . . . A 16 LYS HB3 . 19718 1 138 . 1 1 16 16 LYS HG2 H 1 1.21 0.02 . 2 . . . A 16 LYS HG2 . 19718 1 139 . 1 1 16 16 LYS HG3 H 1 1.32 0.02 . 2 . . . A 16 LYS HG3 . 19718 1 140 . 1 1 16 16 LYS HD2 H 1 1.72 0.02 . 2 . . . A 16 LYS HD2 . 19718 1 141 . 1 1 16 16 LYS HD3 H 1 1.57 0.02 . 2 . . . A 16 LYS HD3 . 19718 1 142 . 1 1 16 16 LYS HE2 H 1 2.85 0.02 . 2 . . . A 16 LYS HE2 . 19718 1 143 . 1 1 16 16 LYS HE3 H 1 2.90 0.02 . 2 . . . A 16 LYS HE3 . 19718 1 144 . 1 1 16 16 LYS C C 13 174.0 0.3 . 1 . . . A 16 LYS C . 19718 1 145 . 1 1 16 16 LYS CA C 13 54.6 0.3 . 1 . . . A 16 LYS CA . 19718 1 146 . 1 1 16 16 LYS CB C 13 36.7 0.3 . 1 . . . A 16 LYS CB . 19718 1 147 . 1 1 16 16 LYS CG C 13 24.9 0.3 . 1 . . . A 16 LYS CG . 19718 1 148 . 1 1 16 16 LYS CD C 13 28.7 0.3 . 1 . . . A 16 LYS CD . 19718 1 149 . 1 1 16 16 LYS CE C 13 42.0 0.3 . 1 . . . A 16 LYS CE . 19718 1 150 . 1 1 16 16 LYS N N 15 122.5 0.3 . 1 . . . A 16 LYS N . 19718 1 151 . 1 1 17 17 THR H H 1 8.16 0.02 . 1 . . . A 17 THR H . 19718 1 152 . 1 1 17 17 THR HA H 1 5.22 0.02 . 1 . . . A 17 THR HA . 19718 1 153 . 1 1 17 17 THR HB H 1 3.52 0.02 . 1 . . . A 17 THR HB . 19718 1 154 . 1 1 17 17 THR C C 13 173.2 0.3 . 1 . . . A 17 THR C . 19718 1 155 . 1 1 17 17 THR CA C 13 61.4 0.3 . 1 . . . A 17 THR CA . 19718 1 156 . 1 1 17 17 THR CB C 13 70.6 0.3 . 1 . . . A 17 THR CB . 19718 1 157 . 1 1 17 17 THR CG2 C 13 21.1 0.3 . 1 . . . A 17 THR CG2 . 19718 1 158 . 1 1 17 17 THR N N 15 0.0 0.3 . 1 . . . A 17 THR N . 19718 1 159 . 1 1 18 18 TYR H H 1 9.02 0.02 . 1 . . . A 18 TYR H . 19718 1 160 . 1 1 18 18 TYR HA H 1 4.84 0.02 . 1 . . . A 18 TYR HA . 19718 1 161 . 1 1 18 18 TYR HB2 H 1 2.74 0.02 . 2 . . . A 18 TYR HB2 . 19718 1 162 . 1 1 18 18 TYR HB3 H 1 2.10 0.02 . 2 . . . A 18 TYR HB3 . 19718 1 163 . 1 1 18 18 TYR CA C 13 55.7 0.3 . 1 . . . A 18 TYR CA . 19718 1 164 . 1 1 18 18 TYR CB C 13 41.8 0.3 . 1 . . . A 18 TYR CB . 19718 1 165 . 1 1 18 18 TYR N N 15 125.6 0.3 . 1 . . . A 18 TYR N . 19718 1 166 . 1 1 19 19 GLU C C 13 176.9 0.3 . 1 . . . A 19 GLU C . 19718 1 167 . 1 1 19 19 GLU CA C 13 55.6 0.3 . 1 . . . A 19 GLU CA . 19718 1 168 . 1 1 19 19 GLU CB C 13 30.0 0.3 . 1 . . . A 19 GLU CB . 19718 1 169 . 1 1 20 20 VAL H H 1 9.16 0.02 . 1 . . . A 20 VAL H . 19718 1 170 . 1 1 20 20 VAL HA H 1 4.84 0.02 . 1 . . . A 20 VAL HA . 19718 1 171 . 1 1 20 20 VAL HB H 1 2.37 0.02 . 1 . . . A 20 VAL HB . 19718 1 172 . 1 1 20 20 VAL C C 13 173.9 0.3 . 1 . . . A 20 VAL C . 19718 1 173 . 1 1 20 20 VAL CA C 13 59.3 0.3 . 1 . . . A 20 VAL CA . 19718 1 174 . 1 1 20 20 VAL CB C 13 35.4 0.3 . 1 . . . A 20 VAL CB . 19718 1 175 . 1 1 20 20 VAL CG1 C 13 22.7 0.3 . 1 . . . A 20 VAL CG1 . 19718 1 176 . 1 1 20 20 VAL CG2 C 13 18.4 0.3 . 1 . . . A 20 VAL CG2 . 19718 1 177 . 1 1 20 20 VAL N N 15 119.0 0.3 . 1 . . . A 20 VAL N . 19718 1 178 . 1 1 21 21 CYS H H 1 8.72 0.02 . 1 . . . A 21 CYS H . 19718 1 179 . 1 1 21 21 CYS HA H 1 4.76 0.02 . 1 . . . A 21 CYS HA . 19718 1 180 . 1 1 21 21 CYS HB2 H 1 2.91 0.02 . 2 . . . A 21 CYS HB2 . 19718 1 181 . 1 1 21 21 CYS HB3 H 1 2.70 0.02 . 2 . . . A 21 CYS HB3 . 19718 1 182 . 1 1 21 21 CYS C C 13 174.1 0.3 . 1 . . . A 21 CYS C . 19718 1 183 . 1 1 21 21 CYS CA C 13 57.6 0.3 . 1 . . . A 21 CYS CA . 19718 1 184 . 1 1 21 21 CYS CB C 13 29.9 0.3 . 1 . . . A 21 CYS CB . 19718 1 185 . 1 1 21 21 CYS N N 15 117.5 0.3 . 1 . . . A 21 CYS N . 19718 1 186 . 1 1 22 22 GLU H H 1 8.54 0.02 . 1 . . . A 22 GLU H . 19718 1 187 . 1 1 22 22 GLU HA H 1 3.41 0.02 . 1 . . . A 22 GLU HA . 19718 1 188 . 1 1 22 22 GLU HB2 H 1 1.89 0.02 . 2 . . . A 22 GLU HB2 . 19718 1 189 . 1 1 22 22 GLU HB3 H 1 1.92 0.02 . 2 . . . A 22 GLU HB3 . 19718 1 190 . 1 1 22 22 GLU HG2 H 1 2.25 0.02 . 2 . . . A 22 GLU HG2 . 19718 1 191 . 1 1 22 22 GLU HG3 H 1 2.16 0.02 . 2 . . . A 22 GLU HG3 . 19718 1 192 . 1 1 22 22 GLU C C 13 177.0 0.3 . 1 . . . A 22 GLU C . 19718 1 193 . 1 1 22 22 GLU CA C 13 57.8 0.3 . 1 . . . A 22 GLU CA . 19718 1 194 . 1 1 22 22 GLU CB C 13 29.5 0.3 . 1 . . . A 22 GLU CB . 19718 1 195 . 1 1 22 22 GLU CG C 13 36.3 0.3 . 1 . . . A 22 GLU CG . 19718 1 196 . 1 1 22 22 GLU N N 15 120.9 0.3 . 1 . . . A 22 GLU N . 19718 1 197 . 1 1 23 23 GLY H H 1 8.72 0.02 . 1 . . . A 23 GLY H . 19718 1 198 . 1 1 23 23 GLY C C 13 173.7 0.3 . 1 . . . A 23 GLY C . 19718 1 199 . 1 1 23 23 GLY CA C 13 45.1 0.3 . 1 . . . A 23 GLY CA . 19718 1 200 . 1 1 23 23 GLY N N 15 112.4 0.3 . 1 . . . A 23 GLY N . 19718 1 201 . 1 1 24 24 GLU H H 1 7.06 0.02 . 1 . . . A 24 GLU H . 19718 1 202 . 1 1 24 24 GLU HA H 1 4.33 0.02 . 1 . . . A 24 GLU HA . 19718 1 203 . 1 1 24 24 GLU HG2 H 1 2.18 0.02 . 2 . . . A 24 GLU HG2 . 19718 1 204 . 1 1 24 24 GLU HG3 H 1 2.26 0.02 . 2 . . . A 24 GLU HG3 . 19718 1 205 . 1 1 24 24 GLU C C 13 177.1 0.3 . 1 . . . A 24 GLU C . 19718 1 206 . 1 1 24 24 GLU CA C 13 56.8 0.3 . 1 . . . A 24 GLU CA . 19718 1 207 . 1 1 24 24 GLU CB C 13 30.8 0.3 . 1 . . . A 24 GLU CB . 19718 1 208 . 1 1 24 24 GLU CG C 13 36.2 0.3 . 1 . . . A 24 GLU CG . 19718 1 209 . 1 1 24 24 GLU N N 15 119.6 0.3 . 1 . . . A 24 GLU N . 19718 1 210 . 1 1 25 25 THR H H 1 9.08 0.02 . 1 . . . A 25 THR H . 19718 1 211 . 1 1 25 25 THR HA H 1 5.51 0.02 . 1 . . . A 25 THR HA . 19718 1 212 . 1 1 25 25 THR HB H 1 4.58 0.02 . 1 . . . A 25 THR HB . 19718 1 213 . 1 1 25 25 THR C C 13 175.8 0.3 . 1 . . . A 25 THR C . 19718 1 214 . 1 1 25 25 THR CA C 13 59.7 0.3 . 1 . . . A 25 THR CA . 19718 1 215 . 1 1 25 25 THR CB C 13 71.4 0.3 . 1 . . . A 25 THR CB . 19718 1 216 . 1 1 25 25 THR CG2 C 13 21.6 0.3 . 1 . . . A 25 THR CG2 . 19718 1 217 . 1 1 25 25 THR N N 15 113.6 0.3 . 1 . . . A 25 THR N . 19718 1 218 . 1 1 26 26 ILE H H 1 7.86 0.02 . 1 . . . A 26 ILE H . 19718 1 219 . 1 1 26 26 ILE HA H 1 3.63 0.02 . 1 . . . A 26 ILE HA . 19718 1 220 . 