data_16568 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16568 _Entry.Title ; Solution Structure of Domain IV from the YbbR family protein of Desulfitobacterium hafniense ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-10-19 _Entry.Accession_date 2009-10-19 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Adam Barb . W. . 16568 2 Hsiau-Wei Lee . . . 16568 3 Rachel Belote . L. . 16568 4 Colleen Ciccosanti . . . 16568 5 Keith Hamilton . . . 16568 6 T. Acton . B. . 16568 7 Rong Xiao . . . 16568 8 John Everett . K. . 16568 9 Gaetano Montelione . T. . 16568 10 James Prestegard . H. . 16568 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 'PSI, Protein Structure Initiative' 'Northeast Structural Genomics Consortium' . 16568 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'beta strand' . 16568 'figure 8' . 16568 'figure eight' . 16568 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16568 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 353 16568 '15N chemical shifts' 80 16568 '1H chemical shifts' 546 16568 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 . . 2014-05-16 2009-10-19 update BMRB 'update entry citation' 16568 1 . . 2009-11-04 2009-10-19 original author 'original release' 16568 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16568 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21154411 _Citation.Full_citation . _Citation.Title 'Structures of domains I and IV from YbbR are representative of a widely distributed protein family.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 20 _Citation.Journal_issue 2 _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 396 _Citation.Page_last 405 _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 Adam Barb . W. . 16568 1 2 John Cort . R. . 16568 1 3 Jayaraman Seetharaman . . . 16568 1 4 Scott Lew . . . 16568 1 5 Hsiau-Wei Lee . . . 16568 1 6 Thomas Acton . . . 16568 1 7 Rong Xiao . . . 16568 1 8 Michael Kennedy . A. . 16568 1 9 Liang Tong . . . 16568 1 10 Gaetano Montelione . T. . 16568 1 11 James Prestegard . H. . 16568 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16568 _Assembly.ID 1 _Assembly.Name DhR29a _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _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 . _Assembly.Molecular_mass 11253 _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 DhR29a 1 $DhR29a A . yes native no no . . . 16568 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID unknown 16568 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DhR29a _Entity.Sf_category entity _Entity.Sf_framecode DhR29a _Entity.Entry_ID 16568 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DhR29a _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 ; MKTLYDLPIVLRNLPEDLVL EKPLPEVSVTIRAYPEILNN LTKEQISLWIDATGKAVGEH TVKIYWQLPAGIEMVSIPDV TYTLKAKEDPLEHHHHHH ; _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 98 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 PDB 2L3U . "Solution Structure Of Domain Iv From The Ybbr Family Protein Of Desulfitobacterium Hafniense: Northeast Structural Genomics Con" . . . . . 100.00 98 100.00 100.00 1.23e-62 . . . . 16568 1 2 no DBJ BAE86277 . "hypothetical protein [Desulfitobacterium hafniense Y51]" . . . . . 90.82 437 100.00 100.00 7.99e-53 . . . . 16568 1 3 no EMBL CDX04750 . "YbbR protein [Desulfitobacterium hafniense]" . . . . . 90.82 437 100.00 100.00 8.60e-53 . . . . 16568 1 4 no GB ACL18896 . "YbbR family protein [Desulfitobacterium hafniense DCB-2]" . . . . . 90.82 437 100.00 100.00 6.75e-53 . . . . 16568 1 5 no GB EHL08933 . "YbbR-like protein [Desulfitobacterium hafniense DP7]" . . . . . 90.82 439 100.00 100.00 7.24e-53 . . . . 16568 1 6 no REF WP_011461864 . "hypothetical protein [Desulfitobacterium hafniense]" . . . . . 90.82 437 100.00 100.00 7.99e-53 . . . . 16568 1 7 no REF WP_015943054 . "hypothetical protein [Desulfitobacterium hafniense]" . . . . . 90.82 437 100.00 100.00 6.75e-53 . . . . 16568 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID unknown 16568 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 . MET . 16568 1 2 . LYS . 16568 1 3 . THR . 16568 1 4 . LEU . 16568 1 5 . TYR . 16568 1 6 . ASP . 16568 1 7 . LEU . 16568 1 8 . PRO . 16568 1 9 . ILE . 16568 1 10 . VAL . 16568 1 11 . LEU . 16568 1 12 . ARG . 16568 1 13 . ASN . 16568 1 14 . LEU . 16568 1 15 . PRO . 16568 1 16 . GLU . 16568 1 17 . ASP . 16568 1 18 . LEU . 16568 1 19 . VAL . 16568 1 20 . LEU . 16568 1 21 . GLU . 16568 1 22 . LYS . 16568 1 23 . PRO . 16568 1 24 . LEU . 16568 1 25 . PRO . 16568 1 26 . GLU . 16568 1 27 . VAL . 16568 1 28 . SER . 16568 1 29 . VAL . 16568 1 30 . THR . 16568 1 31 . ILE . 16568 1 32 . ARG . 16568 1 33 . ALA . 16568 1 34 . TYR . 16568 1 35 . PRO . 16568 1 36 . GLU . 16568 1 37 . ILE . 16568 1 38 . LEU . 16568 1 39 . ASN . 16568 1 40 . ASN . 16568 1 41 . LEU . 16568 1 42 . THR . 16568 1 43 . LYS . 16568 1 44 . GLU . 16568 1 45 . GLN . 16568 1 46 . ILE . 16568 1 47 . SER . 16568 1 48 . LEU . 16568 1 49 . TRP . 16568 1 50 . ILE . 16568 1 51 . ASP . 16568 1 52 . ALA . 16568 1 53 . THR . 16568 1 54 . GLY . 16568 1 55 . LYS . 16568 1 56 . ALA . 16568 1 57 . VAL . 16568 1 58 . GLY . 16568 1 59 . GLU . 16568 1 60 . HIS . 16568 1 61 . THR . 16568 1 62 . VAL . 16568 1 63 . LYS . 16568 1 64 . ILE . 16568 1 65 . TYR . 16568 1 66 . TRP . 16568 1 67 . GLN . 16568 1 68 . LEU . 16568 1 69 . PRO . 16568 1 70 . ALA . 16568 1 71 . GLY . 16568 1 72 . ILE . 16568 1 73 . GLU . 16568 1 74 . MET . 16568 1 75 . VAL . 16568 1 76 . SER . 16568 1 77 . ILE . 16568 1 78 . PRO . 16568 1 79 . ASP . 16568 1 80 . VAL . 16568 1 81 . THR . 16568 1 82 . TYR . 16568 1 83 . THR . 16568 1 84 . LEU . 16568 1 85 . LYS . 16568 1 86 . ALA . 16568 1 87 . LYS . 16568 1 88 . GLU . 16568 1 89 . ASP . 16568 1 90 . PRO . 16568 1 91 . LEU . 16568 1 92 . GLU . 16568 1 93 . HIS . 16568 1 94 . HIS . 16568 1 95 . HIS . 16568 1 96 . HIS . 16568 1 97 . HIS . 16568 1 98 . HIS . 16568 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 . MET 1 1 16568 1 . LYS 2 2 16568 1 . THR 3 3 16568 1 . LEU 4 4 16568 1 . TYR 5 5 16568 1 . ASP 6 6 16568 1 . LEU 7 7 16568 1 . PRO 8 8 16568 1 . ILE 9 9 16568 1 . VAL 10 10 16568 1 . LEU 11 11 16568 1 . ARG 12 12 16568 1 . ASN 13 13 16568 1 . LEU 14 14 16568 1 . PRO 15 15 16568 1 . GLU 16 16 16568 1 . ASP 17 17 16568 1 . LEU 18 18 16568 1 . VAL 19 19 16568 1 . LEU 20 20 16568 1 . GLU 21 21 16568 1 . LYS 22 22 16568 1 . PRO 23 23 16568 1 . LEU 24 24 16568 1 . PRO 25 25 16568 1 . GLU 26 26 16568 1 . VAL 27 27 16568 1 . SER 28 28 16568 1 . VAL 29 29 16568 1 . THR 30 30 16568 1 . ILE 31 31 16568 1 . ARG 32 32 16568 1 . ALA 33 33 16568 1 . TYR 34 34 16568 1 . PRO 35 35 16568 1 . GLU 36 36 16568 1 . ILE 37 37 16568 1 . LEU 38 38 16568 1 . ASN 39 39 16568 1 . ASN 40 40 16568 1 . LEU 41 41 16568 1 . THR 42 42 16568 1 . LYS 43 43 16568 1 . GLU 44 44 16568 1 . GLN 45 45 16568 1 . ILE 46 46 16568 1 . SER 47 47 16568 1 . LEU 48 48 16568 1 . TRP 49 49 16568 1 . ILE 50 50 16568 1 . ASP 51 51 16568 1 . ALA 52 52 16568 1 . THR 53 53 16568 1 . GLY 54 54 16568 1 . LYS 55 55 16568 1 . ALA 56 56 16568 1 . VAL 57 57 16568 1 . GLY 58 58 16568 1 . GLU 59 59 16568 1 . HIS 60 60 16568 1 . THR 61 61 16568 1 . VAL 62 62 16568 1 . LYS 63 63 16568 1 . ILE 64 64 16568 1 . TYR 65 65 16568 1 . TRP 66 66 16568 1 . GLN 67 67 16568 1 . LEU 68 68 16568 1 . PRO 69 69 16568 1 . ALA 70 70 16568 1 . GLY 71 71 16568 1 . ILE 72 72 16568 1 . GLU 73 73 16568 1 . MET 74 74 16568 1 . VAL 75 75 16568 1 . SER 76 76 16568 1 . ILE 77 77 16568 1 . PRO 78 78 16568 1 . ASP 79 79 16568 1 . VAL 80 80 16568 1 . THR 81 81 16568 1 . TYR 82 82 16568 1 . THR 83 83 16568 1 . LEU 84 84 16568 1 . LYS 85 85 16568 1 . ALA 86 86 16568 1 . LYS 87 87 16568 1 . GLU 88 88 16568 1 . ASP 89 89 16568 1 . PRO 90 90 16568 1 . LEU 91 91 16568 1 . GLU 92 92 16568 1 . HIS 93 93 16568 1 . HIS 94 94 16568 1 . HIS 95 95 16568 1 . HIS 96 96 16568 1 . HIS 97 97 16568 1 . HIS 98 98 16568 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 16568 _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 $DhR29a . 49338 organism . 'Desulfitobacterium hafniense' 'Desulfitobacterium hafniense' . . Eubacteria . Desulfitobacterium hafniense . . . . . . . . . . . . . . . . . . . . . 16568 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 16568 _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 $DhR29a . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'pET 21' . . . . . . 16568 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16568 _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 DhR29a '[U-100% 13C; U-100% 15N]' . . 1 $DhR29a . . 1 . . mM . . . . 16568 1 2 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 16568 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16568 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16568 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16568 _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 DhR29a [U-13C] . . 1 $DhR29a . . 1 . . mM . . . . 16568 2 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16568 2 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 16568 2 4 'Pf1 phage' 'natural abundance' . . . . . . 1 . . mg . . . . 16568 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16568 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16568 _Sample.ID 3 _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 DhR29a 'natural abundance' . . 1 $DhR29a . . 1 . . mM . . . . 16568 3 2 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 16568 3 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16568 3 4 acrylamide 'natural abundance' . . . . . . 7 . . % . . . . 