data_17825 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17825 _Entry.Title ; Solution Structure of the J Domain of HSJ1a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-08-02 _Entry.Accession_date 2011-08-02 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Chenjie Zhou . . . 17825 2 Xuechao Gao . . . 17825 3 Chunyang Cao . . . 17825 4 Hongyu Hu . . . 17825 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17825 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID co-chaperon . 17825 HSJ1a . 17825 'J domain' . 17825 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17825 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 185 17825 '15N chemical shifts' 66 17825 '1H chemical shifts' 367 17825 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2012-04-06 2011-08-02 update BMRB 'update entry citation' 17825 1 . . 2012-01-09 2011-08-02 original author 'original release' 17825 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LGW 'BMRB Entry Tracking System' 17825 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17825 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22219199 _Citation.Full_citation . _Citation.Title 'The C-terminal helices of heat shock protein 70 are essential for J-domain binding and ATPase activation.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 287 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 6044 _Citation.Page_last 6052 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Xue-Chao Gao . . . 17825 1 2 Chen-Jie Zhou . . . 17825 1 3 Zi-Ren Zhou . . . 17825 1 4 Meng Wu . . . 17825 1 5 Chun-Yang Cao . . . 17825 1 6 Hong-Yu Hu . . . 17825 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17825 _Assembly.ID 1 _Assembly.Name HSJ1a _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 HSJ1a 1 $HSJ1a A . yes native no no . . . 17825 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HSJ1a _Entity.Sf_category entity _Entity.Sf_framecode HSJ1a _Entity.Entry_ID 17825 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MASYYEILDVPRSASADDIK KAYRRKALQWHPDKNPDNKE FAEKKFKEVAEAYEVLSDKH KREIYDRYGREPLTGTGTGP SRAEAGSGGPGLEHHHHHH ; _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 99 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8556.679 _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 2LGW . "Solution Structure Of The J Domain Of Hsj1a" . . . . . 100.00 99 98.99 98.99 1.05e-63 . . . . 17825 1 2 no DBJ BAE87866 . "unnamed protein product [Macaca fascicularis]" . . . . . 92.93 184 97.83 97.83 2.05e-56 . . . . 17825 1 3 no DBJ BAE88406 . "unnamed protein product [Macaca fascicularis]" . . . . . 92.93 277 97.83 97.83 1.48e-56 . . . . 17825 1 4 no DBJ BAF82315 . "unnamed protein product [Homo sapiens]" . . . . . 92.93 324 97.83 97.83 7.41e-56 . . . . 17825 1 5 no DBJ BAF85450 . "unnamed protein product [Homo sapiens]" . . . . . 92.93 277 97.83 97.83 1.38e-56 . . . . 17825 1 6 no DBJ BAG35597 . "unnamed protein product [Homo sapiens]" . . . . . 92.93 324 97.83 97.83 6.24e-56 . . . . 17825 1 7 no EMBL CAA44968 . "HSJ1b protein [Homo sapiens]" . . . . . 92.93 324 97.83 97.83 6.24e-56 . . . . 17825 1 8 no EMBL CAA44969 . "HSJ1a protien [Homo sapiens]" . . . . . 92.93 277 97.83 97.83 1.38e-56 . . . . 17825 1 9 no GB AAA09034 . "HSJ1a [Homo sapiens]" . . . . . 