data_17777 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17777 _Entry.Title ; Solution structure of the N-terminal domain of the Shigella type III secretion protein MxiG ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-07-11 _Entry.Accession_date 2011-07-11 _Entry.Last_release_date . _Entry.Original_release_date . _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 Melanie McDowell . A. . 17777 2 S. Johnson . . . 17777 3 J. Deane . E. . 17777 4 J. Mcdonnell . M. . 17777 5 S. Lea . M. . 17777 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . McDowellGroup . 17777 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'basal body structural component' . 17777 'BASAL B STRUCTURAL COMPONENT' . 17777 'forkhead associated domain' . 17777 'inner membrane' . 17777 mxig . 17777 PATHOGENESIS . 17777 plasmid . 17777 'PROTEIN BINDING' . 17777 'Shigella flexneri' . 17777 t3ss . 17777 transport . 17777 'type III secretion' . 17777 virulence . 17777 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17777 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 148 17777 '15N chemical shifts' 98 17777 '1H chemical shifts' 588 17777 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 2 . . 2012-02-15 2011-07-11 update BMRB 'update entry citation' 17777 1 . . 2011-08-03 2011-07-11 original author 'original release' 17777 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17777 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21733840 _Citation.Full_citation . _Citation.Title 'Structural and functional studies on the N-terminal domain of the Shigella type III secretion protein MxiG.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 286 _Citation.Journal_issue 35 _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 30606 _Citation.Page_last 30614 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Melanie McDowell . A. . 17777 1 2 Steven Johnson . . . 17777 1 3 Janet Deane . E. . 17777 1 4 Martin Cheung . . . 17777 1 5 'A. Dorothea' Roehrich . . . 17777 1 6 Ariel Blocker . J. . 17777 1 7 James McDonnell . M. . 17777 1 8 Susan Lea . M. . 17777 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17777 _Assembly.ID 1 _Assembly.Name 'Solution structure of the N-terminal domain of the Shigella type III secretion protein MxiG' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 12147.3457 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'PROTEIN MXIG' 1 $PROTEIN_MXIG A . yes native no no . . . 17777 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PROTEIN_MXIG _Entity.Sf_category entity _Entity.Sf_framecode PROTEIN_MXIG _Entity.Entry_ID 17777 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PROTEIN_MXIG _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 ; NSNLAPFRLLVKLTNGVGDE FPLYYGNNLIVLGRTIETLE FGNDNFPENIIPVTDSKSDG IIYLTISKDNICQFSDEKGE QIDINSQFNSFEYDGISFHL KNMREDK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'N-terminal forkhead associated domain, residues 6-112' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12147.3457 _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 yes UNP MXIG_SHIFL . P0A221 . . . . . . . . . . . . . . 17777 1 2 no PDB 2XXS . "Solution Structure Of The N-Terminal Domain Of The Shigella Type Iii Secretion Protein Mxig" . . . . . 100.00 107 100.00 100.00 1.46e-69 . . . . 17777 1 3 no PDB 4A4Y . "Structure Of The Cytosolic Domain Of The Shigella T3ss Component Mxig" . . . . . 100.00 146 100.00 100.00 2.61e-70 . . . . 17777 1 4 no DBJ BAA09145 . "ORF5 [Shigella sonnei]" . . . . . 100.00 371 100.00 100.00 1.02e-67 . . . . 17777 1 5 no EMBL CAA88822 . "MxiG [Shigella flexneri 5a str. M90T]" . . . . . 100.00 371 100.00 100.00 1.02e-67 . . . . 17777 1 6 no EMBL CAC05811 . "MxiG, component of the Mxi-Spa secretion machinery, contains one transmembrane segment [Shigella flexneri 5a str. M90T]" . . . . . 100.00 371 100.00 100.00 1.02e-67 . . . . 17777 1 7 no EMBL CEP57538 . "MxiG [Shigella flexneri 2a]" . . . . . 100.00 371 100.00 100.00 1.02e-67 . . . . 17777 1 8 no EMBL CSE38521 . "MxiG [Shigella sonnei]" . . . . . 100.00 371 100.00 100.00 1.02e-67 . . . . 17777 1 9 no EMBL CSE65222 . "MxiG [Shigella sonnei]" . . . . . 100.00 371 100.00 100.00 1.02e-67 . . . . 17777 1 10 no GB AAK18455 . "Type III secretion protein [Shigella flexneri 5a str. M90T]" . . . . . 100.00 371 100.00 100.00 1.02e-67 . . . . 17777 1 11 no GB AAL72329 . "MxiG, component of the Mxi-Spa secretion machinery, contains one transmembrane segment [Shigella flexneri 2a str. 301]" . . . . . 100.00 371 100.00 100.00 1.02e-67 . . . . 17777 1 12 no GB AAZ91118 . "MxiG [Shigella sonnei Ss046]" . . . . . 100.00 371 100.00 100.00 1.02e-67 . . . . 17777 1 13 no GB ABB64687 . "MxiG [Shigella dysenteriae Sd197]" . . . . . 100.00 371 100.00 100.00 1.29e-67 . . . . 17777 1 14 no GB ADA76874 . "MxiG, component of the Mxi-Spa secretion machinery, contains one transmembrane segment [Shigella flexneri 2002017]" . . . . . 100.00 371 100.00 100.00 1.02e-67 . . . . 17777 1 15 no REF NP_085299 . "Type III secretion protein [Shigella flexneri 5a str. M90T]" . . . . . 100.00 371 100.00 100.00 1.02e-67 . . . . 17777 1 16 no REF NP_858269 . "MxiG protein [Shigella flexneri 2a str. 301]" . . . . . 100.00 371 100.00 100.00 1.02e-67 . . . . 17777 1 17 no REF WP_001287353 . "MULTISPECIES: protein MxiG [Shigella]" . . . . . 100.00 371 100.00 100.00 1.02e-67 . . . . 17777 1 18 no REF WP_001287354 . "hypothetical protein [Shigella sonnei]" . . . . . 100.00 136 100.00 100.00 1.21e-69 . . . . 17777 1 19 no REF WP_001287355 . "protein mxiG [Shigella dysenteriae]" . . . . . 100.00 371 100.00 100.00 1.29e-67 . . . . 17777 1 20 no SP P0A221 . "RecName: Full=Protein MxiG" . . . . . 100.00 371 100.00 100.00 1.02e-67 . . . . 17777 1 21 no SP P0A222 . "RecName: Full=Protein MxiG [Shigella sonnei]" . . . . . 100.00 371 100.00 100.00 1.02e-67 . . . . 17777 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 . ASN . 17777 1 2 . SER . 17777 1 3 . ASN . 17777 1 4 . LEU . 17777 1 5 . ALA . 17777 1 6 . PRO . 17777 1 7 . PHE . 17777 1 8 . ARG . 17777 1 9 . LEU . 17777 1 10 . LEU . 17777 1 11 . VAL . 17777 1 12 . LYS . 17777 1 13 . LEU . 17777 1 14 . THR . 17777 1 15 . ASN . 17777 1 16 . GLY . 17777 1 17 . VAL . 17777 1 18 . GLY . 17777 1 19 . ASP . 17777 1 20 . GLU . 17777 1 21 . PHE . 17777 1 22 . PRO . 17777 1 23 . LEU . 17777 1 24 . TYR . 17777 1 25 . TYR . 17777 1 26 . GLY . 17777 1 27 . ASN . 17777 1 28 . ASN . 17777 1 29 . LEU . 17777 1 30 . ILE . 17777 1 31 . VAL . 17777 1 32 . LEU . 17777 1 33 . GLY . 17777 1 34 . ARG . 17777 1 35 . THR . 17777 1 36 . ILE . 17777 1 37 . GLU . 17777 1 38 . THR . 17777 1 39 . LEU . 17777 1 40 . GLU . 17777 1 41 . PHE . 17777 1 42 . GLY . 17777 1 43 . ASN . 17777 1 44 . ASP . 17777 1 45 . ASN . 17777 1 46 . PHE . 17777 1 47 . PRO . 17777 1 48 . GLU . 17777 1 49 . ASN . 17777 1 50 . ILE . 17777 1 51 . ILE . 17777 1 52 . PRO . 17777 1 53 . VAL . 17777 1 54 . THR . 17777 1 55 . ASP . 17777 1 56 . SER . 17777 1 57 . LYS . 17777 1 58 . SER . 17777 1 59 . ASP . 17777 1 60 . GLY . 17777 1 61 . ILE . 17777 1 62 . ILE . 17777 1 63 . TYR . 17777 1 64 . LEU . 17777 1 65 . THR . 17777 1 66 . ILE . 17777 1 67 . SER . 17777 1 68 . LYS . 17777 1 69 . ASP . 17777 1 70 . ASN . 17777 1 71 . ILE . 17777 1 72 . CYS . 17777 1 73 . GLN . 17777 1 74 . PHE . 17777 1 75 . SER . 17777 1 76 . ASP . 17777 1 77 . GLU . 17777 1 78 . LYS . 17777 1 79 . GLY . 17777 1 80 . GLU . 17777 1 81 . GLN . 17777 1 82 . ILE . 17777 1 83 . ASP . 17777 1 84 . ILE . 17777 1 85 . ASN . 17777 1 86 . SER . 17777 1 87 . GLN . 17777 1 88 . PHE . 17777 1 89 . ASN . 17777 1 90 . SER . 17777 1 91 . PHE . 17777 1 92 . GLU . 17777 1 93 . TYR . 17777 1 94 . ASP . 17777 1 95 . GLY . 17777 1 96 . ILE . 17777 1 97 . SER . 17777 1 98 . PHE . 17777 1 99 . HIS . 17777 1 100 . LEU . 17777 1 101 . LYS . 17777 1 102 . ASN . 17777 1 103 . MET . 17777 1 104 . ARG . 17777 1 105 . GLU . 17777 1 106 . ASP . 17777 1 107 . LYS . 17777 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 . ASN 1 1 17777 1 . SER 2 2 17777 1 . ASN 3 3 17777 1 . LEU 4 4 17777 1 . ALA 5 5 17777 1 . PRO 6 6 17777 1 . PHE 7 7 17777 1 . ARG 8 8 17777 1 . LEU 9 9 17777 1 . LEU 10 10 17777 1 . VAL 11 11 17777 1 . LYS 12 12 17777 1 . LEU 13 13 17777 1 . THR 14 14 17777 1 . ASN 15 15 17777 1 . GLY 16 16 17777 1 . VAL 17 17 17777 1 . GLY 18 18 17777 1 . ASP 19 19 17777 1 . GLU 20 20 17777 1 . PHE 21 21 17777 1 . PRO 22 22 17777 1 . LEU 23 23 17777 1 . TYR 24 24 17777 1 . TYR 25 25 17777 1 . GLY 26 26 17777 1 . ASN 27 27 17777 1 . ASN 28 28 17777 1 . LEU 29 29 17777 1 . ILE 30 30 17777 1 . VAL 31 31 17777 1 . LEU 32 32 17777 1 . GLY 33 33 17777 1 . ARG 34 34 17777 1 . THR 35 35 17777 1 . ILE 36 36 17777 1 . GLU 37 37 17777 1 . THR 38 38 17777 1 . LEU 39 39 17777 1 . GLU 40 40 17777 1 . PHE 41 41 17777 1 . GLY 42 42 17777 1 . ASN 43 43 17777 1 . ASP 44 44 17777 1 . ASN 45 45 17777 1 . PHE 46 46 17777 1 . PRO 47 47 17777 1 . GLU 48 48 17777 1 . ASN 49 49 17777 1 . ILE 50 50 17777 1 . ILE 51 51 17777 1 . PRO 52 52 17777 1 . VAL 53 53 17777 1 . THR 54 54 17777 1 . ASP 55 55 17777 1 . SER 56 56 17777 1 . LYS 57 57 17777 1 . SER 58 58 17777 1 . ASP 59 59 17777 1 . GLY 60 60 17777 1 . ILE 61 61 17777 1 . ILE 62 62 17777 1 . TYR 63 63 17777 1 . LEU 64 64 17777 1 . THR 65 65 17777 1 . ILE 66 66 17777 1 . SER 67 67 17777 1 . LYS 68 68 17777 1 . ASP 69 69 17777 1 . ASN 70 70 17777 1 . ILE 71 71 17777 1 . CYS 72 72 17777 1 . GLN 73 73 17777 1 . PHE 74 74 17777 1 . SER 75 75 17777 1 . ASP 76 76 17777 1 . GLU 77 77 17777 1 . LYS 78 78 17777 1 . GLY 79 79 17777 1 . GLU 80 80 17777 1 . GLN 81 81 17777 1 . ILE 82 82 17777 1 . ASP 83 83 17777 1 . ILE 84 84 17777 1 . ASN 85 85 17777 1 . SER 86 86 17777 1 . GLN 87 87 17777 1 . PHE 88 88 17777 1 . ASN 89 89 17777 1 . SER 90 90 17777 1 . PHE 91 91 17777 1 . GLU 92 92 17777 1 . TYR 93 93 17777 1 . ASP 94 94 17777 1 . GLY 95 95 17777 1 . ILE 96 96 17777 1 . SER 97 97 17777 1 . PHE 98 98 17777 1 . HIS 99 99 17777 1 . LEU 100 100 17777 1 . LYS 101 101 17777 1 . ASN 102 102 17777 1 . MET 103 103 17777 1 . ARG 104 104 17777 1 . GLU 105 105 17777 1 . ASP 106 106 17777 1 . LYS 107 107 17777 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17777 _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 $PROTEIN_MXIG . 