16568 3 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16568 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16568 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 16568 1 pH 6.5 . pH 16568 1 pressure 1 . atm 16568 1 temperature 298 . K 16568 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 16568 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16568 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16568 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 16568 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 16568 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16568 2 'data analysis' 16568 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16568 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16568 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16568 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16568 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16568 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16568 4 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16568 _Software.ID 5 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16568 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16568 5 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 16568 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 16568 _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 Varian INOVA . 600 . . . 16568 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 16568 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16568 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16568 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16568 1 4 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16568 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16568 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16568 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16568 1 8 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16568 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16568 1 10 '3D HNCO' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16568 1 11 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16568 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 16568 _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 . . . . . . . . . 16568 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16568 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16568 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 16568 _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 0.05 _Assigned_chem_shift_list.Chem_shift_13C_err 0.25 _Assigned_chem_shift_list.Chem_shift_15N_err 0.25 _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 2 '3D HNCACB' . . . 16568 1 3 '3D HN(CO)CA' . . . 16568 1 5 '3D HCCH-TOCSY' . . . 16568 1 8 '3D HNCO' . . . 16568 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $NMRView . . 16568 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 6 6 ASP C C 13 174.750 0.25 . 1 . . . . 6 D C . 16568 1 2 . 1 1 6 6 ASP CA C 13 55.079 0.25 . 1 . . . . 6 D CA . 16568 1 3 . 1 1 6 6 ASP CB C 13 38.799 0.25 . 1 . . . . 6 D CB . 16568 1 4 . 1 1 7 7 LEU H H 1 9.403 0.05 . 1 . . . . 7 L H . 16568 1 5 . 1 1 7 7 LEU HB2 H 1 1.730 0.05 . 2 . . . . 7 L HB2 . 16568 1 6 . 1 1 7 7 LEU HB3 H 1 1.460 0.05 . 2 . . . . 7 L HB3 . 16568 1 7 . 1 1 7 7 LEU HD11 H 1 0.810 0.05 . 2 . . . . 7 L HD11 . 16568 1 8 . 1 1 7 7 LEU HD12 H 1 0.810 0.05 . 2 . . . . 7 L HD11 . 16568 1 9 . 1 1 7 7 LEU HD13 H 1 0.810 0.05 . 2 . . . . 7 L HD11 . 16568 1 10 . 1 1 7 7 LEU HD21 H 1 0.670 0.05 . 2 . . . . 7 L HD21 . 16568 1 11 . 1 1 7 7 LEU HD22 H 1 0.670 0.05 . 2 . . . . 7 L HD21 . 16568 1 12 . 1 1 7 7 LEU HD23 H 1 0.670 0.05 . 2 . . . . 7 L HD21 . 16568 1 13 . 1 1 7 7 LEU HG H 1 1.580 0.05 . 1 . . . . 7 L HG . 16568 1 14 . 1 1 7 7 LEU CA C 13 53.136 0.25 . 1 . . . . 7 L CA . 16568 1 15 . 1 1 7 7 LEU CB C 13 41.601 0.25 . 1 . . . . 7 L CB . 16568 1 16 . 1 1 7 7 LEU CD2 C 13 24.100 0.25 . 2 . . . . 7 L CD2 . 16568 1 17 . 1 1 7 7 LEU CG C 13 25.850 0.25 . 1 . . . . 7 L CG . 16568 1 18 . 1 1 7 7 LEU N N 15 123.103 0.25 . 1 . . . . 7 L N . 16568 1 19 . 1 1 8 8 PRO HA H 1 4.880 0.05 . 1 . . . . 8 P HA . 16568 1 20 . 1 1 8 8 PRO HB2 H 1 2.230 0.05 . 2 . . . . 8 P HB2 . 16568 1 21 . 1 1 8 8 PRO C C 13 175.617 0.25 . 1 . . . . 8 P C . 16568 1 22 . 1 1 8 8 PRO CA C 13 61.559 0.25 . 1 . . . . 8 P CA . 16568 1 23 . 1 1 8 8 PRO CB C 13 32.973 0.25 . 1 . . . . 8 P CB . 16568 1 24 . 1 1 9 9 ILE H H 1 8.721 0.05 . 1 . . . . 9 I H . 16568 1 25 . 1 1 9 9 ILE HA H 1 4.156 0.05 . 1 . . . . 9 I HA . 16568 1 26 . 1 1 9 9 ILE HB H 1 1.532 0.05 . 1 . . . . 9 I HB . 16568 1 27 . 1 1 9 9 ILE HD11 H 1 0.854 0.05 . 1 . . . . 9 I HD11 . 16568 1 28 . 1 1 9 9 ILE HD12 H 1 0.854 0.05 . 1 . . . . 9 I HD11 . 16568 1 29 . 1 1 9 9 ILE HD13 H 1 0.854 0.05 . 1 . . . . 9 I HD11 . 16568 1 30 . 1 1 9 9 ILE HG12 H 1 1.777 0.05 . 2 . . . . 9 I HG12 . 16568 1 31 . 1 1 9 9 ILE HG13 H 1 1.530 0.05 . 2 . . . . 9 I HG13 . 16568 1 32 . 1 1 9 9 ILE HG21 H 1 0.708 0.05 . 1 . . . . 9 I HG21 . 16568 1 33 . 1 1 9 9 ILE HG22 H 1 0.708 0.05 . 1 . . . . 9 I HG21 . 16568 1 34 . 1 1 9 9 ILE HG23 H 1 0.708 0.05 . 1 . . . . 9 I HG21 . 16568 1 35 . 1 1 9 9 ILE C C 13 175.726 0.25 . 1 . . . . 9 I C . 16568 1 36 . 1 1 9 9 ILE CA C 13 60.104 0.25 . 1 . . . . 9 I CA . 16568 1 37 . 1 1 9 9 ILE CB C 13 41.286 0.25 . 1 . . . . 9 I CB . 16568 1 38 . 1 1 9 9 ILE CD1 C 13 15.400 0.25 . 1 . . . . 9 I CD1 . 16568 1 39 . 1 1 9 9 ILE CG2 C 13 19.248 0.25 . 1 . . . . 9 I CG2 . 16568 1 40 . 1 1 9 9 ILE N N 15 118.531 0.25 . 1 . . . . 9 I N . 16568 1 41 . 1 1 10 10 VAL H H 1 8.229 0.05 . 1 . . . . 10 V H . 16568 1 42 . 1 1 10 10 VAL HA H 1 4.146 0.05 . 1 . . . . 10 V HA . 16568 1 43 . 1 1 10 10 VAL HB H 1 2.196 0.05 . 1 . . . . 10 V HB . 16568 1 44 . 1 1 10 10 VAL HG11 H 1 1.076 0.05 . 2 . . . . 10 V HG11 . 16568 1 45 . 1 1 10 10 VAL HG12 H 1 1.076 0.05 . 2 . . . . 10 V HG11 . 16568 1 46 . 1 1 10 10 VAL HG13 H 1 1.076 0.05 . 2 . . . . 10 V HG11 . 16568 1 47 . 1 1 10 10 VAL HG21 H 1 0.900 0.05 . 2 . . . . 10 V HG21 . 16568 1 48 . 1 1 10 10 VAL HG22 H 1 0.900 0.05 . 2 . . . . 10 V HG21 . 16568 1 49 . 1 1 10 10 VAL HG23 H 1 0.900 0.05 . 2 . . . . 10 V HG21 . 16568 1 50 . 1 1 10 10 VAL C C 13 174.221 0.25 . 1 . . . . 10 V C . 16568 1 51 . 1 1 10 10 VAL CA C 13 62.271 0.25 . 1 . . . . 10 V CA . 16568 1 52 . 1 1 10 10 VAL CB C 13 33.507 0.25 . 1 . . . . 10 V CB . 16568 1 53 . 1 1 10 10 VAL CG1 C 13 22.145 0.25 . 2 . . . . 10 V CG1 . 16568 1 54 . 1 1 10 10 VAL CG2 C 13 21.322 0.25 . 2 . . . . 10 V CG2 . 16568 1 55 . 1 1 10 10 VAL N N 15 126.782 0.25 . 1 . . . . 10 V N . 16568 1 56 . 1 1 11 11 LEU H H 1 8.533 0.05 . 1 . . . . 11 L H . 16568 1 57 . 1 1 11 11 LEU HA H 1 4.615 0.05 . 1 . . . . 11 L HA . 16568 1 58 . 1 1 11 11 LEU HB2 H 1 1.869 0.05 . 2 . . . . 11 L HB2 . 16568 1 59 . 1 1 11 11 LEU HB3 H 1 1.273 0.05 . 2 . . . . 11 L HB3 . 16568 1 60 . 1 1 11 11 LEU HD11 H 1 0.795 0.05 . 2 . . . . 11 L HD11 . 16568 1 61 . 1 1 11 11 LEU HD12 H 1 0.795 0.05 . 2 . . . . 11 L HD11 . 16568 1 62 . 1 1 11 11 LEU HD13 H 1 0.795 0.05 . 2 . . . . 11 L HD11 . 16568 1 63 . 1 1 11 11 LEU HD21 H 1 0.642 0.05 . 2 . . . . 11 L HD21 . 16568 1 64 . 1 1 11 11 LEU HD22 H 1 0.642 0.05 . 2 . . . . 11 L HD21 . 16568 1 65 . 1 1 11 11 LEU HD23 H 1 0.642 0.05 . 2 . . . . 11 L HD21 . 16568 1 66 . 1 1 11 11 LEU HG H 1 1.327 0.05 . 1 . . . . 11 L HG . 16568 1 67 . 1 1 11 11 LEU C C 13 176.048 0.25 . 1 . . . . 11 L C . 16568 1 68 . 1 1 11 11 LEU CA C 13 54.172 0.25 . 1 . . . . 11 L CA . 16568 1 69 . 1 1 11 11 LEU CB C 13 42.865 0.25 . 1 . . . . 11 L CB . 16568 1 70 . 1 1 11 11 LEU CD1 C 13 24.468 0.25 . 2 . . . . 11 L CD1 . 16568 1 71 . 1 1 11 11 LEU CD2 C 13 24.903 0.25 . 2 . . . . 11 L CD2 . 16568 1 72 . 1 1 11 11 LEU N N 15 128.336 0.25 . 1 . . . . 11 L N . 16568 1 73 . 1 1 12 12 ARG H H 1 9.076 0.05 . 1 . . . . 12 R H . 16568 1 74 . 1 1 12 12 ARG HA H 1 4.620 0.05 . 1 . . . . 12 R HA . 16568 1 75 . 1 1 12 12 ARG HB2 H 1 1.790 0.05 . 2 . . . . 12 R HB2 . 16568 1 76 . 1 1 12 12 ARG HB3 H 1 1.660 0.05 . 2 . . . . 12 R HB3 . 16568 1 77 . 1 1 12 12 ARG HD2 H 1 2.710 0.05 . 2 . . . . 12 R HD2 . 16568 1 78 . 1 1 12 12 ARG HD3 H 1 2.440 0.05 . 2 . . . . 12 R HD3 . 16568 1 79 . 1 1 12 12 ARG HG2 H 1 1.540 0.05 . 2 . . . . 12 R HG2 . 16568 1 80 . 1 1 12 12 ARG HG3 H 1 1.470 0.05 . 2 . . . . 12 R HG3 . 16568 1 81 . 1 1 12 12 ARG C C 13 175.198 0.25 . 1 . . . . 12 R C . 16568 1 82 . 1 1 12 12 ARG CA C 13 55.178 0.25 . 1 . . . . 12 R CA . 16568 1 83 . 1 1 12 12 ARG CB C 13 33.105 0.25 . 1 . . . . 12 R CB . 16568 1 84 . 1 1 12 12 ARG CD C 13 43.510 0.25 . 1 . . . . 12 R CD . 16568 1 85 . 1 1 12 12 ARG CG C 13 27.380 0.25 . 1 . . . . 12 R CG . 16568 1 86 . 1 1 12 12 ARG N N 15 126.410 0.25 . 1 . . . . 12 R N . 16568 1 87 . 1 1 13 13 ASN H H 1 8.914 0.05 . 1 . . . . 13 N H . 16568 1 88 . 1 1 13 13 ASN HA H 1 4.167 0.05 . 1 . . . . 13 N HA . 16568 1 89 . 1 1 13 13 ASN HB2 H 1 3.089 0.05 . 2 . . . . 13 N HB2 . 16568 1 90 . 1 1 13 13 ASN HB3 H 1 2.808 0.05 . 2 . . . . 13 N HB3 . 16568 1 91 . 1 1 13 13 ASN C C 13 174.200 0.25 . 1 . . . . 13 N C . 16568 1 92 . 1 1 13 13 ASN CA C 13 54.189 0.25 . 1 . . . . 13 N CA . 16568 1 93 . 1 1 13 13 ASN CB C 13 37.053 0.25 . 1 . . . . 13 N CB . 16568 1 94 . 1 1 13 13 ASN N N 15 115.665 0.25 . 1 . . . . 13 N N . 16568 1 95 . 1 1 14 14 LEU H H 1 8.096 0.05 . 1 . . . . 14 L H . 16568 1 96 . 1 1 14 14 LEU HA H 1 4.160 0.05 . 1 . . . . 14 L HA . 16568 1 97 . 1 1 14 14 LEU HB2 H 1 1.760 0.05 . 2 . . . . 14 L HB2 . 16568 1 98 . 1 1 14 14 LEU HB3 H 1 1.195 0.05 . 2 . . . . 14 L HB3 . 16568 1 99 . 1 1 14 14 LEU HD11 H 1 0.900 0.05 . 2 . . . . 14 L HD11 . 16568 1 100 . 1 1 14 14 LEU HD12 H 1 0.900 0.05 . 2 . . . . 14 L HD11 . 16568 1 101 . 1 1 14 14 LEU HD13 H 1 0.900 0.05 . 2 . . . . 14 L HD11 . 16568 1 102 . 1 1 14 14 LEU HD21 H 1 0.760 0.05 . 2 . . . . 14 L HD21 . 16568 1 103 . 1 1 14 14 LEU HD22 H 1 0.760 0.05 . 2 . . . . 14 L HD21 . 16568 1 104 . 1 1 14 14 LEU HD23 H 1 0.760 0.05 . 2 . . . . 14 L HD21 . 16568 1 105 . 1 1 14 14 LEU HG H 1 1.750 0.05 . 1 . . . . 14 L HG . 16568 1 106 . 1 1 14 14 LEU CA C 13 53.789 0.25 . 1 . . . . 14 L CA . 16568 1 107 . 1 1 14 14 LEU CB C 13 42.801 0.25 . 1 . . . . 14 L CB . 16568 1 108 . 1 1 14 14 LEU CD1 C 13 26.760 0.25 . 2 . . . . 14 L CD1 . 16568 1 109 . 1 1 14 14 LEU CD2 C 13 25.180 0.25 . 2 . . . . 14 L CD2 . 16568 1 110 . 1 1 14 14 LEU CG C 13 25.550 0.25 . 1 . . . . 14 L CG . 16568 1 111 . 1 1 14 14 LEU N N 15 121.110 0.25 . 1 . . . . 14 L N . 16568 1 112 . 1 1 15 15 PRO HA H 1 4.400 0.05 . 1 . . . . 15 P HA . 16568 1 113 . 1 1 15 15 PRO HB2 H 1 2.460 0.05 . 