1 1 26 26 ILE HB H 1 2.26 0.02 . 1 . . . A 26 ILE HB . 19718 1 221 . 1 1 26 26 ILE HG12 H 1 0.93 0.02 . 2 . . . A 26 ILE HG12 . 19718 1 222 . 1 1 26 26 ILE HG13 H 1 1.48 0.02 . 2 . . . A 26 ILE HG13 . 19718 1 223 . 1 1 26 26 ILE C C 13 177.4 0.3 . 1 . . . A 26 ILE C . 19718 1 224 . 1 1 26 26 ILE CA C 13 66.4 0.3 . 1 . . . A 26 ILE CA . 19718 1 225 . 1 1 26 26 ILE CB C 13 35.7 0.3 . 1 . . . A 26 ILE CB . 19718 1 226 . 1 1 26 26 ILE CG1 C 13 30.8 0.3 . 1 . . . A 26 ILE CG1 . 19718 1 227 . 1 1 26 26 ILE CG2 C 13 18.4 0.3 . 1 . . . A 26 ILE CG2 . 19718 1 228 . 1 1 26 26 ILE CD1 C 13 13.3 0.3 . 1 . . . A 26 ILE CD1 . 19718 1 229 . 1 1 26 26 ILE N N 15 120.3 0.3 . 1 . . . A 26 ILE N . 19718 1 230 . 1 1 27 27 LEU H H 1 6.58 0.02 . 1 . . . A 27 LEU H . 19718 1 231 . 1 1 27 27 LEU HA H 1 3.75 0.02 . 1 . . . A 27 LEU HA . 19718 1 232 . 1 1 27 27 LEU HB2 H 1 1.93 0.02 . 2 . . . A 27 LEU HB2 . 19718 1 233 . 1 1 27 27 LEU HB3 H 1 1.36 0.02 . 2 . . . A 27 LEU HB3 . 19718 1 234 . 1 1 27 27 LEU HG H 1 1.69 0.02 . 1 . . . A 27 LEU HG . 19718 1 235 . 1 1 27 27 LEU C C 13 176.7 0.3 . 1 . . . A 27 LEU C . 19718 1 236 . 1 1 27 27 LEU CA C 13 57.6 0.3 . 1 . . . A 27 LEU CA . 19718 1 237 . 1 1 27 27 LEU CB C 13 42.0 0.3 . 1 . . . A 27 LEU CB . 19718 1 238 . 1 1 27 27 LEU CG C 13 27.0 0.3 . 1 . . . A 27 LEU CG . 19718 1 239 . 1 1 27 27 LEU CD1 C 13 25.7 0.3 . 1 . . . A 27 LEU CD1 . 19718 1 240 . 1 1 27 27 LEU CD2 C 13 22.1 0.3 . 1 . . . A 27 LEU CD2 . 19718 1 241 . 1 1 27 27 LEU N N 15 117.6 0.3 . 1 . . . A 27 LEU N . 19718 1 242 . 1 1 28 28 ASP H H 1 7.88 0.02 . 1 . . . A 28 ASP H . 19718 1 243 . 1 1 28 28 ASP HA H 1 4.25 0.02 . 1 . . . A 28 ASP HA . 19718 1 244 . 1 1 28 28 ASP HB2 H 1 2.61 0.02 . 2 . . . A 28 ASP HB2 . 19718 1 245 . 1 1 28 28 ASP HB3 H 1 2.93 0.02 . 2 . . . A 28 ASP HB3 . 19718 1 246 . 1 1 28 28 ASP C C 13 180.6 0.3 . 1 . . . A 28 ASP C . 19718 1 247 . 1 1 28 28 ASP CA C 13 57.7 0.3 . 1 . . . A 28 ASP CA . 19718 1 248 . 1 1 28 28 ASP CB C 13 39.6 0.3 . 1 . . . A 28 ASP CB . 19718 1 249 . 1 1 28 28 ASP N N 15 120.0 0.3 . 1 . . . A 28 ASP N . 19718 1 250 . 1 1 29 29 ILE H H 1 8.34 0.02 . 1 . . . A 29 ILE H . 19718 1 251 . 1 1 29 29 ILE HA H 1 3.74 0.02 . 1 . . . A 29 ILE HA . 19718 1 252 . 1 1 29 29 ILE HB H 1 1.85 0.02 . 1 . . . A 29 ILE HB . 19718 1 253 . 1 1 29 29 ILE HG12 H 1 1.06 0.02 . 2 . . . A 29 ILE HG12 . 19718 1 254 . 1 1 29 29 ILE HG13 H 1 1.88 0.02 . 2 . . . A 29 ILE HG13 . 19718 1 255 . 1 1 29 29 ILE C C 13 178.4 0.3 . 1 . . . A 29 ILE C . 19718 1 256 . 1 1 29 29 ILE CA C 13 64.8 0.3 . 1 . . . A 29 ILE CA . 19718 1 257 . 1 1 29 29 ILE CB C 13 39.2 0.3 . 1 . . . A 29 ILE CB . 19718 1 258 . 1 1 29 29 ILE CG1 C 13 28.3 0.3 . 1 . . . A 29 ILE CG1 . 19718 1 259 . 1 1 29 29 ILE CG2 C 13 19.0 0.3 . 1 . . . A 29 ILE CG2 . 19718 1 260 . 1 1 29 29 ILE CD1 C 13 15.2 0.3 . 1 . . . A 29 ILE CD1 . 19718 1 261 . 1 1 29 29 ILE N N 15 122.1 0.3 . 1 . . . A 29 ILE N . 19718 1 262 . 1 1 30 30 ALA H H 1 8.43 0.02 . 1 . . . A 30 ALA H . 19718 1 263 . 1 1 30 30 ALA HA H 1 3.34 0.02 . 1 . . . A 30 ALA HA . 19718 1 264 . 1 1 30 30 ALA C C 13 180.3 0.3 . 1 . . . A 30 ALA C . 19718 1 265 . 1 1 30 30 ALA CA C 13 55.5 0.3 . 1 . . . A 30 ALA CA . 19718 1 266 . 1 1 30 30 ALA CB C 13 19.5 0.3 . 1 . . . A 30 ALA CB . 19718 1 267 . 1 1 30 30 ALA N N 15 124.1 0.3 . 1 . . . A 30 ALA N . 19718 1 268 . 1 1 31 31 GLN H H 1 8.76 0.02 . 1 . . . A 31 GLN H . 19718 1 269 . 1 1 31 31 GLN HA H 1 4.16 0.02 . 1 . . . A 31 GLN HA . 19718 1 270 . 1 1 31 31 GLN HB2 H 1 2.08 0.02 . 2 . . . A 31 GLN HB2 . 19718 1 271 . 1 1 31 31 GLN HB3 H 1 1.93 0.02 . 2 . . . A 31 GLN HB3 . 19718 1 272 . 1 1 31 31 GLN HG2 H 1 2.57 0.02 . 2 . . . A 31 GLN HG2 . 19718 1 273 . 1 1 31 31 GLN HG3 H 1 2.26 0.02 . 2 . . . A 31 GLN HG3 . 19718 1 274 . 1 1 31 31 GLN HE21 H 1 6.80 0.02 . 1 . . . A 31 GLN HE21 . 19718 1 275 . 1 1 31 31 GLN HE22 H 1 7.22 0.02 . 1 . . . A 31 GLN HE22 . 19718 1 276 . 1 1 31 31 GLN C C 13 180.8 0.3 . 1 . . . A 31 GLN C . 19718 1 277 . 1 1 31 31 GLN CA C 13 59.4 0.3 . 1 . . . A 31 GLN CA . 19718 1 278 . 1 1 31 31 GLN CB C 13 27.9 0.3 . 1 . . . A 31 GLN CB . 19718 1 279 . 1 1 31 31 GLN CG C 13 34.8 0.3 . 1 . . . A 31 GLN CG . 19718 1 280 . 1 1 31 31 GLN N N 15 116.0 0.3 . 1 . . . A 31 GLN N . 19718 1 281 . 1 1 31 31 GLN NE2 N 15 111.0 0.3 . 1 . . . A 31 GLN NE2 . 19718 1 282 . 1 1 32 32 GLY H H 1 8.22 0.02 . 1 . . . A 32 GLY H . 19718 1 283 . 1 1 32 32 GLY HA2 H 1 3.69 0.02 . 2 . . . A 32 GLY HA2 . 19718 1 284 . 1 1 32 32 GLY HA3 H 1 3.73 0.02 . 2 . . . A 32 GLY HA3 . 19718 1 285 . 1 1 32 32 GLY C C 13 174.4 0.3 . 1 . . . A 32 GLY C . 19718 1 286 . 1 1 32 32 GLY CA C 13 45.9 0.3 . 1 . . . A 32 GLY CA . 19718 1 287 . 1 1 32 32 GLY N N 15 108.7 0.3 . 1 . . . A 32 GLY N . 19718 1 288 . 1 1 33 33 HIS H H 1 6.98 0.02 . 1 . . . A 33 HIS H . 19718 1 289 . 1 1 33 33 HIS HA H 1 4.43 0.02 . 1 . . . A 33 HIS HA . 19718 1 290 . 1 1 33 33 HIS HB2 H 1 2.00 0.02 . 2 . . . A 33 HIS HB2 . 19718 1 291 . 1 1 33 33 HIS HB3 H 1 3.20 0.02 . 2 . . . A 33 HIS HB3 . 19718 1 292 . 1 1 33 33 HIS C C 13 172.5 0.3 . 1 . . . A 33 HIS C . 19718 1 293 . 1 1 33 33 HIS CA C 13 56.1 0.3 . 1 . . . A 33 HIS CA . 19718 1 294 . 1 1 33 33 HIS CB C 13 28.2 0.3 . 1 . . . A 33 HIS CB . 19718 1 295 . 1 1 33 33 HIS N N 15 115.0 0.3 . 1 . . . A 33 HIS N . 19718 1 296 . 1 1 34 34 ASN H H 1 7.70 0.02 . 1 . . . A 34 ASN H . 19718 1 297 . 1 1 34 34 ASN HA H 1 4.33 0.02 . 1 . . . A 34 ASN HA . 19718 1 298 . 1 1 34 34 ASN HB2 H 1 2.96 0.02 . 2 . . . A 34 ASN HB2 . 19718 1 299 . 1 1 34 34 ASN HB3 H 1 2.67 0.02 . 2 . . . A 34 ASN HB3 . 19718 1 300 . 1 1 34 34 ASN HD21 H 1 6.69 0.02 . 1 . . . A 34 ASN HD21 . 19718 1 301 . 1 1 34 34 ASN HD22 H 1 7.41 0.02 . 1 . . . A 34 ASN HD22 . 