623 organism . 'Shigella flexneri' 'Shigella flexneri' . . Bacteria . Shigella flexneri 301 'serotype 2a' . . . . . . 700930 . . . . . . . . . . . . 17777 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 17777 _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 $PROTEIN_MXIG . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21(DE3) DE3 . . . . . . . . . . . n/a . . pET14b . . . . . . 17777 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17777 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '5.4mM MxiG N-terminal domain' _Sample.Aggregate_sample_number . _Sample.Solvent_system '25mM NaPi, 1mM DTT, 5% 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 'PROTEIN MXIG' '[U-13C; U-15N]' . . 1 $PROTEIN_MXIG . . 5.4 . . mM . . . . 17777 1 2 NaPi 'natural abundance' . . . . . . 25 . . mM . . . . 17777 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17777 1 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 17777 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [6.8], temp [298], pressure [0.0], ionStrength [0.0]' 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' 25 . mM 17777 1 pH 6.800 . pH 17777 1 pressure 1 . atm 17777 1 temperature 298.000 . K 17777 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 17777 _Software.ID 1 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID PDBE . . 17777 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17777 1 stop_ save_ save_DYANA-1.5 _Software.Sf_category software _Software.Sf_framecode DYANA-1.5 _Software.Entry_ID 17777 _Software.ID 2 _Software.Name DYANA-1.5 _Software.Version any _Software.Details 'REFINEMENT DETAILS CAN BE FOUND' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'P. Guntert, C. Mumenthaler, K. Wuthrich' . . 17777 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17777 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance-500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_Avance-500 _NMR_spectrometer.Entry_ID 17777 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17777 _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 Bruker_Avance-500 Bruker Avance . 500 . . . 17777 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 17777 _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 HN(CO)CA no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-500 . . . . . . . . . . . . . . . . 17777 1 2 CBCA(CO)NH no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-500 . . . . . . . . . . . . . . . . 17777 1 3 CBCANH no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-500 . . . . . . . . . . . . . . . . 17777 1 4 HNCO no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-500 . . . . . . . . . . . . . . . . 17777 1 5 CC(CO)NH no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-500 . . . . . . . . . . . . . . . . 17777 1 6 H(CCCO)NH no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-500 . . . . . . . . . . . . . . . . 17777 1 7 15N-NOESY-HSQC no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-500 . . . . . . . . . . . . . . . . 17777 1 8 13C-NOESY no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-500 . . . . . . . . . . . . . . . . 17777 1 9 CLEANEX-PM no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-500 . . . . . . . . . . . . . . . . 17777 1 10 'long-range HNCO' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-500 . . . . . . . . . . . . . . . . 17777 1 11 HNHA no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-500 . . . . . . . . . . . . . . . . 17777 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 17777 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $Bruker_Avance-500 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17777 _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 . . . . . . . . . 17777 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17777 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17777 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 17777 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 HN(CO)CA . . . 17777 1 2 CBCA(CO)NH . . . 17777 1 3 CBCANH . . . 17777 1 4 HNCO . . . 17777 1 5 CC(CO)NH . . . 17777 1 6 H(CCCO)NH . . . 17777 1 7 15N-NOESY-HSQC . . . 17777 1 8 13C-NOESY . . . 17777 1 9 CLEANEX-PM . . . 17777 1 10 'long-range HNCO' . . . 17777 1 11 HNHA . . . 17777 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 ASN HA H 1 5.053 0.007 . 1 . . . . 3 N HA . 17777 1 2 . 1 1 3 3 ASN HB2 H 1 3.126 0.000 . 2 . . . . 3 N HB2 . 17777 1 3 . 1 1 3 3 ASN HD21 H 1 7.677 0.000 . 2 . . . . 3 N HD21 . 17777 1 4 . 1 1 3 3 ASN HD22 H 1 6.981 0.000 . 2 . . . . 3 N HD22 . 17777 1 5 . 1 1 3 3 ASN CA C 13 50.262 0.000 . 1 . . . . 3 N CA . 17777 1 6 . 1 1 3 3 ASN CB C 13 36.748 0.000 . 1 . . . . 3 N CB . 17777 1 7 . 1 1 3 3 ASN ND2 N 15 113.393 0.044 . 1 . . . . 3 N ND2 . 17777 1 8 . 1 1 4 4 LEU H H 1 8.085 0.004 . 1 . . . . 4 L HN . 17777 1 9 . 1 1 4 4 LEU HA H 1 3.701 0.006 . 1 . . . . 4 L HA . 17777 1 10 . 1 1 4 4 LEU HB2 H 1 1.389 0.000 . 2 . . . . 4 L QB . 17777 1 11 . 1 1 4 4 LEU HB3 H 1 1.389 0.000 . 2 . . . . 4 L QB . 17777 1 12 . 1 1 4 4 LEU HG H 1 1.408 0.009 . 1 . . . . 4 L HG . 17777 1 13 . 1 1 4 4 LEU HD11 H 1 0.667 0.003 . . . . . . 4 L QD1 . 17777 1 14 . 1 1 4 4 LEU HD12 H 1 0.667 0.003 . . . . . . 4 L QD1 . 17777 1 15 . 1 1 4 4 LEU HD13 H 1 0.667 0.003 . . . . . . 4 L QD1 . 17777 1 16 . 1 1 4 4 LEU HD21 H 1 0.497 0.013 . . . . . . 4 L QD2 . 17777 1 17 . 1 1 4 4 LEU HD22 H 1 0.497 0.013 . . . . . . 4 L QD2 . 17777 1 18 . 1 1 4 4 LEU HD23 H 1 0.497 0.013 . . . . . . 4 L QD2 . 17777 1 19 . 1 1 4 4 LEU CA C 13 53.322 0.033 . 1 . . . . 4 L CA . 17777 1 20 . 1 1 4 4 LEU CD2 C 13 22.008 0.016 . 2 . . . . 4 L CD2 . 17777 1 21 . 1 1 4 4 LEU N N 15 123.725 0.000 . 1 . . . . 4 L N . 17777 1 22 . 1 1 5 5 ALA H H 1 8.586 0.001 . 1 . . . . 5 A HN . 17777 1 23 . 1 1 5 5 ALA HA H 1 4.143 0.003 . 1 . . . . 5 A HA . 17777 1 24 . 1 1 5 5 ALA HB1 H 1 0.448 0.007 . . . . . . 5 A QB . 17777 1 25 . 1 1 5 5 ALA HB2 H 1 0.448 0.007 . . . . . . 5 A QB . 17777 1 26 . 1 1 5 5 ALA HB3 H 1 0.448 0.007 . . . . . . 5 A QB . 17777 1 27 . 1 1 5 5 ALA CA C 13 46.141 0.056 . 1 . . . . 5 A CA . 17777 1 28 . 1 1 5 5 ALA CB C 13 15.938 0.135 . 1 . . . . 5 A CB . 17777 1 29 . 1 1 5 5 ALA N N 15 127.445 0.029 . 1 . . . . 5 A N . 17777 1 30 . 1 1 6 6 PRO HA H 1 4.528 0.007 . 1 . . . . 6 P HA . 17777 1 31 . 1 1 6 6 PRO HD2 H 1 3.082 0.002 . 2 . . . . 6 P HD2 . 17777 1 32 . 1 1 6 6 PRO HD3 H 1 3.575 0.003 . 2 . . . . 6 P HD3 . 17777 1 33 . 1 1 6 6 PRO CA C 13 60.348 0.000 . 1 . . . . 6 P CA . 17777 1 34 . 1 1 6 6 PRO CD C 13 47.726 0.041 . 1 . . . . 6 P CD . 17777 1 35 . 1 1 7 7 PHE H H 1 7.843 0.009 . 1 . . . . 7 F HN . 17777 1 36 . 1 1 7 7 PHE HA H 1 5.463 0.012 . 1 . . . . 7 F HA . 17777 1 37 . 1 1 7 7 PHE HB2 H 1 2.863 0.009 . 2 . . . . 7 F HB2 . 17777 1 38 . 1 1 7 7 PHE HB3 H 1 1.986 0.010 . 2 . . . . 7 F HB3 . 17777 1 39 . 1 1 7 7 PHE HD1 H 1 6.689 0.020 . . . . . . 7 F QD . 17777 1 40 . 1 1 7 7 PHE HD2 H 1 6.689 0.020 . . . . . . 7 F QD . 17777 1 41 . 1 1 7 7 PHE HE1 H 1 6.689 0.020 . . . . . . 7 F QE . 17777 1 42 . 1 1 7 7 PHE HE2 H 1 6.689 0.020 . . . . . . 7 F QE . 17777 1 43 . 1 1 7 7 PHE CA C 13 53.413 0.041 . 1 . . . . 7 F CA . 17777 1 44 . 1 1 7 7 PHE CB C 13 43.192 0.041 . 1 . . . . 7 F CB . 17777 1 45 . 1 1 7 7 PHE N N 15 117.027 0.009 . 1 . . . . 7 F N . 17777 1 46 . 1 1 8 8 ARG H H 1 8.935 0.001 . 1 . . . . 8 R HN . 17777 1 47 . 1 1 8 8 ARG HA H 1 4.659 0.017 . 1 . . . . 8 R HA . 17777 1 48 . 1 1 8 8 ARG CA C 13 52.104 0.000 . 1 . . . . 8 R CA . 17777 1 49 . 1 1 8 8 ARG N N 15 119.699 0.042 . 1 . . . . 8 R N . 17777 1 50 . 1 1 9 9 LEU H H 1 8.858 0.006 . 1 . . . . 9 L HN . 17777 1 51 . 1 1 9 9 LEU HA H 1 5.188 0.019 . 1 . . . . 9 L HA . 17777 1 52 . 1 1 9 9 LEU HB2 H 1 2.064 0.001 . 2 . . . . 9 L HB2 . 17777 1 53 . 1 1 9 9 LEU HB3 H 1 1.269 0.002 . 2 . . . . 9 L HB3 . 17777 1 54 . 1 1 9 9 LEU HD11 H 1 0.887 0.000 . . . . . . 9 L QD1 . 17777 1 55 . 1 1 9 9 LEU HD12 H 1 0.887 0.000 . . . . . . 9 L QD1 . 17777 1 56 . 1 1 9 9 LEU HD13 H 1 0.887 0.000 . . . . . . 9 L QD1 . 17777 1 57 . 1 1 9 9 LEU HD21 H 1 1.066 0.012 . . . . . . 