2 . . . . 15 P HB2 . 16568 1 114 . 1 1 15 15 PRO HB3 H 1 1.790 0.05 . 2 . . . . 15 P HB3 . 16568 1 115 . 1 1 15 15 PRO HD2 H 1 3.390 0.05 . 2 . . . . 15 P HD2 . 16568 1 116 . 1 1 15 15 PRO HG2 H 1 2.330 0.05 . 2 . . . . 15 P HG2 . 16568 1 117 . 1 1 15 15 PRO HG3 H 1 2.050 0.05 . 2 . . . . 15 P HG3 . 16568 1 118 . 1 1 15 15 PRO C C 13 176.937 0.25 . 1 . . . . 15 P C . 16568 1 119 . 1 1 15 15 PRO CA C 13 63.627 0.25 . 1 . . . . 15 P CA . 16568 1 120 . 1 1 15 15 PRO CB C 13 32.770 0.25 . 1 . . . . 15 P CB . 16568 1 121 . 1 1 15 15 PRO CD C 13 51.700 0.25 . 1 . . . . 15 P CD . 16568 1 122 . 1 1 15 15 PRO CG C 13 28.180 0.25 . 1 . . . . 15 P CG . 16568 1 123 . 1 1 16 16 GLU H H 1 8.472 0.05 . 1 . . . . 16 E H . 16568 1 124 . 1 1 16 16 GLU HA H 1 4.083 0.05 . 1 . . . . 16 E HA . 16568 1 125 . 1 1 16 16 GLU HB2 H 1 2.340 0.05 . 2 . . . . 16 E HB2 . 16568 1 126 . 1 1 16 16 GLU C C 13 176.530 0.25 . 1 . . . . 16 E C . 16568 1 127 . 1 1 16 16 GLU CA C 13 58.767 0.25 . 1 . . . . 16 E CA . 16568 1 128 . 1 1 16 16 GLU CB C 13 29.951 0.25 . 1 . . . . 16 E CB . 16568 1 129 . 1 1 16 16 GLU N N 15 119.567 0.25 . 1 . . . . 16 E N . 16568 1 130 . 1 1 17 17 ASP H H 1 8.654 0.05 . 1 . . . . 17 D H . 16568 1 131 . 1 1 17 17 ASP HA H 1 4.600 0.05 . 1 . . . . 17 D HA . 16568 1 132 . 1 1 17 17 ASP HB2 H 1 2.880 0.05 . 2 . . . . 17 D HB2 . 16568 1 133 . 1 1 17 17 ASP HB3 H 1 2.740 0.05 . 2 . . . . 17 D HB3 . 16568 1 134 . 1 1 17 17 ASP C C 13 175.057 0.25 . 1 . . . . 17 D C . 16568 1 135 . 1 1 17 17 ASP CA C 13 54.212 0.25 . 1 . . . . 17 D CA . 16568 1 136 . 1 1 17 17 ASP CB C 13 40.065 0.25 . 1 . . . . 17 D CB . 16568 1 137 . 1 1 17 17 ASP N N 15 114.516 0.25 . 1 . . . . 17 D N . 16568 1 138 . 1 1 18 18 LEU H H 1 7.814 0.05 . 1 . . . . 18 L H . 16568 1 139 . 1 1 18 18 LEU HA H 1 5.260 0.05 . 1 . . . . 18 L HA . 16568 1 140 . 1 1 18 18 LEU HB2 H 1 1.670 0.05 . 2 . . . . 18 L HB2 . 16568 1 141 . 1 1 18 18 LEU HB3 H 1 1.330 0.05 . 2 . . . . 18 L HB3 . 16568 1 142 . 1 1 18 18 LEU HD11 H 1 0.810 0.05 . 2 . . . . 18 L HD11 . 16568 1 143 . 1 1 18 18 LEU HD12 H 1 0.810 0.05 . 2 . . . . 18 L HD11 . 16568 1 144 . 1 1 18 18 LEU HD13 H 1 0.810 0.05 . 2 . . . . 18 L HD11 . 16568 1 145 . 1 1 18 18 LEU HD21 H 1 0.723 0.05 . 2 . . . . 18 L HD21 . 16568 1 146 . 1 1 18 18 LEU HD22 H 1 0.723 0.05 . 2 . . . . 18 L HD21 . 16568 1 147 . 1 1 18 18 LEU HD23 H 1 0.723 0.05 . 2 . . . . 18 L HD21 . 16568 1 148 . 1 1 18 18 LEU HG H 1 1.590 0.05 . 1 . . . . 18 L HG . 16568 1 149 . 1 1 18 18 LEU C C 13 174.434 0.25 . 1 . . . . 18 L C . 16568 1 150 . 1 1 18 18 LEU CA C 13 53.620 0.25 . 1 . . . . 18 L CA . 16568 1 151 . 1 1 18 18 LEU CB C 13 46.147 0.25 . 1 . . . . 18 L CB . 16568 1 152 . 1 1 18 18 LEU CD1 C 13 27.290 0.25 . 2 . . . . 18 L CD1 . 16568 1 153 . 1 1 18 18 LEU CD2 C 13 24.019 0.25 . 2 . . . . 18 L CD2 . 16568 1 154 . 1 1 18 18 LEU CG C 13 26.890 0.25 . 1 . . . . 18 L CG . 16568 1 155 . 1 1 18 18 LEU N N 15 120.789 0.25 . 1 . . . . 18 L N . 16568 1 156 . 1 1 19 19 VAL H H 1 8.931 0.05 . 1 . . . . 19 V H . 16568 1 157 . 1 1 19 19 VAL HA H 1 4.600 0.05 . 1 . . . . 19 V HA . 16568 1 158 . 1 1 19 19 VAL HB H 1 2.046 0.05 . 1 . . . . 19 V HB . 16568 1 159 . 1 1 19 19 VAL HG11 H 1 0.819 0.05 . 2 . . . . 19 V HG11 . 16568 1 160 . 1 1 19 19 VAL HG12 H 1 0.819 0.05 . 2 . . . . 19 V HG11 . 16568 1 161 . 1 1 19 19 VAL HG13 H 1 0.819 0.05 . 2 . . . . 19 V HG11 . 16568 1 162 . 1 1 19 19 VAL HG21 H 1 0.710 0.05 . 2 . . . . 19 V HG21 . 16568 1 163 . 1 1 19 19 VAL HG22 H 1 0.710 0.05 . 2 . . . . 19 V HG21 . 16568 1 164 . 1 1 19 19 VAL HG23 H 1 0.710 0.05 . 2 . . . . 19 V HG21 . 16568 1 165 . 1 1 19 19 VAL C C 13 175.054 0.25 . 1 . . . . 19 V C . 16568 1 166 . 1 1 19 19 VAL CA C 13 59.348 0.25 . 1 . . . . 19 V CA . 16568 1 167 . 1 1 19 19 VAL CB C 13 36.380 0.25 . 1 . . . . 19 V CB . 16568 1 168 . 1 1 19 19 VAL CG1 C 13 21.967 0.25 . 2 . . . . 19 V CG1 . 16568 1 169 . 1 1 19 19 VAL CG2 C 13 19.590 0.25 . 2 . . . . 19 V CG2 . 16568 1 170 . 1 1 19 19 VAL N N 15 111.130 0.25 . 1 . . . . 19 V N . 16568 1 171 . 1 1 20 20 LEU H H 1 8.339 0.05 . 1 . . . . 20 L H . 16568 1 172 . 1 1 20 20 LEU HA H 1 4.704 0.05 . 1 . . . . 20 L HA . 16568 1 173 . 1 1 20 20 LEU HB2 H 1 1.752 0.05 . 2 . . . . 20 L HB2 . 16568 1 174 . 1 1 20 20 LEU HB3 H 1 1.409 0.05 . 2 . . . . 20 L HB3 . 16568 1 175 . 1 1 20 20 LEU HD11 H 1 1.013 0.05 . 2 . . . . 20 L HD11 . 16568 1 176 . 1 1 20 20 LEU HD12 H 1 1.013 0.05 . 2 . . . . 20 L HD11 . 16568 1 177 . 1 1 20 20 LEU HD13 H 1 1.013 0.05 . 2 . . . . 20 L HD11 . 16568 1 178 . 1 1 20 20 LEU HD21 H 1 0.962 0.05 . 2 . . . . 20 L HD21 . 16568 1 179 . 1 1 20 20 LEU HD22 H 1 0.962 0.05 . 2 . . . . 20 L HD21 . 16568 1 180 . 1 1 20 20 LEU HD23 H 1 0.962 0.05 . 2 . . . . 20 L HD21 . 16568 1 181 . 1 1 20 20 LEU HG H 1 1.561 0.05 . 1 . . . . 20 L HG . 16568 1 182 . 1 1 20 20 LEU C C 13 178.790 0.25 . 1 . . . . 20 L C . 16568 1 183 . 1 1 20 20 LEU CA C 13 55.095 0.25 . 1 . . . . 20 L CA . 16568 1 184 . 1 1 20 20 LEU CB C 13 42.647 0.25 . 1 . . . . 20 L CB . 16568 1 185 . 1 1 20 20 LEU CD1 C 13 25.960 0.25 . 2 . . . . 20 L CD1 . 16568 1 186 . 1 1 20 20 LEU CD2 C 13 24.805 0.25 . 2 . . . . 20 L CD2 . 16568 1 187 . 1 1 20 20 LEU CG C 13 27.259 0.25 . 1 . . . . 20 L CG . 16568 1 188 . 1 1 20 20 LEU N N 15 122.936 0.25 . 1 . . . . 20 L N . 16568 1 189 . 1 1 21 21 GLU H H 1 8.851 0.05 . 1 . . . . 21 E H . 16568 1 190 . 1 1 21 21 GLU HA H 1 3.880 0.05 . 1 . . . . 21 E HA . 16568 1 191 . 1 1 21 21 GLU HB2 H 1 2.040 0.05 . 2 . . . . 21 E HB2 . 16568 1 192 . 1 1 21 21 GLU HB3 H 1 1.760 0.05 . 2 . . . . 21 E HB3 . 16568 1 193 . 1 1 21 21 GLU HG2 H 1 2.180 0.05 . 2 . . . . 21 E HG2 . 16568 1 194 . 1 1 21 21 GLU C C 13 175.661 0.25 . 1 . . . . 21 E C . 16568 1 195 . 1 1 21 21 GLU CA C 13 59.434 0.25 . 1 . . . . 21 E CA . 16568 1 196 . 1 1 21 21 GLU CB C 13 31.125 0.25 . 1 . . . . 21 E CB . 16568 1 197 . 1 1 21 21 GLU CG C 13 36.860 0.25 . 1 . . . . 21 E CG . 16568 1 198 . 1 1 21 21 GLU N N 15 124.719 0.25 . 1 . . . . 21 E N . 16568 1 199 . 1 1 22 22 LYS H H 1 7.591 0.05 . 1 . . . . 22 K H . 16568 1 200 . 1 1 22 22 LYS HA H 1 4.760 0.05 . 1 . . . . 22 K HA . 16568 1 201 . 1 1 22 22 LYS HB2 H 1 1.730 0.05 . 2 . . . . 22 K HB2 . 16568 1 202 . 1 1 22 22 LYS HB3 H 1 1.440 0.05 . 2 . . . . 22 K HB3 . 16568 1 203 . 1 1 22 22 LYS CA C 13 53.277 0.25 . 1 . . . . 22 K CA . 16568 1 204 . 1 1 22 22 LYS CB C 13 34.301 0.25 . 1 . . . . 22 K CB . 16568 1 205 . 1 1 22 22 LYS N N 15 115.055 0.25 . 1 . . . . 22 K N . 16568 1 206 . 1 1 23 23 PRO HA H 1 4.343 0.05 . 1 . . . . 23 P HA . 16568 1 207 . 1 1 23 23 PRO HB2 H 1 2.366 0.05 . 2 . . . . 23 P HB2 . 16568 1 208 . 1 1 23 23 PRO HB3 H 1 1.799 0.05 . 2 . . . . 23 P HB3 . 16568 1 209 . 1 1 23 23 PRO HD2 H 1 3.549 0.05 . 2 . . . . 23 P HD2 . 16568 1 210 . 1 1 23 23 PRO HD3 H 1 3.786 0.05 . 2 . . . . 23 P HD3 . 16568 1 211 . 1 1 23 23 PRO HG2 H 1 2.031 0.05 . 2 . . . . 23 P HG2 . 16568 1 212 . 1 1 23 23 PRO HG3 H 1 1.932 0.05 . 2 . . . . 23 P HG3 . 16568 1 213 . 1 1 23 23 PRO C C 13 176.657 0.25 . 1 . . . . 23 P C . 16568 1 214 . 1 1 23 23 PRO CA C 13 62.800 0.25 . 1 . . . . 23 P CA . 16568 1 215 . 1 1 23 23 PRO CB C 13 32.360 0.25 . 1 . . . . 23 P CB . 16568 1 216 . 1 1 23 23 PRO CD C 13 50.410 0.25 . 1 . . . . 23 P CD . 16568 1 217 . 1 1 23 23 PRO CG C 13 27.490 0.25 . 1 . . . . 23 P CG . 16568 1 218 . 1 1 24 24 LEU H H 1 8.507 0.05 . 1 . . . . 24 L H . 16568 1 219 . 1 1 24 24 LEU HA H 1 4.460 0.05 . 1 . . . . 24 L HA . 16568 1 220 . 1 1 24 24 LEU HB2 H 1 1.825 0.05 . 2 . . . . 24 L HB2 . 16568 1 221 . 1 1 24 24 LEU HB3 H 1 1.330 0.05 . 2 . . . . 24 L HB3 . 16568 1 222 . 1 1 24 24 LEU HD11 H 1 0.770 0.05 . 2 . . . . 24 L HD11 . 16568 1 223 . 1 1 24 24 LEU HD12 H 1 0.770 0.05 . 2 . . . . 24 L HD11 . 16568 1 224 . 1 1 24 24 LEU HD13 H 1 0.770 0.05 . 2 . . . . 24 L HD11 . 16568 1 225 . 1 1 24 24 LEU CA C 13 53.311 0.25 . 1 . . . . 24 L CA . 16568 1 226 . 1 1 24 24 LEU CB C 13 40.716 0.25 . 1 . . . . 24 L CB . 16568 1 227 . 1 1 24 24 LEU CD1 C 13 26.700 0.25 . 2 . . . . 24 L CD1 . 16568 1 228 . 1 1 24 24 LEU N N 15 121.875 0.25 . 1 . . . . 24 L N . 16568 1 229 . 1 1 25 25 PRO HA H 1 4.560 0.05 . 1 . . . . 25 P HA . 16568 1 230 . 1 1 25 25 PRO HB2 H 1 2.250 0.05 . 2 . . . . 25 P HB2 . 16568 1 231 . 1 1 25 25 PRO HB3 H 1 1.990 0.05 . 2 . . . . 25 P HB3 . 16568 1 232 . 1 1 25 25 PRO C C 13 176.019 0.25 . 1 . . . . 25 P C . 16568 1 233 . 1 1 25 25 PRO CA C 13 62.448 0.25 . 1 . . . . 25 P CA . 16568 1 234 . 1 1 25 25 PRO CB C 13 32.035 0.25 . 1 . . . . 25 P CB . 16568 1 235 . 1 1 26 26 GLU H H 1 7.828 0.05 . 1 . . . . 26 E H . 16568 1 236 . 1 1 26 26 GLU HA H 1 4.790 0.05 . 1 . . . . 26 E HA . 16568 1 237 . 1 1 26 26 GLU HB2 H 1 2.220 0.05 . 2 . . . . 26 E HB2 . 16568 1 238 . 1 1 26 26 GLU HB3 H 1 2.010 0.05 . 2 . . . . 26 E HB3 . 16568 1 239 . 1 1 26 26 GLU C C 13 178.159 0.25 . 1 . . . . 26 E C . 16568 1 240 . 1 1 26 26 GLU CA C 13 55.700 0.25 . 1 . . . . 26 E CA . 16568 1 241 . 1 1 26 26 GLU CB C 13 30.291 0.25 . 1 . . . . 26 E CB . 16568 1 242 . 1 1 26 26 GLU N N 15 117.053 0.25 . 1 . . . . 26 E N . 16568 1 243 . 1 1 27 27 VAL H H 1 8.863 0.05 . 1 . . . . 27 V H . 16568 1 244 . 1 1 27 27 VAL HA H 1 4.830 0.05 . 1 . . . . 27 V HA . 16568 1 245 . 1 1 27 27 VAL HB H 1 2.070 0.05 . 1 . . . . 27 V HB . 16568 1 246 . 1 1 27 27 VAL HG11 H 1 0.600 0.05 . 2 . . . . 27 V HG11 . 16568 1 247 . 1 1 27 27 VAL HG12 H 1 0.600 0.05 . 2 . . . . 27 V HG11 . 16568 1 248 . 1 1 27 27 VAL HG13 H 1 0.600 0.05 . 2 . . . . 27 V HG11 . 16568 1 249 . 1 1 27 27 VAL HG21 H 1 0.770 0.05 . 2 . . . . 27 V HG21 . 16568 1 250 . 1 1 27 27 VAL HG22 H 1 0.770 0.05 . 2 . . . . 27 V HG21 . 16568 1 251 . 1 1 27 27 VAL HG23 H 1 0.770 0.05 . 2 . . . . 27 V HG21 . 16568 1 252 . 1 1 27 27 VAL C C 13 174.041 0.25 . 1 . . . . 27 V C . 16568 1 253 . 1 1 27 27 VAL CA C 13 59.788 0.25 . 1 . . . . 27 V CA . 16568 1 254 . 1 1 27 27 VAL CB C 13 35.937 0.25 . 1 . . . . 27 V CB . 16568 1 255 . 1 1 27 27 VAL CG1 C 13 18.270 0.25 . 2 . . . . 27 V CG1 . 16568 1 256 . 1 1 27 27 VAL CG2 C 13 21.797 0.25 . 2 . . . . 27 V CG2 . 16568 1 257 . 1 1 27 27 VAL N N 15 114.437 0.25 . 1 . . . . 27 V N . 