19718 1 302 . 1 1 34 34 ASN C C 13 174.7 0.3 . 1 . . . A 34 ASN C . 19718 1 303 . 1 1 34 34 ASN CA C 13 54.8 0.3 . 1 . . . A 34 ASN CA . 19718 1 304 . 1 1 34 34 ASN CB C 13 36.7 0.3 . 1 . . . A 34 ASN CB . 19718 1 305 . 1 1 34 34 ASN N N 15 113.7 0.3 . 1 . . . A 34 ASN N . 19718 1 306 . 1 1 34 34 ASN ND2 N 15 112.1 0.3 . 1 . . . A 34 ASN ND2 . 19718 1 307 . 1 1 35 35 LEU H H 1 7.98 0.02 . 1 . . . A 35 LEU H . 19718 1 308 . 1 1 35 35 LEU HA H 1 4.25 0.02 . 1 . . . A 35 LEU HA . 19718 1 309 . 1 1 35 35 LEU HB2 H 1 1.20 0.02 . 2 . . . A 35 LEU HB2 . 19718 1 310 . 1 1 35 35 LEU HB3 H 1 1.04 0.02 . 2 . . . A 35 LEU HB3 . 19718 1 311 . 1 1 35 35 LEU HG H 1 1.30 0.02 . 1 . . . A 35 LEU HG . 19718 1 312 . 1 1 35 35 LEU C C 13 177.6 0.3 . 1 . . . A 35 LEU C . 19718 1 313 . 1 1 35 35 LEU CA C 13 54.0 0.3 . 1 . . . A 35 LEU CA . 19718 1 314 . 1 1 35 35 LEU CB C 13 41.9 0.3 . 1 . . . A 35 LEU CB . 19718 1 315 . 1 1 35 35 LEU CG C 13 26.7 0.3 . 1 . . . A 35 LEU CG . 19718 1 316 . 1 1 35 35 LEU CD1 C 13 24.1 0.3 . 1 . . . A 35 LEU CD1 . 19718 1 317 . 1 1 35 35 LEU CD2 C 13 21.3 0.3 . 1 . . . A 35 LEU CD2 . 19718 1 318 . 1 1 35 35 LEU N N 15 115.6 0.3 . 1 . . . A 35 LEU N . 19718 1 319 . 1 1 36 36 ASP H H 1 8.61 0.02 . 1 . . . A 36 ASP H . 19718 1 320 . 1 1 36 36 ASP HA H 1 4.43 0.02 . 1 . . . A 36 ASP HA . 19718 1 321 . 1 1 36 36 ASP HB2 H 1 2.45 0.02 . 2 . . . A 36 ASP HB2 . 19718 1 322 . 1 1 36 36 ASP HB3 H 1 2.67 0.02 . 2 . . . A 36 ASP HB3 . 19718 1 323 . 1 1 36 36 ASP C C 13 173.8 0.3 . 1 . . . A 36 ASP C . 19718 1 324 . 1 1 36 36 ASP CA C 13 53.7 0.3 . 1 . . . A 36 ASP CA . 19718 1 325 . 1 1 36 36 ASP CB C 13 38.9 0.3 . 1 . . . A 36 ASP CB . 19718 1 326 . 1 1 36 36 ASP N N 15 120.1 0.3 . 1 . . . A 36 ASP N . 19718 1 327 . 1 1 37 37 MET H H 1 7.67 0.02 . 1 . . . A 37 MET H . 19718 1 328 . 1 1 37 37 MET HA H 1 4.28 0.02 . 1 . . . A 37 MET HA . 19718 1 329 . 1 1 37 37 MET HB2 H 1 1.64 0.02 . 2 . . . A 37 MET HB2 . 19718 1 330 . 1 1 37 37 MET HB3 H 1 1.48 0.02 . 2 . . . A 37 MET HB3 . 19718 1 331 . 1 1 37 37 MET C C 13 173.9 0.3 . 1 . . . A 37 MET C . 19718 1 332 . 1 1 37 37 MET CA C 13 55.5 0.3 . 1 . . . A 37 MET CA . 19718 1 333 . 1 1 37 37 MET CB C 13 35.7 0.3 . 1 . . . A 37 MET CB . 19718 1 334 . 1 1 37 37 MET CG C 13 31.3 0.3 . 1 . . . A 37 MET CG . 19718 1 335 . 1 1 37 37 MET N N 15 123.9 0.3 . 1 . . . A 37 MET N . 19718 1 336 . 1 1 38 38 GLU H H 1 9.06 0.02 . 1 . . . A 38 GLU H . 19718 1 337 . 1 1 38 38 GLU HA H 1 4.29 0.02 . 1 . . . A 38 GLU HA . 19718 1 338 . 1 1 38 38 GLU HB2 H 1 1.85 0.02 . 2 . . . A 38 GLU HB2 . 19718 1 339 . 1 1 38 38 GLU HB3 H 1 1.82 0.02 . 2 . . . A 38 GLU HB3 . 19718 1 340 . 1 1 38 38 GLU CA C 13 55.9 0.3 . 1 . . . A 38 GLU CA . 19718 1 341 . 1 1 38 38 GLU CB C 13 32.1 0.3 . 1 . . . A 38 GLU CB . 19718 1 342 . 1 1 38 38 GLU CG C 13 36.1 0.3 . 1 . . . A 38 GLU CG . 19718 1 343 . 1 1 38 38 GLU N N 15 128.6 0.3 . 1 . . . A 38 GLU N . 19718 1 344 . 1 1 51 51 HIS C C 13 173.4 0.3 . 1 . . . A 51 HIS C . 19718 1 345 . 1 1 51 51 HIS CA C 13 55.5 0.3 . 1 . . . A 51 HIS CA . 19718 1 346 . 1 1 51 51 HIS CB C 13 30.4 0.3 . 1 . . . A 51 HIS CB . 19718 1 347 . 1 1 53 53 ILE H H 1 8.80 0.02 . 1 . . . A 53 ILE H . 19718 1 348 . 1 1 53 53 ILE HA H 1 4.01 0.02 . 1 . . . A 53 ILE HA . 19718 1 349 . 1 1 53 53 ILE HB H 1 1.61 0.02 . 1 . . . A 53 ILE HB . 19718 1 350 . 1 1 53 53 ILE HG12 H 1 1.09 0.02 . 2 . . . A 53 ILE HG12 . 19718 1 351 . 1 1 53 53 ILE HG13 H 1 1.05 0.02 . 2 . . . A 53 ILE HG13 . 19718 1 352 . 1 1 53 53 ILE C C 13 177.1 0.3 . 1 . . . A 53 ILE C . 19718 1 353 . 1 1 53 53 ILE CA C 13 61.4 0.3 . 1 . . . A 53 ILE CA . 19718 1 354 . 1 1 53 53 ILE CB C 13 39.0 0.3 . 1 . . . A 53 ILE CB . 19718 1 355 . 1 1 53 53 ILE CG1 C 13 28.3 0.3 . 1 . . . A 53 ILE CG1 . 19718 1 356 . 1 1 53 53 ILE CG2 C 13 14.5 0.3 . 1 . . . A 53 ILE CG2 . 19718 1 357 . 1 1 53 53 ILE CD1 C 13 18.1 0.3 . 1 . . . A 53 ILE CD1 . 19718 1 358 . 1 1 53 53 ILE N N 15 122.2 0.3 . 1 . . . A 53 ILE N . 19718 1 359 . 1 1 54 54 VAL H H 1 8.38 0.02 . 1 . . . A 54 VAL H . 19718 1 360 . 1 1 54 54 VAL HA H 1 3.87 0.02 . 1 . . . A 54 VAL HA . 19718 1 361 . 1 1 54 54 VAL HB H 1 2.47 0.02 . 1 . . . A 54 VAL HB . 19718 1 362 . 1 1 54 54 VAL C C 13 175.2 0.3 . 1 . . . A 54 VAL C . 19718 1 363 . 1 1 54 54 VAL CA C 13 63.6 0.3 . 1 . . . A 54 VAL CA . 19718 1 364 . 1 1 54 54 VAL CB C 13 32.3 0.3 . 1 . . . A 54 VAL CB . 19718 1 365 . 1 1 54 54 VAL CG1 C 13 21.9 0.3 . 1 . . . A 54 VAL CG1 . 19718 1 366 . 1 1 54 54 VAL CG2 C 13 21.3 0.3 . 1 . . . A 54 VAL CG2 . 19718 1 367 . 1 1 54 54 VAL N N 15 130.2 0.3 . 1 . . . A 54 VAL N . 19718 1 368 . 1 1 55 55 ASP H H 1 8.16 0.02 . 1 . . . A 55 ASP H . 19718 1 369 . 1 1 55 55 ASP HA H 1 4.59 0.02 . 1 . . . A 55 ASP HA . 19718 1 370 . 1 1 55 55 ASP HB2 H 1 2.86 0.02 . 2 . . . A 55 ASP HB2 . 19718 1 371 . 1 1 55 55 ASP HB3 H 1 2.82 0.02 . 2 . . . A 55 ASP HB3 . 19718 1 372 . 1 1 55 55 ASP CA C 13 53.4 0.3 . 1 . . . A 55 ASP CA . 19718 1 373 . 1 1 55 55 ASP CB C 13 43.2 0.3 . 1 . . . A 55 ASP CB . 19718 1 374 . 1 1 55 55 ASP N N 15 129.1 0.3 . 1 . . . A 55 ASP N . 19718 1 375 . 1 1 56 56 PRO HA H 1 4.17 0.02 . 1 . . . A 56 PRO HA . 19718 1 376 . 1 1 56 56 PRO HB2 H 1 2.31 0.02 . 2 . . . A 56 PRO HB2 . 19718 1 377 . 1 1 56 56 PRO HB3 H 1 2.02 0.02 . 2 . . . A 56 PRO HB3 . 19718 1 378 . 1 1 56 56 PRO HG2 H 1 2.04 0.02 . 2 . . . A 56 PRO HG2 . 19718 1 379 . 1 1 56 56 PRO HG3 H 1 1.93 0.02 . 2 . . . A 56 PRO HG3 . 19718 1 380 . 1 1 56 56 PRO HD2 H 1 3.70 0.02 . 2 . . . A 56 PRO HD2 . 19718 1 381 . 1 1 56 56 PRO HD3 H 1 3.91 0.02 . 2 . . . A 56 PRO HD3 . 19718 1 382 . 1 1 56 56 PRO C C 13 177.6 0.3 . 1 . . . A 56 PRO C . 19718 1 383 . 1 1 56 56 PRO CA C 13 65.7 0.3 . 1 . . . A 56 PRO CA . 19718 1 384 . 