9 L QD2 . 17777 1 58 . 1 1 9 9 LEU HD22 H 1 1.066 0.012 . . . . . . 9 L QD2 . 17777 1 59 . 1 1 9 9 LEU HD23 H 1 1.066 0.012 . . . . . . 9 L QD2 . 17777 1 60 . 1 1 9 9 LEU CA C 13 50.452 0.078 . 1 . . . . 9 L CA . 17777 1 61 . 1 1 9 9 LEU CB C 13 43.512 0.068 . 1 . . . . 9 L CB . 17777 1 62 . 1 1 9 9 LEU CD1 C 13 24.798 0.127 . 2 . . . . 9 L CD1 . 17777 1 63 . 1 1 9 9 LEU CD2 C 13 20.799 0.049 . 2 . . . . 9 L CD2 . 17777 1 64 . 1 1 9 9 LEU N N 15 122.094 0.035 . 1 . . . . 9 L N . 17777 1 65 . 1 1 10 10 LEU H H 1 9.508 0.014 . 1 . . . . 10 L HN . 17777 1 66 . 1 1 10 10 LEU HA H 1 5.146 0.010 . 1 . . . . 10 L HA . 17777 1 67 . 1 1 10 10 LEU HB2 H 1 1.881 0.004 . 2 . . . . 10 L HB2 . 17777 1 68 . 1 1 10 10 LEU HB3 H 1 1.491 0.009 . 2 . . . . 10 L HB3 . 17777 1 69 . 1 1 10 10 LEU HD11 H 1 0.762 0.018 . . . . . . 10 L QD1 . 17777 1 70 . 1 1 10 10 LEU HD12 H 1 0.762 0.018 . . . . . . 10 L QD1 . 17777 1 71 . 1 1 10 10 LEU HD13 H 1 0.762 0.018 . . . . . . 10 L QD1 . 17777 1 72 . 1 1 10 10 LEU HD21 H 1 0.726 0.036 . . . . . . 10 L QD2 . 17777 1 73 . 1 1 10 10 LEU HD22 H 1 0.726 0.036 . . . . . . 10 L QD2 . 17777 1 74 . 1 1 10 10 LEU HD23 H 1 0.726 0.036 . . . . . . 10 L QD2 . 17777 1 75 . 1 1 10 10 LEU CA C 13 51.775 0.000 . 1 . . . . 10 L CA . 17777 1 76 . 1 1 10 10 LEU CB C 13 41.123 0.049 . 1 . . . . 10 L CB . 17777 1 77 . 1 1 10 10 LEU CD1 C 13 22.606 0.000 . 2 . . . . 10 L CD1 . 17777 1 78 . 1 1 10 10 LEU N N 15 130.118 0.005 . 1 . . . . 10 L N . 17777 1 79 . 1 1 11 11 VAL H H 1 8.953 0.015 . 1 . . . . 11 V HN . 17777 1 80 . 1 1 11 11 VAL HA H 1 4.456 0.002 . 1 . . . . 11 V HA . 17777 1 81 . 1 1 11 11 VAL HB H 1 2.089 0.000 . 1 . . . . 11 V HB . 17777 1 82 . 1 1 11 11 VAL HG11 H 1 0.573 0.012 . . . . . . 11 V QG1 . 17777 1 83 . 1 1 11 11 VAL HG12 H 1 0.573 0.012 . . . . . . 11 V QG1 . 17777 1 84 . 1 1 11 11 VAL HG13 H 1 0.573 0.012 . . . . . . 11 V QG1 . 17777 1 85 . 1 1 11 11 VAL HG21 H 1 0.903 0.129 . . . . . . 11 V QG2 . 17777 1 86 . 1 1 11 11 VAL HG22 H 1 0.903 0.129 . . . . . . 11 V QG2 . 17777 1 87 . 1 1 11 11 VAL HG23 H 1 0.903 0.129 . . . . . . 11 V QG2 . 17777 1 88 . 1 1 11 11 VAL CA C 13 58.528 0.118 . 1 . . . . 11 V CA . 17777 1 89 . 1 1 11 11 VAL CB C 13 31.364 0.000 . 1 . . . . 11 V CB . 17777 1 90 . 1 1 11 11 VAL CG1 C 13 18.713 0.027 . 2 . . . . 11 V CG1 . 17777 1 91 . 1 1 11 11 VAL CG2 C 13 18.564 0.108 . 2 . . . . 11 V CG2 . 17777 1 92 . 1 1 11 11 VAL N N 15 126.440 0.022 . 1 . . . . 11 V N . 17777 1 93 . 1 1 12 12 LYS H H 1 8.813 0.005 . 1 . . . . 12 K HN . 17777 1 94 . 1 1 12 12 LYS HA H 1 4.786 0.002 . 1 . . . . 12 K HA . 17777 1 95 . 1 1 12 12 LYS HB2 H 1 1.725 0.019 . 2 . . . . 12 K HB2 . 17777 1 96 . 1 1 12 12 LYS HB3 H 1 1.488 0.012 . 2 . . . . 12 K HB3 . 17777 1 97 . 1 1 12 12 LYS HG2 H 1 1.220 0.005 . 2 . . . . 12 K HG2 . 17777 1 98 . 1 1 12 12 LYS HG3 H 1 1.155 0.008 . 2 . . . . 12 K HG3 . 17777 1 99 . 1 1 12 12 LYS CA C 13 52.444 0.033 . 1 . . . . 12 K CA . 17777 1 100 . 1 1 12 12 LYS CB C 13 31.606 0.127 . 1 . . . . 12 K CB . 17777 1 101 . 1 1 12 12 LYS CG C 13 21.725 0.098 . 1 . . . . 12 K CG . 17777 1 102 . 1 1 12 12 LYS N N 15 127.565 0.036 . 1 . . . . 12 K N . 17777 1 103 . 1 1 13 13 LEU H H 1 8.520 0.003 . 1 . . . . 13 L HN . 17777 1 104 . 1 1 13 13 LEU HA H 1 4.475 0.011 . 1 . . . . 13 L HA . 17777 1 105 . 1 1 13 13 LEU HB2 H 1 1.878 0.000 . 2 . . . . 13 L HB2 . 17777 1 106 . 1 1 13 13 LEU HB3 H 1 1.656 0.000 . 2 . . . . 13 L HB3 . 17777 1 107 . 1 1 13 13 LEU HG H 1 1.661 0.010 . 1 . . . . 13 L HG . 17777 1 108 . 1 1 13 13 LEU HD11 H 1 0.862 0.005 . . . . . . 13 L QD1 . 17777 1 109 . 1 1 13 13 LEU HD12 H 1 0.862 0.005 . . . . . . 13 L QD1 . 17777 1 110 . 1 1 13 13 LEU HD13 H 1 0.862 0.005 . . . . . . 13 L QD1 . 17777 1 111 . 1 1 13 13 LEU HD21 H 1 0.713 0.156 . . . . . . 13 L QD2 . 17777 1 112 . 1 1 13 13 LEU HD22 H 1 0.713 0.156 . . . . . . 13 L QD2 . 17777 1 113 . 1 1 13 13 LEU HD23 H 1 0.713 0.156 . . . . . . 13 L QD2 . 17777 1 114 . 1 1 13 13 LEU CA C 13 52.032 0.058 . 1 . . . . 13 L CA . 17777 1 115 . 1 1 13 13 LEU CD1 C 13 22.702 0.069 . 2 . . . . 13 L CD1 . 17777 1 116 . 1 1 13 13 LEU CD2 C 13 20.912 0.019 . 2 . . . . 13 L CD2 . 17777 1 117 . 1 1 13 13 LEU N N 15 125.999 0.017 . 1 . . . . 13 L N . 17777 1 118 . 1 1 14 14 THR H H 1 8.303 0.001 . 1 . . . . 14 T HN . 17777 1 119 . 1 1 14 14 THR HA H 1 4.026 0.000 . 1 . . . . 14 T HA . 17777 1 120 . 1 1 14 14 THR HG21 H 1 1.173 0.004 . . . . . . 14 T QG2 . 17777 1 121 . 1 1 14 14 THR HG22 H 1 1.173 0.004 . . . . . . 14 T QG2 . 17777 1 122 . 1 1 14 14 THR HG23 H 1 1.173 0.004 . . . . . . 14 T QG2 . 17777 1 123 . 1 1 14 14 THR N N 15 113.139 0.009 . 1 . . . . 14 T N . 17777 1 124 . 1 1 15 15 ASN H H 1 7.933 0.010 . 1 . . . . 15 N HN . 17777 1 125 . 1 1 15 15 ASN HB2 H 1 2.966 0.000 . 2 . . . . 15 N HB2 . 17777 1 126 . 1 1 15 15 ASN HB3 H 1 2.760 0.004 . 2 . . . . 15 N HB3 . 17777 1 127 . 1 1 15 15 ASN N N 15 117.465 0.023 . 1 . . . . 15 N N . 17777 1 128 . 1 1 16 16 GLY H H 1 7.976 0.003 . 1 . . . . 16 G HN . 17777 1 129 . 1 1 16 16 GLY HA2 H 1 4.029 0.000 . . . . . . 16 G HA1 . 17777 1 130 . 1 1 16 16 GLY HA3 H 1 3.709 0.000 . 2 . . . . 16 G HA2 . 17777 1 131 . 1 1 16 16 GLY N N 15 107.606 0.013 . 1 . . . . 16 G N . 17777 1 132 . 1 1 17 17 VAL H H 1 7.710 0.007 . 1 . . . . 17 V HN . 17777 1 133 . 1 1 17 17 VAL HA H 1 3.886 0.000 . 1 . . . . 17 V HA . 17777 1 134 . 1 1 17 17 VAL HB H 1 2.048 0.000 . 1 . . . . 17 V HB . 17777 1 135 . 1 1 17 17 VAL HG11 H 1 0.848 0.000 . . . . . . 17 V QG1 . 17777 1 136 . 1 1 17 17 VAL HG12 H 1 0.848 0.000 . . . . . . 17 V QG1 . 17777 1 137 . 1 1 17 17 VAL HG13 H 1 0.848 0.000 . . . . . . 17 V QG1 . 17777 1 138 . 1 1 17 17 VAL HG21 H 1 0.848 0.000 . . . . . . 17 V QG2 . 17777 1 139 . 1 1 17 17 VAL HG22 H 1 0.848 0.000 . . . . . . 17 V QG2 . 17777 1 140 . 1 1 17 17 VAL HG23 H 1 0.848 0.000 . . . . . . 17 V QG2 . 17777 1 141 . 1 1 17 17 VAL N N 15 120.962 0.012 . 1 . . . . 17 V N . 17777 1 142 . 1 1 18 18 GLY H H 1 8.208 0.000 . 1 . . . . 18 G HN . 17777 1 143 . 1 1 18 18 GLY HA2 H 1 4.748 0.002 . . . . . . 18 G HA1 . 17777 1 144 . 1 1 18 18 GLY HA3 H 1 3.742 0.015 . 2 . . . . 18 G HA2 . 17777 1 145 . 1 1 18 18 GLY CA C 13 41.987 0.033 . 1 . . . . 18 G CA . 17777 1 146 . 1 1 18 18 GLY N N 15 112.514 0.003 . 1 . . . . 18 G N . 17777 1 147 . 1 1 19 19 ASP H H 1 8.463 0.002 . 1 . . . . 19 D HN . 17777 1 148 . 1 1 19 19 ASP HA H 1 4.754 0.000 . 1 . . . . 19 D HA . 17777 1 149 . 1 1 19 19 ASP HB2 H 1 2.415 0.001 . 2 . . . . 19 D HB2 . 17777 1 150 . 1 1 19 19 ASP HB3 H 1 2.302 0.000 . 2 . . . . 19 D HB3 . 17777 1 151 . 1 1 19 19 ASP CB C 13 42.181 0.161 . 1 . . . . 19 D CB . 17777 1 152 . 1 1 19 19 ASP N N 15 121.529 0.000 . 1 . . . . 19 D N . 17777 1 153 . 1 1 20 20 GLU H H 1 8.366 0.000 . 1 . . . . 20 E HN . 17777 1 154 . 1 1 20 20 GLU HA H 1 5.460 0.012 . 1 . . . . 20 E HA . 17777 1 155 . 1 1 20 20 GLU HB2 H 1 1.747 0.000 . 2 . . . . 20 E QB . 17777 1 156 . 1 1 20 20 GLU HB3 H 1 1.747 0.000 . 2 . . . . 20 E QB . 17777 1 157 . 1 1 20 20 GLU HG2 H 1 2.008 0.002 . 2 . . . . 20 E HG2 . 17777 1 158 . 1 1 20 20 GLU CA C 13 51.865 0.006 . 1 . . . . 20 E CA . 17777 1 159 . 1 1 20 20 GLU CB C 13 30.773 0.000 . 1 . . . . 20 E CB . 17777 1 160 . 1 1 20 20 GLU CG C 13 34.858 0.048 . 1 . . . . 20 E CG . 17777 1 161 . 1 1 20 20 GLU N N 15 121.159 0.000 . 1 . . . . 20 E N . 17777 1 162 . 1 1 21 21 PHE H H 1 9.133 0.008 . 1 . . . . 21 F HN . 17777 1 163 . 1 1 21 21 PHE HA H 1 5.021 0.005 . 1 . . . . 21 F HA . 17777 1 164 . 1 1 21 21 PHE HB2 H 1 2.593 0.011 . 2 . . . . 21 F HB2 . 17777 1 165 . 1 1 21 21 PHE HB3 H 1 3.300 0.014 . 2 . . . . 21 F HB3 . 17777 1 166 . 1 1 21 21 PHE HD1 H 1 7.269 0.025 . . . . . . 21 F QD . 17777 1 167 . 1 1 21 21 PHE HD2 H 1 7.269 0.025 . . . . . . 21 F QD . 17777 1 168 . 1 1 21 21 PHE HE1 H 1 7.269 0.025 . . . . . . 21 F QE . 17777 1 169 . 1 1 21 21 PHE HE2 H 1 7.269 0.025 . . . . . . 21 F QE . 17777 1 170 . 1 1 21 21 PHE CA C 13 53.016 0.000 . 1 . . . . 21 F CA . 17777 1 171 . 1 1 21 21 PHE CB C 13 39.781 0.166 . 1 . . . . 21 F CB . 17777 1 172 . 1 1 21 21 PHE CG C 13 129.64 0.000 . 1 . . . . 21 F CG . 17777 1 173 . 1 1 21 21 PHE N N 15 122.105 0.032 . 1 . . . . 21 F N . 17777 1 174 . 1 1 22 22 PRO HG2 H 1 2.245 0.002 . 2 . . . . 22 P HG2 . 17777 1 175 . 1 1 22 22 PRO HG3 H 1 2.142 0.005 . 2 . . . . 22 P HG3 . 17777 1 176 . 1 1 22 22 PRO HD2 H 1 3.874 0.005 . 2 . . . . 22 P HD2 . 17777 1 177 . 1 1 22 22 PRO HD3 H 1 4.087 0.006 . 2 . . . . 22 P HD3 . 17777 1 178 . 1 1 22 22 PRO CG C 13 24.206 0.058 . 1 . . . . 22 P CG . 17777 1 179 . 1 1 22 22 PRO CD C 13 48.339 0.056 . 1 . . . . 22 P CD . 17777 1 180 . 1 1 23 23 LEU H H 1 8.098 0.000 . 1 . . . . 23 L HN . 17777 1 181 . 1 1 23 23 LEU HA H 1 4.487 0.000 . 1 . . . . 23 L HA . 17777 1 182 . 1 1 23 23 LEU HB2 H 1 0.932 0.022 . 2 . . . . 23 L HB2 . 17777 1 183 . 1 1 23 23 LEU HB3 H 1 1.421 0.021 . 2 . . . . 23 L HB3 . 17777 1 184 . 1 1 23 23 LEU HG H 1 0.438 0.011 . 1 . . . . 23 L HG . 17777 1 185 . 1 1 23 23 LEU HD11 H 1 0.699 0.024 . . . . . . 23 L QQD . 17777 1 186 . 1 1 23 23 LEU HD12 H 1 0.699 0.024 . . . . . . 23 L QQD . 17777 1 187 . 1 1 23 23 LEU HD13 H 1 0.699 0.024 . . . . . . 