92.93 277 97.83 97.83 1.54e-56 . . . . 17825 1 10 no GB AAA09035 . "HSJ1b [Homo sapiens]" . . . . . 92.93 351 97.83 97.83 2.82e-55 . . . . 17825 1 11 no GB AAH11609 . "DNAJB2 protein [Homo sapiens]" . . . . . 92.93 324 97.83 97.83 6.24e-56 . . . . 17825 1 12 no GB AAH47056 . "DnaJ (Hsp40) homolog, subfamily B, member 2 [Homo sapiens]" . . . . . 92.93 277 97.83 97.83 1.38e-56 . . . . 17825 1 13 no GB AAP35751 . "DnaJ (Hsp40) homolog, subfamily B, member 2 [Homo sapiens]" . . . . . 92.93 324 97.83 97.83 6.24e-56 . . . . 17825 1 14 no REF NP_001034639 . "dnaJ homolog subfamily B member 2 isoform a [Homo sapiens]" . . . . . 92.93 277 97.83 97.83 1.38e-56 . . . . 17825 1 15 no REF NP_001162567 . "dnaJ homolog subfamily B member 2 [Papio anubis]" . . . . . 92.93 277 97.83 97.83 1.38e-56 . . . . 17825 1 16 no REF NP_001253510 . "dnaJ homolog subfamily B member 2 [Macaca mulatta]" . . . . . 92.93 277 97.83 97.83 1.38e-56 . . . . 17825 1 17 no REF NP_001267342 . "dnaJ homolog subfamily B member 2 [Pan troglodytes]" . . . . . 92.93 277 97.83 97.83 1.59e-56 . . . . 17825 1 18 no REF NP_001271020 . "uncharacterized protein LOC101925254 [Macaca fascicularis]" . . . . . 92.93 277 97.83 97.83 1.48e-56 . . . . 17825 1 19 no SP P25686 . "RecName: Full=DnaJ homolog subfamily B member 2; AltName: Full=DnaJ protein homolog 1; AltName: Full=Heat shock 40 kDa protein " . . . . . 92.93 324 97.83 97.83 6.24e-56 . . . . 17825 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 . 17825 1 2 . ALA . 17825 1 3 . SER . 17825 1 4 . TYR . 17825 1 5 . TYR . 17825 1 6 . GLU . 17825 1 7 . ILE . 17825 1 8 . LEU . 17825 1 9 . ASP . 17825 1 10 . VAL . 17825 1 11 . PRO . 17825 1 12 . ARG . 17825 1 13 . SER . 17825 1 14 . ALA . 17825 1 15 . SER . 17825 1 16 . ALA . 17825 1 17 . ASP . 17825 1 18 . ASP . 17825 1 19 . ILE . 17825 1 20 . LYS . 17825 1 21 . LYS . 17825 1 22 . ALA . 17825 1 23 . TYR . 17825 1 24 . ARG . 17825 1 25 . ARG . 17825 1 26 . LYS . 17825 1 27 . ALA . 17825 1 28 . LEU . 17825 1 29 . GLN . 17825 1 30 . TRP . 17825 1 31 . HIS . 17825 1 32 . PRO . 17825 1 33 . ASP . 17825 1 34 . LYS . 17825 1 35 . ASN . 17825 1 36 . PRO . 17825 1 37 . ASP . 17825 1 38 . ASN . 17825 1 39 . LYS . 17825 1 40 . GLU . 17825 1 41 . PHE . 17825 1 42 . ALA . 17825 1 43 . GLU . 17825 1 44 . LYS . 17825 1 45 . LYS . 17825 1 46 . PHE . 17825 1 47 . LYS . 17825 1 48 . GLU . 17825 1 49 . VAL . 17825 1 50 . ALA . 17825 1 51 . GLU . 17825 1 52 . ALA . 17825 1 53 . TYR . 17825 1 54 . GLU . 17825 1 55 . VAL . 17825 1 56 . LEU . 17825 1 57 . SER . 17825 1 58 . ASP . 17825 1 59 . LYS . 17825 1 60 . HIS . 17825 1 61 . LYS . 17825 1 62 . ARG . 17825 1 63 . GLU . 17825 1 64 . ILE . 17825 1 65 . TYR . 17825 1 66 . ASP . 17825 1 67 . ARG . 17825 1 68 . TYR . 17825 1 69 . GLY . 17825 1 70 . ARG . 17825 1 71 . GLU . 17825 1 72 . PRO . 17825 1 73 . LEU . 17825 1 74 . THR . 17825 1 75 . GLY . 17825 1 76 . THR . 17825 1 77 . GLY . 17825 1 78 . THR . 17825 1 79 . GLY . 17825 1 80 . PRO . 17825 1 81 . SER . 17825 1 82 . ARG . 17825 1 83 . ALA . 17825 1 84 . GLU . 17825 1 85 . ALA . 17825 1 86 . GLY . 17825 1 87 . SER . 17825 1 88 . GLY . 17825 1 89 . GLY . 17825 1 90 . PRO . 17825 1 91 . GLY . 17825 1 92 . LEU . 17825 1 93 . GLU . 17825 1 94 . HIS . 