16568 1 258 . 1 1 28 28 SER H H 1 7.870 0.05 . 1 . . . . 28 S H . 16568 1 259 . 1 1 28 28 SER HA H 1 5.360 0.05 . 1 . . . . 28 S HA . 16568 1 260 . 1 1 28 28 SER HB2 H 1 3.560 0.05 . 2 . . . . 28 S HB2 . 16568 1 261 . 1 1 28 28 SER CA C 13 55.629 0.25 . 1 . . . . 28 S CA . 16568 1 262 . 1 1 28 28 SER CB C 13 65.215 0.25 . 1 . . . . 28 S CB . 16568 1 263 . 1 1 28 28 SER N N 15 114.263 0.25 . 1 . . . . 28 S N . 16568 1 264 . 1 1 29 29 VAL HA H 1 4.960 0.05 . 1 . . . . 29 V HA . 16568 1 265 . 1 1 29 29 VAL HB H 1 2.150 0.05 . 1 . . . . 29 V HB . 16568 1 266 . 1 1 29 29 VAL HG11 H 1 0.760 0.05 . 2 . . . . 29 V HG11 . 16568 1 267 . 1 1 29 29 VAL HG12 H 1 0.760 0.05 . 2 . . . . 29 V HG11 . 16568 1 268 . 1 1 29 29 VAL HG13 H 1 0.760 0.05 . 2 . . . . 29 V HG11 . 16568 1 269 . 1 1 29 29 VAL HG21 H 1 0.624 0.05 . 2 . . . . 29 V HG21 . 16568 1 270 . 1 1 29 29 VAL HG22 H 1 0.624 0.05 . 2 . . . . 29 V HG21 . 16568 1 271 . 1 1 29 29 VAL HG23 H 1 0.624 0.05 . 2 . . . . 29 V HG21 . 16568 1 272 . 1 1 29 29 VAL C C 13 174.289 0.25 . 1 . . . . 29 V C . 16568 1 273 . 1 1 29 29 VAL CA C 13 58.515 0.25 . 1 . . . . 29 V CA . 16568 1 274 . 1 1 29 29 VAL CB C 13 34.903 0.25 . 1 . . . . 29 V CB . 16568 1 275 . 1 1 29 29 VAL CG1 C 13 22.120 0.25 . 2 . . . . 29 V CG1 . 16568 1 276 . 1 1 29 29 VAL CG2 C 13 19.800 0.25 . 2 . . . . 29 V CG2 . 16568 1 277 . 1 1 30 30 THR H H 1 8.579 0.05 . 1 . . . . 30 T H . 16568 1 278 . 1 1 30 30 THR HA H 1 5.240 0.05 . 1 . . . . 30 T HA . 16568 1 279 . 1 1 30 30 THR HB H 1 3.670 0.05 . 1 . . . . 30 T HB . 16568 1 280 . 1 1 30 30 THR HG21 H 1 1.060 0.05 . 1 . . . . 30 T HG21 . 16568 1 281 . 1 1 30 30 THR HG22 H 1 1.060 0.05 . 1 . . . . 30 T HG21 . 16568 1 282 . 1 1 30 30 THR HG23 H 1 1.060 0.05 . 1 . . . . 30 T HG21 . 16568 1 283 . 1 1 30 30 THR C C 13 173.452 0.25 . 1 . . . . 30 T C . 16568 1 284 . 1 1 30 30 THR CA C 13 61.702 0.25 . 1 . . . . 30 T CA . 16568 1 285 . 1 1 30 30 THR CB C 13 70.283 0.25 . 1 . . . . 30 T CB . 16568 1 286 . 1 1 30 30 THR CG2 C 13 21.720 0.25 . 1 . . . . 30 T CG2 . 16568 1 287 . 1 1 30 30 THR N N 15 118.278 0.25 . 1 . . . . 30 T N . 16568 1 288 . 1 1 31 31 ILE H H 1 8.919 0.05 . 1 . . . . 31 I H . 16568 1 289 . 1 1 31 31 ILE HA H 1 5.138 0.05 . 1 . . . . 31 I HA . 16568 1 290 . 1 1 31 31 ILE HB H 1 1.780 0.05 . 1 . . . . 31 I HB . 16568 1 291 . 1 1 31 31 ILE HD11 H 1 0.560 0.05 . 1 . . . . 31 I HD11 . 16568 1 292 . 1 1 31 31 ILE HD12 H 1 0.560 0.05 . 1 . . . . 31 I HD11 . 16568 1 293 . 1 1 31 31 ILE HD13 H 1 0.560 0.05 . 1 . . . . 31 I HD11 . 16568 1 294 . 1 1 31 31 ILE HG12 H 1 1.186 0.05 . 2 . . . . 31 I HG12 . 16568 1 295 . 1 1 31 31 ILE HG13 H 1 1.016 0.05 . 2 . . . . 31 I HG13 . 16568 1 296 . 1 1 31 31 ILE HG21 H 1 0.662 0.05 . 1 . . . . 31 I HG21 . 16568 1 297 . 1 1 31 31 ILE HG22 H 1 0.662 0.05 . 1 . . . . 31 I HG21 . 16568 1 298 . 1 1 31 31 ILE HG23 H 1 0.662 0.05 . 1 . . . . 31 I HG21 . 16568 1 299 . 1 1 31 31 ILE C C 13 173.712 0.25 . 1 . . . . 31 I C . 16568 1 300 . 1 1 31 31 ILE CA C 13 59.199 0.25 . 1 . . . . 31 I CA . 16568 1 301 . 1 1 31 31 ILE CB C 13 41.425 0.25 . 1 . . . . 31 I CB . 16568 1 302 . 1 1 31 31 ILE CD1 C 13 14.600 0.25 . 1 . . . . 31 I CD1 . 16568 1 303 . 1 1 31 31 ILE CG1 C 13 25.220 0.25 . 1 . . . . 31 I CG1 . 16568 1 304 . 1 1 31 31 ILE CG2 C 13 18.470 0.25 . 1 . . . . 31 I CG2 . 16568 1 305 . 1 1 31 31 ILE N N 15 119.853 0.25 . 1 . . . . 31 I N . 16568 1 306 . 1 1 32 32 ARG H H 1 8.715 0.05 . 1 . . . . 32 R H . 16568 1 307 . 1 1 32 32 ARG C C 13 173.382 0.25 . 1 . . . . 32 R C . 16568 1 308 . 1 1 32 32 ARG CA C 13 55.308 0.25 . 1 . . . . 32 R CA . 16568 1 309 . 1 1 32 32 ARG CB C 13 34.457 0.25 . 1 . . . . 32 R CB . 16568 1 310 . 1 1 32 32 ARG N N 15 118.433 0.25 . 1 . . . . 32 R N . 16568 1 311 . 1 1 33 33 ALA H H 1 7.873 0.05 . 1 . . . . 33 A H . 16568 1 312 . 1 1 33 33 ALA HA H 1 4.510 0.05 . 1 . . . . 33 A HA . 16568 1 313 . 1 1 33 33 ALA HB1 H 1 1.460 0.05 . 1 . . . . 33 A HB1 . 16568 1 314 . 1 1 33 33 ALA HB2 H 1 1.460 0.05 . 1 . . . . 33 A HB1 . 16568 1 315 . 1 1 33 33 ALA HB3 H 1 1.460 0.05 . 1 . . . . 33 A HB1 . 16568 1 316 . 1 1 33 33 ALA C C 13 175.205 0.25 . 1 . . . . 33 A C . 16568 1 317 . 1 1 33 33 ALA CA C 13 51.365 0.25 . 1 . . . . 33 A CA . 16568 1 318 . 1 1 33 33 ALA CB C 13 23.433 0.25 . 1 . . . . 33 A CB . 16568 1 319 . 1 1 33 33 ALA N N 15 123.018 0.25 . 1 . . . . 33 A N . 16568 1 320 . 1 1 34 34 TYR H H 1 8.171 0.05 . 1 . . . . 34 Y H . 16568 1 321 . 1 1 34 34 TYR HA H 1 4.860 0.05 . 1 . . . . 34 Y HA . 16568 1 322 . 1 1 34 34 TYR HB2 H 1 3.440 0.05 . 2 . . . . 34 Y HB2 . 16568 1 323 . 1 1 34 34 TYR HB3 H 1 2.820 0.05 . 2 . . . . 34 Y HB3 . 16568 1 324 . 1 1 34 34 TYR CA C 13 56.646 0.25 . 1 . . . . 34 Y CA . 16568 1 325 . 1 1 34 34 TYR CB C 13 36.668 0.25 . 1 . . . . 34 Y CB . 16568 1 326 . 1 1 34 34 TYR N N 15 118.901 0.25 . 1 . . . . 34 Y N . 16568 1 327 . 1 1 35 35 PRO HA H 1 4.100 0.05 . 1 . . . . 35 P HA . 16568 1 328 . 1 1 35 35 PRO HB2 H 1 2.400 0.05 . 2 . . . . 35 P HB2 . 16568 1 329 . 1 1 35 35 PRO HB3 H 1 2.000 0.05 . 2 . . . . 35 P HB3 . 16568 1 330 . 1 1 35 35 PRO C C 13 177.893 0.25 . 1 . . . . 35 P C . 16568 1 331 . 1 1 35 35 PRO CA C 13 66.575 0.25 . 1 . . . . 35 P CA . 16568 1 332 . 1 1 35 35 PRO CB C 13 32.036 0.25 . 1 . . . . 35 P CB . 16568 1 333 . 1 1 36 36 GLU H H 1 9.144 0.05 . 1 . . . . 36 E H . 16568 1 334 . 1 1 36 36 GLU HA H 1 4.090 0.05 . 1 . . . . 36 E HA . 16568 1 335 . 1 1 36 36 GLU HB2 H 1 2.330 0.05 . 2 . . . . 36 E HB2 . 16568 1 336 . 1 1 36 36 GLU HG2 H 1 2.030 0.05 . 2 . . . . 36 E HG2 . 16568 1 337 . 1 1 36 36 GLU C C 13 178.276 0.25 . 1 . . . . 36 E C . 16568 1 338 . 1 1 36 36 GLU CA C 13 59.597 0.25 . 1 . . . . 36 E CA . 16568 1 339 . 1 1 36 36 GLU CB C 13 28.790 0.25 . 1 . . . . 36 E CB . 16568 1 340 . 1 1 36 36 GLU N N 15 115.616 0.25 . 1 . . . . 36 E N . 16568 1 341 . 1 1 37 37 ILE H H 1 7.227 0.05 . 1 . . . . 37 I H . 16568 1 342 . 1 1 37 37 ILE HA H 1 4.020 0.05 . 1 . . . . 37 I HA . 16568 1 343 . 1 1 37 37 ILE HB H 1 2.020 0.05 . 1 . . . . 37 I HB . 16568 1 344 . 1 1 37 37 ILE HD11 H 1 0.950 0.05 . 1 . . . . 37 I HD11 . 16568 1 345 . 1 1 37 37 ILE HD12 H 1 0.950 0.05 . 1 . . . . 37 I HD11 . 16568 1 346 . 1 1 37 37 ILE HD13 H 1 0.950 0.05 . 1 . . . . 37 I HD11 . 16568 1 347 . 1 1 37 37 ILE HG12 H 1 1.640 0.05 . 2 . . . . 37 I HG12 . 16568 1 348 . 1 1 37 37 ILE HG13 H 1 1.270 0.05 . 2 . . . . 37 I HG13 . 16568 1 349 . 1 1 37 37 ILE HG21 H 1 0.770 0.05 . 1 . . . . 37 I HG21 . 16568 1 350 . 1 1 37 37 ILE HG22 H 1 0.770 0.05 . 1 . . . . 37 I HG21 . 16568 1 351 . 1 1 37 37 ILE HG23 H 1 0.770 0.05 . 1 . . . . 37 I HG21 . 16568 1 352 . 1 1 37 37 ILE C C 13 178.767 0.25 . 1 . . . . 37 I C . 16568 1 353 . 1 1 37 37 ILE CA C 13 62.612 0.25 . 1 . . . . 37 I CA . 16568 1 354 . 1 1 37 37 ILE CB C 13 37.690 0.25 . 1 . . . . 37 I CB . 16568 1 355 . 1 1 37 37 ILE CD1 C 13 12.330 0.25 . 1 . . . . 37 I CD1 . 16568 1 356 . 1 1 37 37 ILE CG1 C 13 28.460 0.25 . 1 . . . . 37 I CG1 . 16568 1 357 . 1 1 37 37 ILE CG2 C 13 17.550 0.25 . 1 . . . . 37 I CG2 . 16568 1 358 . 1 1 37 37 ILE N N 15 117.970 0.25 . 1 . . . . 37 I N . 16568 1 359 . 1 1 38 38 LEU H H 1 7.737 0.05 . 1 . . . . 38 L H . 16568 1 360 . 1 1 38 38 LEU HA H 1 3.860 0.05 . 1 . . . . 38 L HA . 16568 1 361 . 1 1 38 38 LEU HB2 H 1 1.777 0.05 . 2 . . . . 38 L HB2 . 16568 1 362 . 1 1 38 38 LEU HB3 H 1 1.444 0.05 . 2 . . . . 38 L HB3 . 16568 1 363 . 1 1 38 38 LEU HD11 H 1 0.820 0.05 . 2 . . . . 38 L HD11 . 16568 1 364 . 1 1 38 38 LEU HD12 H 1 0.820 0.05 . 2 . . . . 38 L HD11 . 16568 1 365 . 1 1 38 38 LEU HD13 H 1 0.820 0.05 . 2 . . . . 38 L HD11 . 16568 1 366 . 1 1 38 38 LEU HD21 H 1 0.670 0.05 . 2 . . . . 38 L HD21 . 16568 1 367 . 1 1 38 38 LEU HD22 H 1 0.670 0.05 . 2 . . . . 38 L HD21 . 16568 1 368 . 1 1 38 38 LEU HD23 H 1 0.670 0.05 . 2 . . . . 38 L HD21 . 16568 1 369 . 1 1 38 38 LEU HG H 1 1.580 0.05 . 1 . . . . 38 L HG . 16568 1 370 . 1 1 38 38 LEU C C 13 179.021 0.25 . 1 . . . . 38 L C . 16568 1 371 . 1 1 38 38 LEU CA C 13 57.346 0.25 . 1 . . . . 38 L CA . 16568 1 372 . 1 1 38 38 LEU CB C 13 41.634 0.25 . 1 . . . . 38 L CB . 16568 1 373 . 1 1 38 38 LEU CD1 C 13 25.390 0.25 . 2 . . . . 38 L CD1 . 16568 1 374 . 1 1 38 38 LEU CD2 C 13 24.010 0.25 . 2 . . . . 38 L CD2 . 16568 1 375 . 1 1 38 38 LEU CG C 13 27.050 0.25 . 1 . . . . 38 L CG . 16568 1 376 . 1 1 38 38 LEU N N 15 119.122 0.25 . 1 . . . . 38 L N . 16568 1 377 . 1 1 39 39 ASN H H 1 8.347 0.05 . 1 . . . . 39 N H . 16568 1 378 . 1 1 39 39 ASN HA H 1 4.440 0.05 . 1 . . . . 39 N HA . 16568 1 379 . 1 1 39 39 ASN HB2 H 1 2.770 0.05 . 2 . . . . 39 N HB2 . 16568 1 380 . 1 1 39 39 ASN C C 13 175.797 0.25 . 1 . . . . 39 N C . 16568 1 381 . 1 1 39 39 ASN CA C 13 55.237 0.25 . 1 . . . . 39 N CA . 16568 1 382 . 1 1 39 39 ASN CB C 13 38.282 0.25 . 1 . . . . 39 N CB . 16568 1 383 . 1 1 39 39 ASN N N 15 115.266 0.25 . 1 . . . . 39 N N . 16568 1 384 . 1 1 40 40 ASN H H 1 7.279 0.05 . 1 . . . . 40 N H . 16568 1 385 . 1 1 40 40 ASN HA H 1 4.842 0.05 . 1 . . . . 40 N HA . 16568 1 386 . 1 1 40 40 ASN HB2 H 1 2.972 0.05 . 2 . . . . 40 N HB2 . 16568 1 387 . 1 1 40 40 ASN HB3 H 1 2.656 0.05 . 2 . . . . 40 N HB3 . 16568 1 388 . 1 1 40 40 ASN C C 13 174.085 0.25 . 1 . . . . 40 N C . 16568 1 389 . 1 1 40 40 ASN CA C 13 52.778 0.25 . 1 . . . . 40 N CA . 16568 1 390 . 1 1 40 40 ASN CB C 13 39.998 0.25 . 1 . . . . 40 N CB . 16568 1 391 . 1 1 40 40 ASN N N 15 115.166 0.25 . 1 . . . . 40 N N . 16568 1 392 . 1 1 41 41 LEU H H 1 7.151 0.05 . 1 . . . . 41 L H . 16568 1 393 . 1 1 41 41 LEU HA H 1 4.420 0.05 . 1 . . . . 41 L HA . 16568 1 394 . 1 1 41 41 LEU HB2 H 1 1.750 0.05 . 2 . . . . 41 L HB2 . 16568 1 395 . 1 1 41 41 LEU HB3 H 1 1.480 0.05 . 2 . . . . 41 L HB3 . 16568 1 396 . 1 1 41 41 LEU HD11 H 1 0.780 0.05 . 2 . . . . 41 L HD11 . 16568 1 397 . 1 1 41 41 LEU HD12 H 1 0.780 0.05 . 2 . . . . 41 L HD11 . 16568 1 398 . 1 1 41 41 LEU HD13 H 1 0.780 0.05 . 2 . . . . 41 L HD11 . 16568 1 399 . 1 1 41 41 LEU HD21 H 1 0.700 0.05 . 2 . . . . 41 L HD21 . 16568 1 400 . 1 1 41 41 LEU HD22 H 1 0.700 0.05 . 2 . . . . 41 L HD21 . 16568 1 401 . 1 1 41 41 LEU HD23 H 1 0.700 0.05 . 2 . . . . 41 L HD21 . 16568 1 402 . 