23 L QQD . 17777 1 188 . 1 1 23 23 LEU HD21 H 1 0.699 0.024 . . . . . . 23 L QQD . 17777 1 189 . 1 1 23 23 LEU HD22 H 1 0.699 0.024 . . . . . . 23 L QQD . 17777 1 190 . 1 1 23 23 LEU HD23 H 1 0.699 0.024 . . . . . . 23 L QQD . 17777 1 191 . 1 1 23 23 LEU CA C 13 50.527 0.000 . 1 . . . . 23 L CA . 17777 1 192 . 1 1 23 23 LEU CD1 C 13 21.419 0.006 . 2 . . . . 23 L CD1 . 17777 1 193 . 1 1 23 23 LEU N N 15 116.156 0.000 . 1 . . . . 23 L N . 17777 1 194 . 1 1 24 24 TYR H H 1 8.486 0.021 . 1 . . . . 24 Y HN . 17777 1 195 . 1 1 24 24 TYR HA H 1 4.710 0.021 . 1 . . . . 24 Y HA . 17777 1 196 . 1 1 24 24 TYR HB2 H 1 2.276 0.028 . 2 . . . . 24 Y HB2 . 17777 1 197 . 1 1 24 24 TYR HB3 H 1 3.015 0.008 . 2 . . . . 24 Y HB3 . 17777 1 198 . 1 1 24 24 TYR HD1 H 1 6.854 0.002 . 3 . . . . 24 Y QD . 17777 1 199 . 1 1 24 24 TYR HD2 H 1 6.854 0.002 . 3 . . . . 24 Y QD . 17777 1 200 . 1 1 24 24 TYR HE1 H 1 6.603 0.002 . 3 . . . . 24 Y QE . 17777 1 201 . 1 1 24 24 TYR HE2 H 1 6.603 0.002 . 3 . . . . 24 Y QE . 17777 1 202 . 1 1 24 24 TYR CA C 13 54.213 0.047 . 1 . . . . 24 Y CA . 17777 1 203 . 1 1 24 24 TYR CE1 C 13 115.13 0.067 . 3 . . . . 24 Y CE1 . 17777 1 204 . 1 1 24 24 TYR N N 15 119.090 0.032 . 1 . . . . 24 Y N . 17777 1 205 . 1 1 25 25 TYR H H 1 8.321 0.003 . 1 . . . . 25 Y HN . 17777 1 206 . 1 1 25 25 TYR HA H 1 4.122 0.007 . 1 . . . . 25 Y HA . 17777 1 207 . 1 1 25 25 TYR HB2 H 1 2.938 0.001 . 2 . . . . 25 Y HB2 . 17777 1 208 . 1 1 25 25 TYR HB3 H 1 2.790 0.009 . 2 . . . . 25 Y HB3 . 17777 1 209 . 1 1 25 25 TYR HD1 H 1 6.858 0.014 . 3 . . . . 25 Y QD . 17777 1 210 . 1 1 25 25 TYR HD2 H 1 6.858 0.014 . 3 . . . . 25 Y QD . 17777 1 211 . 1 1 25 25 TYR HE1 H 1 7.035 0.008 . 3 . . . . 25 Y QE . 17777 1 212 . 1 1 25 25 TYR HE2 H 1 7.035 0.008 . 3 . . . . 25 Y QE . 17777 1 213 . 1 1 25 25 TYR CA C 13 59.525 0.000 . 1 . . . . 25 Y CA . 17777 1 214 . 1 1 25 25 TYR CB C 13 35.479 0.000 . 1 . . . . 25 Y CB . 17777 1 215 . 1 1 25 25 TYR N N 15 118.605 0.048 . 1 . . . . 25 Y N . 17777 1 216 . 1 1 26 26 GLY H H 1 8.913 0.001 . 1 . . . . 26 G HN . 17777 1 217 . 1 1 26 26 GLY HA2 H 1 3.500 0.000 . . . . . . 26 G HA1 . 17777 1 218 . 1 1 26 26 GLY HA3 H 1 4.359 0.000 . 2 . . . . 26 G HA2 . 17777 1 219 . 1 1 26 26 GLY N N 15 110.480 0.005 . 1 . . . . 26 G N . 17777 1 220 . 1 1 27 27 ASN H H 1 9.018 0.006 . 1 . . . . 27 N HN . 17777 1 221 . 1 1 27 27 ASN HA H 1 4.867 0.006 . 1 . . . . 27 N HA . 17777 1 222 . 1 1 27 27 ASN HB2 H 1 2.745 0.006 . 2 . . . . 27 N HB2 . 17777 1 223 . 1 1 27 27 ASN HB3 H 1 2.519 0.001 . 2 . . . . 27 N HB3 . 17777 1 224 . 1 1 27 27 ASN CA C 13 50.765 0.108 . 1 . . . . 27 N CA . 17777 1 225 . 1 1 27 27 ASN CB C 13 37.015 0.027 . 1 . . . . 27 N CB . 17777 1 226 . 1 1 27 27 ASN N N 15 121.767 0.048 . 1 . . . . 27 N N . 17777 1 227 . 1 1 28 28 ASN H H 1 8.715 0.001 . 1 . . . . 28 N HN . 17777 1 228 . 1 1 28 28 ASN HA H 1 5.103 0.000 . 1 . . . . 28 N HA . 17777 1 229 . 1 1 28 28 ASN HB2 H 1 3.191 0.010 . 2 . . . . 28 N HB2 . 17777 1 230 . 1 1 28 28 ASN HB3 H 1 1.898 0.010 . 2 . . . . 28 N HB3 . 17777 1 231 . 1 1 28 28 ASN HD21 H 1 8.541 0.003 . 2 . . . . 28 N HD21 . 17777 1 232 . 1 1 28 28 ASN HD22 H 1 6.720 0.011 . 2 . . . . 28 N HD22 . 17777 1 233 . 1 1 28 28 ASN CB C 13 38.383 0.008 . 1 . . . . 28 N CB . 17777 1 234 . 1 1 28 28 ASN N N 15 122.163 0.066 . 1 . . . . 28 N N . 17777 1 235 . 1 1 28 28 ASN ND2 N 15 114.922 0.079 . 1 . . . . 28 N ND2 . 17777 1 236 . 1 1 29 29 LEU H H 1 8.626 0.006 . 1 . . . . 29 L HN . 17777 1 237 . 1 1 29 29 LEU HA H 1 4.399 0.005 . 1 . . . . 29 L HA . 17777 1 238 . 1 1 29 29 LEU HB2 H 1 1.331 0.000 . 2 . . . . 29 L HB2 . 17777 1 239 . 1 1 29 29 LEU HB3 H 1 1.224 0.000 . 2 . . . . 29 L HB3 . 17777 1 240 . 1 1 29 29 LEU HG H 1 1.212 0.001 . 1 . . . . 29 L HG . 17777 1 241 . 1 1 29 29 LEU HD11 H 1 0.676 0.003 . . . . . . 29 L QD1 . 17777 1 242 . 1 1 29 29 LEU HD12 H 1 0.676 0.003 . . . . . . 29 L QD1 . 17777 1 243 . 1 1 29 29 LEU HD13 H 1 0.676 0.003 . . . . . . 29 L QD1 . 17777 1 244 . 1 1 29 29 LEU HD21 H 1 0.600 0.001 . . . . . . 29 L QD2 . 17777 1 245 . 1 1 29 29 LEU HD22 H 1 0.600 0.001 . . . . . . 29 L QD2 . 17777 1 246 . 1 1 29 29 LEU HD23 H 1 0.600 0.001 . . . . . . 29 L QD2 . 17777 1 247 . 1 1 29 29 LEU CA C 13 52.175 0.000 . 1 . . . . 29 L CA . 17777 1 248 . 1 1 29 29 LEU CG C 13 25.729 0.027 . 1 . . . . 29 L CG . 17777 1 249 . 1 1 29 29 LEU CD1 C 13 23.047 0.137 . 2 . . . . 29 L CD1 . 17777 1 250 . 1 1 29 29 LEU CD2 C 13 21.731 0.099 . 2 . . . . 29 L CD2 . 17777 1 251 . 1 1 29 29 LEU N N 15 125.596 0.041 . 1 . . . . 29 L N . 17777 1 252 . 1 1 30 30 ILE H H 1 9.055 0.010 . 1 . . . . 30 I HN . 17777 1 253 . 1 1 30 30 ILE HA H 1 4.452 0.008 . 1 . . . . 30 I HA . 17777 1 254 . 1 1 30 30 ILE HB H 1 1.813 0.012 . 1 . . . . 30 I HB . 17777 1 255 . 1 1 30 30 ILE HG12 H 1 0.594 0.000 . . . . . . 30 I QG1 . 17777 1 256 . 1 1 30 30 ILE HG13 H 1 0.594 0.000 . . . . . . 30 I QG1 . 17777 1 257 . 1 1 30 30 ILE HG21 H 1 0.653 0.000 . . . . . . 30 I QG2 . 17777 1 258 . 1 1 30 30 ILE HG22 H 1 0.653 0.000 . . . . . . 30 I QG2 . 17777 1 259 . 1 1 30 30 ILE HG23 H 1 0.653 0.000 . . . . . . 30 I QG2 . 17777 1 260 . 1 1 30 30 ILE CA C 13 58.159 0.021 . 1 . . . . 30 I CA . 17777 1 261 . 1 1 30 30 ILE CB C 13 35.071 0.000 . 1 . . . . 30 I CB . 17777 1 262 . 1 1 30 30 ILE CG1 C 13 25.143 0.000 . 1 . . . . 30 I CG1 . 17777 1 263 . 1 1 30 30 ILE CG2 C 13 15.568 0.000 . 1 . . . . 30 I CG2 . 17777 1 264 . 1 1 30 30 ILE N N 15 127.880 0.015 . 1 . . . . 30 I N . 17777 1 265 . 1 1 31 31 VAL H H 1 8.490 0.009 . 1 . . . . 31 V HN . 17777 1 266 . 1 1 31 31 VAL HA H 1 4.302 0.011 . 1 . . . . 31 V HA . 17777 1 267 . 1 1 31 31 VAL HB H 1 1.663 0.003 . 1 . . . . 31 V HB . 17777 1 268 . 1 1 31 31 VAL HG11 H 1 0.648 0.019 . . . . . . 31 V QQG . 17777 1 269 . 1 1 31 31 VAL HG12 H 1 0.648 0.019 . . . . . . 31 V QQG . 17777 1 270 . 1 1 31 31 VAL HG13 H 1 0.648 0.019 . . . . . . 31 V QQG . 17777 1 271 . 1 1 31 31 VAL HG21 H 1 0.648 0.019 . . . . . . 31 V QQG . 17777 1 272 . 1 1 31 31 VAL HG22 H 1 0.648 0.019 . . . . . . 31 V QQG . 17777 1 273 . 1 1 31 31 VAL HG23 H 1 0.648 0.019 . . . . . . 31 V QQG . 17777 1 274 . 1 1 31 31 VAL CA C 13 58.519 0.128 . 1 . . . . 31 V CA . 17777 1 275 . 1 1 31 31 VAL CB C 13 30.198 0.000 . 1 . . . . 31 V CB . 17777 1 276 . 1 1 31 31 VAL CG1 C 13 19.324 0.248 . 2 . . . . 31 V CG1 . 17777 1 277 . 1 1 31 31 VAL N N 15 125.535 0.027 . 1 . . . . 31 V N . 17777 1 278 . 1 1 32 32 LEU H H 1 9.086 0.005 . 1 . . . . 32 L HN . 17777 1 279 . 1 1 32 32 LEU HA H 1 4.614 0.013 . 1 . . . . 32 L HA . 17777 1 280 . 1 1 32 32 LEU HB2 H 1 1.661 0.035 . 2 . . . . 32 L QB . 17777 1 281 . 1 1 32 32 LEU HB3 H 1 1.661 0.035 . 2 . . . . 32 L QB . 17777 1 282 . 1 1 32 32 LEU HD11 H 1 0.650 0.010 . . . . . . 32 L QD1 . 17777 1 283 . 1 1 32 32 LEU HD12 H 1 0.650 0.010 . . . . . . 32 L QD1 . 17777 1 284 . 1 1 32 32 LEU HD13 H 1 0.650 0.010 . . . . . . 32 L QD1 . 17777 1 285 . 1 1 32 32 LEU HD21 H 1 0.813 0.000 . . . . . . 32 L QD2 . 17777 1 286 . 1 1 32 32 LEU HD22 H 1 0.813 0.000 . . . . . . 32 L QD2 . 17777 1 287 . 1 1 32 32 LEU HD23 H 1 0.813 0.000 . . . . . . 32 L QD2 . 17777 1 288 . 1 1 32 32 LEU N N 15 130.427 0.009 . 1 . . . . 32 L N . 17777 1 289 . 1 1 33 33 GLY H H 1 8.379 0.005 . 1 . . . . 33 G HN . 17777 1 290 . 1 1 33 33 GLY HA2 H 1 4.248 0.022 . . . . . . 33 G HA1 . 17777 1 291 . 1 1 33 33 GLY HA3 H 1 3.791 0.004 . 2 . . . . 33 G HA2 . 17777 1 292 . 1 1 33 33 GLY CA C 13 44.213 0.079 . 1 . . . . 33 G CA . 17777 1 293 . 1 1 33 33 GLY N N 15 109.440 0.026 . 1 . . . . 33 G N . 17777 1 294 . 1 1 34 34 ARG H H 1 8.959 0.002 . 1 . . . . 34 R HN . 17777 1 295 . 1 1 34 34 ARG HA H 1 4.242 0.004 . 1 . . . . 34 R HA . 17777 1 296 . 1 1 34 34 ARG HB3 H 1 1.760 0.000 . 2 . . . . 34 R HB3 . 17777 1 297 . 1 1 34 34 ARG HG2 H 1 1.712 0.002 . 2 . . . . 34 R QG . 17777 1 298 . 1 1 34 34 ARG HG3 H 1 1.712 0.002 . 2 . . . . 34 R QG . 17777 1 299 . 1 1 34 34 ARG CA C 13 54.239 0.000 . 1 . . . . 34 R CA . 17777 1 300 . 1 1 34 34 ARG N N 15 124.025 0.019 . 1 . . . . 34 R N . 17777 1 301 . 1 1 35 35 THR H H 1 8.052 0.009 . 1 . . . . 35 T HN . 17777 1 302 . 1 1 35 35 THR HA H 1 3.846 0.010 . 1 . . . . 35 T HA . 17777 1 303 . 1 1 35 35 THR HB H 1 3.939 0.000 . 1 . . . . 35 T HB . 17777 1 304 . 1 1 35 35 THR HG21 H 1 1.093 0.018 . . . . . . 35 T QG2 . 17777 1 305 . 1 1 35 35 THR HG22 H 1 1.093 0.018 . . . . . . 35 T QG2 . 17777 1 306 . 1 1 35 35 THR HG23 H 1 1.093 0.018 . . . . . . 35 T QG2 . 17777 1 307 . 1 1 35 35 THR CA C 13 63.190 0.000 . 1 . . . . 35 T CA . 17777 1 308 . 1 1 35 35 THR CB C 13 65.589 0.000 . 1 . . . . 35 T CB . 17777 1 309 . 1 1 35 35 THR N N 15 118.450 0.039 . 1 . . . . 35 T N . 17777 1 310 . 1 1 36 36 ILE H H 1 7.406 0.001 . 1 . . . . 36 I HN . 17777 1 311 . 1 1 36 36 ILE HA H 1 3.817 0.007 . 1 . . . . 36 I HA . 17777 1 312 . 1 1 36 36 ILE HB H 1 2.538 0.903 . 1 . . . . 36 I HB . 17777 1 313 . 1 1 36 36 ILE HG12 H 1 1.215 0.013 . 2 . . . . 36 I HG12 . 17777 1 314 . 1 1 36 36 ILE HG13 H 1 1.373 0.007 . 2 . . . . 36 I HG13 . 17777 1 315 . 1 1 36 36 ILE HG21 H 1 0.858 0.003 . . . . . . 36 I QG2 . 17777 1 316 . 1 1 36 36 ILE HG22 H 1 0.858 0.003 . . . . . . 36 I QG2 . 17777 1 317 . 