1 1 56 56 PRO CB C 13 32.1 0.3 . 1 . . . A 56 PRO CB . 19718 1 385 . 1 1 56 56 PRO CG C 13 27.3 0.3 . 1 . . . A 56 PRO CG . 19718 1 386 . 1 1 56 56 PRO CD C 13 51.2 0.3 . 1 . . . A 56 PRO CD . 19718 1 387 . 1 1 57 57 ASP H H 1 9.11 0.02 . 1 . . . A 57 ASP H . 19718 1 388 . 1 1 57 57 ASP HA H 1 4.37 0.02 . 1 . . . A 57 ASP HA . 19718 1 389 . 1 1 57 57 ASP HB2 H 1 2.42 0.02 . 2 . . . A 57 ASP HB2 . 19718 1 390 . 1 1 57 57 ASP HB3 H 1 2.30 0.02 . 2 . . . A 57 ASP HB3 . 19718 1 391 . 1 1 57 57 ASP C C 13 176.8 0.3 . 1 . . . A 57 ASP C . 19718 1 392 . 1 1 57 57 ASP CA C 13 56.4 0.3 . 1 . . . A 57 ASP CA . 19718 1 393 . 1 1 57 57 ASP CB C 13 39.5 0.3 . 1 . . . A 57 ASP CB . 19718 1 394 . 1 1 57 57 ASP N N 15 117.1 0.3 . 1 . . . A 57 ASP N . 19718 1 395 . 1 1 58 58 TYR H H 1 8.19 0.02 . 1 . . . A 58 TYR H . 19718 1 396 . 1 1 58 58 TYR HA H 1 4.36 0.02 . 1 . . . A 58 TYR HA . 19718 1 397 . 1 1 58 58 TYR HB2 H 1 2.94 0.02 . 2 . . . A 58 TYR HB2 . 19718 1 398 . 1 1 58 58 TYR HB3 H 1 2.60 0.02 . 2 . . . A 58 TYR HB3 . 19718 1 399 . 1 1 58 58 TYR C C 13 175.9 0.3 . 1 . . . A 58 TYR C . 19718 1 400 . 1 1 58 58 TYR CA C 13 59.4 0.3 . 1 . . . A 58 TYR CA . 19718 1 401 . 1 1 58 58 TYR CB C 13 41.6 0.3 . 1 . . . A 58 TYR CB . 19718 1 402 . 1 1 58 58 TYR N N 15 115.8 0.3 . 1 . . . A 58 TYR N . 19718 1 403 . 1 1 59 59 TYR H H 1 7.42 0.02 . 1 . . . A 59 TYR H . 19718 1 404 . 1 1 59 59 TYR HA H 1 3.78 0.02 . 1 . . . A 59 TYR HA . 19718 1 405 . 1 1 59 59 TYR HB2 H 1 3.04 0.02 . 2 . . . A 59 TYR HB2 . 19718 1 406 . 1 1 59 59 TYR HB3 H 1 2.73 0.02 . 2 . . . A 59 TYR HB3 . 19718 1 407 . 1 1 59 59 TYR CA C 13 62.8 0.3 . 1 . . . A 59 TYR CA . 19718 1 408 . 1 1 59 59 TYR CB C 13 39.1 0.3 . 1 . . . A 59 TYR CB . 19718 1 409 . 1 1 59 59 TYR N N 15 120.1 0.3 . 1 . . . A 59 TYR N . 19718 1 410 . 1 1 60 60 ASP H H 1 8.44 0.02 . 1 . . . A 60 ASP H . 19718 1 411 . 1 1 60 60 ASP HA H 1 4.36 0.02 . 1 . . . A 60 ASP HA . 19718 1 412 . 1 1 60 60 ASP HB2 H 1 2.69 0.02 . 2 . . . A 60 ASP HB2 . 19718 1 413 . 1 1 60 60 ASP HB3 H 1 2.51 0.02 . 2 . . . A 60 ASP HB3 . 19718 1 414 . 1 1 60 60 ASP C C 13 175.8 0.3 . 1 . . . A 60 ASP C . 19718 1 415 . 1 1 60 60 ASP CA C 13 56.1 0.3 . 1 . . . A 60 ASP CA . 19718 1 416 . 1 1 60 60 ASP CB C 13 40.2 0.3 . 1 . . . A 60 ASP CB . 19718 1 417 . 1 1 60 60 ASP N N 15 115.2 0.3 . 1 . . . A 60 ASP N . 19718 1 418 . 1 1 61 61 ALA H H 1 7.30 0.02 . 1 . . . A 61 ALA H . 19718 1 419 . 1 1 61 61 ALA HA H 1 4.18 0.02 . 1 . . . A 61 ALA HA . 19718 1 420 . 1 1 61 61 ALA C C 13 177.7 0.3 . 1 . . . A 61 ALA C . 19718 1 421 . 1 1 61 61 ALA CA C 13 52.0 0.3 . 1 . . . A 61 ALA CA . 19718 1 422 . 1 1 61 61 ALA CB C 13 18.9 0.3 . 1 . . . A 61 ALA CB . 19718 1 423 . 1 1 61 61 ALA N N 15 120.2 0.3 . 1 . . . A 61 ALA N . 19718 1 424 . 1 1 62 62 LEU H H 1 6.68 0.02 . 1 . . . A 62 LEU H . 19718 1 425 . 1 1 62 62 LEU HA H 1 4.29 0.02 . 1 . . . A 62 LEU HA . 19718 1 426 . 1 1 62 62 LEU HB2 H 1 1.53 0.02 . 2 . . . A 62 LEU HB2 . 19718 1 427 . 1 1 62 62 LEU HB3 H 1 1.14 0.02 . 2 . . . A 62 LEU HB3 . 19718 1 428 . 1 1 62 62 LEU HG H 1 0.82 0.02 . 1 . . . A 62 LEU HG . 19718 1 429 . 1 1 62 62 LEU CA C 13 52.8 0.3 . 1 . . . A 62 LEU CA . 19718 1 430 . 1 1 62 62 LEU CB C 13 41.4 0.3 . 1 . . . A 62 LEU CB . 19718 1 431 . 1 1 62 62 LEU CG C 13 27.1 0.3 . 1 . . . A 62 LEU CG . 19718 1 432 . 1 1 62 62 LEU CD1 C 13 26.0 0.3 . 1 . . . A 62 LEU CD1 . 19718 1 433 . 1 1 62 62 LEU CD2 C 13 25.0 0.3 . 1 . . . A 62 LEU CD2 . 19718 1 434 . 1 1 62 62 LEU N N 15 118.0 0.3 . 1 . . . A 62 LEU N . 19718 1 435 . 1 1 63 63 PRO HA H 1 4.32 0.02 . 1 . . . A 63 PRO HA . 19718 1 436 . 1 1 63 63 PRO HB2 H 1 2.29 0.02 . 2 . . . A 63 PRO HB2 . 19718 1 437 . 1 1 63 63 PRO HB3 H 1 1.79 0.02 . 2 . . . A 63 PRO HB3 . 19718 1 438 . 1 1 63 63 PRO HG2 H 1 2.09 0.02 . 2 . . . A 63 PRO HG2 . 19718 1 439 . 1 1 63 63 PRO HG3 H 1 1.97 0.02 . 2 . . . A 63 PRO HG3 . 19718 1 440 . 1 1 63 63 PRO HD2 H 1 3.39 0.02 . 2 . . . A 63 PRO HD2 . 19718 1 441 . 1 1 63 63 PRO HD3 H 1 3.81 0.02 . 2 . . . A 63 PRO HD3 . 19718 1 442 . 1 1 63 63 PRO C C 13 176.2 0.3 . 1 . . . A 63 PRO C . 19718 1 443 . 1 1 63 63 PRO CA C 13 62.4 0.3 . 1 . . . A 63 PRO CA . 19718 1 444 . 1 1 63 63 PRO CB C 13 31.2 0.3 . 1 . . . A 63 PRO CB . 19718 1 445 . 1 1 63 63 PRO CG C 13 27.7 0.3 . 1 . . . A 63 PRO CG . 19718 1 446 . 1 1 63 63 PRO CD C 13 50.3 0.3 . 1 . . . A 63 PRO CD . 19718 1 447 . 1 1 64 64 GLU H H 1 8.59 0.02 . 1 . . . A 64 GLU H . 19718 1 448 . 1 1 64 64 GLU HA H 1 4.18 0.02 . 1 . . . A 64 GLU HA . 19718 1 449 . 1 1 64 64 GLU CA C 13 55.2 0.3 . 1 . . . A 64 GLU CA . 19718 1 450 . 1 1 64 64 GLU CB C 13 28.5 0.3 . 1 . . . A 64 GLU CB . 19718 1 451 . 1 1 64 64 GLU CG C 13 36.0 0.3 . 1 . . . A 64 GLU CG . 19718 1 452 . 1 1 64 64 GLU N N 15 124.5 0.3 . 1 . . . A 64 GLU N . 19718 1 453 . 1 1 65 65 PRO HA H 1 4.17 0.02 . 1 . . . A 65 PRO HA . 19718 1 454 . 1 1 65 65 PRO HB2 H 1 2.31 0.02 . 2 . . . A 65 PRO HB2 . 19718 1 455 . 1 1 65 65 PRO HB3 H 1 2.00 0.02 . 2 . . . A 65 PRO HB3 . 19718 1 456 . 1 1 65 65 PRO HG2 H 1 2.04 0.02 . 2 . . . A 65 PRO HG2 . 19718 1 457 . 1 1 65 65 PRO HG3 H 1 1.93 0.02 . 2 . . . A 65 PRO HG3 . 19718 1 458 . 1 1 65 65 PRO HD2 H 1 3.92 0.02 . 2 . . . A 65 PRO HD2 . 19718 1 459 . 1 1 65 65 PRO HD3 H 1 3.69 0.02 . 2 . . . A 65 PRO HD3 . 19718 1 460 . 1 1 65 65 PRO C C 13 177.6 0.3 . 1 . . . A 65 PRO C . 19718 1 461 . 1 1 65 65 PRO CA C 13 65.7 0.3 . 1 . . . A 65 PRO CA . 19718 1 462 . 1 1 65 65 PRO CB C 13 31.2 0.3 . 1 . . . A 65 PRO CB . 19718 1 463 . 1 1 65 65 PRO CG C 13 27.3 0.3 . 1 . . . A 65 PRO CG . 19718 1 464 . 1 1 65 65 PRO CD C 13 51.3 0.3 . 1 . . . A 65 PRO CD . 19718 1 465 . 1 1 66 66 GLU H H 1 9.08 0.02 . 1 . . . A 66 GLU H . 19718 1 466 . 