17825 1 95 . HIS . 17825 1 96 . HIS . 17825 1 97 . HIS . 17825 1 98 . HIS . 17825 1 99 . HIS . 17825 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 17825 1 . ALA 2 2 17825 1 . SER 3 3 17825 1 . TYR 4 4 17825 1 . TYR 5 5 17825 1 . GLU 6 6 17825 1 . ILE 7 7 17825 1 . LEU 8 8 17825 1 . ASP 9 9 17825 1 . VAL 10 10 17825 1 . PRO 11 11 17825 1 . ARG 12 12 17825 1 . SER 13 13 17825 1 . ALA 14 14 17825 1 . SER 15 15 17825 1 . ALA 16 16 17825 1 . ASP 17 17 17825 1 . ASP 18 18 17825 1 . ILE 19 19 17825 1 . LYS 20 20 17825 1 . LYS 21 21 17825 1 . ALA 22 22 17825 1 . TYR 23 23 17825 1 . ARG 24 24 17825 1 . ARG 25 25 17825 1 . LYS 26 26 17825 1 . ALA 27 27 17825 1 . LEU 28 28 17825 1 . GLN 29 29 17825 1 . TRP 30 30 17825 1 . HIS 31 31 17825 1 . PRO 32 32 17825 1 . ASP 33 33 17825 1 . LYS 34 34 17825 1 . ASN 35 35 17825 1 . PRO 36 36 17825 1 . ASP 37 37 17825 1 . ASN 38 38 17825 1 . LYS 39 39 17825 1 . GLU 40 40 17825 1 . PHE 41 41 17825 1 . ALA 42 42 17825 1 . GLU 43 43 17825 1 . LYS 44 44 17825 1 . LYS 45 45 17825 1 . PHE 46 46 17825 1 . LYS 47 47 17825 1 . GLU 48 48 17825 1 . VAL 49 49 17825 1 . ALA 50 50 17825 1 . GLU 51 51 17825 1 . ALA 52 52 17825 1 . TYR 53 53 17825 1 . GLU 54 54 17825 1 . VAL 55 55 17825 1 . LEU 56 56 17825 1 . SER 57 57 17825 1 . ASP 58 58 17825 1 . LYS 59 59 17825 1 . HIS 60 60 17825 1 . LYS 61 61 17825 1 . ARG 62 62 17825 1 . GLU 63 63 17825 1 . ILE 64 64 17825 1 . TYR 65 65 17825 1 . ASP 66 66 17825 1 . ARG 67 67 17825 1 . TYR 68 68 17825 1 . GLY 69 69 17825 1 . ARG 70 70 17825 1 . GLU 71 71 17825 1 . PRO 72 72 17825 1 . LEU 73 73 17825 1 . THR 74 74 17825 1 . GLY 75 75 17825 1 . THR 76 76 17825 1 . GLY 77 77 17825 1 . THR 78 78 17825 1 . GLY 79 79 17825 1 . PRO 80 80 17825 1 . SER 81 81 17825 1 . ARG 82 82 17825 1 . ALA 83 83 17825 1 . GLU 84 84 17825 1 . ALA 85 85 17825 1 . GLY 86 86 17825 1 . SER 87 87 17825 1 . GLY 88 88 17825 1 . GLY 89 89 17825 1 . PRO 90 90 17825 1 . GLY 91 91 17825 1 . LEU 92 92 17825 1 . GLU 93 93 17825 1 . HIS 94 94 17825 1 . HIS 95 95 17825 1 . HIS 96 96 17825 1 . HIS 97 97 17825 1 . HIS 98 98 17825 1 . HIS 99 99 17825 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 17825 _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 $HSJ1a . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17825 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 17825 _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 $HSJ1a . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-22b . . . . . . 17825 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17825 _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 HSJ1a '[U-100% 15N]' . . 1 $HSJ1a . . 1 . . mM . . . . 17825 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17825 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17825 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17825 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17825 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17825 _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 HSJ1a '[U-100% 13C; U-100% 15N]' . . 1 $HSJ1a . . 1 . . mM . . . . 