1 1 36 36 ILE HG23 H 1 0.858 0.003 . . . . . . 36 I QG2 . 17777 1 318 . 1 1 36 36 ILE HD11 H 1 0.815 0.023 . . . . . . 36 I QD1 . 17777 1 319 . 1 1 36 36 ILE HD12 H 1 0.815 0.023 . . . . . . 36 I QD1 . 17777 1 320 . 1 1 36 36 ILE HD13 H 1 0.815 0.023 . . . . . . 36 I QD1 . 17777 1 321 . 1 1 36 36 ILE CA C 13 59.070 0.000 . 1 . . . . 36 I CA . 17777 1 322 . 1 1 36 36 ILE CB C 13 35.462 0.000 . 1 . . . . 36 I CB . 17777 1 323 . 1 1 36 36 ILE CG2 C 13 15.526 0.024 . 1 . . . . 36 I CG2 . 17777 1 324 . 1 1 36 36 ILE N N 15 119.843 0.029 . 1 . . . . 36 I N . 17777 1 325 . 1 1 37 37 GLU H H 1 7.723 0.005 . 1 . . . . 37 E HN . 17777 1 326 . 1 1 37 37 GLU HA H 1 4.128 0.000 . 1 . . . . 37 E HA . 17777 1 327 . 1 1 37 37 GLU HB2 H 1 2.039 0.000 . 2 . . . . 37 E QB . 17777 1 328 . 1 1 37 37 GLU HB3 H 1 2.039 0.000 . 2 . . . . 37 E QB . 17777 1 329 . 1 1 37 37 GLU HG2 H 1 2.292 0.001 . 2 . . . . 37 E QG . 17777 1 330 . 1 1 37 37 GLU HG3 H 1 2.292 0.001 . 2 . . . . 37 E QG . 17777 1 331 . 1 1 37 37 GLU CG C 13 33.884 0.000 . 1 . . . . 37 E CG . 17777 1 332 . 1 1 37 37 GLU N N 15 118.980 0.013 . 1 . . . . 37 E N . 17777 1 333 . 1 1 38 38 THR H H 1 7.451 0.001 . 1 . . . . 38 T HN . 17777 1 334 . 1 1 38 38 THR HA H 1 4.361 0.000 . 1 . . . . 38 T HA . 17777 1 335 . 1 1 38 38 THR N N 15 106.868 0.038 . 1 . . . . 38 T N . 17777 1 336 . 1 1 39 39 LEU H H 1 7.012 0.006 . 1 . . . . 39 L HN . 17777 1 337 . 1 1 39 39 LEU HA H 1 4.001 0.000 . 1 . . . . 39 L HA . 17777 1 338 . 1 1 39 39 LEU HB2 H 1 1.429 0.020 . 2 . . . . 39 L HB2 . 17777 1 339 . 1 1 39 39 LEU HB3 H 1 1.210 0.011 . 2 . . . . 39 L HB3 . 17777 1 340 . 1 1 39 39 LEU HD11 H 1 0.758 0.018 . . . . . . 39 L QD1 . 17777 1 341 . 1 1 39 39 LEU HD12 H 1 0.758 0.018 . . . . . . 39 L QD1 . 17777 1 342 . 1 1 39 39 LEU HD13 H 1 0.758 0.018 . . . . . . 39 L QD1 . 17777 1 343 . 1 1 39 39 LEU HD21 H 1 0.659 0.000 . . . . . . 39 L QD2 . 17777 1 344 . 1 1 39 39 LEU HD22 H 1 0.659 0.000 . . . . . . 39 L QD2 . 17777 1 345 . 1 1 39 39 LEU HD23 H 1 0.659 0.000 . . . . . . 39 L QD2 . 17777 1 346 . 1 1 39 39 LEU CB C 13 39.708 0.080 . 1 . . . . 39 L CB . 17777 1 347 . 1 1 39 39 LEU CD1 C 13 22.377 0.000 . 2 . . . . 39 L CD1 . 17777 1 348 . 1 1 39 39 LEU N N 15 123.044 0.001 . 1 . . . . 39 L N . 17777 1 349 . 1 1 40 40 GLU H H 1 7.981 0.001 . 1 . . . . 40 E HN . 17777 1 350 . 1 1 40 40 GLU HA H 1 4.243 0.000 . 1 . . . . 40 E HA . 17777 1 351 . 1 1 40 40 GLU HB2 H 1 1.785 0.013 . 2 . . . . 40 E HB2 . 17777 1 352 . 1 1 40 40 GLU HG2 H 1 1.965 0.000 . 2 . . . . 40 E QG . 17777 1 353 . 1 1 40 40 GLU HG3 H 1 1.965 0.000 . 2 . . . . 40 E QG . 17777 1 354 . 1 1 40 40 GLU N N 15 123.324 0.034 . 1 . . . . 40 E N . 17777 1 355 . 1 1 41 41 PHE H H 1 8.224 0.001 . 1 . . . . 41 F HN . 17777 1 356 . 1 1 41 41 PHE HA H 1 4.573 0.000 . 1 . . . . 41 F HA . 17777 1 357 . 1 1 41 41 PHE HB2 H 1 3.062 0.000 . 2 . . . . 41 F HB2 . 17777 1 358 . 1 1 41 41 PHE HB3 H 1 2.621 0.000 . 2 . . . . 41 F HB3 . 17777 1 359 . 1 1 41 41 PHE HD1 H 1 7.081 0.003 . 3 . . . . 41 F QD . 17777 1 360 . 1 1 41 41 PHE HD2 H 1 7.081 0.003 . 3 . . . . 41 F QD . 17777 1 361 . 1 1 41 41 PHE N N 15 121.305 0.064 . 1 . . . . 41 F N . 17777 1 362 . 1 1 42 42 GLY H H 1 8.566 0.002 . 1 . . . . 42 G HN . 17777 1 363 . 1 1 42 42 GLY HA2 H 1 4.058 0.000 . . . . . . 42 G HA1 . 17777 1 364 . 1 1 42 42 GLY HA3 H 1 3.843 0.000 . 2 . . . . 42 G HA2 . 17777 1 365 . 1 1 42 42 GLY N N 15 109.568 0.017 . 1 . . . . 42 G N . 17777 1 366 . 1 1 43 43 ASN H H 1 8.386 0.000 . 1 . . . . 43 N HN . 17777 1 367 . 1 1 43 43 ASN N N 15 118.013 0.005 . 1 . . . . 43 N N . 17777 1 368 . 1 1 44 44 ASP H H 1 8.374 0.000 . 1 . . . . 44 D HN . 17777 1 369 . 1 1 44 44 ASP HA H 1 4.497 0.000 . 1 . . . . 44 D HA . 17777 1 370 . 1 1 44 44 ASP N N 15 117.618 0.000 . 1 . . . . 44 D N . 17777 1 371 . 1 1 45 45 ASN H H 1 7.968 0.004 . 1 . . . . 45 N HN . 17777 1 372 . 1 1 45 45 ASN HA H 1 4.615 0.000 . 1 . . . . 45 N HA . 17777 1 373 . 1 1 45 45 ASN N N 15 117.191 0.000 . 1 . . . . 45 N N . 17777 1 374 . 1 1 46 46 PHE H H 1 8.098 0.000 . 1 . . . . 46 F HN . 17777 1 375 . 1 1 46 46 PHE HD1 H 1 7.111 0.002 . 3 . . . . 46 F QD . 17777 1 376 . 1 1 46 46 PHE HD2 H 1 7.111 0.002 . 3 . . . . 46 F QD . 17777 1 377 . 1 1 46 46 PHE N N 15 121.484 0.000 . 1 . . . . 46 F N . 17777 1 378 . 1 1 47 47 PRO HA H 1 4.335 0.009 . 1 . . . . 47 P HA . 17777 1 379 . 1 1 47 47 PRO HB3 H 1 2.449 0.000 . 2 . . . . 47 P HB3 . 17777 1 380 . 1 1 47 47 PRO HD2 H 1 2.923 0.009 . 2 . . . . 47 P HD2 . 17777 1 381 . 1 1 47 47 PRO HD3 H 1 2.446 0.002 . 2 . . . . 47 P HD3 . 17777 1 382 . 1 1 47 47 PRO CA C 13 60.170 0.000 . 1 . . . . 47 P CA . 17777 1 383 . 1 1 47 47 PRO CD C 13 47.031 0.009 . 1 . . . . 47 P CD . 17777 1 384 . 1 1 48 48 GLU H H 1 8.209 0.002 . 1 . . . . 48 E HN . 17777 1 385 . 1 1 48 48 GLU HB2 H 1 1.914 0.016 . 2 . . . . 48 E HB2 . 17777 1 386 . 1 1 48 48 GLU HB3 H 1 1.659 0.017 . 2 . . . . 48 E HB3 . 17777 1 387 . 1 1 48 48 GLU N N 15 119.616 0.049 . 1 . . . . 48 E N . 17777 1 388 . 1 1 49 49 ASN H H 1 7.506 0.001 . 1 . . . . 49 N HN . 17777 1 389 . 1 1 49 49 ASN HB2 H 1 2.583 0.010 . 2 . . . . 49 N QB . 17777 1 390 . 1 1 49 49 ASN HB3 H 1 2.583 0.010 . 2 . . . . 49 N QB . 17777 1 391 . 1 1 49 49 ASN N N 15 114.178 0.062 . 1 . . . . 49 N N . 17777 1 392 . 1 1 50 50 ILE H H 1 7.916 0.010 . 1 . . . . 50 I HN . 17777 1 393 . 1 1 50 50 ILE HA H 1 4.536 0.010 . 1 . . . . 50 I HA . 17777 1 394 . 1 1 50 50 ILE HD11 H 1 0.648 0.003 . . . . . . 50 I QD1 . 17777 1 395 . 1 1 50 50 ILE HD12 H 1 0.648 0.003 . . . . . . 50 I QD1 . 17777 1 396 . 1 1 50 50 ILE HD13 H 1 0.648 0.003 . . . . . . 50 I QD1 . 17777 1 397 . 1 1 50 50 ILE CD1 C 13 10.972 0.085 . 1 . . . . 50 I CD1 . 17777 1 398 . 1 1 50 50 ILE N N 15 125.732 0.000 . 1 . . . . 50 I N . 17777 1 399 . 1 1 51 51 ILE H H 1 9.298 0.003 . 1 . . . . 51 I HN . 17777 1 400 . 1 1 51 51 ILE HA H 1 4.111 0.003 . 1 . . . . 51 I HA . 17777 1 401 . 1 1 51 51 ILE HB H 1 1.466 0.000 . 1 . . . . 51 I HB . 17777 1 402 . 1 1 51 51 ILE HG12 H 1 1.244 0.014 . 2 . . . . 51 I HG12 . 17777 1 403 . 1 1 51 51 ILE HG13 H 1 0.752 0.018 . 2 . . . . 51 I HG13 . 17777 1 404 . 1 1 51 51 ILE HG21 H 1 0.591 0.005 . . . . . . 51 I QG2 . 17777 1 405 . 1 1 51 51 ILE HG22 H 1 0.591 0.005 . . . . . . 51 I QG2 . 17777 1 406 . 1 1 51 51 ILE HG23 H 1 0.591 0.005 . . . . . . 51 I QG2 . 17777 1 407 . 1 1 51 51 ILE HD11 H 1 -0.363 0.006 . . . . . . 51 I QD1 . 17777 1 408 . 1 1 51 51 ILE HD12 H 1 -0.363 0.006 . . . . . . 51 I QD1 . 17777 1 409 . 1 1 51 51 ILE HD13 H 1 -0.363 0.006 . . . . . . 51 I QD1 . 17777 1 410 . 1 1 51 51 ILE CA C 13 55.451 0.070 . 1 . . . . 51 I CA . 17777 1 411 . 1 1 51 51 ILE CB C 13 37.124 0.000 . 1 . . . . 51 I CB . 17777 1 412 . 1 1 51 51 ILE CG2 C 13 12.315 0.186 . 1 . . . . 51 I CG2 . 17777 1 413 . 1 1 51 51 ILE CD1 C 13 12.621 0.042 . 1 . . . . 51 I CD1 . 17777 1 414 . 1 1 51 51 ILE N N 15 130.406 0.004 . 1 . . . . 51 I N . 17777 1 415 . 1 1 52 52 PRO HA H 1 4.817 0.004 . 1 . . . . 52 P HA . 17777 1 416 . 1 1 52 52 PRO HB2 H 1 1.876 0.000 . 2 . . . . 52 P HB2 . 17777 1 417 . 1 1 52 52 PRO HB3 H 1 2.035 0.000 . 2 . . . . 52 P HB3 . 17777 1 418 . 1 1 52 52 PRO HG2 H 1 2.351 0.006 . 2 . . . . 52 P HG2 . 17777 1 419 . 1 1 52 52 PRO HG3 H 1 1.856 0.007 . 2 . . . . 52 P HG3 . 17777 1 420 . 1 1 52 52 PRO HD2 H 1 3.671 0.005 . 2 . . . . 52 P HD2 . 17777 1 421 . 1 1 52 52 PRO HD3 H 1 3.889 0.003 . 2 . . . . 52 P HD3 . 17777 1 422 . 1 1 52 52 PRO CA C 13 58.397 0.000 . 1 . . . . 52 P CA . 17777 1 423 . 1 1 52 52 PRO CG C 13 24.409 0.059 . 1 . . . . 52 P CG . 17777 1 424 . 1 1 52 52 PRO CD C 13 48.010 0.107 . 1 . . . . 52 P CD . 17777 1 425 . 1 1 53 53 VAL H H 1 8.819 0.009 . 1 . . . . 53 V HN . 17777 1 426 . 1 1 53 53 VAL HA H 1 4.322 0.000 . 1 . . . . 53 V HA . 17777 1 427 . 1 1 53 53 VAL HB H 1 2.174 0.018 . 1 . . . . 53 V HB . 17777 1 428 . 1 1 53 53 VAL HG11 H 1 0.804 0.095 . . . . . . 53 V QG1 . 17777 1 429 . 1 1 53 53 VAL HG12 H 1 0.804 0.095 . . . . . . 53 V QG1 . 17777 1 430 . 1 1 53 53 VAL HG13 H 1 0.804 0.095 . . . . . . 53 V QG1 . 17777 1 431 . 1 1 53 53 VAL HG21 H 1 0.828 0.084 . . . . . . 53 V QG2 . 17777 1 432 . 1 1 53 53 VAL HG22 H 1 0.828 0.084 . . . . . . 53 V QG2 . 17777 1 433 . 1 1 53 53 VAL HG23 H 1 0.828 0.084 . . . . . . 53 V QG2 . 17777 1 434 . 1 1 53 53 VAL CB C 13 28.669 0.000 . 1 . . . . 53 V CB . 17777 1 435 . 1 1 53 53 VAL CG1 C 13 19.233 0.621 . 2 . . . . 53 V CG1 . 17777 1 436 . 1 1 53 53 VAL CG2 C 13 18.743 0.240 . 2 . . . . 53 V CG2 . 17777 1 437 . 1 1 54 54 THR H H 1 7.979 0.008 . 1 . . . . 54 T HN . 17777 1 438 . 1 1 54 54 THR HA H 1 4.135 0.000 . 1 . . . . 54 T HA . 17777 1 439 . 1 1 54 54 THR HG21 H 1 1.240 0.003 . . . . . . 54 T QG2 . 17777 1 440 . 1 1 54 54 THR HG22 H 1 1.240 0.003 . . . . . . 54 T QG2 . 17777 1 441 . 1 1 54 54 THR HG23 H 1 1.240 0.003 . . . . . . 54 T QG2 . 17777 1 442 . 1 1 54 54 THR CG2 C 13 19.521 0.044 . 1 . . . . 54 T CG2 . 17777 1 443 . 1 1 54 54 THR N N 15 118.876 0.015 . 1 . . . . 54 T N . 17777 1 444 . 1 1 55 55 ASP H H 1 8.414 0.005 . 1 . . . . 55 D HN . 17777 1 445 . 1 1 55 55 ASP HA H 1 4.643 0.000 . 1 . . . . 55 D HA . 17777 1 446 . 1 1 55 55 ASP HB2 H 1 2.762 0.007 . 2 . . . . 