1 1 66 66 GLU HA H 1 4.33 0.02 . 1 . . . A 66 GLU HA . 19718 1 467 . 1 1 66 66 GLU HG2 H 1 2.45 0.02 . 2 . . . A 66 GLU HG2 . 19718 1 468 . 1 1 66 66 GLU HG3 H 1 2.27 0.02 . 2 . . . A 66 GLU HG3 . 19718 1 469 . 1 1 66 66 GLU C C 13 176.9 0.3 . 1 . . . A 66 GLU C . 19718 1 470 . 1 1 66 66 GLU CA C 13 55.2 0.3 . 1 . . . A 66 GLU CA . 19718 1 471 . 1 1 66 66 GLU CB C 13 30.1 0.3 . 1 . . . A 66 GLU CB . 19718 1 472 . 1 1 66 66 GLU CG C 13 36.0 0.3 . 1 . . . A 66 GLU CG . 19718 1 473 . 1 1 66 66 GLU N N 15 123.3 0.3 . 1 . . . A 66 GLU N . 19718 1 474 . 1 1 67 67 ASP H H 1 8.69 0.02 . 1 . . . A 67 ASP H . 19718 1 475 . 1 1 67 67 ASP HA H 1 4.24 0.02 . 1 . . . A 67 ASP HA . 19718 1 476 . 1 1 67 67 ASP HB2 H 1 2.75 0.02 . 2 . . . A 67 ASP HB2 . 19718 1 477 . 1 1 67 67 ASP HB3 H 1 2.54 0.02 . 2 . . . A 67 ASP HB3 . 19718 1 478 . 1 1 67 67 ASP C C 13 177.6 0.3 . 1 . . . A 67 ASP C . 19718 1 479 . 1 1 67 67 ASP CA C 13 58.1 0.3 . 1 . . . A 67 ASP CA . 19718 1 480 . 1 1 67 67 ASP CB C 13 40.5 0.3 . 1 . . . A 67 ASP CB . 19718 1 481 . 1 1 67 67 ASP N N 15 120.1 0.3 . 1 . . . A 67 ASP N . 19718 1 482 . 1 1 68 68 ASP H H 1 8.40 0.02 . 1 . . . A 68 ASP H . 19718 1 483 . 1 1 68 68 ASP HA H 1 4.24 0.02 . 1 . . . A 68 ASP HA . 19718 1 484 . 1 1 68 68 ASP HB2 H 1 2.75 0.02 . 2 . . . A 68 ASP HB2 . 19718 1 485 . 1 1 68 68 ASP HB3 H 1 2.67 0.02 . 2 . . . A 68 ASP HB3 . 19718 1 486 . 1 1 68 68 ASP C C 13 178.2 0.3 . 1 . . . A 68 ASP C . 19718 1 487 . 1 1 68 68 ASP CA C 13 57.0 0.3 . 1 . . . A 68 ASP CA . 19718 1 488 . 1 1 68 68 ASP CB C 13 38.8 0.3 . 1 . . . A 68 ASP CB . 19718 1 489 . 1 1 68 68 ASP N N 15 116.8 0.3 . 1 . . . A 68 ASP N . 19718 1 490 . 1 1 69 69 GLU H H 1 7.53 0.02 . 1 . . . A 69 GLU H . 19718 1 491 . 1 1 69 69 GLU HA H 1 4.15 0.02 . 1 . . . A 69 GLU HA . 19718 1 492 . 1 1 69 69 GLU HB2 H 1 2.07 0.02 . 2 . . . A 69 GLU HB2 . 19718 1 493 . 1 1 69 69 GLU HB3 H 1 1.95 0.02 . 2 . . . A 69 GLU HB3 . 19718 1 494 . 1 1 69 69 GLU C C 13 177.9 0.3 . 1 . . . A 69 GLU C . 19718 1 495 . 1 1 69 69 GLU CA C 13 58.9 0.3 . 1 . . . A 69 GLU CA . 19718 1 496 . 1 1 69 69 GLU CB C 13 28.7 0.3 . 1 . . . A 69 GLU CB . 19718 1 497 . 1 1 69 69 GLU CG C 13 34.8 0.3 . 1 . . . A 69 GLU CG . 19718 1 498 . 1 1 69 69 GLU N N 15 123.6 0.3 . 1 . . . A 69 GLU N . 19718 1 499 . 1 1 70 70 ASN H H 1 7.96 0.02 . 1 . . . A 70 ASN H . 19718 1 500 . 1 1 70 70 ASN HA H 1 4.36 0.02 . 1 . . . A 70 ASN HA . 19718 1 501 . 1 1 70 70 ASN HD21 H 1 6.36 0.02 . 1 . . . A 70 ASN HD21 . 19718 1 502 . 1 1 70 70 ASN HD22 H 1 7.44 0.02 . 1 . . . A 70 ASN HD22 . 19718 1 503 . 1 1 70 70 ASN C C 13 177.9 0.3 . 1 . . . A 70 ASN C . 19718 1 504 . 1 1 70 70 ASN CA C 13 56.4 0.3 . 1 . . . A 70 ASN CA . 19718 1 505 . 1 1 70 70 ASN CB C 13 37.5 0.3 . 1 . . . A 70 ASN CB . 19718 1 506 . 1 1 70 70 ASN N N 15 119.1 0.3 . 1 . . . A 70 ASN N . 19718 1 507 . 1 1 70 70 ASN ND2 N 15 110.1 0.3 . 1 . . . A 70 ASN ND2 . 19718 1 508 . 1 1 71 71 ASP H H 1 8.25 0.02 . 1 . . . A 71 ASP H . 19718 1 509 . 1 1 71 71 ASP HA H 1 4.25 0.02 . 1 . . . A 71 ASP HA . 19718 1 510 . 1 1 71 71 ASP HB2 H 1 2.47 0.02 . 2 . . . A 71 ASP HB2 . 19718 1 511 . 1 1 71 71 ASP HB3 H 1 2.73 0.02 . 2 . . . A 71 ASP HB3 . 19718 1 512 . 1 1 71 71 ASP C C 13 178.7 0.3 . 1 . . . A 71 ASP C . 19718 1 513 . 1 1 71 71 ASP CA C 13 57.3 0.3 . 1 . . . A 71 ASP CA . 19718 1 514 . 1 1 71 71 ASP CB C 13 40.2 0.3 . 1 . . . A 71 ASP CB . 19718 1 515 . 1 1 71 71 ASP N N 15 118.4 0.3 . 1 . . . A 71 ASP N . 19718 1 516 . 1 1 72 72 MET H H 1 7.24 0.02 . 1 . . . A 72 MET H . 19718 1 517 . 1 1 72 72 MET HA H 1 4.37 0.02 . 1 . . . A 72 MET HA . 19718 1 518 . 1 1 72 72 MET C C 13 180.5 0.3 . 1 . . . A 72 MET C . 19718 1 519 . 1 1 72 72 MET CA C 13 56.4 0.3 . 1 . . . A 72 MET CA . 19718 1 520 . 1 1 72 72 MET CB C 13 35.1 0.3 . 1 . . . A 72 MET CB . 19718 1 521 . 1 1 72 72 MET CG C 13 36.2 0.3 . 1 . . . A 72 MET CG . 19718 1 522 . 1 1 72 72 MET N N 15 117.3 0.3 . 1 . . . A 72 MET N . 19718 1 523 . 1 1 73 73 LEU H H 1 8.60 0.02 . 1 . . . A 73 LEU H . 19718 1 524 . 1 1 73 73 LEU HA H 1 3.76 0.02 . 1 . . . A 73 LEU HA . 19718 1 525 . 1 1 73 73 LEU HB2 H 1 1.93 0.02 . 2 . . . A 73 LEU HB2 . 19718 1 526 . 1 1 73 73 LEU HB3 H 1 1.36 0.02 . 2 . . . A 73 LEU HB3 . 19718 1 527 . 1 1 73 73 LEU HG H 1 0.92 0.02 . 1 . . . A 73 LEU HG . 19718 1 528 . 1 1 73 73 LEU C C 13 178.4 0.3 . 1 . . . A 73 LEU C . 19718 1 529 . 1 1 73 73 LEU CA C 13 57.6 0.3 . 1 . . . A 73 LEU CA . 19718 1 530 . 1 1 73 73 LEU CB C 13 40.8 0.3 . 1 . . . A 73 LEU CB . 19718 1 531 . 1 1 73 73 LEU CG C 13 25.8 0.3 . 1 . . . A 73 LEU CG . 19718 1 532 . 1 1 73 73 LEU CD1 C 13 22.2 0.3 . 1 . . . A 73 LEU CD1 . 19718 1 533 . 1 1 73 73 LEU CD2 C 13 22.0 0.3 . 1 . . . A 73 LEU CD2 . 19718 1 534 . 1 1 73 73 LEU N N 15 123.0 0.3 . 1 . . . A 73 LEU N . 19718 1 535 . 1 1 74 74 ASP H H 1 7.25 0.02 . 1 . . . A 74 ASP H . 19718 1 536 . 1 1 74 74 ASP HA H 1 4.34 0.02 . 1 . . . A 74 ASP HA . 19718 1 537 . 1 1 74 74 ASP HB2 H 1 2.67 0.02 . 2 . . . A 74 ASP HB2 . 19718 1 538 . 1 1 74 74 ASP HB3 H 1 2.48 0.02 . 2 . . . A 74 ASP HB3 . 19718 1 539 . 1 1 74 74 ASP C C 13 177.4 0.3 . 1 . . . A 74 ASP C . 19718 1 540 . 1 1 74 74 ASP CA C 13 57.0 0.3 . 1 . . . A 74 ASP CA . 19718 1 541 . 1 1 74 74 ASP CB C 13 40.9 0.3 . 1 . . . A 74 ASP CB . 19718 1 542 . 1 1 74 74 ASP N N 15 118.5 0.3 . 1 . . . A 74 ASP N . 19718 1 543 . 1 1 75 75 LEU H H 1 7.00 0.02 . 1 . . . A 75 LEU H . 19718 1 544 . 1 1 75 75 LEU HA H 1 4.30 0.02 . 1 . . . A 75 LEU HA . 19718 1 545 . 1 1 75 75 LEU HB2 H 1 1.72 0.02 . 2 . . . A 75 LEU HB2 . 19718 1 546 . 1 1 75 75 LEU HB3 H 1 1.56 0.02 . 2 . . . A 75 LEU HB3 . 19718 1 547 . 1 1 75 75 LEU HG H 1 1.65 0.02 . 1 . . . A 75 LEU HG . 19718 1 548 . 1 1 75 75 LEU C C 13 177.2 0.3 . 