1 1 41 41 LEU HG H 1 1.480 0.05 . 1 . . . . 41 L HG . 16568 1 403 . 1 1 41 41 LEU C C 13 176.343 0.25 . 1 . . . . 41 L C . 16568 1 404 . 1 1 41 41 LEU CA C 13 55.639 0.25 . 1 . . . . 41 L CA . 16568 1 405 . 1 1 41 41 LEU CB C 13 43.186 0.25 . 1 . . . . 41 L CB . 16568 1 406 . 1 1 41 41 LEU CD1 C 13 24.550 0.25 . 2 . . . . 41 L CD1 . 16568 1 407 . 1 1 41 41 LEU CD2 C 13 26.830 0.25 . 2 . . . . 41 L CD2 . 16568 1 408 . 1 1 41 41 LEU CG C 13 26.460 0.25 . 1 . . . . 41 L CG . 16568 1 409 . 1 1 41 41 LEU N N 15 122.633 0.25 . 1 . . . . 41 L N . 16568 1 410 . 1 1 42 42 THR H H 1 8.040 0.05 . 1 . . . . 42 T H . 16568 1 411 . 1 1 42 42 THR HA H 1 4.770 0.05 . 1 . . . . 42 T HA . 16568 1 412 . 1 1 42 42 THR HB H 1 4.570 0.05 . 1 . . . . 42 T HB . 16568 1 413 . 1 1 42 42 THR HG21 H 1 1.220 0.05 . 1 . . . . 42 T HG21 . 16568 1 414 . 1 1 42 42 THR HG22 H 1 1.220 0.05 . 1 . . . . 42 T HG21 . 16568 1 415 . 1 1 42 42 THR HG23 H 1 1.220 0.05 . 1 . . . . 42 T HG21 . 16568 1 416 . 1 1 42 42 THR C C 13 175.548 0.25 . 1 . . . . 42 T C . 16568 1 417 . 1 1 42 42 THR CA C 13 59.354 0.25 . 1 . . . . 42 T CA . 16568 1 418 . 1 1 42 42 THR CB C 13 71.538 0.25 . 1 . . . . 42 T CB . 16568 1 419 . 1 1 42 42 THR CG2 C 13 22.120 0.25 . 1 . . . . 42 T CG2 . 16568 1 420 . 1 1 42 42 THR N N 15 117.269 0.25 . 1 . . . . 42 T N . 16568 1 421 . 1 1 43 43 LYS H H 1 8.841 0.05 . 1 . . . . 43 K H . 16568 1 422 . 1 1 43 43 LYS HA H 1 3.780 0.05 . 1 . . . . 43 K HA . 16568 1 423 . 1 1 43 43 LYS HB2 H 1 1.850 0.05 . 2 . . . . 43 K HB2 . 16568 1 424 . 1 1 43 43 LYS HD2 H 1 1.900 0.05 . 2 . . . . 43 K HD2 . 16568 1 425 . 1 1 43 43 LYS HE2 H 1 3.090 0.05 . 2 . . . . 43 K HE2 . 16568 1 426 . 1 1 43 43 LYS HG2 H 1 1.510 0.05 . 2 . . . . 43 K HG2 . 16568 1 427 . 1 1 43 43 LYS HG3 H 1 1.490 0.05 . 2 . . . . 43 K HG3 . 16568 1 428 . 1 1 43 43 LYS C C 13 177.649 0.25 . 1 . . . . 43 K C . 16568 1 429 . 1 1 43 43 LYS CA C 13 59.948 0.25 . 1 . . . . 43 K CA . 16568 1 430 . 1 1 43 43 LYS CB C 13 32.318 0.25 . 1 . . . . 43 K CB . 16568 1 431 . 1 1 43 43 LYS CG C 13 25.250 0.25 . 1 . . . . 43 K CG . 16568 1 432 . 1 1 43 43 LYS N N 15 120.046 0.25 . 1 . . . . 43 K N . 16568 1 433 . 1 1 44 44 GLU H H 1 8.565 0.05 . 1 . . . . 44 E H . 16568 1 434 . 1 1 44 44 GLU HA H 1 4.200 0.05 . 1 . . . . 44 E HA . 16568 1 435 . 1 1 44 44 GLU HB2 H 1 2.430 0.05 . 2 . . . . 44 E HB2 . 16568 1 436 . 1 1 44 44 GLU HB3 H 1 2.310 0.05 . 2 . . . . 44 E HB3 . 16568 1 437 . 1 1 44 44 GLU HG2 H 1 2.050 0.05 . 2 . . . . 44 E HG2 . 16568 1 438 . 1 1 44 44 GLU C C 13 177.413 0.25 . 1 . . . . 44 E C . 16568 1 439 . 1 1 44 44 GLU CA C 13 58.761 0.25 . 1 . . . . 44 E CA . 16568 1 440 . 1 1 44 44 GLU CB C 13 28.613 0.25 . 1 . . . . 44 E CB . 16568 1 441 . 1 1 44 44 GLU N N 15 117.096 0.25 . 1 . . . . 44 E N . 16568 1 442 . 1 1 45 45 GLN H H 1 7.667 0.05 . 1 . . . . 45 Q H . 16568 1 443 . 1 1 45 45 GLN HA H 1 4.230 0.05 . 1 . . . . 45 Q HA . 16568 1 444 . 1 1 45 45 GLN HB2 H 1 2.390 0.05 . 2 . . . . 45 Q HB2 . 16568 1 445 . 1 1 45 45 GLN HB3 H 1 2.330 0.05 . 2 . . . . 45 Q HB3 . 16568 1 446 . 1 1 45 45 GLN C C 13 174.680 0.25 . 1 . . . . 45 Q C . 16568 1 447 . 1 1 45 45 GLN CA C 13 56.637 0.25 . 1 . . . . 45 Q CA . 16568 1 448 . 1 1 45 45 GLN CB C 13 30.099 0.25 . 1 . . . . 45 Q CB . 16568 1 449 . 1 1 45 45 GLN N N 15 116.509 0.25 . 1 . . . . 45 Q N . 16568 1 450 . 1 1 46 46 ILE H H 1 7.595 0.05 . 1 . . . . 46 I H . 16568 1 451 . 1 1 46 46 ILE HA H 1 4.385 0.05 . 1 . . . . 46 I HA . 16568 1 452 . 1 1 46 46 ILE HB H 1 2.020 0.05 . 1 . . . . 46 I HB . 16568 1 453 . 1 1 46 46 ILE HD11 H 1 0.659 0.05 . 1 . . . . 46 I HD11 . 16568 1 454 . 1 1 46 46 ILE HD12 H 1 0.659 0.05 . 1 . . . . 46 I HD11 . 16568 1 455 . 1 1 46 46 ILE HD13 H 1 0.659 0.05 . 1 . . . . 46 I HD11 . 16568 1 456 . 1 1 46 46 ILE HG12 H 1 1.557 0.05 . 2 . . . . 46 I HG12 . 16568 1 457 . 1 1 46 46 ILE HG13 H 1 0.950 0.05 . 2 . . . . 46 I HG13 . 16568 1 458 . 1 1 46 46 ILE HG21 H 1 0.769 0.05 . 1 . . . . 46 I HG21 . 16568 1 459 . 1 1 46 46 ILE HG22 H 1 0.769 0.05 . 1 . . . . 46 I HG21 . 16568 1 460 . 1 1 46 46 ILE HG23 H 1 0.769 0.05 . 1 . . . . 46 I HG21 . 16568 1 461 . 1 1 46 46 ILE C C 13 174.202 0.25 . 1 . . . . 46 I C . 16568 1 462 . 1 1 46 46 ILE CA C 13 60.775 0.25 . 1 . . . . 46 I CA . 16568 1 463 . 1 1 46 46 ILE CB C 13 38.470 0.25 . 1 . . . . 46 I CB . 16568 1 464 . 1 1 46 46 ILE CD1 C 13 14.070 0.25 . 1 . . . . 46 I CD1 . 16568 1 465 . 1 1 46 46 ILE CG1 C 13 26.700 0.25 . 1 . . . . 46 I CG1 . 16568 1 466 . 1 1 46 46 ILE CG2 C 13 16.410 0.25 . 1 . . . . 46 I CG2 . 16568 1 467 . 1 1 46 46 ILE N N 15 120.018 0.25 . 1 . . . . 46 I N . 16568 1 468 . 1 1 47 47 SER H H 1 7.948 0.05 . 1 . . . . 47 S H . 16568 1 469 . 1 1 47 47 SER HA H 1 4.915 0.05 . 1 . . . . 47 S HA . 16568 1 470 . 1 1 47 47 SER HB2 H 1 4.090 0.05 . 2 . . . . 47 S HB2 . 16568 1 471 . 1 1 47 47 SER HB3 H 1 3.898 0.05 . 2 . . . . 47 S HB3 . 16568 1 472 . 1 1 47 47 SER C C 13 172.724 0.25 . 1 . . . . 47 S C . 16568 1 473 . 1 1 47 47 SER CA C 13 57.092 0.25 . 1 . . . . 47 S CA . 16568 1 474 . 1 1 47 47 SER CB C 13 64.837 0.25 . 1 . . . . 47 S CB . 16568 1 475 . 1 1 47 47 SER N N 15 120.935 0.25 . 1 . . . . 47 S N . 16568 1 476 . 1 1 48 48 LEU H H 1 8.665 0.05 . 1 . . . . 48 L H . 16568 1 477 . 1 1 48 48 LEU HA H 1 5.707 0.05 . 1 . . . . 48 L HA . 16568 1 478 . 1 1 48 48 LEU HB2 H 1 2.382 0.05 . 2 . . . . 48 L HB2 . 16568 1 479 . 1 1 48 48 LEU HB3 H 1 1.256 0.05 . 2 . . . . 48 L HB3 . 16568 1 480 . 1 1 48 48 LEU HD11 H 1 0.833 0.05 . 2 . . . . 48 L HD11 . 16568 1 481 . 1 1 48 48 LEU HD12 H 1 0.833 0.05 . 2 . . . . 48 L HD11 . 16568 1 482 . 1 1 48 48 LEU HD13 H 1 0.833 0.05 . 2 . . . . 48 L HD11 . 16568 1 483 . 1 1 48 48 LEU HD21 H 1 0.664 0.05 . 2 . . . . 48 L HD21 . 16568 1 484 . 1 1 48 48 LEU HD22 H 1 0.664 0.05 . 2 . . . . 48 L HD21 . 16568 1 485 . 1 1 48 48 LEU HD23 H 1 0.664 0.05 . 2 . . . . 48 L HD21 . 16568 1 486 . 1 1 48 48 LEU HG H 1 1.686 0.05 . 1 . . . . 48 L HG . 16568 1 487 . 1 1 48 48 LEU C C 13 177.942 0.25 . 1 . . . . 48 L C . 16568 1 488 . 1 1 48 48 LEU CA C 13 53.244 0.25 . 1 . . . . 48 L CA . 16568 1 489 . 1 1 48 48 LEU CB C 13 44.148 0.25 . 1 . . . . 48 L CB . 16568 1 490 . 1 1 48 48 LEU CD1 C 13 23.860 0.25 . 2 . . . . 48 L CD1 . 16568 1 491 . 1 1 48 48 LEU CD2 C 13 27.000 0.25 . 2 . . . . 48 L CD2 . 16568 1 492 . 1 1 48 48 LEU CG C 13 27.063 0.25 . 1 . . . . 48 L CG . 16568 1 493 . 1 1 48 48 LEU N N 15 124.499 0.25 . 1 . . . . 48 L N . 16568 1 494 . 1 1 49 49 TRP H H 1 9.205 0.05 . 1 . . . . 49 W H . 16568 1 495 . 1 1 49 49 TRP HA H 1 5.819 0.05 . 1 . . . . 49 W HA . 16568 1 496 . 1 1 49 49 TRP HB2 H 1 3.260 0.05 . 2 . . . . 49 W HB2 . 16568 1 497 . 1 1 49 49 TRP HE1 H 1 9.880 0.05 . 1 . . . . 49 W HE1 . 16568 1 498 . 1 1 49 49 TRP C C 13 172.596 0.25 . 1 . . . . 49 W C . 16568 1 499 . 1 1 49 49 TRP CA C 13 57.390 0.25 . 1 . . . . 49 W CA . 16568 1 500 . 1 1 49 49 TRP CB C 13 32.341 0.25 . 1 . . . . 49 W CB . 16568 1 501 . 1 1 49 49 TRP N N 15 122.571 0.25 . 1 . . . . 49 W N . 16568 1 502 . 1 1 49 49 TRP NE1 N 15 129.640 0.25 . 1 . . . . 49 W NE1 . 16568 1 503 . 1 1 50 50 ILE H H 1 8.559 0.05 . 1 . . . . 50 I H . 16568 1 504 . 1 1 50 50 ILE HA H 1 4.570 0.05 . 1 . . . . 50 I HA . 16568 1 505 . 1 1 50 50 ILE HB H 1 1.623 0.05 . 1 . . . . 50 I HB . 16568 1 506 . 1 1 50 50 ILE HD11 H 1 0.413 0.05 . 1 . . . . 50 I HD11 . 16568 1 507 . 1 1 50 50 ILE HD12 H 1 0.413 0.05 . 1 . . . . 50 I HD11 . 16568 1 508 . 1 1 50 50 ILE HD13 H 1 0.413 0.05 . 1 . . . . 50 I HD11 . 16568 1 509 . 1 1 50 50 ILE HG12 H 1 1.319 0.05 . 2 . . . . 50 I HG12 . 16568 1 510 . 1 1 50 50 ILE HG13 H 1 0.832 0.05 . 2 . . . . 50 I HG13 . 16568 1 511 . 1 1 50 50 ILE HG21 H 1 0.792 0.05 . 1 . . . . 50 I HG21 . 16568 1 512 . 1 1 50 50 ILE HG22 H 1 0.792 0.05 . 1 . . . . 50 I HG21 . 16568 1 513 . 1 1 50 50 ILE HG23 H 1 0.792 0.05 . 1 . . . . 50 I HG21 . 16568 1 514 . 1 1 50 50 ILE C C 13 174.443 0.25 . 1 . . . . 50 I C . 16568 1 515 . 1 1 50 50 ILE CA C 13 59.706 0.25 . 1 . . . . 50 I CA . 16568 1 516 . 1 1 50 50 ILE CB C 13 42.605 0.25 . 1 . . . . 50 I CB . 16568 1 517 . 1 1 50 50 ILE CD1 C 13 14.972 0.25 . 1 . . . . 50 I CD1 . 16568 1 518 . 1 1 50 50 ILE CG1 C 13 26.533 0.25 . 1 . . . . 50 I CG1 . 16568 1 519 . 1 1 50 50 ILE CG2 C 13 18.750 0.25 . 1 . . . . 50 I CG2 . 16568 1 520 . 1 1 50 50 ILE N N 15 113.357 0.25 . 1 . . . . 50 I N . 16568 1 521 . 1 1 51 51 ASP H H 1 8.497 0.05 . 1 . . . . 51 D H . 16568 1 522 . 1 1 51 51 ASP HA H 1 5.226 0.05 . 1 . . . . 51 D HA . 16568 1 523 . 1 1 51 51 ASP HB2 H 1 3.175 0.05 . 2 . . . . 51 D HB2 . 16568 1 524 . 1 1 51 51 ASP HB3 H 1 2.455 0.05 . 2 . . . . 51 D HB3 . 16568 1 525 . 1 1 51 51 ASP C C 13 177.162 0.25 . 1 . . . . 51 D C . 16568 1 526 . 1 1 51 51 ASP CA C 13 52.584 0.25 . 1 . . . . 51 D CA . 16568 1 527 . 1 1 51 51 ASP CB C 13 43.343 0.25 . 1 . . . . 51 D CB . 16568 1 528 . 1 1 51 51 ASP N N 15 122.696 0.25 . 1 . . . . 51 D N . 16568 1 529 . 1 1 52 52 ALA H H 1 9.021 0.05 . 1 . . . . 52 A H . 16568 1 530 . 1 1 52 52 ALA HA H 1 4.410 0.05 . 1 . . . . 52 A HA . 16568 1 531 . 1 1 52 52 ALA HB1 H 1 1.350 0.05 . 1 . . . . 52 A HB1 . 16568 1 532 . 1 1 52 52 ALA HB2 H 1 1.350 0.05 . 1 . . . . 52 A HB1 . 16568 1 533 . 1 1 52 52 ALA HB3 H 1 1.350 0.05 . 1 . . . . 52 A HB1 . 16568 1 534 . 1 1 52 52 ALA C C 13 174.841 0.25 . 1 . . . . 52 A C . 16568 1 535 . 1 1 52 52 ALA CA C 13 51.807 0.25 . 1 . . . . 52 A CA . 16568 1 536 . 1 1 52 52 ALA CB C 13 18.117 0.25 . 1 . . . . 52 A CB . 16568 1 537 . 1 1 52 52 ALA N N 15 131.046 0.25 . 1 . . . . 52 A N . 16568 1 538 . 1 1 53 53 THR H H 1 8.250 0.05 . 1 . . . . 53 T H . 16568 1 539 . 1 1 53 53 THR HA H 1 3.880 0.05 . 1 . . . . 53 T HA . 16568 1 540 . 1 1 53 53 THR HB H 1 3.900 0.05 . 1 . . . . 53 T HB . 16568 1 541 . 1 1 53 53 THR HG21 H 1 1.150 0.05 . 1 . . . . 53 T HG21 . 16568 1 542 . 1 1 53 53 THR HG22 H 1 1.150 0.05 . 1 . . . . 53 T HG21 . 16568 1 543 . 1 1 53 53 THR HG23 H 1 1.150 0.05 . 1 . . . . 53 T HG21 . 16568 1 544 . 1 1 53 53 THR C C 13 177.316 0.25 . 1 . . . . 53 T C . 16568 1 545 . 1 1 53 53 THR CA C 13 66.288 0.25 . 1 . . . . 53 T CA . 16568 1 546 . 1 1 53 53 THR CB C 13 68.896 0.25 . 