55 D HB2 . 17777 1 447 . 1 1 55 55 ASP HB3 H 1 2.433 0.007 . 2 . . . . 55 D HB3 . 17777 1 448 . 1 1 55 55 ASP CB C 13 37.882 0.000 . 1 . . . . 55 D CB . 17777 1 449 . 1 1 55 55 ASP N N 15 119.704 0.019 . 1 . . . . 55 D N . 17777 1 450 . 1 1 56 56 SER H H 1 7.237 0.001 . 1 . . . . 56 S HN . 17777 1 451 . 1 1 56 56 SER HA H 1 4.345 0.014 . 1 . . . . 56 S HA . 17777 1 452 . 1 1 56 56 SER HB2 H 1 3.817 0.024 . 2 . . . . 56 S QB . 17777 1 453 . 1 1 56 56 SER HB3 H 1 3.817 0.024 . 2 . . . . 56 S QB . 17777 1 454 . 1 1 56 56 SER CA C 13 55.312 0.000 . 1 . . . . 56 S CA . 17777 1 455 . 1 1 56 56 SER CB C 13 61.717 0.000 . 1 . . . . 56 S CB . 17777 1 456 . 1 1 56 56 SER N N 15 112.508 0.004 . 1 . . . . 56 S N . 17777 1 457 . 1 1 57 57 LYS H H 1 8.881 0.001 . 1 . . . . 57 K HN . 17777 1 458 . 1 1 57 57 LYS HA H 1 4.291 0.000 . 1 . . . . 57 K HA . 17777 1 459 . 1 1 57 57 LYS HB2 H 1 1.865 0.000 . 2 . . . . 57 K QB . 17777 1 460 . 1 1 57 57 LYS HB3 H 1 1.865 0.000 . 2 . . . . 57 K QB . 17777 1 461 . 1 1 57 57 LYS HG2 H 1 0.845 0.000 . 2 . . . . 57 K QG . 17777 1 462 . 1 1 57 57 LYS HG3 H 1 0.845 0.000 . 2 . . . . 57 K QG . 17777 1 463 . 1 1 57 57 LYS N N 15 125.938 0.013 . 1 . . . . 57 K N . 17777 1 464 . 1 1 58 58 SER H H 1 8.029 0.001 . 1 . . . . 58 S HN . 17777 1 465 . 1 1 58 58 SER HA H 1 4.554 0.000 . 1 . . . . 58 S HA . 17777 1 466 . 1 1 58 58 SER HB2 H 1 3.738 0.000 . 2 . . . . 58 S QB . 17777 1 467 . 1 1 58 58 SER HB3 H 1 3.738 0.000 . 2 . . . . 58 S QB . 17777 1 468 . 1 1 58 58 SER N N 15 115.000 0.004 . 1 . . . . 58 S N . 17777 1 469 . 1 1 59 59 ASP H H 1 8.232 0.000 . 1 . . . . 59 D HN . 17777 1 470 . 1 1 59 59 ASP HA H 1 5.130 0.014 . 1 . . . . 59 D HA . 17777 1 471 . 1 1 59 59 ASP HB2 H 1 2.769 0.002 . 2 . . . . 59 D HB2 . 17777 1 472 . 1 1 59 59 ASP HB3 H 1 2.438 0.002 . 2 . . . . 59 D HB3 . 17777 1 473 . 1 1 59 59 ASP CA C 13 50.162 0.108 . 1 . . . . 59 D CA . 17777 1 474 . 1 1 59 59 ASP N N 15 121.989 0.028 . 1 . . . . 59 D N . 17777 1 475 . 1 1 60 60 GLY H H 1 8.285 0.000 . 1 . . . . 60 G HN . 17777 1 476 . 1 1 60 60 GLY HA2 H 1 4.362 0.000 . . . . . . 60 G HA1 . 17777 1 477 . 1 1 60 60 GLY HA3 H 1 3.923 0.011 . 2 . . . . 60 G HA2 . 17777 1 478 . 1 1 60 60 GLY N N 15 110.391 0.008 . 1 . . . . 60 G N . 17777 1 479 . 1 1 61 61 ILE H H 1 7.631 0.003 . 1 . . . . 61 I HN . 17777 1 480 . 1 1 61 61 ILE HA H 1 4.852 0.004 . 1 . . . . 61 I HA . 17777 1 481 . 1 1 61 61 ILE HB H 1 1.352 0.002 . 1 . . . . 61 I HB . 17777 1 482 . 1 1 61 61 ILE HG12 H 1 1.404 0.000 . 2 . . . . 61 I HG12 . 17777 1 483 . 1 1 61 61 ILE HG13 H 1 0.681 0.000 . 2 . . . . 61 I HG13 . 17777 1 484 . 1 1 61 61 ILE HG21 H 1 0.227 0.017 . . . . . . 61 I QG2 . 17777 1 485 . 1 1 61 61 ILE HG22 H 1 0.227 0.017 . . . . . . 61 I QG2 . 17777 1 486 . 1 1 61 61 ILE HG23 H 1 0.227 0.017 . . . . . . 61 I QG2 . 17777 1 487 . 1 1 61 61 ILE HD11 H 1 0.663 0.004 . . . . . . 61 I QD1 . 17777 1 488 . 1 1 61 61 ILE HD12 H 1 0.663 0.004 . . . . . . 61 I QD1 . 17777 1 489 . 1 1 61 61 ILE HD13 H 1 0.663 0.004 . . . . . . 61 I QD1 . 17777 1 490 . 1 1 61 61 ILE CA C 13 57.434 0.075 . 1 . . . . 61 I CA . 17777 1 491 . 1 1 61 61 ILE CB C 13 39.784 0.137 . 1 . . . . 61 I CB . 17777 1 492 . 1 1 61 61 ILE CG1 C 13 25.486 0.033 . 1 . . . . 61 I CG1 . 17777 1 493 . 1 1 61 61 ILE CG2 C 13 14.490 0.016 . 1 . . . . 61 I CG2 . 17777 1 494 . 1 1 61 61 ILE CD1 C 13 10.994 0.000 . 1 . . . . 61 I CD1 . 17777 1 495 . 1 1 61 61 ILE N N 15 117.055 0.037 . 1 . . . . 61 I N . 17777 1 496 . 1 1 62 62 ILE H H 1 8.699 0.004 . 1 . . . . 62 I HN . 17777 1 497 . 1 1 62 62 ILE HA H 1 4.201 0.010 . 1 . . . . 62 I HA . 17777 1 498 . 1 1 62 62 ILE HB H 1 1.342 0.036 . 1 . . . . 62 I HB . 17777 1 499 . 1 1 62 62 ILE HG12 H 1 0.986 0.000 . 2 . . . . 62 I HG12 . 17777 1 500 . 1 1 62 62 ILE HG13 H 1 0.435 0.000 . 2 . . . . 62 I HG13 . 17777 1 501 . 1 1 62 62 ILE HG21 H 1 0.630 0.008 . . . . . . 62 I QG2 . 17777 1 502 . 1 1 62 62 ILE HG22 H 1 0.630 0.008 . . . . . . 62 I QG2 . 17777 1 503 . 1 1 62 62 ILE HG23 H 1 0.630 0.008 . . . . . . 62 I QG2 . 17777 1 504 . 1 1 62 62 ILE HD11 H 1 0.116 0.006 . . . . . . 62 I QD1 . 17777 1 505 . 1 1 62 62 ILE HD12 H 1 0.116 0.006 . . . . . . 62 I QD1 . 17777 1 506 . 1 1 62 62 ILE HD13 H 1 0.116 0.006 . . . . . . 62 I QD1 . 17777 1 507 . 1 1 62 62 ILE CA C 13 57.178 0.019 . 1 . . . . 62 I CA . 17777 1 508 . 1 1 62 62 ILE CG2 C 13 14.935 0.032 . 1 . . . . 62 I CG2 . 17777 1 509 . 1 1 62 62 ILE CD1 C 13 11.011 0.018 . 1 . . . . 62 I CD1 . 17777 1 510 . 1 1 62 62 ILE N N 15 124.294 0.071 . 1 . . . . 62 I N . 17777 1 511 . 1 1 63 63 TYR H H 1 8.998 0.013 . 1 . . . . 63 Y HN . 17777 1 512 . 1 1 63 63 TYR HA H 1 4.522 0.007 . 1 . . . . 63 Y HA . 17777 1 513 . 1 1 63 63 TYR HB2 H 1 2.849 0.021 . 2 . . . . 63 Y HB2 . 17777 1 514 . 1 1 63 63 TYR HB3 H 1 2.658 0.011 . 2 . . . . 63 Y HB3 . 17777 1 515 . 1 1 63 63 TYR HD1 H 1 6.824 0.019 . 3 . . . . 63 Y QD . 17777 1 516 . 1 1 63 63 TYR HD2 H 1 6.824 0.019 . 3 . . . . 63 Y QD . 17777 1 517 . 1 1 63 63 TYR HE1 H 1 6.539 0.004 . 3 . . . . 63 Y QE . 17777 1 518 . 1 1 63 63 TYR HE2 H 1 6.539 0.004 . 3 . . . . 63 Y QE . 17777 1 519 . 1 1 63 63 TYR CA C 13 55.233 0.000 . 1 . . . . 63 Y CA . 17777 1 520 . 1 1 63 63 TYR CE1 C 13 114.79 0.061 . 3 . . . . 63 Y CE1 . 17777 1 521 . 1 1 63 63 TYR N N 15 124.978 0.024 . 1 . . . . 63 Y N . 17777 1 522 . 1 1 64 64 LEU H H 1 8.714 0.010 . 1 . . . . 64 L HN . 17777 1 523 . 1 1 64 64 LEU HA H 1 4.911 0.032 . 1 . . . . 64 L HA . 17777 1 524 . 1 1 64 64 LEU HB2 H 1 1.577 0.004 . 2 . . . . 64 L HB2 . 17777 1 525 . 1 1 64 64 LEU HB3 H 1 0.955 0.006 . 2 . . . . 64 L HB3 . 17777 1 526 . 1 1 64 64 LEU HG H 1 0.550 0.033 . 1 . . . . 64 L HG . 17777 1 527 . 1 1 64 64 LEU HD11 H 1 -0.351 0.015 . . . . . . 64 L QQD . 17777 1 528 . 1 1 64 64 LEU HD12 H 1 -0.351 0.015 . . . . . . 64 L QQD . 17777 1 529 . 1 1 64 64 LEU HD13 H 1 -0.351 0.015 . . . . . . 64 L QQD . 17777 1 530 . 1 1 64 64 LEU HD21 H 1 -0.351 0.015 . . . . . . 64 L QQD . 17777 1 531 . 1 1 64 64 LEU HD22 H 1 -0.351 0.015 . . . . . . 64 L QQD . 17777 1 532 . 1 1 64 64 LEU HD23 H 1 -0.351 0.015 . . . . . . 64 L QQD . 17777 1 533 . 1 1 64 64 LEU CA C 13 50.557 0.000 . 1 . . . . 64 L CA . 17777 1 534 . 1 1 64 64 LEU CB C 13 40.231 0.037 . 1 . . . . 64 L CB . 17777 1 535 . 1 1 64 64 LEU CG C 13 24.795 0.021 . 1 . . . . 64 L CG . 17777 1 536 . 1 1 64 64 LEU CD1 C 13 18.945 0.000 . 2 . . . . 64 L CD1 . 17777 1 537 . 1 1 64 64 LEU CD2 C 13 18.947 0.000 . 2 . . . . 64 L CD2 . 17777 1 538 . 1 1 64 64 LEU N N 15 125.519 0.012 . 1 . . . . 64 L N . 17777 1 539 . 1 1 65 65 THR H H 1 8.890 0.001 . 1 . . . . 65 T HN . 17777 1 540 . 1 1 65 65 THR HA H 1 5.207 0.017 . 1 . . . . 65 T HA . 17777 1 541 . 1 1 65 65 THR HB H 1 3.864 0.004 . 1 . . . . 65 T HB . 17777 1 542 . 1 1 65 65 THR HG21 H 1 1.055 0.001 . . . . . . 65 T QG2 . 17777 1 543 . 1 1 65 65 THR HG22 H 1 1.055 0.001 . . . . . . 65 T QG2 . 17777 1 544 . 1 1 65 65 THR HG23 H 1 1.055 0.001 . . . . . . 65 T QG2 . 17777 1 545 . 1 1 65 65 THR CA C 13 57.572 0.099 . 1 . . . . 65 T CA . 17777 1 546 . 1 1 65 65 THR CB C 13 67.604 0.033 . 1 . . . . 65 T CB . 17777 1 547 . 1 1 65 65 THR CG2 C 13 18.790 0.000 . 1 . . . . 65 T CG2 . 17777 1 548 . 1 1 65 65 THR N N 15 123.575 0.017 . 1 . . . . 65 T N . 17777 1 549 . 1 1 66 66 ILE H H 1 8.582 0.008 . 1 . . . . 66 I HN . 17777 1 550 . 1 1 66 66 ILE HA H 1 4.763 0.000 . 1 . . . . 66 I HA . 17777 1 551 . 1 1 66 66 ILE HB H 1 1.811 0.012 . 1 . . . . 66 I HB . 17777 1 552 . 1 1 66 66 ILE HG12 H 1 0.961 0.142 . . . . . . 66 I QG1 . 17777 1 553 . 1 1 66 66 ILE HG13 H 1 0.961 0.142 . . . . . . 66 I QG1 . 17777 1 554 . 1 1 66 66 ILE HG21 H 1 0.766 0.012 . . . . . . 66 I QG2 . 17777 1 555 . 1 1 66 66 ILE HG22 H 1 0.766 0.012 . . . . . . 66 I QG2 . 17777 1 556 . 1 1 66 66 ILE HG23 H 1 0.766 0.012 . . . . . . 66 I QG2 . 17777 1 557 . 1 1 66 66 ILE HD11 H 1 0.393 0.012 . . . . . . 66 I QD1 . 17777 1 558 . 1 1 66 66 ILE HD12 H 1 0.393 0.012 . . . . . . 66 I QD1 . 17777 1 559 . 1 1 66 66 ILE HD13 H 1 0.393 0.012 . . . . . . 66 I QD1 . 17777 1 560 . 1 1 66 66 ILE CB C 13 36.687 0.000 . 1 . . . . 66 I CB . 17777 1 561 . 1 1 66 66 ILE CG2 C 13 13.608 0.038 . 1 . . . . 66 I CG2 . 17777 1 562 . 1 1 66 66 ILE CD1 C 13 11.790 0.120 . 1 . . . . 66 I CD1 . 17777 1 563 . 1 1 66 66 ILE N N 15 124.481 0.023 . 1 . . . . 66 I N . 17777 1 564 . 1 1 67 67 SER H H 1 8.787 0.003 . 1 . . . . 67 S HN . 17777 1 565 . 1 1 67 67 SER HA H 1 4.699 0.014 . 1 . . . . 67 S HA . 17777 1 566 . 1 1 67 67 SER HB2 H 1 4.328 0.000 . 2 . . . . 67 S HB2 . 17777 1 567 . 1 1 67 67 SER HB3 H 1 3.960 0.000 . 2 . . . . 67 S HB3 . 17777 1 568 . 1 1 67 67 SER N N 15 124.879 0.015 . 1 . . . . 67 S N . 17777 1 569 . 1 1 68 68 LYS H H 1 8.820 0.007 . 1 . . . . 68 K HN . 17777 1 570 . 1 1 68 68 LYS HA H 1 3.785 0.013 . 1 . . . . 68 K HA . 17777 1 571 . 1 1 68 68 LYS HB2 H 1 1.620 0.000 . 2 . . . . 68 K QB . 17777 1 572 . 1 1 68 68 LYS HB3 H 1 1.620 0.000 . 2 . . . . 68 K QB . 17777 1 573 . 1 1 68 68 LYS HG2 H 1 1.291 0.000 . 2 . . . . 68 K HG2 . 17777 1 574 . 1 1 68 68 LYS HG3 H 1 1.055 0.000 . 2 . . . . 68 K HG3 . 17777 1 575 . 1 1 68 68 LYS CA C 13 55.797 0.047 . 1 . . . . 68 K CA . 17777 1 576 . 