1 . . . A 75 LEU C . 19718 1 549 . 1 1 75 75 LEU CA C 13 54.0 0.3 . 1 . . . A 75 LEU CA . 19718 1 550 . 1 1 75 75 LEU CB C 13 42.3 0.3 . 1 . . . A 75 LEU CB . 19718 1 551 . 1 1 75 75 LEU CG C 13 26.3 0.3 . 1 . . . A 75 LEU CG . 19718 1 552 . 1 1 75 75 LEU CD1 C 13 25.2 0.3 . 1 . . . A 75 LEU CD1 . 19718 1 553 . 1 1 75 75 LEU CD2 C 13 22.4 0.3 . 1 . . . A 75 LEU CD2 . 19718 1 554 . 1 1 75 75 LEU N N 15 116.3 0.3 . 1 . . . A 75 LEU N . 19718 1 555 . 1 1 76 76 ALA H H 1 7.59 0.02 . 1 . . . A 76 ALA H . 19718 1 556 . 1 1 76 76 ALA HA H 1 4.10 0.02 . 1 . . . A 76 ALA HA . 19718 1 557 . 1 1 76 76 ALA C C 13 176.9 0.3 . 1 . . . A 76 ALA C . 19718 1 558 . 1 1 76 76 ALA CA C 13 52.2 0.3 . 1 . . . A 76 ALA CA . 19718 1 559 . 1 1 76 76 ALA CB C 13 17.9 0.3 . 1 . . . A 76 ALA CB . 19718 1 560 . 1 1 76 76 ALA N N 15 124.6 0.3 . 1 . . . A 76 ALA N . 19718 1 561 . 1 1 77 77 TYR H H 1 8.15 0.02 . 1 . . . A 77 TYR H . 19718 1 562 . 1 1 77 77 TYR HA H 1 4.43 0.02 . 1 . . . A 77 TYR HA . 19718 1 563 . 1 1 77 77 TYR HB2 H 1 2.84 0.02 . 2 . . . A 77 TYR HB2 . 19718 1 564 . 1 1 77 77 TYR HB3 H 1 2.83 0.02 . 2 . . . A 77 TYR HB3 . 19718 1 565 . 1 1 77 77 TYR C C 13 176.8 0.3 . 1 . . . A 77 TYR C . 19718 1 566 . 1 1 77 77 TYR CA C 13 57.6 0.3 . 1 . . . A 77 TYR CA . 19718 1 567 . 1 1 77 77 TYR CB C 13 38.6 0.3 . 1 . . . A 77 TYR CB . 19718 1 568 . 1 1 77 77 TYR N N 15 122.9 0.3 . 1 . . . A 77 TYR N . 19718 1 569 . 1 1 78 78 GLY H H 1 8.32 0.02 . 1 . . . A 78 GLY H . 19718 1 570 . 1 1 78 78 GLY HA2 H 1 3.67 0.02 . 2 . . . A 78 GLY HA2 . 19718 1 571 . 1 1 78 78 GLY HA3 H 1 3.53 0.02 . 2 . . . A 78 GLY HA3 . 19718 1 572 . 1 1 78 78 GLY C C 13 174.5 0.3 . 1 . . . A 78 GLY C . 19718 1 573 . 1 1 78 78 GLY CA C 13 46.4 0.3 . 1 . . . A 78 GLY CA . 19718 1 574 . 1 1 78 78 GLY N N 15 112.9 0.3 . 1 . . . A 78 GLY N . 19718 1 575 . 1 1 79 79 LEU H H 1 7.12 0.02 . 1 . . . A 79 LEU H . 19718 1 576 . 1 1 79 79 LEU HA H 1 3.79 0.02 . 1 . . . A 79 LEU HA . 19718 1 577 . 1 1 79 79 LEU HB2 H 1 1.53 0.02 . 2 . . . A 79 LEU HB2 . 19718 1 578 . 1 1 79 79 LEU HB3 H 1 1.43 0.02 . 2 . . . A 79 LEU HB3 . 19718 1 579 . 1 1 79 79 LEU HG H 1 1.46 0.02 . 1 . . . A 79 LEU HG . 19718 1 580 . 1 1 79 79 LEU C C 13 176.7 0.3 . 1 . . . A 79 LEU C . 19718 1 581 . 1 1 79 79 LEU CA C 13 56.7 0.3 . 1 . . . A 79 LEU CA . 19718 1 582 . 1 1 79 79 LEU CB C 13 42.6 0.3 . 1 . . . A 79 LEU CB . 19718 1 583 . 1 1 79 79 LEU CG C 13 26.4 0.3 . 1 . . . A 79 LEU CG . 19718 1 584 . 1 1 79 79 LEU CD1 C 13 24.8 0.3 . 1 . . . A 79 LEU CD1 . 19718 1 585 . 1 1 79 79 LEU CD2 C 13 23.5 0.3 . 1 . . . A 79 LEU CD2 . 19718 1 586 . 1 1 79 79 LEU N N 15 119.3 0.3 . 1 . . . A 79 LEU N . 19718 1 587 . 1 1 80 80 THR H H 1 9.24 0.02 . 1 . . . A 80 THR H . 19718 1 588 . 1 1 80 80 THR HA H 1 4.86 0.02 . 1 . . . A 80 THR HA . 19718 1 589 . 1 1 80 80 THR HB H 1 4.35 0.02 . 1 . . . A 80 THR HB . 19718 1 590 . 1 1 80 80 THR C C 13 176.0 0.3 . 1 . . . A 80 THR C . 19718 1 591 . 1 1 80 80 THR CA C 13 60.3 0.3 . 1 . . . A 80 THR CA . 19718 1 592 . 1 1 80 80 THR CB C 13 73.7 0.3 . 1 . . . A 80 THR CB . 19718 1 593 . 1 1 80 80 THR CG2 C 13 21.7 0.3 . 1 . . . A 80 THR CG2 . 19718 1 594 . 1 1 80 80 THR N N 15 118.5 0.3 . 1 . . . A 80 THR N . 19718 1 595 . 1 1 81 81 GLU H H 1 9.02 0.02 . 1 . . . A 81 GLU H . 19718 1 596 . 1 1 81 81 GLU HA H 1 4.11 0.02 . 1 . . . A 81 GLU HA . 19718 1 597 . 1 1 81 81 GLU HB2 H 1 1.92 0.02 . 2 . . . A 81 GLU HB2 . 19718 1 598 . 1 1 81 81 GLU HB3 H 1 1.99 0.02 . 2 . . . A 81 GLU HB3 . 19718 1 599 . 1 1 81 81 GLU HG2 H 1 2.25 0.02 . 2 . . . A 81 GLU HG2 . 19718 1 600 . 1 1 81 81 GLU HG3 H 1 2.18 0.02 . 2 . . . A 81 GLU HG3 . 19718 1 601 . 1 1 81 81 GLU C C 13 176.6 0.3 . 1 . . . A 81 GLU C . 19718 1 602 . 1 1 81 81 GLU CA C 13 58.1 0.3 . 1 . . . A 81 GLU CA . 19718 1 603 . 1 1 81 81 GLU CB C 13 29.4 0.3 . 1 . . . A 81 GLU CB . 19718 1 604 . 1 1 81 81 GLU CG C 13 36.4 0.3 . 1 . . . A 81 GLU CG . 19718 1 605 . 1 1 81 81 GLU N N 15 118.0 0.3 . 1 . . . A 81 GLU N . 19718 1 606 . 1 1 82 82 THR H H 1 7.63 0.02 . 1 . . . A 82 THR H . 19718 1 607 . 1 1 82 82 THR HA H 1 3.95 0.02 . 1 . . . A 82 THR HA . 19718 1 608 . 1 1 82 82 THR HB H 1 4.35 0.02 . 1 . . . A 82 THR HB . 19718 1 609 . 1 1 82 82 THR C C 13 174.4 0.3 . 1 . . . A 82 THR C . 19718 1 610 . 1 1 82 82 THR CA C 13 59.5 0.3 . 1 . . . A 82 THR CA . 19718 1 611 . 1 1 82 82 THR CB C 13 66.5 0.3 . 1 . . . A 82 THR CB . 19718 1 612 . 1 1 82 82 THR CG2 C 13 21.3 0.3 . 1 . . . A 82 THR CG2 . 19718 1 613 . 1 1 82 82 THR N N 15 106.4 0.3 . 1 . . . A 82 THR N . 19718 1 614 . 1 1 83 83 SER H H 1 6.93 0.02 . 1 . . . A 83 SER H . 19718 1 615 . 1 1 83 83 SER HA H 1 5.08 0.02 . 1 . . . A 83 SER HA . 19718 1 616 . 1 1 83 83 SER HB2 H 1 4.01 0.02 . 2 . . . A 83 SER HB2 . 19718 1 617 . 1 1 83 83 SER HB3 H 1 3.82 0.02 . 2 . . . A 83 SER HB3 . 19718 1 618 . 1 1 83 83 SER C C 13 173.6 0.3 . 1 . . . A 83 SER C . 19718 1 619 . 1 1 83 83 SER CA C 13 61.7 0.3 . 1 . . . A 83 SER CA . 19718 1 620 . 1 1 83 83 SER CB C 13 64.4 0.3 . 1 . . . A 83 SER CB . 19718 1 621 . 1 1 83 83 SER N N 15 121.5 0.3 . 1 . . . A 83 SER N . 19718 1 622 . 1 1 84 84 ARG H H 1 9.28 0.02 . 1 . . . A 84 ARG H . 19718 1 623 . 1 1 84 84 ARG HA H 1 4.87 0.02 . 1 . . . A 84 ARG HA . 19718 1 624 . 1 1 84 84 ARG HB2 H 1 1.26 0.02 . 2 . . . A 84 ARG HB2 . 19718 1 625 . 1 1 84 84 ARG HB3 H 1 1.95 0.02 . 2 . . . A 84 ARG HB3 . 19718 1 626 . 1 1 84 84 ARG HG2 H 1 1.62 0.02 . 2 . . . A 84 ARG HG2 . 19718 1 627 . 1 1 84 84 ARG HG3 H 1 1.30 0.02 . 2 . . . A 84 ARG HG3 . 19718 1 628 . 1 1 84 84 ARG HD2 H 1 3.66 0.02 . 2 . . . A 84 ARG HD2 . 19718 1 629 . 1 1 84 84 ARG HD3 H 1 3.10 0.02 . 2 . . . A 84 ARG HD3 . 19718 1 630 . 1 1 84 84 ARG C C 13 175.1 0.3 . 1 . . . A 84 ARG C . 19718 1 631 . 