17825 2 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17825 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17825 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17825 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17825 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17825 _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 pH 6.5 . pH 17825 1 pressure 1 . atm 17825 1 temperature 298 . K 17825 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17825 _Software.ID 1 _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' . . 17825 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17825 1 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 17825 _Software.ID 2 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 17825 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17825 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17825 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17825 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 17825 3 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 17825 _Software.ID 4 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 17825 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17825 4 'structure solution' 17825 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17825 _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 17825 _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 . . . 17825 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 17825 _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 . . . . . . . . . . . . . . . . 17825 1 2 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17825 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17825 1 4 '3D C(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17825 1 5 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17825 1 6 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17825 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17825 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17825 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17825 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 17825 _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 na indirect 0.251449530 . . . . . . . . . 17825 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 17825 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . . . . . 17825 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 17825 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17825 1 2 '3D HNCACB' . . . 17825 1 3 '3D CBCA(CO)NH' . . . 17825 1 4 '3D C(CO)NH' . . . 17825 1 5 '3D HNCO' . . . 17825 1 6 '3D HNHA' . . . 17825 1 7 '3D HCCH-TOCSY' . . . 17825 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA HB1 H 1 1.389 0.007 . 1 . . . A 2 ALA HB1 . 17825 1 2 . 1 1 2 2 ALA HB2 H 1 1.389 0.007 . 1 . . . A 2 ALA HB2 . 17825 1 3 . 1 1 2 2 ALA HB3 H 1 1.389 0.007 . 1 . . . A 2 ALA HB3 . 17825 1 4 . 1 1 3 3 SER H H 1 8.840 0.006 . 1 . . . A 3 SER H . 17825 1 5 . 1 1 3 3 SER HA H 1 4.428 0.000 . 1 . . . A 3 SER HA . 17825 1 6 . 1 1 3 3 SER HB2 H 1 4.115 0.000 . 2 . . . A 3 SER HB2 . 17825 1 7 . 1 1 3 3 SER CA C 13 56.636 0.000 . 1 . . . A 3 SER CA . 17825 1 8 . 1 1 3 3 SER CB C 13 64.556 0.000 . 1 . . . A 3 SER CB . 17825 1 9 . 1 1 3 3 SER N N 15 115.996 0.043 . 1 . . . A 3 SER N . 17825 1 10 . 1 1 4 4 TYR H H 1 8.255 0.005 . 1 . . . A 4 TYR H . 17825 1 11 . 1 1 4 4 TYR HA H 1 4.470 0.015 . 1 . . . A 4 TYR HA . 17825 1 12 . 