1 . . . . 53 T CB . 16568 1 547 . 1 1 53 53 THR CG2 C 13 21.040 0.25 . 1 . . . . 53 T CG2 . 16568 1 548 . 1 1 53 53 THR N N 15 116.426 0.25 . 1 . . . . 53 T N . 16568 1 549 . 1 1 54 54 GLY H H 1 9.304 0.05 . 1 . . . . 54 G H . 16568 1 550 . 1 1 54 54 GLY HA2 H 1 3.950 0.05 . 2 . . . . 54 G HA2 . 16568 1 551 . 1 1 54 54 GLY HA3 H 1 3.770 0.05 . 2 . . . . 54 G HA3 . 16568 1 552 . 1 1 54 54 GLY C C 13 174.142 0.25 . 1 . . . . 54 G C . 16568 1 553 . 1 1 54 54 GLY CA C 13 45.832 0.25 . 1 . . . . 54 G CA . 16568 1 554 . 1 1 54 54 GLY N N 15 115.462 0.25 . 1 . . . . 54 G N . 16568 1 555 . 1 1 55 55 LYS H H 1 7.588 0.05 . 1 . . . . 55 K H . 16568 1 556 . 1 1 55 55 LYS HA H 1 4.067 0.05 . 1 . . . . 55 K HA . 16568 1 557 . 1 1 55 55 LYS HB2 H 1 1.756 0.05 . 2 . . . . 55 K HB2 . 16568 1 558 . 1 1 55 55 LYS HB3 H 1 0.933 0.05 . 2 . . . . 55 K HB3 . 16568 1 559 . 1 1 55 55 LYS HD2 H 1 1.253 0.05 . 2 . . . . 55 K HD2 . 16568 1 560 . 1 1 55 55 LYS HD3 H 1 0.628 0.05 . 2 . . . . 55 K HD3 . 16568 1 561 . 1 1 55 55 LYS HE2 H 1 2.806 0.05 . 2 . . . . 55 K HE2 . 16568 1 562 . 1 1 55 55 LYS HE3 H 1 2.851 0.05 . 2 . . . . 55 K HE3 . 16568 1 563 . 1 1 55 55 LYS HG2 H 1 1.251 0.05 . 2 . . . . 55 K HG2 . 16568 1 564 . 1 1 55 55 LYS HG3 H 1 0.993 0.05 . 2 . . . . 55 K HG3 . 16568 1 565 . 1 1 55 55 LYS C C 13 174.805 0.25 . 1 . . . . 55 K C . 16568 1 566 . 1 1 55 55 LYS CA C 13 54.856 0.25 . 1 . . . . 55 K CA . 16568 1 567 . 1 1 55 55 LYS CB C 13 32.971 0.25 . 1 . . . . 55 K CB . 16568 1 568 . 1 1 55 55 LYS CD C 13 27.511 0.25 . 1 . . . . 55 K CD . 16568 1 569 . 1 1 55 55 LYS CE C 13 42.240 0.25 . 1 . . . . 55 K CE . 16568 1 570 . 1 1 55 55 LYS CG C 13 23.770 0.25 . 1 . . . . 55 K CG . 16568 1 571 . 1 1 55 55 LYS N N 15 120.231 0.25 . 1 . . . . 55 K N . 16568 1 572 . 1 1 56 56 ALA H H 1 7.619 0.05 . 1 . . . . 56 A H . 16568 1 573 . 1 1 56 56 ALA HA H 1 4.620 0.05 . 1 . . . . 56 A HA . 16568 1 574 . 1 1 56 56 ALA HB1 H 1 1.530 0.05 . 1 . . . . 56 A HB1 . 16568 1 575 . 1 1 56 56 ALA HB2 H 1 1.530 0.05 . 1 . . . . 56 A HB1 . 16568 1 576 . 1 1 56 56 ALA HB3 H 1 1.530 0.05 . 1 . . . . 56 A HB1 . 16568 1 577 . 1 1 56 56 ALA C C 13 177.034 0.25 . 1 . . . . 56 A C . 16568 1 578 . 1 1 56 56 ALA CA C 13 49.962 0.25 . 1 . . . . 56 A CA . 16568 1 579 . 1 1 56 56 ALA CB C 13 21.814 0.25 . 1 . . . . 56 A CB . 16568 1 580 . 1 1 56 56 ALA N N 15 121.951 0.25 . 1 . . . . 56 A N . 16568 1 581 . 1 1 57 57 VAL H H 1 7.896 0.05 . 1 . . . . 57 V H . 16568 1 582 . 1 1 57 57 VAL HA H 1 3.520 0.05 . 1 . . . . 57 V HA . 16568 1 583 . 1 1 57 57 VAL HB H 1 2.017 0.05 . 1 . . . . 57 V HB . 16568 1 584 . 1 1 57 57 VAL HG11 H 1 1.010 0.05 . 2 . . . . 57 V HG11 . 16568 1 585 . 1 1 57 57 VAL HG12 H 1 1.010 0.05 . 2 . . . . 57 V HG11 . 16568 1 586 . 1 1 57 57 VAL HG13 H 1 1.010 0.05 . 2 . . . . 57 V HG11 . 16568 1 587 . 1 1 57 57 VAL HG21 H 1 1.010 0.05 . 2 . . . . 57 V HG21 . 16568 1 588 . 1 1 57 57 VAL HG22 H 1 1.010 0.05 . 2 . . . . 57 V HG21 . 16568 1 589 . 1 1 57 57 VAL HG23 H 1 1.010 0.05 . 2 . . . . 57 V HG21 . 16568 1 590 . 1 1 57 57 VAL C C 13 175.691 0.25 . 1 . . . . 57 V C . 16568 1 591 . 1 1 57 57 VAL CA C 13 64.652 0.25 . 1 . . . . 57 V CA . 16568 1 592 . 1 1 57 57 VAL CB C 13 32.644 0.25 . 1 . . . . 57 V CB . 16568 1 593 . 1 1 57 57 VAL CG1 C 13 22.120 0.25 . 2 . . . . 57 V CG1 . 16568 1 594 . 1 1 57 57 VAL CG2 C 13 22.120 0.25 . 2 . . . . 57 V CG2 . 16568 1 595 . 1 1 57 57 VAL N N 15 116.475 0.25 . 1 . . . . 57 V N . 16568 1 596 . 1 1 58 58 GLY H H 1 8.429 0.05 . 1 . . . . 58 G H . 16568 1 597 . 1 1 58 58 GLY HA2 H 1 4.442 0.05 . 2 . . . . 58 G HA2 . 16568 1 598 . 1 1 58 58 GLY HA3 H 1 3.739 0.05 . 2 . . . . 58 G HA3 . 16568 1 599 . 1 1 58 58 GLY C C 13 170.877 0.25 . 1 . . . . 58 G C . 16568 1 600 . 1 1 58 58 GLY CA C 13 43.207 0.25 . 1 . . . . 58 G CA . 16568 1 601 . 1 1 58 58 GLY N N 15 113.209 0.25 . 1 . . . . 58 G N . 16568 1 602 . 1 1 59 59 GLU H H 1 8.017 0.05 . 1 . . . . 59 E H . 16568 1 603 . 1 1 59 59 GLU HA H 1 4.690 0.05 . 1 . . . . 59 E HA . 16568 1 604 . 1 1 59 59 GLU HB2 H 1 1.883 0.05 . 2 . . . . 59 E HB2 . 16568 1 605 . 1 1 59 59 GLU HG2 H 1 1.695 0.05 . 2 . . . . 59 E HG2 . 16568 1 606 . 1 1 59 59 GLU C C 13 175.309 0.25 . 1 . . . . 59 E C . 16568 1 607 . 1 1 59 59 GLU CA C 13 55.370 0.25 . 1 . . . . 59 E CA . 16568 1 608 . 1 1 59 59 GLU CB C 13 32.114 0.25 . 1 . . . . 59 E CB . 16568 1 609 . 1 1 59 59 GLU CG C 13 31.988 0.25 . 1 . . . . 59 E CG . 16568 1 610 . 1 1 59 59 GLU N N 15 119.976 0.25 . 1 . . . . 59 E N . 16568 1 611 . 1 1 60 60 HIS H H 1 9.001 0.05 . 1 . . . . 60 H H . 16568 1 612 . 1 1 60 60 HIS HA H 1 4.637 0.05 . 1 . . . . 60 H HA . 16568 1 613 . 1 1 60 60 HIS HB2 H 1 2.460 0.05 . 2 . . . . 60 H HB2 . 16568 1 614 . 1 1 60 60 HIS HB3 H 1 1.773 0.05 . 2 . . . . 60 H HB3 . 16568 1 615 . 1 1 60 60 HIS C C 13 173.585 0.25 . 1 . . . . 60 H C . 16568 1 616 . 1 1 60 60 HIS CA C 13 55.364 0.25 . 1 . . . . 60 H CA . 16568 1 617 . 1 1 60 60 HIS CB C 13 33.699 0.25 . 1 . . . . 60 H CB . 16568 1 618 . 1 1 60 60 HIS N N 15 125.266 0.25 . 1 . . . . 60 H N . 16568 1 619 . 1 1 61 61 THR H H 1 8.712 0.05 . 1 . . . . 61 T H . 16568 1 620 . 1 1 61 61 THR HA H 1 5.333 0.05 . 1 . . . . 61 T HA . 16568 1 621 . 1 1 61 61 THR HB H 1 3.873 0.05 . 1 . . . . 61 T HB . 16568 1 622 . 1 1 61 61 THR HG21 H 1 1.092 0.05 . 1 . . . . 61 T HG21 . 16568 1 623 . 1 1 61 61 THR HG22 H 1 1.092 0.05 . 1 . . . . 61 T HG21 . 16568 1 624 . 1 1 61 61 THR HG23 H 1 1.092 0.05 . 1 . . . . 61 T HG21 . 16568 1 625 . 1 1 61 61 THR C C 13 175.155 0.25 . 1 . . . . 61 T C . 16568 1 626 . 1 1 61 61 THR CA C 13 62.600 0.25 . 1 . . . . 61 T CA . 16568 1 627 . 1 1 61 61 THR CB C 13 69.914 0.25 . 1 . . . . 61 T CB . 16568 1 628 . 1 1 61 61 THR N N 15 120.973 0.25 . 1 . . . . 61 T N . 16568 1 629 . 1 1 62 62 VAL H H 1 9.313 0.05 . 1 . . . . 62 V H . 16568 1 630 . 1 1 62 62 VAL HA H 1 4.910 0.05 . 1 . . . . 62 V HA . 16568 1 631 . 1 1 62 62 VAL HB H 1 2.500 0.05 . 1 . . . . 62 V HB . 16568 1 632 . 1 1 62 62 VAL HG11 H 1 1.000 0.05 . 2 . . . . 62 V HG11 . 16568 1 633 . 1 1 62 62 VAL HG12 H 1 1.000 0.05 . 2 . . . . 62 V HG11 . 16568 1 634 . 1 1 62 62 VAL HG13 H 1 1.000 0.05 . 2 . . . . 62 V HG11 . 16568 1 635 . 1 1 62 62 VAL HG21 H 1 1.020 0.05 . 2 . . . . 62 V HG21 . 16568 1 636 . 1 1 62 62 VAL HG22 H 1 1.020 0.05 . 2 . . . . 62 V HG21 . 16568 1 637 . 1 1 62 62 VAL HG23 H 1 1.020 0.05 . 2 . . . . 62 V HG21 . 16568 1 638 . 1 1 62 62 VAL C C 13 173.545 0.25 . 1 . . . . 62 V C . 16568 1 639 . 1 1 62 62 VAL CA C 13 58.734 0.25 . 1 . . . . 62 V CA . 16568 1 640 . 1 1 62 62 VAL CB C 13 36.638 0.25 . 1 . . . . 62 V CB . 16568 1 641 . 1 1 62 62 VAL CG1 C 13 19.520 0.25 . 2 . . . . 62 V CG1 . 16568 1 642 . 1 1 62 62 VAL CG2 C 13 21.240 0.25 . 2 . . . . 62 V CG2 . 16568 1 643 . 1 1 62 62 VAL N N 15 120.591 0.25 . 1 . . . . 62 V N . 16568 1 644 . 1 1 63 63 LYS H H 1 7.815 0.05 . 1 . . . . 63 K H . 16568 1 645 . 1 1 63 63 LYS HA H 1 4.552 0.05 . 1 . . . . 63 K HA . 16568 1 646 . 1 1 63 63 LYS HB2 H 1 1.579 0.05 . 2 . . . . 63 K HB2 . 16568 1 647 . 1 1 63 63 LYS HD2 H 1 1.585 0.05 . 2 . . . . 63 K HD2 . 16568 1 648 . 1 1 63 63 LYS HE2 H 1 2.887 0.05 . 2 . . . . 63 K HE2 . 16568 1 649 . 1 1 63 63 LYS HG2 H 1 1.369 0.05 . 2 . . . . 63 K HG2 . 16568 1 650 . 1 1 63 63 LYS C C 13 175.805 0.25 . 1 . . . . 63 K C . 16568 1 651 . 1 1 63 63 LYS CA C 13 54.680 0.25 . 1 . . . . 63 K CA . 16568 1 652 . 1 1 63 63 LYS CB C 13 32.896 0.25 . 1 . . . . 63 K CB . 16568 1 653 . 1 1 63 63 LYS CD C 13 28.691 0.25 . 1 . . . . 63 K CD . 16568 1 654 . 1 1 63 63 LYS CE C 13 42.142 0.25 . 1 . . . . 63 K CE . 16568 1 655 . 1 1 63 63 LYS CG C 13 24.520 0.25 . 1 . . . . 63 K CG . 16568 1 656 . 1 1 63 63 LYS N N 15 118.768 0.25 . 1 . . . . 63 K N . 16568 1 657 . 1 1 64 64 ILE H H 1 8.349 0.05 . 1 . . . . 64 I H . 16568 1 658 . 1 1 64 64 ILE HA H 1 3.870 0.05 . 1 . . . . 64 I HA . 16568 1 659 . 1 1 64 64 ILE HB H 1 1.610 0.05 . 1 . . . . 64 I HB . 16568 1 660 . 1 1 64 64 ILE HD11 H 1 0.846 0.05 . 1 . . . . 64 I HD11 . 16568 1 661 . 1 1 64 64 ILE HD12 H 1 0.846 0.05 . 1 . . . . 64 I HD11 . 16568 1 662 . 1 1 64 64 ILE HD13 H 1 0.846 0.05 . 1 . . . . 64 I HD11 . 16568 1 663 . 1 1 64 64 ILE HG12 H 1 1.770 0.05 . 2 . . . . 64 I HG12 . 16568 1 664 . 1 1 64 64 ILE HG13 H 1 0.700 0.05 . 2 . . . . 64 I HG13 . 16568 1 665 . 1 1 64 64 ILE HG21 H 1 0.981 0.05 . 1 . . . . 64 I HG21 . 16568 1 666 . 1 1 64 64 ILE HG22 H 1 0.981 0.05 . 1 . . . . 64 I HG21 . 16568 1 667 . 1 1 64 64 ILE HG23 H 1 0.981 0.05 . 1 . . . . 64 I HG21 . 16568 1 668 . 1 1 64 64 ILE C C 13 175.894 0.25 . 1 . . . . 64 I C . 16568 1 669 . 1 1 64 64 ILE CA C 13 61.324 0.25 . 1 . . . . 64 I CA . 16568 1 670 . 1 1 64 64 ILE CB C 13 39.638 0.25 . 1 . . . . 64 I CB . 16568 1 671 . 1 1 64 64 ILE CD1 C 13 14.900 0.25 . 1 . . . . 64 I CD1 . 16568 1 672 . 1 1 64 64 ILE CG1 C 13 28.140 0.25 . 1 . . . . 64 I CG1 . 16568 1 673 . 1 1 64 64 ILE CG2 C 13 20.020 0.25 . 1 . . . . 64 I CG2 . 16568 1 674 . 1 1 64 64 ILE N N 15 121.703 0.25 . 1 . . . . 64 I N . 16568 1 675 . 1 1 65 65 TYR H H 1 8.491 0.05 . 1 . . . . 65 Y H . 16568 1 676 . 1 1 65 65 TYR CA C 13 57.180 0.25 . 1 . . . . 65 Y CA . 16568 1 677 . 1 1 65 65 TYR CB C 13 37.490 0.25 . 1 . . . . 65 Y CB . 16568 1 678 . 1 1 65 65 TYR N N 15 125.077 0.25 . 1 . . . . 65 Y N . 16568 1 679 . 1 1 66 66 TRP HE1 H 1 10.270 0.05 . 1 . . . . 66 W HE1 . 16568 1 680 . 1 1 66 66 TRP C C 13 175.586 0.25 . 1 . . . . 66 W C . 16568 1 681 . 1 1 66 66 TRP CB C 13 33.607 0.25 . 1 . . . . 66 W CB . 16568 1 682 . 1 1 66 66 TRP NE1 N 15 129.680 0.25 . 1 . . . . 66 W NE1 . 16568 1 683 . 1 1 67 67 GLN H H 1 9.048 0.05 . 1 . . . . 67 Q H . 16568 1 684 . 1 1 67 67 GLN HA H 1 4.751 0.05 . 1 . . . . 67 Q HA . 16568 1 685 . 1 1 67 67 GLN HB2 H 1 2.480 0.05 . 2 . . . . 67 Q HB2 . 16568 1 686 . 1 1 67 67 GLN HB3 H 1 2.416 0.05 . 2 . . . . 67 Q HB3 . 16568 1 687 . 1 1 67 67 GLN C C 13 174.057 0.25 . 1 . . . . 67 Q C . 16568 1 688 . 1 1 67 67 GLN CA C 13 56.338 0.25 . 1 . . . . 67 Q CA . 16568 1 689 . 1 1 67 67 GLN CB C 13 32.401 0.25 . 1 . . . . 67 Q CB . 16568 1 690 . 1 1 67 67 GLN N N 15 119.746 0.25 . 1 . . . . 67 Q N . 16568 1 691 . 