1 1 84 84 ARG CA C 13 52.0 0.3 . 1 . . . A 84 ARG CA . 19718 1 632 . 1 1 84 84 ARG CB C 13 35.1 0.3 . 1 . . . A 84 ARG CB . 19718 1 633 . 1 1 84 84 ARG CG C 13 27.2 0.3 . 1 . . . A 84 ARG CG . 19718 1 634 . 1 1 84 84 ARG CD C 13 39.1 0.3 . 1 . . . A 84 ARG CD . 19718 1 635 . 1 1 84 84 ARG N N 15 119.3 0.3 . 1 . . . A 84 ARG N . 19718 1 636 . 1 1 88 88 GLN HA H 1 4.43 0.02 . 1 . . . A 88 GLN HA . 19718 1 637 . 1 1 88 88 GLN C C 13 175.2 0.3 . 1 . . . A 88 GLN C . 19718 1 638 . 1 1 88 88 GLN CA C 13 53.7 0.3 . 1 . . . A 88 GLN CA . 19718 1 639 . 1 1 88 88 GLN CB C 13 29.7 0.3 . 1 . . . A 88 GLN CB . 19718 1 640 . 1 1 90 90 LYS H H 1 8.33 0.02 . 1 . . . A 90 LYS H . 19718 1 641 . 1 1 90 90 LYS HA H 1 4.45 0.02 . 1 . . . A 90 LYS HA . 19718 1 642 . 1 1 90 90 LYS HB2 H 1 1.47 0.02 . 2 . . . A 90 LYS HB2 . 19718 1 643 . 1 1 90 90 LYS HB3 H 1 1.30 0.02 . 2 . . . A 90 LYS HB3 . 19718 1 644 . 1 1 90 90 LYS HG2 H 1 1.18 0.02 . 2 . . . A 90 LYS HG2 . 19718 1 645 . 1 1 90 90 LYS HG3 H 1 1.13 0.02 . 2 . . . A 90 LYS HG3 . 19718 1 646 . 1 1 90 90 LYS C C 13 176.2 0.3 . 1 . . . A 90 LYS C . 19718 1 647 . 1 1 90 90 LYS CA C 13 54.2 0.3 . 1 . . . A 90 LYS CA . 19718 1 648 . 1 1 90 90 LYS CB C 13 34.6 0.3 . 1 . . . A 90 LYS CB . 19718 1 649 . 1 1 90 90 LYS CG C 13 25.5 0.3 . 1 . . . A 90 LYS CG . 19718 1 650 . 1 1 90 90 LYS CD C 13 29.5 0.3 . 1 . . . A 90 LYS CD . 19718 1 651 . 1 1 90 90 LYS CE C 13 41.8 0.3 . 1 . . . A 90 LYS CE . 19718 1 652 . 1 1 90 90 LYS N N 15 123.7 0.3 . 1 . . . A 90 LYS N . 19718 1 653 . 1 1 91 91 MET H H 1 8.62 0.02 . 1 . . . A 91 MET H . 19718 1 654 . 1 1 91 91 MET HA H 1 4.33 0.02 . 1 . . . A 91 MET HA . 19718 1 655 . 1 1 91 91 MET HG2 H 1 2.41 0.02 . 2 . . . A 91 MET HG2 . 19718 1 656 . 1 1 91 91 MET HG3 H 1 2.27 0.02 . 2 . . . A 91 MET HG3 . 19718 1 657 . 1 1 91 91 MET C C 13 177.0 0.3 . 1 . . . A 91 MET C . 19718 1 658 . 1 1 91 91 MET CA C 13 54.5 0.3 . 1 . . . A 91 MET CA . 19718 1 659 . 1 1 91 91 MET CB C 13 29.9 0.3 . 1 . . . A 91 MET CB . 19718 1 660 . 1 1 91 91 MET CG C 13 31.8 0.3 . 1 . . . A 91 MET CG . 19718 1 661 . 1 1 91 91 MET N N 15 118.2 0.3 . 1 . . . A 91 MET N . 19718 1 662 . 1 1 92 92 SER H H 1 6.97 0.02 . 1 . . . A 92 SER H . 19718 1 663 . 1 1 92 92 SER HA H 1 4.61 0.02 . 1 . . . A 92 SER HA . 19718 1 664 . 1 1 92 92 SER HB2 H 1 4.14 0.02 . 2 . . . A 92 SER HB2 . 19718 1 665 . 1 1 92 92 SER HB3 H 1 3.76 0.02 . 2 . . . A 92 SER HB3 . 19718 1 666 . 1 1 92 92 SER C C 13 174.0 0.3 . 1 . . . A 92 SER C . 19718 1 667 . 1 1 92 92 SER CA C 13 56.7 0.3 . 1 . . . A 92 SER CA . 19718 1 668 . 1 1 92 92 SER CB C 13 66.4 0.3 . 1 . . . A 92 SER CB . 19718 1 669 . 1 1 92 92 SER N N 15 117.0 0.3 . 1 . . . A 92 SER N . 19718 1 670 . 1 1 93 93 LYS H H 1 9.26 0.02 . 1 . . . A 93 LYS H . 19718 1 671 . 1 1 93 93 LYS HA H 1 3.97 0.02 . 1 . . . A 93 LYS HA . 19718 1 672 . 1 1 93 93 LYS HB2 H 1 1.87 0.02 . 2 . . . A 93 LYS HB2 . 19718 1 673 . 1 1 93 93 LYS HB3 H 1 1.76 0.02 . 2 . . . A 93 LYS HB3 . 19718 1 674 . 1 1 93 93 LYS HG2 H 1 1.44 0.02 . 2 . . . A 93 LYS HG2 . 19718 1 675 . 1 1 93 93 LYS HG3 H 1 1.33 0.02 . 2 . . . A 93 LYS HG3 . 19718 1 676 . 1 1 93 93 LYS HE2 H 1 2.98 0.02 . 2 . . . A 93 LYS HE2 . 19718 1 677 . 1 1 93 93 LYS HE3 H 1 3.08 0.02 . 2 . . . A 93 LYS HE3 . 19718 1 678 . 1 1 93 93 LYS C C 13 177.9 0.3 . 1 . . . A 93 LYS C . 19718 1 679 . 1 1 93 93 LYS CA C 13 59.4 0.3 . 1 . . . A 93 LYS CA . 19718 1 680 . 1 1 93 93 LYS CB C 13 31.8 0.3 . 1 . . . A 93 LYS CB . 19718 1 681 . 1 1 93 93 LYS CG C 13 26.6 0.3 . 1 . . . A 93 LYS CG . 19718 1 682 . 1 1 93 93 LYS CD C 13 29.6 0.3 . 1 . . . A 93 LYS CD . 19718 1 683 . 1 1 93 93 LYS CE C 13 42.4 0.3 . 1 . . . A 93 LYS CE . 19718 1 684 . 1 1 93 93 LYS N N 15 121.7 0.3 . 1 . . . A 93 LYS N . 19718 1 685 . 1 1 94 94 ASP H H 1 8.02 0.02 . 1 . . . A 94 ASP H . 19718 1 686 . 1 1 94 94 ASP HA H 1 4.36 0.02 . 1 . . . A 94 ASP HA . 19718 1 687 . 1 1 94 94 ASP HB2 H 1 2.49 0.02 . 2 . . . A 94 ASP HB2 . 19718 1 688 . 1 1 94 94 ASP HB3 H 1 2.70 0.02 . 2 . . . A 94 ASP HB3 . 19718 1 689 . 1 1 94 94 ASP C C 13 177.0 0.3 . 1 . . . A 94 ASP C . 19718 1 690 . 1 1 94 94 ASP CA C 13 56.4 0.3 . 1 . . . A 94 ASP CA . 19718 1 691 . 1 1 94 94 ASP CB C 13 40.6 0.3 . 1 . . . A 94 ASP CB . 19718 1 692 . 1 1 94 94 ASP N N 15 116.7 0.3 . 1 . . . A 94 ASP N . 19718 1 693 . 1 1 95 95 ILE H H 1 7.24 0.02 . 1 . . . A 95 ILE H . 19718 1 694 . 1 1 95 95 ILE HA H 1 4.66 0.02 . 1 . . . A 95 ILE HA . 19718 1 695 . 1 1 95 95 ILE HB H 1 2.26 0.02 . 1 . . . A 95 ILE HB . 19718 1 696 . 1 1 95 95 ILE HG12 H 1 1.19 0.02 . 2 . . . A 95 ILE HG12 . 19718 1 697 . 1 1 95 95 ILE HG13 H 1 1.47 0.02 . 2 . . . A 95 ILE HG13 . 19718 1 698 . 1 1 95 95 ILE C C 13 173.3 0.3 . 1 . . . A 95 ILE C . 19718 1 699 . 1 1 95 95 ILE CA C 13 60.0 0.3 . 1 . . . A 95 ILE CA . 19718 1 700 . 1 1 95 95 ILE CB C 13 37.9 0.3 . 1 . . . A 95 ILE CB . 19718 1 701 . 1 1 95 95 ILE CG1 C 13 25.7 0.3 . 1 . . . A 95 ILE CG1 . 19718 1 702 . 1 1 95 95 ILE CG2 C 13 17.7 0.3 . 1 . . . A 95 ILE CG2 . 19718 1 703 . 1 1 95 95 ILE CD1 C 13 14.9 0.3 . 1 . . . A 95 ILE CD1 . 19718 1 704 . 1 1 95 95 ILE N N 15 109.0 0.3 . 1 . . . A 95 ILE N . 19718 1 705 . 1 1 96 96 ASP H H 1 6.95 0.02 . 1 . . . A 96 ASP H . 19718 1 706 . 1 1 96 96 ASP HA H 1 4.18 0.02 . 1 . . . A 96 ASP HA . 19718 1 707 . 1 1 96 96 ASP HB2 H 1 2.77 0.02 . 2 . . . A 96 ASP HB2 . 19718 1 708 . 1 1 96 96 ASP HB3 H 1 2.69 0.02 . 2 . . . A 96 ASP HB3 . 19718 1 709 . 1 1 96 96 ASP C C 13 177.6 0.3 . 1 . . . A 96 ASP C . 19718 1 710 . 1 1 96 96 ASP CA C 13 56.4 0.3 . 1 . . . A 96 ASP CA . 19718 1 711 . 1 1 96 96 ASP CB C 13 41.7 0.3 . 1 . . . A 96 ASP CB . 19718 1 712 . 1 1 96 96 ASP N N 15 119.8 0.3 . 1 . . . A 96 ASP N . 19718 1 713 . 