1 1 68 68 LYS N N 15 119.038 0.004 . 1 . . . . 68 K N . 17777 1 577 . 1 1 69 69 ASP H H 1 7.771 0.001 . 1 . . . . 69 D HN . 17777 1 578 . 1 1 69 69 ASP HA H 1 4.640 0.000 . 1 . . . . 69 D HA . 17777 1 579 . 1 1 69 69 ASP HB2 H 1 2.656 0.000 . 2 . . . . 69 D HB2 . 17777 1 580 . 1 1 69 69 ASP HB3 H 1 2.556 0.000 . 2 . . . . 69 D HB3 . 17777 1 581 . 1 1 69 69 ASP N N 15 115.524 0.013 . 1 . . . . 69 D N . 17777 1 582 . 1 1 70 70 ASN H H 1 8.525 0.002 . 1 . . . . 70 N HN . 17777 1 583 . 1 1 70 70 ASN HA H 1 4.317 0.000 . 1 . . . . 70 N HA . 17777 1 584 . 1 1 70 70 ASN N N 15 112.965 0.020 . 1 . . . . 70 N N . 17777 1 585 . 1 1 71 71 ILE H H 1 7.443 0.003 . 1 . . . . 71 I HN . 17777 1 586 . 1 1 71 71 ILE HA H 1 4.140 0.000 . 1 . . . . 71 I HA . 17777 1 587 . 1 1 71 71 ILE HB H 1 1.813 0.000 . 1 . . . . 71 I HB . 17777 1 588 . 1 1 71 71 ILE HG12 H 1 1.280 0.024 . 2 . . . . 71 I HG12 . 17777 1 589 . 1 1 71 71 ILE HG21 H 1 0.743 0.005 . . . . . . 71 I QG2 . 17777 1 590 . 1 1 71 71 ILE HG22 H 1 0.743 0.005 . . . . . . 71 I QG2 . 17777 1 591 . 1 1 71 71 ILE HG23 H 1 0.743 0.005 . . . . . . 71 I QG2 . 17777 1 592 . 1 1 71 71 ILE HD11 H 1 0.743 0.005 . . . . . . 71 I QD1 . 17777 1 593 . 1 1 71 71 ILE HD12 H 1 0.743 0.005 . . . . . . 71 I QD1 . 17777 1 594 . 1 1 71 71 ILE HD13 H 1 0.743 0.005 . . . . . . 71 I QD1 . 17777 1 595 . 1 1 71 71 ILE N N 15 117.908 0.011 . 1 . . . . 71 I N . 17777 1 596 . 1 1 72 72 CYS H H 1 8.500 0.002 . 1 . . . . 72 C HN . 17777 1 597 . 1 1 72 72 CYS HA H 1 4.920 0.006 . 1 . . . . 72 C HA . 17777 1 598 . 1 1 72 72 CYS HB2 H 1 2.436 0.001 . 2 . . . . 72 C HB2 . 17777 1 599 . 1 1 72 72 CYS HB3 H 1 1.728 0.000 . 2 . . . . 72 C HB3 . 17777 1 600 . 1 1 72 72 CYS CB C 13 26.063 0.023 . 1 . . . . 72 C CB . 17777 1 601 . 1 1 72 72 CYS N N 15 127.450 0.012 . 1 . . . . 72 C N . 17777 1 602 . 1 1 73 73 GLN H H 1 8.494 0.008 . 1 . . . . 73 Q HN . 17777 1 603 . 1 1 73 73 GLN HA H 1 4.522 0.000 . 1 . . . . 73 Q HA . 17777 1 604 . 1 1 73 73 GLN HB2 H 1 1.905 0.000 . 2 . . . . 73 Q HB2 . 17777 1 605 . 1 1 73 73 GLN HB3 H 1 1.746 0.000 . 2 . . . . 73 Q HB3 . 17777 1 606 . 1 1 73 73 GLN HG2 H 1 2.085 0.000 . 2 . . . . 73 Q QG . 17777 1 607 . 1 1 73 73 GLN HG3 H 1 2.085 0.000 . 2 . . . . 73 Q QG . 17777 1 608 . 1 1 73 73 GLN HE21 H 1 7.373 0.000 . 2 . . . . 73 Q HE21 . 17777 1 609 . 1 1 73 73 GLN CB C 13 30.213 0.000 . 1 . . . . 73 Q CB . 17777 1 610 . 1 1 73 73 GLN N N 15 122.179 0.115 . 1 . . . . 73 Q N . 17777 1 611 . 1 1 74 74 PHE H H 1 9.307 0.001 . 1 . . . . 74 F HN . 17777 1 612 . 1 1 74 74 PHE HA H 1 5.566 0.008 . 1 . . . . 74 F HA . 17777 1 613 . 1 1 74 74 PHE HB2 H 1 2.673 0.010 . 2 . . . . 74 F HB2 . 17777 1 614 . 1 1 74 74 PHE HB3 H 1 2.248 0.007 . 2 . . . . 74 F HB3 . 17777 1 615 . 1 1 74 74 PHE HD1 H 1 6.891 0.021 . 3 . . . . 74 F QD . 17777 1 616 . 1 1 74 74 PHE HD2 H 1 6.891 0.021 . 3 . . . . 74 F QD . 17777 1 617 . 1 1 74 74 PHE CA C 13 53.704 0.006 . 1 . . . . 74 F CA . 17777 1 618 . 1 1 74 74 PHE CB C 13 39.254 0.136 . 1 . . . . 74 F CB . 17777 1 619 . 1 1 74 74 PHE CD1 C 13 130.01 0.000 . 3 . . . . 74 F CD1 . 17777 1 620 . 1 1 74 74 PHE N N 15 125.985 0.015 . 1 . . . . 74 F N . 17777 1 621 . 1 1 75 75 SER H H 1 9.315 0.001 . 1 . . . . 75 S HN . 17777 1 622 . 1 1 75 75 SER HA H 1 5.149 0.012 . 1 . . . . 75 S HA . 17777 1 623 . 1 1 75 75 SER HB2 H 1 3.605 0.012 . 2 . . . . 75 S HB2 . 17777 1 624 . 1 1 75 75 SER HB3 H 1 3.482 0.008 . 2 . . . . 75 S HB3 . 17777 1 625 . 1 1 75 75 SER CA C 13 54.382 0.004 . 1 . . . . 75 S CA . 17777 1 626 . 1 1 75 75 SER CB C 13 63.414 0.106 . 1 . . . . 75 S CB . 17777 1 627 . 1 1 75 75 SER N N 15 116.714 0.025 . 1 . . . . 75 S N . 17777 1 628 . 1 1 76 76 ASP H H 1 8.534 0.005 . 1 . . . . 76 D HN . 17777 1 629 . 1 1 76 76 ASP HA H 1 4.900 0.023 . 1 . . . . 76 D HA . 17777 1 630 . 1 1 76 76 ASP HB2 H 1 3.463 0.003 . 2 . . . . 76 D HB2 . 17777 1 631 . 1 1 76 76 ASP HB3 H 1 2.537 0.009 . 2 . . . . 76 D HB3 . 17777 1 632 . 1 1 76 76 ASP CA C 13 49.590 0.104 . 1 . . . . 76 D CA . 17777 1 633 . 1 1 76 76 ASP CB C 13 39.216 0.000 . 1 . . . . 76 D CB . 17777 1 634 . 1 1 76 76 ASP N N 15 120.484 0.057 . 1 . . . . 76 D N . 17777 1 635 . 1 1 77 77 GLU H H 1 8.596 0.002 . 1 . . . . 77 E HN . 17777 1 636 . 1 1 77 77 GLU HA H 1 4.124 0.005 . 1 . . . . 77 E HA . 17777 1 637 . 1 1 77 77 GLU HB2 H 1 2.198 0.008 . 2 . . . . 77 E QB . 17777 1 638 . 1 1 77 77 GLU HB3 H 1 2.198 0.008 . 2 . . . . 77 E QB . 17777 1 639 . 1 1 77 77 GLU HG2 H 1 2.350 0.004 . 2 . . . . 77 E QG . 17777 1 640 . 1 1 77 77 GLU HG3 H 1 2.350 0.004 . 2 . . . . 77 E QG . 17777 1 641 . 1 1 77 77 GLU CA C 13 56.242 0.057 . 1 . . . . 77 E CA . 17777 1 642 . 1 1 77 77 GLU N N 15 116.621 0.014 . 1 . . . . 77 E N . 17777 1 643 . 1 1 78 78 LYS H H 1 8.051 0.016 . 1 . . . . 78 K HN . 17777 1 644 . 1 1 78 78 LYS HA H 1 4.364 0.000 . 1 . . . . 78 K HA . 17777 1 645 . 1 1 78 78 LYS HB2 H 1 1.961 0.000 . 2 . . . . 78 K QB . 17777 1 646 . 1 1 78 78 LYS HB3 H 1 1.961 0.000 . 2 . . . . 78 K QB . 17777 1 647 . 1 1 78 78 LYS HG2 H 1 1.407 0.000 . 2 . . . . 78 K QG . 17777 1 648 . 1 1 78 78 LYS HG3 H 1 1.407 0.000 . 2 . . . . 78 K QG . 17777 1 649 . 1 1 78 78 LYS N N 15 118.118 0.023 . 1 . . . . 78 K N . 17777 1 650 . 1 1 79 79 GLY H H 1 8.120 0.012 . 1 . . . . 79 G HN . 17777 1 651 . 1 1 79 79 GLY HA2 H 1 3.607 0.000 . . . . . . 79 G HA1 . 17777 1 652 . 1 1 79 79 GLY HA3 H 1 4.073 0.000 . 2 . . . . 79 G HA2 . 17777 1 653 . 1 1 79 79 GLY N N 15 108.907 0.003 . 1 . . . . 79 G N . 17777 1 654 . 1 1 80 80 GLU H H 1 8.423 0.000 . 1 . . . . 80 E HN . 17777 1 655 . 1 1 80 80 GLU N N 15 122.795 0.009 . 1 . . . . 80 E N . 17777 1 656 . 1 1 81 81 GLN H H 1 8.533 0.003 . 1 . . . . 81 Q HN . 17777 1 657 . 1 1 81 81 GLN HA H 1 4.298 0.016 . 1 . . . . 81 Q HA . 17777 1 658 . 1 1 81 81 GLN HB2 H 1 1.913 0.000 . 2 . . . . 81 Q QB . 17777 1 659 . 1 1 81 81 GLN HB3 H 1 1.913 0.000 . 2 . . . . 81 Q QB . 17777 1 660 . 1 1 81 81 GLN HG2 H 1 2.257 0.000 . 2 . . . . 81 Q QG . 17777 1 661 . 1 1 81 81 GLN HG3 H 1 2.257 0.000 . 2 . . . . 81 Q QG . 17777 1 662 . 1 1 81 81 GLN CA C 13 53.703 0.000 . 1 . . . . 81 Q CA . 17777 1 663 . 1 1 81 81 GLN N N 15 123.093 0.009 . 1 . . . . 81 Q N . 17777 1 664 . 1 1 82 82 ILE H H 1 8.008 0.005 . 1 . . . . 82 I HN . 17777 1 665 . 1 1 82 82 ILE HA H 1 3.931 0.000 . 1 . . . . 82 I HA . 17777 1 666 . 1 1 82 82 ILE HB H 1 1.044 0.029 . 1 . . . . 82 I HB . 17777 1 667 . 1 1 82 82 ILE HG12 H 1 1.233 0.013 . 2 . . . . 82 I HG12 . 17777 1 668 . 1 1 82 82 ILE HG13 H 1 0.888 0.000 . 2 . . . . 82 I HG13 . 17777 1 669 . 1 1 82 82 ILE HG21 H 1 0.075 0.004 . . . . . . 82 I QG2 . 17777 1 670 . 1 1 82 82 ILE HG22 H 1 0.075 0.004 . . . . . . 82 I QG2 . 17777 1 671 . 1 1 82 82 ILE HG23 H 1 0.075 0.004 . . . . . . 82 I QG2 . 17777 1 672 . 1 1 82 82 ILE HD11 H 1 0.374 0.015 . . . . . . 82 I QD1 . 17777 1 673 . 1 1 82 82 ILE HD12 H 1 0.374 0.015 . . . . . . 82 I QD1 . 17777 1 674 . 1 1 82 82 ILE HD13 H 1 0.374 0.015 . . . . . . 82 I QD1 . 17777 1 675 . 1 1 82 82 ILE CB C 13 36.745 0.038 . 1 . . . . 82 I CB . 17777 1 676 . 1 1 82 82 ILE CG1 C 13 24.675 0.000 . 1 . . . . 82 I CG1 . 17777 1 677 . 1 1 82 82 ILE CG2 C 13 13.373 0.052 . 1 . . . . 82 I CG2 . 17777 1 678 . 1 1 82 82 ILE CD1 C 13 11.349 0.043 . 1 . . . . 82 I CD1 . 17777 1 679 . 1 1 82 82 ILE N N 15 126.444 0.016 . 1 . . . . 82 I N . 17777 1 680 . 1 1 83 83 ASP H H 1 8.387 0.001 . 1 . . . . 83 D HN . 17777 1 681 . 1 1 83 83 ASP HA H 1 4.565 0.000 . 1 . . . . 83 D HA . 17777 1 682 . 1 1 83 83 ASP HB2 H 1 2.577 0.000 . 2 . . . . 83 D HB2 . 17777 1 683 . 1 1 83 83 ASP HB3 H 1 2.472 0.000 . 2 . . . . 83 D HB3 . 17777 1 684 . 1 1 83 83 ASP N N 15 126.846 0.025 . 1 . . . . 83 D N . 17777 1 685 . 1 1 84 84 ILE H H 1 8.094 0.002 . 1 . . . . 84 I HN . 17777 1 686 . 1 1 84 84 ILE HA H 1 4.279 0.000 . 1 . . . . 84 I HA . 17777 1 687 . 1 1 84 84 ILE HB H 1 1.672 0.024 . 1 . . . . 84 I HB . 17777 1 688 . 1 1 84 84 ILE HG12 H 1 1.217 0.000 . 2 . . . . 84 I HG12 . 17777 1 689 . 1 1 84 84 ILE HG13 H 1 1.026 0.000 . 2 . . . . 84 I HG13 . 17777 1 690 . 1 1 84 84 ILE HG21 H 1 0.630 0.002 . . . . . . 84 I QG2 . 17777 1 691 . 1 1 84 84 ILE HG22 H 1 0.630 0.002 . . . . . . 84 I QG2 . 17777 1 692 . 1 1 84 84 ILE HG23 H 1 0.630 0.002 . . . . . . 84 I QG2 . 17777 1 693 . 1 1 84 84 ILE HD11 H 1 0.606 0.009 . . . . . . 84 I QD1 . 17777 1 694 . 1 1 84 84 ILE HD12 H 1 0.606 0.009 . . . . . . 84 I QD1 . 17777 1 695 . 1 1 84 84 ILE HD13 H 1 0.606 0.009 . . . . . . 84 I QD1 . 17777 1 696 . 1 1 84 84 ILE CG2 C 13 14.852 0.000 . 1 . . . . 84 I CG2 . 17777 1 697 . 1 1 84 84 ILE CD1 C 13 11.068 0.050 . 1 . . . . 84 I CD1 . 17777 1 698 . 1 1 84 84 ILE N N 15 120.975 0.018 . 1 . . . . 84 I N . 17777 1 699 . 1 1 85 85 ASN H H 1 8.763 0.002 . 1 . . . . 85 N HN . 17777 1 700 . 1 1 85 85 ASN HA H 1 4.718 0.000 . 1 . . . . 85 N HA . 17777 1 701 . 1 1 85 85 ASN HB2 H 1 3.041 0.000 . 2 . . . . 85 N HB2 . 17777 1 702 . 1 1 85 85 ASN HB3 H 1 2.924 0.000 . 2 . . . . 85 N HB3 . 17777 1 703 . 1 1 85 85 ASN N N 15 123.363 0.032 . 1 . . . . 85 N N . 17777 1 704 . 1 1 86 86 SER H H 1 8.727 0.003 . 1 . . . . 86 S HN . 17777 1 705 . 1 1 86 86 SER N N 15 120.558 0.007 . 1 . . . . 86 S N . 17777 1 706 . 