1 1 68 68 LEU H H 1 8.898 0.05 . 1 . . . . 68 L H . 16568 1 692 . 1 1 68 68 LEU HA H 1 5.160 0.05 . 1 . . . . 68 L HA . 16568 1 693 . 1 1 68 68 LEU HB2 H 1 1.850 0.05 . 2 . . . . 68 L HB2 . 16568 1 694 . 1 1 68 68 LEU HB3 H 1 1.500 0.05 . 2 . . . . 68 L HB3 . 16568 1 695 . 1 1 68 68 LEU HD11 H 1 0.835 0.05 . 2 . . . . 68 L HD11 . 16568 1 696 . 1 1 68 68 LEU HD12 H 1 0.835 0.05 . 2 . . . . 68 L HD11 . 16568 1 697 . 1 1 68 68 LEU HD13 H 1 0.835 0.05 . 2 . . . . 68 L HD11 . 16568 1 698 . 1 1 68 68 LEU HD21 H 1 0.610 0.05 . 2 . . . . 68 L HD21 . 16568 1 699 . 1 1 68 68 LEU HD22 H 1 0.610 0.05 . 2 . . . . 68 L HD21 . 16568 1 700 . 1 1 68 68 LEU HD23 H 1 0.610 0.05 . 2 . . . . 68 L HD21 . 16568 1 701 . 1 1 68 68 LEU HG H 1 1.800 0.05 . 1 . . . . 68 L HG . 16568 1 702 . 1 1 68 68 LEU CA C 13 51.902 0.25 . 1 . . . . 68 L CA . 16568 1 703 . 1 1 68 68 LEU CB C 13 45.191 0.25 . 1 . . . . 68 L CB . 16568 1 704 . 1 1 68 68 LEU CD1 C 13 25.220 0.25 . 2 . . . . 68 L CD1 . 16568 1 705 . 1 1 68 68 LEU CD2 C 13 26.060 0.25 . 2 . . . . 68 L CD2 . 16568 1 706 . 1 1 68 68 LEU CG C 13 27.190 0.25 . 1 . . . . 68 L CG . 16568 1 707 . 1 1 68 68 LEU N N 15 126.170 0.25 . 1 . . . . 68 L N . 16568 1 708 . 1 1 69 69 PRO HA H 1 4.511 0.05 . 1 . . . . 69 P HA . 16568 1 709 . 1 1 69 69 PRO HB2 H 1 2.469 0.05 . 2 . . . . 69 P HB2 . 16568 1 710 . 1 1 69 69 PRO HB3 H 1 1.769 0.05 . 2 . . . . 69 P HB3 . 16568 1 711 . 1 1 69 69 PRO HD2 H 1 4.027 0.05 . 2 . . . . 69 P HD2 . 16568 1 712 . 1 1 69 69 PRO HD3 H 1 3.191 0.05 . 2 . . . . 69 P HD3 . 16568 1 713 . 1 1 69 69 PRO HG2 H 1 2.068 0.05 . 2 . . . . 69 P HG2 . 16568 1 714 . 1 1 69 69 PRO HG3 H 1 1.904 0.05 . 2 . . . . 69 P HG3 . 16568 1 715 . 1 1 69 69 PRO C C 13 175.054 0.25 . 1 . . . . 69 P C . 16568 1 716 . 1 1 69 69 PRO CA C 13 62.538 0.25 . 1 . . . . 69 P CA . 16568 1 717 . 1 1 69 69 PRO CB C 13 32.297 0.25 . 1 . . . . 69 P CB . 16568 1 718 . 1 1 69 69 PRO CD C 13 50.232 0.25 . 1 . . . . 69 P CD . 16568 1 719 . 1 1 69 69 PRO CG C 13 28.027 0.25 . 1 . . . . 69 P CG . 16568 1 720 . 1 1 70 70 ALA H H 1 8.307 0.05 . 1 . . . . 70 A H . 16568 1 721 . 1 1 70 70 ALA HA H 1 4.180 0.05 . 1 . . . . 70 A HA . 16568 1 722 . 1 1 70 70 ALA HB1 H 1 1.410 0.05 . 1 . . . . 70 A HB1 . 16568 1 723 . 1 1 70 70 ALA HB2 H 1 1.410 0.05 . 1 . . . . 70 A HB1 . 16568 1 724 . 1 1 70 70 ALA HB3 H 1 1.410 0.05 . 1 . . . . 70 A HB1 . 16568 1 725 . 1 1 70 70 ALA C C 13 178.404 0.25 . 1 . . . . 70 A C . 16568 1 726 . 1 1 70 70 ALA CA C 13 53.532 0.25 . 1 . . . . 70 A CA . 16568 1 727 . 1 1 70 70 ALA CB C 13 18.613 0.25 . 1 . . . . 70 A CB . 16568 1 728 . 1 1 70 70 ALA N N 15 123.217 0.25 . 1 . . . . 70 A N . 16568 1 729 . 1 1 71 71 GLY H H 1 8.667 0.05 . 1 . . . . 71 G H . 16568 1 730 . 1 1 71 71 GLY HA2 H 1 4.230 0.05 . 2 . . . . 71 G HA2 . 16568 1 731 . 1 1 71 71 GLY HA3 H 1 3.650 0.05 . 2 . . . . 71 G HA3 . 16568 1 732 . 1 1 71 71 GLY C C 13 173.707 0.25 . 1 . . . . 71 G C . 16568 1 733 . 1 1 71 71 GLY CA C 13 45.049 0.25 . 1 . . . . 71 G CA . 16568 1 734 . 1 1 71 71 GLY N N 15 108.062 0.25 . 1 . . . . 71 G N . 16568 1 735 . 1 1 72 72 ILE H H 1 7.448 0.05 . 1 . . . . 72 I H . 16568 1 736 . 1 1 72 72 ILE HA H 1 4.569 0.05 . 1 . . . . 72 I HA . 16568 1 737 . 1 1 72 72 ILE HB H 1 1.860 0.05 . 1 . . . . 72 I HB . 16568 1 738 . 1 1 72 72 ILE HD11 H 1 0.623 0.05 . 1 . . . . 72 I HD11 . 16568 1 739 . 1 1 72 72 ILE HD12 H 1 0.623 0.05 . 1 . . . . 72 I HD11 . 16568 1 740 . 1 1 72 72 ILE HD13 H 1 0.623 0.05 . 1 . . . . 72 I HD11 . 16568 1 741 . 1 1 72 72 ILE HG12 H 1 1.407 0.05 . 2 . . . . 72 I HG12 . 16568 1 742 . 1 1 72 72 ILE HG21 H 1 0.744 0.05 . 1 . . . . 72 I HG21 . 16568 1 743 . 1 1 72 72 ILE HG22 H 1 0.744 0.05 . 1 . . . . 72 I HG21 . 16568 1 744 . 1 1 72 72 ILE HG23 H 1 0.744 0.05 . 1 . . . . 72 I HG21 . 16568 1 745 . 1 1 72 72 ILE C C 13 174.450 0.25 . 1 . . . . 72 I C . 16568 1 746 . 1 1 72 72 ILE CA C 13 60.281 0.25 . 1 . . . . 72 I CA . 16568 1 747 . 1 1 72 72 ILE CB C 13 37.826 0.25 . 1 . . . . 72 I CB . 16568 1 748 . 1 1 72 72 ILE CD1 C 13 13.825 0.25 . 1 . . . . 72 I CD1 . 16568 1 749 . 1 1 72 72 ILE CG1 C 13 27.278 0.25 . 1 . . . . 72 I CG1 . 16568 1 750 . 1 1 72 72 ILE CG2 C 13 19.724 0.25 . 1 . . . . 72 I CG2 . 16568 1 751 . 1 1 72 72 ILE N N 15 118.695 0.25 . 1 . . . . 72 I N . 16568 1 752 . 1 1 73 73 GLU H H 1 8.767 0.05 . 1 . . . . 73 E H . 16568 1 753 . 1 1 73 73 GLU HB2 H 1 2.240 0.05 . 2 . . . . 73 E HB2 . 16568 1 754 . 1 1 73 73 GLU HB3 H 1 2.051 0.05 . 2 . . . . 73 E HB3 . 16568 1 755 . 1 1 73 73 GLU C C 13 175.210 0.25 . 1 . . . . 73 E C . 16568 1 756 . 1 1 73 73 GLU CA C 13 54.306 0.25 . 1 . . . . 73 E CA . 16568 1 757 . 1 1 73 73 GLU CB C 13 32.927 0.25 . 1 . . . . 73 E CB . 16568 1 758 . 1 1 73 73 GLU N N 15 126.361 0.25 . 1 . . . . 73 E N . 16568 1 759 . 1 1 74 74 MET H H 1 8.618 0.05 . 1 . . . . 74 M H . 16568 1 760 . 1 1 74 74 MET HA H 1 4.307 0.05 . 1 . . . . 74 M HA . 16568 1 761 . 1 1 74 74 MET HB2 H 1 1.501 0.05 . 2 . . . . 74 M HB2 . 16568 1 762 . 1 1 74 74 MET HB3 H 1 1.328 0.05 . 2 . . . . 74 M HB3 . 16568 1 763 . 1 1 74 74 MET HG2 H 1 1.501 0.05 . 2 . . . . 74 M HG2 . 16568 1 764 . 1 1 74 74 MET C C 13 175.176 0.25 . 1 . . . . 74 M C . 16568 1 765 . 1 1 74 74 MET CA C 13 53.791 0.25 . 1 . . . . 74 M CA . 16568 1 766 . 1 1 74 74 MET CB C 13 31.127 0.25 . 1 . . . . 74 M CB . 16568 1 767 . 1 1 74 74 MET CG C 13 30.916 0.25 . 1 . . . . 74 M CG . 16568 1 768 . 1 1 74 74 MET N N 15 124.594 0.25 . 1 . . . . 74 M N . 16568 1 769 . 1 1 75 75 VAL H H 1 8.679 0.05 . 1 . . . . 75 V H . 16568 1 770 . 1 1 75 75 VAL HA H 1 3.922 0.05 . 1 . . . . 75 V HA . 16568 1 771 . 1 1 75 75 VAL HB H 1 1.480 0.05 . 1 . . . . 75 V HB . 16568 1 772 . 1 1 75 75 VAL HG11 H 1 0.690 0.05 . 2 . . . . 75 V HG11 . 16568 1 773 . 1 1 75 75 VAL HG12 H 1 0.690 0.05 . 2 . . . . 75 V HG11 . 16568 1 774 . 1 1 75 75 VAL HG13 H 1 0.690 0.05 . 2 . . . . 75 V HG11 . 16568 1 775 . 1 1 75 75 VAL HG21 H 1 0.780 0.05 . 2 . . . . 75 V HG21 . 16568 1 776 . 1 1 75 75 VAL HG22 H 1 0.780 0.05 . 2 . . . . 75 V HG21 . 16568 1 777 . 1 1 75 75 VAL HG23 H 1 0.780 0.05 . 2 . . . . 75 V HG21 . 16568 1 778 . 1 1 75 75 VAL C C 13 176.056 0.25 . 1 . . . . 75 V C . 16568 1 779 . 1 1 75 75 VAL CA C 13 64.246 0.25 . 1 . . . . 75 V CA . 16568 1 780 . 1 1 75 75 VAL CB C 13 32.577 0.25 . 1 . . . . 75 V CB . 16568 1 781 . 1 1 75 75 VAL CG1 C 13 21.790 0.25 . 2 . . . . 75 V CG1 . 16568 1 782 . 1 1 75 75 VAL CG2 C 13 20.600 0.25 . 2 . . . . 75 V CG2 . 16568 1 783 . 1 1 75 75 VAL N N 15 128.728 0.25 . 1 . . . . 75 V N . 16568 1 784 . 1 1 76 76 SER H H 1 7.610 0.05 . 1 . . . . 76 S H . 16568 1 785 . 1 1 76 76 SER HA H 1 4.641 0.05 . 1 . . . . 76 S HA . 16568 1 786 . 1 1 76 76 SER HB2 H 1 3.535 0.05 . 2 . . . . 76 S HB2 . 16568 1 787 . 1 1 76 76 SER C C 13 171.007 0.25 . 1 . . . . 76 S C . 16568 1 788 . 1 1 76 76 SER CA C 13 57.618 0.25 . 1 . . . . 76 S CA . 16568 1 789 . 1 1 76 76 SER CB C 13 65.001 0.25 . 1 . . . . 76 S CB . 16568 1 790 . 1 1 76 76 SER N N 15 112.117 0.25 . 1 . . . . 76 S N . 16568 1 791 . 1 1 77 77 ILE H H 1 8.019 0.05 . 1 . . . . 77 I H . 16568 1 792 . 1 1 77 77 ILE HA H 1 4.790 0.05 . 1 . . . . 77 I HA . 16568 1 793 . 1 1 77 77 ILE HB H 1 2.080 0.05 . 1 . . . . 77 I HB . 16568 1 794 . 1 1 77 77 ILE HD11 H 1 0.777 0.05 . 1 . . . . 77 I HD11 . 16568 1 795 . 1 1 77 77 ILE HD12 H 1 0.777 0.05 . 1 . . . . 77 I HD11 . 16568 1 796 . 1 1 77 77 ILE HD13 H 1 0.777 0.05 . 1 . . . . 77 I HD11 . 16568 1 797 . 1 1 77 77 ILE HG12 H 1 1.510 0.05 . 2 . . . . 77 I HG12 . 16568 1 798 . 1 1 77 77 ILE HG13 H 1 1.410 0.05 . 2 . . . . 77 I HG13 . 16568 1 799 . 1 1 77 77 ILE HG21 H 1 0.777 0.05 . 1 . . . . 77 I HG21 . 16568 1 800 . 1 1 77 77 ILE HG22 H 1 0.777 0.05 . 1 . . . . 77 I HG21 . 16568 1 801 . 1 1 77 77 ILE HG23 H 1 0.777 0.05 . 1 . . . . 77 I HG21 . 16568 1 802 . 1 1 77 77 ILE CA C 13 57.476 0.25 . 1 . . . . 77 I CA . 16568 1 803 . 1 1 77 77 ILE CB C 13 41.550 0.25 . 1 . . . . 77 I CB . 16568 1 804 . 1 1 77 77 ILE CD1 C 13 14.760 0.25 . 1 . . . . 77 I CD1 . 16568 1 805 . 1 1 77 77 ILE CG1 C 13 27.740 0.25 . 1 . . . . 77 I CG1 . 16568 1 806 . 1 1 77 77 ILE N N 15 124.876 0.25 . 1 . . . . 77 I N . 16568 1 807 . 1 1 78 78 PRO HA H 1 4.662 0.05 . 1 . . . . 78 P HA . 16568 1 808 . 1 1 78 78 PRO HB2 H 1 2.170 0.05 . 2 . . . . 78 P HB2 . 16568 1 809 . 1 1 78 78 PRO HB3 H 1 2.270 0.05 . 2 . . . . 78 P HB3 . 16568 1 810 . 1 1 78 78 PRO HD2 H 1 3.950 0.05 . 2 . . . . 78 P HD2 . 16568 1 811 . 1 1 78 78 PRO HD3 H 1 3.560 0.05 . 2 . . . . 78 P HD3 . 16568 1 812 . 1 1 78 78 PRO HG2 H 1 2.090 0.05 . 2 . . . . 78 P HG2 . 16568 1 813 . 1 1 78 78 PRO HG3 H 1 1.870 0.05 . 2 . . . . 78 P HG3 . 16568 1 814 . 1 1 78 78 PRO C C 13 176.687 0.25 . 1 . . . . 78 P C . 16568 1 815 . 1 1 78 78 PRO CA C 13 62.854 0.25 . 1 . . . . 78 P CA . 16568 1 816 . 1 1 78 78 PRO CB C 13 36.960 0.25 . 1 . . . . 78 P CB . 16568 1 817 . 1 1 78 78 PRO CD C 13 51.630 0.25 . 1 . . . . 78 P CD . 16568 1 818 . 1 1 78 78 PRO CG C 13 26.750 0.25 . 1 . . . . 78 P CG . 16568 1 819 . 1 1 79 79 ASP H H 1 7.912 0.05 . 1 . . . . 79 D H . 16568 1 820 . 1 1 79 79 ASP HA H 1 4.980 0.05 . 1 . . . . 79 D HA . 16568 1 821 . 1 1 79 79 ASP HB2 H 1 2.590 0.05 . 2 . . . . 79 D HB2 . 16568 1 822 . 1 1 79 79 ASP HB3 H 1 2.390 0.05 . 2 . . . . 79 D HB3 . 16568 1 823 . 1 1 79 79 ASP C C 13 175.812 0.25 . 1 . . . . 79 D C . 16568 1 824 . 1 1 79 79 ASP CA C 13 54.046 0.25 . 1 . . . . 79 D CA . 16568 1 825 . 1 1 79 79 ASP CB C 13 41.269 0.25 . 1 . . . . 79 D CB . 16568 1 826 . 1 1 79 79 ASP N N 15 118.235 0.25 . 1 . . . . 79 D N . 16568 1 827 . 1 1 80 80 VAL H H 1 8.641 0.05 . 1 . . . . 80 V H . 16568 1 828 . 1 1 80 80 VAL HA H 1 4.623 0.05 . 1 . . . . 80 V HA . 16568 1 829 . 1 1 80 80 VAL HB H 1 1.820 0.05 . 1 . . . . 80 V HB . 16568 1 830 . 1 1 80 80 VAL HG11 H 1 0.931 0.05 . 2 . . . . 80 V HG11 . 16568 1 831 . 1 1 80 80 VAL HG12 H 1 0.931 0.05 . 2 . . . . 80 V HG11 . 16568 1 832 . 1 1 80 80 VAL HG13 H 1 0.931 0.05 . 2 . . . . 80 V HG11 . 16568 1 833 . 1 1 80 80 VAL HG21 H 1 0.871 0.05 . 2 . . . . 80 V HG21 . 16568 1 834 . 1 1 80 80 VAL HG22 H 1 0.871 0.05 . 2 . . . . 80 V HG21 . 16568 1 835 . 