1 1 97 97 GLY H H 1 9.21 0.02 . 1 . . . A 97 GLY H . 19718 1 714 . 1 1 97 97 GLY HA2 H 1 3.16 0.02 . 2 . . . A 97 GLY HA2 . 19718 1 715 . 1 1 97 97 GLY HA3 H 1 4.13 0.02 . 2 . . . A 97 GLY HA3 . 19718 1 716 . 1 1 97 97 GLY C C 13 173.2 0.3 . 1 . . . A 97 GLY C . 19718 1 717 . 1 1 97 97 GLY CA C 13 45.0 0.3 . 1 . . . A 97 GLY CA . 19718 1 718 . 1 1 97 97 GLY N N 15 118.5 0.3 . 1 . . . A 97 GLY N . 19718 1 719 . 1 1 98 98 ILE H H 1 7.66 0.02 . 1 . . . A 98 ILE H . 19718 1 720 . 1 1 98 98 ILE HA H 1 4.60 0.02 . 1 . . . A 98 ILE HA . 19718 1 721 . 1 1 98 98 ILE HB H 1 1.74 0.02 . 1 . . . A 98 ILE HB . 19718 1 722 . 1 1 98 98 ILE HG12 H 1 1.29 0.02 . 2 . . . A 98 ILE HG12 . 19718 1 723 . 1 1 98 98 ILE HG13 H 1 0.92 0.02 . 2 . . . A 98 ILE HG13 . 19718 1 724 . 1 1 98 98 ILE CA C 13 61.3 0.3 . 1 . . . A 98 ILE CA . 19718 1 725 . 1 1 98 98 ILE CB C 13 37.4 0.3 . 1 . . . A 98 ILE CB . 19718 1 726 . 1 1 98 98 ILE CG1 C 13 27.7 0.3 . 1 . . . A 98 ILE CG1 . 19718 1 727 . 1 1 98 98 ILE CG2 C 13 17.8 0.3 . 1 . . . A 98 ILE CG2 . 19718 1 728 . 1 1 98 98 ILE CD1 C 13 13.6 0.3 . 1 . . . A 98 ILE CD1 . 19718 1 729 . 1 1 98 98 ILE N N 15 121.3 0.3 . 1 . . . A 98 ILE N . 19718 1 730 . 1 1 99 99 ARG HA H 1 5.35 0.02 . 1 . . . A 99 ARG HA . 19718 1 731 . 1 1 99 99 ARG HB2 H 1 1.51 0.02 . 2 . . . A 99 ARG HB2 . 19718 1 732 . 1 1 99 99 ARG HB3 H 1 1.57 0.02 . 2 . . . A 99 ARG HB3 . 19718 1 733 . 1 1 99 99 ARG HG2 H 1 1.46 0.02 . 2 . . . A 99 ARG HG2 . 19718 1 734 . 1 1 99 99 ARG HG3 H 1 1.26 0.02 . 2 . . . A 99 ARG HG3 . 19718 1 735 . 1 1 99 99 ARG C C 13 174.9 0.3 . 1 . . . A 99 ARG C . 19718 1 736 . 1 1 99 99 ARG CA C 13 52.8 0.3 . 1 . . . A 99 ARG CA . 19718 1 737 . 1 1 99 99 ARG CB C 13 33.2 0.3 . 1 . . . A 99 ARG CB . 19718 1 738 . 1 1 99 99 ARG CG C 13 26.8 0.3 . 1 . . . A 99 ARG CG . 19718 1 739 . 1 1 99 99 ARG CD C 13 43.9 0.3 . 1 . . . A 99 ARG CD . 19718 1 740 . 1 1 100 100 VAL H H 1 8.44 0.02 . 1 . . . A 100 VAL H . 19718 1 741 . 1 1 100 100 VAL HA H 1 4.82 0.02 . 1 . . . A 100 VAL HA . 19718 1 742 . 1 1 100 100 VAL HB H 1 1.60 0.02 . 1 . . . A 100 VAL HB . 19718 1 743 . 1 1 100 100 VAL C C 13 172.3 0.3 . 1 . . . A 100 VAL C . 19718 1 744 . 1 1 100 100 VAL CA C 13 57.9 0.3 . 1 . . . A 100 VAL CA . 19718 1 745 . 1 1 100 100 VAL CB C 13 35.0 0.3 . 1 . . . A 100 VAL CB . 19718 1 746 . 1 1 100 100 VAL CG1 C 13 22.6 0.3 . 1 . . . A 100 VAL CG1 . 19718 1 747 . 1 1 100 100 VAL CG2 C 13 19.0 0.3 . 1 . . . A 100 VAL CG2 . 19718 1 748 . 1 1 100 100 VAL N N 15 114.9 0.3 . 1 . . . A 100 VAL N . 19718 1 749 . 1 1 101 101 ALA H H 1 9.04 0.02 . 1 . . . A 101 ALA H . 19718 1 750 . 1 1 101 101 ALA HA H 1 5.31 0.02 . 1 . . . A 101 ALA HA . 19718 1 751 . 1 1 101 101 ALA C C 13 177.1 0.3 . 1 . . . A 101 ALA C . 19718 1 752 . 1 1 101 101 ALA CA C 13 49.5 0.3 . 1 . . . A 101 ALA CA . 19718 1 753 . 1 1 101 101 ALA CB C 13 21.5 0.3 . 1 . . . A 101 ALA CB . 19718 1 754 . 1 1 101 101 ALA N N 15 123.4 0.3 . 1 . . . A 101 ALA N . 19718 1 755 . 1 1 102 102 LEU H H 1 8.26 0.02 . 1 . . . A 102 LEU H . 19718 1 756 . 1 1 102 102 LEU HA H 1 4.57 0.02 . 1 . . . A 102 LEU HA . 19718 1 757 . 1 1 102 102 LEU HB2 H 1 1.75 0.02 . 2 . . . A 102 LEU HB2 . 19718 1 758 . 1 1 102 102 LEU HB3 H 1 1.89 0.02 . 2 . . . A 102 LEU HB3 . 19718 1 759 . 1 1 102 102 LEU HG H 1 1.69 0.02 . 1 . . . A 102 LEU HG . 19718 1 760 . 1 1 102 102 LEU CA C 13 54.9 0.3 . 1 . . . A 102 LEU CA . 19718 1 761 . 1 1 102 102 LEU CB C 13 40.6 0.3 . 1 . . . A 102 LEU CB . 19718 1 762 . 1 1 102 102 LEU CG C 13 28.4 0.3 . 1 . . . A 102 LEU CG . 19718 1 763 . 1 1 102 102 LEU CD1 C 13 24.8 0.3 . 1 . . . A 102 LEU CD1 . 19718 1 764 . 1 1 102 102 LEU CD2 C 13 23.5 0.3 . 1 . . . A 102 LEU CD2 . 19718 1 765 . 1 1 102 102 LEU N N 15 120.6 0.3 . 1 . . . A 102 LEU N . 19718 1 766 . 1 1 112 112 ASN HA H 1 4.58 0.02 . 1 . . . A 112 ASN HA . 19718 1 767 . 1 1 112 112 ASN HB2 H 1 2.75 0.02 . 2 . . . A 112 ASN HB2 . 19718 1 768 . 1 1 112 112 ASN HB3 H 1 2.67 0.02 . 2 . . . A 112 ASN HB3 . 19718 1 769 . 1 1 112 112 ASN C C 13 174.6 0.3 . 1 . . . A 112 ASN C . 19718 1 770 . 1 1 112 112 ASN CA C 13 53.1 0.3 . 1 . . . A 112 ASN CA . 19718 1 771 . 1 1 112 112 ASN CB C 13 39.4 0.3 . 1 . . . A 112 ASN CB . 19718 1 772 . 1 1 113 113 ASP H H 1 8.04 0.02 . 1 . . . A 113 ASP H . 19718 1 773 . 1 1 113 113 ASP HA H 1 4.44 0.02 . 1 . . . A 113 ASP HA . 19718 1 774 . 1 1 113 113 ASP HB2 H 1 2.40 0.02 . 2 . . . A 113 ASP HB2 . 19718 1 775 . 1 1 113 113 ASP HB3 H 1 2.61 0.02 . 2 . . . A 113 ASP HB3 . 19718 1 776 . 1 1 113 113 ASP C C 13 175.7 0.3 . 1 . . . A 113 ASP C . 19718 1 777 . 1 1 113 113 ASP CA C 13 54.3 0.3 . 1 . . . A 113 ASP CA . 19718 1 778 . 1 1 113 113 ASP CB C 13 40.8 0.3 . 1 . . . A 113 ASP CB . 19718 1 779 . 1 1 113 113 ASP N N 15 120.3 0.3 . 1 . . . A 113 ASP N . 19718 1 780 . 1 1 114 114 PHE H H 1 8.11 0.02 . 1 . . . A 114 PHE H . 19718 1 781 . 1 1 114 114 PHE HA H 1 4.61 0.02 . 1 . . . A 114 PHE HA . 19718 1 782 . 1 1 114 114 PHE HB2 H 1 3.16 0.02 . 2 . . . A 114 PHE HB2 . 19718 1 783 . 1 1 114 114 PHE HB3 H 1 2.91 0.02 . 2 . . . A 114 PHE HB3 . 19718 1 784 . 1 1 114 114 PHE C C 13 174.9 0.3 . 1 . . . A 114 PHE C . 19718 1 785 . 1 1 114 114 PHE CA C 13 57.6 0.3 . 1 . . . A 114 PHE CA . 19718 1 786 . 1 1 114 114 PHE CB C 13 39.2 0.3 . 1 . . . A 114 PHE CB . 19718 1 787 . 1 1 114 114 PHE N N 15 120.1 0.3 . 1 . . . A 114 PHE N . 19718 1 788 . 1 1 115 115 SER H H 1 7.78 0.02 . 1 . . . A 115 SER H . 19718 1 789 . 1 1 115 115 SER HA H 1 4.15 0.02 . 1 . . . A 115 SER HA . 19718 1 790 . 1 1 115 115 SER CA C 13 60.2 0.3 . 1 . . . A 115 SER CA . 19718 1 791 . 1 1 115 115 SER CB C 13 64.7 0.3 . 1 . . . A 115 SER CB . 19718 1 792 . 1 1 115 115 SER N N 15 122.5 0.3 . 1 . . . A 115 SER N . 19718 1 stop_ save_