1 1 87 87 GLN H H 1 8.143 0.001 . 1 . . . . 87 Q HN . 17777 1 707 . 1 1 87 87 GLN HA H 1 4.050 0.000 . 1 . . . . 87 Q HA . 17777 1 708 . 1 1 87 87 GLN HG2 H 1 2.028 0.000 . 2 . . . . 87 Q HG2 . 17777 1 709 . 1 1 87 87 GLN N N 15 120.972 0.000 . 1 . . . . 87 Q N . 17777 1 710 . 1 1 88 88 PHE H H 1 7.676 0.003 . 1 . . . . 88 F HN . 17777 1 711 . 1 1 88 88 PHE HA H 1 4.687 0.000 . 1 . . . . 88 F HA . 17777 1 712 . 1 1 88 88 PHE HB3 H 1 2.785 0.000 . 2 . . . . 88 F HB3 . 17777 1 713 . 1 1 88 88 PHE HD1 H 1 7.163 0.000 . 3 . . . . 88 F QD . 17777 1 714 . 1 1 88 88 PHE HD2 H 1 7.163 0.000 . 3 . . . . 88 F QD . 17777 1 715 . 1 1 88 88 PHE N N 15 115.532 0.009 . 1 . . . . 88 F N . 17777 1 716 . 1 1 89 89 ASN H H 1 8.468 0.003 . 1 . . . . 89 N HN . 17777 1 717 . 1 1 89 89 ASN HA H 1 4.493 0.000 . 1 . . . . 89 N HA . 17777 1 718 . 1 1 89 89 ASN HB2 H 1 3.274 0.008 . 2 . . . . 89 N HB2 . 17777 1 719 . 1 1 89 89 ASN HB3 H 1 3.146 0.130 . 2 . . . . 89 N HB3 . 17777 1 720 . 1 1 89 89 ASN CB C 13 35.098 0.044 . 1 . . . . 89 N CB . 17777 1 721 . 1 1 89 89 ASN N N 15 118.545 0.073 . 1 . . . . 89 N N . 17777 1 722 . 1 1 90 90 SER H H 1 7.537 0.008 . 1 . . . . 90 S HN . 17777 1 723 . 1 1 90 90 SER HA H 1 5.573 0.023 . 1 . . . . 90 S HA . 17777 1 724 . 1 1 90 90 SER HB2 H 1 3.544 0.004 . 2 . . . . 90 S HB2 . 17777 1 725 . 1 1 90 90 SER HB3 H 1 3.469 0.006 . 2 . . . . 90 S HB3 . 17777 1 726 . 1 1 90 90 SER CA C 13 53.742 0.000 . 1 . . . . 90 S CA . 17777 1 727 . 1 1 90 90 SER CB C 13 64.543 0.077 . 1 . . . . 90 S CB . 17777 1 728 . 1 1 90 90 SER N N 15 110.305 0.069 . 1 . . . . 90 S N . 17777 1 729 . 1 1 91 91 PHE H H 1 8.489 0.001 . 1 . . . . 91 F HN . 17777 1 730 . 1 1 91 91 PHE HA H 1 4.854 0.000 . 1 . . . . 91 F HA . 17777 1 731 . 1 1 91 91 PHE HB2 H 1 2.931 0.008 . 2 . . . . 91 F HB2 . 17777 1 732 . 1 1 91 91 PHE HB3 H 1 3.081 0.000 . 2 . . . . 91 F HB3 . 17777 1 733 . 1 1 91 91 PHE HD1 H 1 6.587 0.007 . 3 . . . . 91 F QD . 17777 1 734 . 1 1 91 91 PHE HD2 H 1 6.587 0.007 . 3 . . . . 91 F QD . 17777 1 735 . 1 1 91 91 PHE HE1 H 1 5.973 0.006 . 3 . . . . 91 F QE . 17777 1 736 . 1 1 91 91 PHE HE2 H 1 5.973 0.006 . 3 . . . . 91 F QE . 17777 1 737 . 1 1 91 91 PHE CD1 C 13 129.36 0.000 . 3 . . . . 91 F CD1 . 17777 1 738 . 1 1 91 91 PHE N N 15 116.509 0.020 . 1 . . . . 91 F N . 17777 1 739 . 1 1 92 92 GLU H H 1 8.540 0.002 . 1 . . . . 92 E HN . 17777 1 740 . 1 1 92 92 GLU HA H 1 5.346 0.009 . 1 . . . . 92 E HA . 17777 1 741 . 1 1 92 92 GLU HB2 H 1 1.829 0.007 . 2 . . . . 92 E QB . 17777 1 742 . 1 1 92 92 GLU HB3 H 1 1.829 0.007 . 2 . . . . 92 E QB . 17777 1 743 . 1 1 92 92 GLU HG2 H 1 2.013 0.013 . 2 . . . . 92 E QG . 17777 1 744 . 1 1 92 92 GLU HG3 H 1 2.013 0.013 . 2 . . . . 92 E QG . 17777 1 745 . 1 1 92 92 GLU CA C 13 51.709 0.014 . 1 . . . . 92 E CA . 17777 1 746 . 1 1 92 92 GLU CB C 13 30.203 0.011 . 1 . . . . 92 E CB . 17777 1 747 . 1 1 92 92 GLU CG C 13 33.704 0.003 . 1 . . . . 92 E CG . 17777 1 748 . 1 1 92 92 GLU N N 15 120.099 0.010 . 1 . . . . 92 E N . 17777 1 749 . 1 1 93 93 TYR H H 1 9.114 0.010 . 1 . . . . 93 Y HN . 17777 1 750 . 1 1 93 93 TYR HA H 1 4.543 0.006 . 1 . . . . 93 Y HA . 17777 1 751 . 1 1 93 93 TYR HB2 H 1 3.093 0.006 . 2 . . . . 93 Y HB2 . 17777 1 752 . 1 1 93 93 TYR HB3 H 1 2.845 0.002 . 2 . . . . 93 Y HB3 . 17777 1 753 . 1 1 93 93 TYR HD1 H 1 7.015 0.021 . 3 . . . . 93 Y QD . 17777 1 754 . 1 1 93 93 TYR HD2 H 1 7.015 0.021 . 3 . . . . 93 Y QD . 17777 1 755 . 1 1 93 93 TYR HE1 H 1 6.760 0.000 . 3 . . . . 93 Y QE . 17777 1 756 . 1 1 93 93 TYR HE2 H 1 6.760 0.000 . 3 . . . . 93 Y QE . 17777 1 757 . 1 1 93 93 TYR N N 15 125.415 0.031 . 1 . . . . 93 Y N . 17777 1 758 . 1 1 94 94 ASP H H 1 8.765 0.008 . 1 . . . . 94 D HN . 17777 1 759 . 1 1 94 94 ASP HB2 H 1 2.910 0.004 . 2 . . . . 94 D HB2 . 17777 1 760 . 1 1 94 94 ASP HB3 H 1 2.324 0.342 . 2 . . . . 94 D HB3 . 17777 1 761 . 1 1 94 94 ASP CB C 13 36.848 0.147 . 1 . . . . 94 D CB . 17777 1 762 . 1 1 94 94 ASP N N 15 127.466 0.092 . 1 . . . . 94 D N . 17777 1 763 . 1 1 95 95 GLY H H 1 8.477 0.001 . 1 . . . . 95 G HN . 17777 1 764 . 1 1 95 95 GLY HA2 H 1 3.518 0.000 . 2 . . . . 95 G HA2 . 17777 1 765 . 1 1 95 95 GLY N N 15 103.962 0.006 . 1 . . . . 95 G N . 17777 1 766 . 1 1 96 96 ILE H H 1 8.039 0.002 . 1 . . . . 96 I HN . 17777 1 767 . 1 1 96 96 ILE HA H 1 3.988 0.008 . 1 . . . . 96 I HA . 17777 1 768 . 1 1 96 96 ILE HB H 1 1.948 0.019 . 1 . . . . 96 I HB . 17777 1 769 . 1 1 96 96 ILE HG12 H 1 1.608 0.034 . 2 . . . . 96 I HG12 . 17777 1 770 . 1 1 96 96 ILE HG13 H 1 0.888 0.002 . 2 . . . . 96 I HG13 . 17777 1 771 . 1 1 96 96 ILE HG21 H 1 0.092 0.011 . . . . . . 96 I QG2 . 17777 1 772 . 1 1 96 96 ILE HG22 H 1 0.092 0.011 . . . . . . 96 I QG2 . 17777 1 773 . 1 1 96 96 ILE HG23 H 1 0.092 0.011 . . . . . . 96 I QG2 . 17777 1 774 . 1 1 96 96 ILE HD11 H 1 0.880 0.015 . . . . . . 96 I QD1 . 17777 1 775 . 1 1 96 96 ILE HD12 H 1 0.880 0.015 . . . . . . 96 I QD1 . 17777 1 776 . 1 1 96 96 ILE HD13 H 1 0.880 0.015 . . . . . . 96 I QD1 . 17777 1 777 . 1 1 96 96 ILE CA C 13 57.908 0.000 . 1 . . . . 96 I CA . 17777 1 778 . 1 1 96 96 ILE CB C 13 36.197 0.000 . 1 . . . . 96 I CB . 17777 1 779 . 1 1 96 96 ILE CG1 C 13 24.917 0.015 . 1 . . . . 96 I CG1 . 17777 1 780 . 1 1 96 96 ILE CG2 C 13 16.001 0.030 . 1 . . . . 96 I CG2 . 17777 1 781 . 1 1 96 96 ILE CD1 C 13 11.451 0.012 . 1 . . . . 96 I CD1 . 17777 1 782 . 1 1 96 96 ILE N N 15 123.977 0.027 . 1 . . . . 96 I N . 17777 1 783 . 1 1 97 97 SER H H 1 8.042 0.006 . 1 . . . . 97 S HN . 17777 1 784 . 1 1 97 97 SER HA H 1 4.815 0.006 . 1 . . . . 97 S HA . 17777 1 785 . 1 1 97 97 SER HB2 H 1 3.636 0.006 . 2 . . . . 97 S QB . 17777 1 786 . 1 1 97 97 SER HB3 H 1 3.636 0.006 . 2 . . . . 97 S QB . 17777 1 787 . 1 1 97 97 SER CA C 13 54.420 0.033 . 1 . . . . 97 S CA . 17777 1 788 . 1 1 97 97 SER CB C 13 61.793 0.012 . 1 . . . . 97 S CB . 17777 1 789 . 1 1 97 97 SER N N 15 119.722 0.061 . 1 . . . . 97 S N . 17777 1 790 . 1 1 98 98 PHE H H 1 8.582 0.002 . 1 . . . . 98 F HN . 17777 1 791 . 1 1 98 98 PHE HA H 1 5.037 0.015 . 1 . . . . 98 F HA . 17777 1 792 . 1 1 98 98 PHE HB2 H 1 1.502 0.005 . 2 . . . . 98 F HB2 . 17777 1 793 . 1 1 98 98 PHE HB3 H 1 2.107 0.009 . 2 . . . . 98 F HB3 . 17777 1 794 . 1 1 98 98 PHE HD1 H 1 6.635 0.014 . 3 . . . . 98 F QD . 17777 1 795 . 1 1 98 98 PHE HD2 H 1 6.635 0.014 . 3 . . . . 98 F QD . 17777 1 796 . 1 1 98 98 PHE HE1 H 1 6.974 0.108 . 3 . . . . 98 F QE . 17777 1 797 . 1 1 98 98 PHE HE2 H 1 6.974 0.108 . 3 . . . . 98 F QE . 17777 1 798 . 1 1 98 98 PHE CA C 13 53.790 0.057 . 1 . . . . 98 F CA . 17777 1 799 . 1 1 98 98 PHE CD1 C 13 129.71 0.035 . 3 . . . . 98 F CD1 . 17777 1 800 . 1 1 98 98 PHE CE1 C 13 127.59 0.042 . 3 . . . . 98 F CE1 . 17777 1 801 . 1 1 98 98 PHE N N 15 123.561 0.068 . 1 . . . . 98 F N . 17777 1 802 . 1 1 99 99 HIS H H 1 9.095 0.002 . 1 . . . . 99 H HN . 17777 1 803 . 1 1 99 99 HIS HA H 1 5.121 0.025 . 1 . . . . 99 H HA . 17777 1 804 . 1 1 99 99 HIS HB2 H 1 3.084 0.013 . 2 . . . . 99 H QB . 17777 1 805 . 1 1 99 99 HIS HB3 H 1 3.084 0.013 . 2 . . . . 99 H QB . 17777 1 806 . 1 1 99 99 HIS HD2 H 1 6.777 0.044 . 1 . . . . 99 H HD2 . 17777 1 807 . 1 1 99 99 HIS CB C 13 29.723 0.027 . 1 . . . . 99 H CB . 17777 1 808 . 1 1 99 99 HIS CD2 C 13 118.876 0.036 . 1 . . . . 99 H CD2 . 17777 1 809 . 1 1 99 99 HIS N N 15 119.438 0.009 . 1 . . . . 99 H N . 17777 1 810 . 1 1 100 100 LEU H H 1 8.640 0.001 . 1 . . . . 100 L HN . 17777 1 811 . 1 1 100 100 LEU HA H 1 4.856 0.006 . 1 . . . . 100 L HA . 17777 1 812 . 1 1 100 100 LEU HB2 H 1 1.793 0.004 . 2 . . . . 100 L HB2 . 17777 1 813 . 1 1 100 100 LEU HB3 H 1 1.377 0.000 . 2 . . . . 100 L HB3 . 17777 1 814 . 1 1 100 100 LEU HD11 H 1 0.685 0.010 . . . . . . 100 L QQD . 17777 1 815 . 1 1 100 100 LEU HD12 H 1 0.685 0.010 . . . . . . 100 L QQD . 17777 1 816 . 1 1 100 100 LEU HD13 H 1 0.685 0.010 . . . . . . 100 L QQD . 17777 1 817 . 1 1 100 100 LEU HD21 H 1 0.685 0.010 . . . . . . 100 L QQD . 17777 1 818 . 1 1 100 100 LEU HD22 H 1 0.685 0.010 . . . . . . 100 L QQD . 17777 1 819 . 1 1 100 100 LEU HD23 H 1 0.685 0.010 . . . . . . 100 L QQD . 17777 1 820 . 1 1 100 100 LEU CB C 13 41.223 0.000 . 1 . . . . 100 L CB . 17777 1 821 . 1 1 100 100 LEU CD1 C 13 22.783 0.000 . 2 . . . . 100 L CD1 . 17777 1 822 . 1 1 100 100 LEU N N 15 127.001 0.009 . 1 . . . . 100 L N . 17777 1 823 . 1 1 101 101 LYS H H 1 9.141 0.001 . 1 . . . . 101 K HN . 17777 1 824 . 1 1 101 101 LYS N N 15 127.328 0.044 . 1 . . . . 101 K N . 17777 1 825 . 1 1 102 102 ASN HA H 1 4.590 0.004 . 1 . . . . 102 N HA . 17777 1 826 . 1 1 102 102 ASN CA C 13 50.310 0.000 . 1 . . . . 102 N CA . 17777 1 827 . 1 1 103 103 MET H H 1 7.942 0.000 . 1 . . . . 103 M HN . 17777 1 828 . 1 1 103 103 MET N N 15 122.351 0.000 . 1 . . . . 103 M N . 17777 1 829 . 1 1 105 105 GLU HA H 1 4.213 0.000 . 1 . . . . 105 E HA . 17777 1 830 . 1 1 106 106 ASP H H 1 8.291 0.011 . 1 . . . . 106 D HN . 17777 1 831 . 1 1 106 106 ASP HA H 1 4.547 0.000 . 1 . . . . 106 D HA . 17777 1 832 . 1 1 106 106 ASP N N 15 122.018 0.000 . 1 . . . . 106 D N . 17777 1 833 . 1 1 107 107 LYS H H 1 7.712 0.002 . 1 . . . . 107 K HN . 17777 1 834 . 1 1 107 107 LYS N N 15 126.005 0.000 . 1 . . . . 107 K N . 17777 1 stop_ save_