1 1 80 80 VAL HG23 H 1 0.871 0.05 . 2 . . . . 80 V HG21 . 16568 1 836 . 1 1 80 80 VAL C C 13 172.960 0.25 . 1 . . . . 80 V C . 16568 1 837 . 1 1 80 80 VAL CA C 13 60.561 0.25 . 1 . . . . 80 V CA . 16568 1 838 . 1 1 80 80 VAL CB C 13 36.112 0.25 . 1 . . . . 80 V CB . 16568 1 839 . 1 1 80 80 VAL CG1 C 13 22.350 0.25 . 2 . . . . 80 V CG1 . 16568 1 840 . 1 1 80 80 VAL CG2 C 13 21.817 0.25 . 2 . . . . 80 V CG2 . 16568 1 841 . 1 1 80 80 VAL N N 15 116.881 0.25 . 1 . . . . 80 V N . 16568 1 842 . 1 1 81 81 THR H H 1 8.304 0.05 . 1 . . . . 81 T H . 16568 1 843 . 1 1 81 81 THR HA H 1 5.822 0.05 . 1 . . . . 81 T HA . 16568 1 844 . 1 1 81 81 THR HB H 1 3.763 0.05 . 1 . . . . 81 T HB . 16568 1 845 . 1 1 81 81 THR HG21 H 1 1.049 0.05 . 1 . . . . 81 T HG21 . 16568 1 846 . 1 1 81 81 THR HG22 H 1 1.049 0.05 . 1 . . . . 81 T HG21 . 16568 1 847 . 1 1 81 81 THR HG23 H 1 1.049 0.05 . 1 . . . . 81 T HG21 . 16568 1 848 . 1 1 81 81 THR C C 13 173.431 0.25 . 1 . . . . 81 T C . 16568 1 849 . 1 1 81 81 THR CA C 13 61.014 0.25 . 1 . . . . 81 T CA . 16568 1 850 . 1 1 81 81 THR CB C 13 70.663 0.25 . 1 . . . . 81 T CB . 16568 1 851 . 1 1 81 81 THR CG2 C 13 20.972 0.25 . 1 . . . . 81 T CG2 . 16568 1 852 . 1 1 81 81 THR N N 15 123.670 0.25 . 1 . . . . 81 T N . 16568 1 853 . 1 1 82 82 TYR H H 1 9.293 0.05 . 1 . . . . 82 Y H . 16568 1 854 . 1 1 82 82 TYR HA H 1 5.040 0.05 . 1 . . . . 82 Y HA . 16568 1 855 . 1 1 82 82 TYR HB2 H 1 3.060 0.05 . 2 . . . . 82 Y HB2 . 16568 1 856 . 1 1 82 82 TYR HB3 H 1 2.750 0.05 . 2 . . . . 82 Y HB3 . 16568 1 857 . 1 1 82 82 TYR C C 13 172.210 0.25 . 1 . . . . 82 Y C . 16568 1 858 . 1 1 82 82 TYR CA C 13 55.640 0.25 . 1 . . . . 82 Y CA . 16568 1 859 . 1 1 82 82 TYR CB C 13 41.461 0.25 . 1 . . . . 82 Y CB . 16568 1 860 . 1 1 82 82 TYR N N 15 124.984 0.25 . 1 . . . . 82 Y N . 16568 1 861 . 1 1 83 83 THR H H 1 8.774 0.05 . 1 . . . . 83 T H . 16568 1 862 . 1 1 83 83 THR HA H 1 5.150 0.05 . 1 . . . . 83 T HA . 16568 1 863 . 1 1 83 83 THR HB H 1 3.879 0.05 . 1 . . . . 83 T HB . 16568 1 864 . 1 1 83 83 THR C C 13 173.942 0.25 . 1 . . . . 83 T C . 16568 1 865 . 1 1 83 83 THR CA C 13 61.324 0.25 . 1 . . . . 83 T CA . 16568 1 866 . 1 1 83 83 THR CB C 13 71.117 0.25 . 1 . . . . 83 T CB . 16568 1 867 . 1 1 83 83 THR N N 15 115.669 0.25 . 1 . . . . 83 T N . 16568 1 868 . 1 1 84 84 LEU H H 1 8.859 0.05 . 1 . . . . 84 L H . 16568 1 869 . 1 1 84 84 LEU HA H 1 5.400 0.05 . 1 . . . . 84 L HA . 16568 1 870 . 1 1 84 84 LEU HB2 H 1 2.182 0.05 . 2 . . . . 84 L HB2 . 16568 1 871 . 1 1 84 84 LEU HB3 H 1 1.335 0.05 . 2 . . . . 84 L HB3 . 16568 1 872 . 1 1 84 84 LEU HD11 H 1 0.896 0.05 . 2 . . . . 84 L HD11 . 16568 1 873 . 1 1 84 84 LEU HD12 H 1 0.896 0.05 . 2 . . . . 84 L HD11 . 16568 1 874 . 1 1 84 84 LEU HD13 H 1 0.896 0.05 . 2 . . . . 84 L HD11 . 16568 1 875 . 1 1 84 84 LEU HD21 H 1 0.893 0.05 . 2 . . . . 84 L HD21 . 16568 1 876 . 1 1 84 84 LEU HD22 H 1 0.893 0.05 . 2 . . . . 84 L HD21 . 16568 1 877 . 1 1 84 84 LEU HD23 H 1 0.893 0.05 . 2 . . . . 84 L HD21 . 16568 1 878 . 1 1 84 84 LEU HG H 1 1.891 0.05 . 1 . . . . 84 L HG . 16568 1 879 . 1 1 84 84 LEU C C 13 176.575 0.25 . 1 . . . . 84 L C . 16568 1 880 . 1 1 84 84 LEU CA C 13 52.755 0.25 . 1 . . . . 84 L CA . 16568 1 881 . 1 1 84 84 LEU CB C 13 44.443 0.25 . 1 . . . . 84 L CB . 16568 1 882 . 1 1 84 84 LEU CD1 C 13 26.100 0.25 . 2 . . . . 84 L CD1 . 16568 1 883 . 1 1 84 84 LEU CD2 C 13 24.080 0.25 . 2 . . . . 84 L CD2 . 16568 1 884 . 1 1 84 84 LEU CG C 13 27.400 0.25 . 1 . . . . 84 L CG . 16568 1 885 . 1 1 84 84 LEU N N 15 125.146 0.25 . 1 . . . . 84 L N . 16568 1 886 . 1 1 85 85 LYS H H 1 9.505 0.05 . 1 . . . . 85 K H . 16568 1 887 . 1 1 85 85 LYS HA H 1 4.793 0.05 . 1 . . . . 85 K HA . 16568 1 888 . 1 1 85 85 LYS HB2 H 1 1.794 0.05 . 2 . . . . 85 K HB2 . 16568 1 889 . 1 1 85 85 LYS HB3 H 1 1.655 0.05 . 2 . . . . 85 K HB3 . 16568 1 890 . 1 1 85 85 LYS HD2 H 1 1.648 0.05 . 2 . . . . 85 K HD2 . 16568 1 891 . 1 1 85 85 LYS HE2 H 1 2.924 0.05 . 2 . . . . 85 K HE2 . 16568 1 892 . 1 1 85 85 LYS HG2 H 1 1.228 0.05 . 2 . . . . 85 K HG2 . 16568 1 893 . 1 1 85 85 LYS C C 13 173.593 0.25 . 1 . . . . 85 K C . 16568 1 894 . 1 1 85 85 LYS CA C 13 54.002 0.25 . 1 . . . . 85 K CA . 16568 1 895 . 1 1 85 85 LYS CB C 13 36.173 0.25 . 1 . . . . 85 K CB . 16568 1 896 . 1 1 85 85 LYS CD C 13 29.900 0.25 . 1 . . . . 85 K CD . 16568 1 897 . 1 1 85 85 LYS CE C 13 41.989 0.25 . 1 . . . . 85 K CE . 16568 1 898 . 1 1 85 85 LYS CG C 13 23.620 0.25 . 1 . . . . 85 K CG . 16568 1 899 . 1 1 85 85 LYS N N 15 122.212 0.25 . 1 . . . . 85 K N . 16568 1 900 . 1 1 86 86 ALA H H 1 8.714 0.05 . 1 . . . . 86 A H . 16568 1 901 . 1 1 86 86 ALA HA H 1 4.489 0.05 . 1 . . . . 86 A HA . 16568 1 902 . 1 1 86 86 ALA HB1 H 1 1.379 0.05 . 1 . . . . 86 A HB1 . 16568 1 903 . 1 1 86 86 ALA HB2 H 1 1.379 0.05 . 1 . . . . 86 A HB1 . 16568 1 904 . 1 1 86 86 ALA HB3 H 1 1.379 0.05 . 1 . . . . 86 A HB1 . 16568 1 905 . 1 1 86 86 ALA C C 13 178.091 0.25 . 1 . . . . 86 A C . 16568 1 906 . 1 1 86 86 ALA CA C 13 52.548 0.25 . 1 . . . . 86 A CA . 16568 1 907 . 1 1 86 86 ALA CB C 13 18.787 0.25 . 1 . . . . 86 A CB . 16568 1 908 . 1 1 86 86 ALA N N 15 123.336 0.25 . 1 . . . . 86 A N . 16568 1 909 . 1 1 87 87 LYS H H 1 8.242 0.05 . 1 . . . . 87 K H . 16568 1 910 . 1 1 87 87 LYS HA H 1 3.963 0.05 . 1 . . . . 87 K HA . 16568 1 911 . 1 1 87 87 LYS HB2 H 1 1.670 0.05 . 2 . . . . 87 K HB2 . 16568 1 912 . 1 1 87 87 LYS HB3 H 1 1.441 0.05 . 2 . . . . 87 K HB3 . 16568 1 913 . 1 1 87 87 LYS HD2 H 1 1.674 0.05 . 2 . . . . 87 K HD2 . 16568 1 914 . 1 1 87 87 LYS HE2 H 1 2.912 0.05 . 2 . . . . 87 K HE2 . 16568 1 915 . 1 1 87 87 LYS HG2 H 1 1.306 0.05 . 2 . . . . 87 K HG2 . 16568 1 916 . 1 1 87 87 LYS HG3 H 1 1.256 0.05 . 2 . . . . 87 K HG3 . 16568 1 917 . 1 1 87 87 LYS C C 13 176.384 0.25 . 1 . . . . 87 K C . 16568 1 918 . 1 1 87 87 LYS CA C 13 57.672 0.25 . 1 . . . . 87 K CA . 16568 1 919 . 1 1 87 87 LYS CB C 13 33.298 0.25 . 1 . . . . 87 K CB . 16568 1 920 . 1 1 87 87 LYS CD C 13 29.481 0.25 . 1 . . . . 87 K CD . 16568 1 921 . 1 1 87 87 LYS CG C 13 25.228 0.25 . 1 . . . . 87 K CG . 16568 1 922 . 1 1 87 87 LYS N N 15 122.855 0.25 . 1 . . . . 87 K N . 16568 1 923 . 1 1 88 88 GLU H H 1 8.485 0.05 . 1 . . . . 88 E H . 16568 1 924 . 1 1 88 88 GLU HA H 1 4.305 0.05 . 1 . . . . 88 E HA . 16568 1 925 . 1 1 88 88 GLU HB2 H 1 2.184 0.05 . 2 . . . . 88 E HB2 . 16568 1 926 . 1 1 88 88 GLU C C 13 175.437 0.25 . 1 . . . . 88 E C . 16568 1 927 . 1 1 88 88 GLU CA C 13 55.863 0.25 . 1 . . . . 88 E CA . 16568 1 928 . 1 1 88 88 GLU CB C 13 30.831 0.25 . 1 . . . . 88 E CB . 16568 1 929 . 1 1 88 88 GLU N N 15 122.851 0.25 . 1 . . . . 88 E N . 16568 1 930 . 1 1 89 89 ASP H H 1 8.522 0.05 . 1 . . . . 89 D H . 16568 1 931 . 1 1 89 89 ASP HA H 1 4.840 0.05 . 1 . . . . 89 D HA . 16568 1 932 . 1 1 89 89 ASP HB2 H 1 2.760 0.05 . 2 . . . . 89 D HB2 . 16568 1 933 . 1 1 89 89 ASP HB3 H 1 2.550 0.05 . 2 . . . . 89 D HB3 . 16568 1 934 . 1 1 89 89 ASP CA C 13 52.036 0.25 . 1 . . . . 89 D CA . 16568 1 935 . 1 1 89 89 ASP CB C 13 41.551 0.25 . 1 . . . . 89 D CB . 16568 1 936 . 1 1 89 89 ASP N N 15 123.882 0.25 . 1 . . . . 89 D N . 16568 1 937 . 1 1 90 90 PRO HA H 1 4.387 0.05 . 1 . . . . 90 P HA . 16568 1 938 . 1 1 90 90 PRO HB2 H 1 2.280 0.05 . 2 . . . . 90 P HB2 . 16568 1 939 . 1 1 90 90 PRO HB3 H 1 1.940 0.05 . 2 . . . . 90 P HB3 . 16568 1 940 . 1 1 90 90 PRO HD2 H 1 3.850 0.05 . 2 . . . . 90 P HD2 . 16568 1 941 . 1 1 90 90 PRO HG2 H 1 2.000 0.05 . 2 . . . . 90 P HG2 . 16568 1 942 . 1 1 90 90 PRO C C 13 177.292 0.25 . 1 . . . . 90 P C . 16568 1 943 . 1 1 90 90 PRO CA C 13 63.694 0.25 . 1 . . . . 90 P CA . 16568 1 944 . 1 1 90 90 PRO CB C 13 32.270 0.25 . 1 . . . . 90 P CB . 16568 1 945 . 1 1 90 90 PRO CD C 13 50.900 0.25 . 1 . . . . 90 P CD . 16568 1 946 . 1 1 90 90 PRO CG C 13 27.010 0.25 . 1 . . . . 90 P CG . 16568 1 947 . 1 1 91 91 LEU H H 1 8.340 0.05 . 1 . . . . 91 L H . 16568 1 948 . 1 1 91 91 LEU HA H 1 4.230 0.05 . 1 . . . . 91 L HA . 16568 1 949 . 1 1 91 91 LEU HB2 H 1 1.670 0.05 . 2 . . . . 91 L HB2 . 16568 1 950 . 1 1 91 91 LEU HB3 H 1 1.460 0.05 . 2 . . . . 91 L HB3 . 16568 1 951 . 1 1 91 91 LEU HD11 H 1 0.889 0.05 . 2 . . . . 91 L HD11 . 16568 1 952 . 1 1 91 91 LEU HD12 H 1 0.889 0.05 . 2 . . . . 91 L HD11 . 16568 1 953 . 1 1 91 91 LEU HD13 H 1 0.889 0.05 . 2 . . . . 91 L HD11 . 16568 1 954 . 1 1 91 91 LEU HD21 H 1 0.815 0.05 . 2 . . . . 91 L HD21 . 16568 1 955 . 1 1 91 91 LEU HD22 H 1 0.815 0.05 . 2 . . . . 91 L HD21 . 16568 1 956 . 1 1 91 91 LEU HD23 H 1 0.815 0.05 . 2 . . . . 91 L HD21 . 16568 1 957 . 1 1 91 91 LEU HG H 1 1.570 0.05 . 1 . . . . 91 L HG . 16568 1 958 . 1 1 91 91 LEU C C 13 177.668 0.25 . 1 . . . . 91 L C . 16568 1 959 . 1 1 91 91 LEU CA C 13 55.381 0.25 . 1 . . . . 91 L CA . 16568 1 960 . 1 1 91 91 LEU CB C 13 41.733 0.25 . 1 . . . . 91 L CB . 16568 1 961 . 1 1 91 91 LEU CD1 C 13 25.050 0.25 . 2 . . . . 91 L CD1 . 16568 1 962 . 1 1 91 91 LEU CD2 C 13 23.130 0.25 . 2 . . . . 91 L CD2 . 16568 1 963 . 1 1 91 91 LEU CG C 13 27.090 0.25 . 1 . . . . 91 L CG . 16568 1 964 . 1 1 91 91 LEU N N 15 120.251 0.25 . 1 . . . . 91 L N . 16568 1 965 . 1 1 92 92 GLU H H 1 7.977 0.05 . 1 . . . . 92 E H . 16568 1 966 . 1 1 92 92 GLU C C 13 176.310 0.25 . 1 . . . . 92 E C . 16568 1 967 . 1 1 92 92 GLU CA C 13 56.745 0.25 . 1 . . . . 92 E CA . 16568 1 968 . 1 1 92 92 GLU CB C 13 30.187 0.25 . 1 . . . . 92 E CB . 16568 1 969 . 1 1 92 92 GLU N N 15 120.217 0.25 . 1 . . . . 92 E N . 16568 1 970 . 1 1 93 93 HIS H H 1 8.242 0.05 . 1 . . . . 93 H H . 16568 1 971 . 1 1 93 93 HIS HB2 H 1 3.134 0.05 . 2 . . . . 93 H HB2 . 16568 1 972 . 1 1 93 93 HIS C C 13 173.935 0.25 . 1 . . . . 93 H C . 16568 1 973 . 1 1 93 93 HIS CA C 13 55.918 0.25 . 1 . . . . 93 H CA . 16568 1 974 . 1 1 93 93 HIS CB C 13 29.960 0.25 . 1 . . . . 93 H CB . 16568 1 975 . 1 1 93 93 HIS N N 15 119.107 0.25 . 1 . . . . 93 H N . 16568 1 976 . 1 1 94 94 HIS H H 1 8.164 0.05 . 1 . . . . 94 H H . 16568 1 977 . 1 1 94 94 HIS CA C 13 57.235 0.25 . 1 . . . . 94 H CA . 16568 1 978 . 1 1 94 94 HIS CB C 13 30.225 0.25 . 1 . . . . 94 H CB . 16568 1 979 . 1 1 94 94 HIS N N 15 125.349 0.25 . 1 . . . . 94 H N . 16568 1 stop_ save_