1 1 4 4 TYR HB2 H 1 2.732 0.013 . 2 . . . A 4 TYR HB2 . 17825 1 13 . 1 1 4 4 TYR HB3 H 1 2.055 0.011 . 2 . . . A 4 TYR HB3 . 17825 1 14 . 1 1 4 4 TYR CA C 13 57.964 0.029 . 1 . . . A 4 TYR CA . 17825 1 15 . 1 1 4 4 TYR CB C 13 37.204 0.148 . 1 . . . A 4 TYR CB . 17825 1 16 . 1 1 4 4 TYR N N 15 119.562 0.061 . 1 . . . A 4 TYR N . 17825 1 17 . 1 1 5 5 TYR H H 1 7.137 0.005 . 1 . . . A 5 TYR H . 17825 1 18 . 1 1 5 5 TYR HA H 1 3.942 0.008 . 1 . . . A 5 TYR HA . 17825 1 19 . 1 1 5 5 TYR HB2 H 1 2.590 0.015 . 2 . . . A 5 TYR HB2 . 17825 1 20 . 1 1 5 5 TYR CA C 13 61.713 0.018 . 1 . . . A 5 TYR CA . 17825 1 21 . 1 1 5 5 TYR CB C 13 36.983 0.132 . 1 . . . A 5 TYR CB . 17825 1 22 . 1 1 5 5 TYR N N 15 114.704 0.055 . 1 . . . A 5 TYR N . 17825 1 23 . 1 1 6 6 GLU H H 1 7.622 0.007 . 1 . . . A 6 GLU H . 17825 1 24 . 1 1 6 6 GLU HA H 1 4.260 0.016 . 1 . . . A 6 GLU HA . 17825 1 25 . 1 1 6 6 GLU HB2 H 1 2.126 0.008 . 2 . . . A 6 GLU HB2 . 17825 1 26 . 1 1 6 6 GLU HG2 H 1 2.392 0.008 . 2 . . . A 6 GLU HG2 . 17825 1 27 . 1 1 6 6 GLU CA C 13 58.479 0.044 . 1 . . . A 6 GLU CA . 17825 1 28 . 1 1 6 6 GLU CB C 13 29.656 0.100 . 1 . . . A 6 GLU CB . 17825 1 29 . 1 1 6 6 GLU CG C 13 37.305 0.000 . 1 . . . A 6 GLU CG . 17825 1 30 . 1 1 6 6 GLU N N 15 119.884 0.050 . 1 . . . A 6 GLU N . 17825 1 31 . 1 1 7 7 ILE H H 1 8.174 0.005 . 1 . . . A 7 ILE H . 17825 1 32 . 1 1 7 7 ILE HA H 1 3.740 0.012 . 1 . . . A 7 ILE HA . 17825 1 33 . 1 1 7 7 ILE HB H 1 1.934 0.012 . 1 . . . A 7 ILE HB . 17825 1 34 . 1 1 7 7 ILE HG12 H 1 1.647 0.009 . 2 . . . A 7 ILE HG12 . 17825 1 35 . 1 1 7 7 ILE HG13 H 1 1.202 0.011 . 2 . . . A 7 ILE HG13 . 17825 1 36 . 1 1 7 7 ILE HG21 H 1 0.849 0.012 . 1 . . . A 7 ILE HG21 . 17825 1 37 . 1 1 7 7 ILE HG22 H 1 0.849 0.012 . 1 . . . A 7 ILE HG22 . 17825 1 38 . 1 1 7 7 ILE HG23 H 1 0.849 0.012 . 1 . . . A 7 ILE HG23 . 17825 1 39 . 1 1 7 7 ILE HD11 H 1 0.805 0.009 . 1 . . . A 7 ILE HD11 . 17825 1 40 . 1 1 7 7 ILE HD12 H 1 0.805 0.009 . 1 . . . A 7 ILE HD12 . 17825 1 41 . 1 1 7 7 ILE HD13 H 1 0.805 0.009 . 1 . . . A 7 ILE HD13 . 17825 1 42 . 1 1 7 7 ILE CA C 13 63.886 0.003 . 1 . . . A 7 ILE CA . 17825 1 43 . 1 1 7 7 ILE CB C 13 38.026 0.191 . 1 . . . A 7 ILE CB . 17825 1 44 . 1 1 7 7 ILE CG1 C 13 29.309 0.128 . 1 . . . A 7 ILE CG1 . 17825 1 45 . 1 1 7 7 ILE CG2 C 13 18.595 0.091 . 1 . . . A 7 ILE CG2 . 17825 1 46 . 1 1 7 7 ILE CD1 C 13 13.889 0.191 . 1 . . . A 7 ILE CD1 . 17825 1 47 . 1 1 7 7 ILE N N 15 120.890 0.028 . 1 . . . A 7 ILE N . 17825 1 48 . 1 1 8 8 LEU H H 1 7.039 0.005 . 1 . . . A 8 LEU H . 17825 1 49 . 1 1 8 8 LEU HA H 1 4.276 0.008 . 1 . . . A 8 LEU HA . 17825 1 50 . 1 1 8 8 LEU HB2 H 1 1.743 0.009 . 2 . . . A 8 LEU HB2 . 17825 1 51 . 1 1 8 8 LEU HG H 1 1.634 0.000 . 1 . . . A 8 LEU HG . 17825 1 52 . 1 1 8 8 LEU HD11 H 1 0.967 0.003 . 2 . . . A 8 LEU HD11 . 17825 1 53 . 1 1 8 8 LEU HD12 H 1 0.967 0.003 . 2 . . . A 8 LEU HD12 . 17825 1 54 . 1 1 8 8 LEU HD13 H 1 0.967 0.003 . 2 . . . A 8 LEU HD13 . 17825 1 55 . 1 1 8 8 LEU HD21 H 1 0.875 0.006 . 2 . . . A 8 LEU HD21 . 17825 1 56 . 1 1 8 8 LEU HD22 H 1 0.875 0.006 . 2 . . . A 8 LEU HD22 . 17825 1 57 . 1 1 8 8 LEU HD23 H 1 0.875 0.006 . 2 . . . A 8 LEU HD23 . 17825 1 58 . 1 1 8 8 LEU CA C 13 54.662 0.000 . 1 . . . A 8 LEU CA . 17825 1 59 . 1 1 8 8 LEU CB C 13 41.866 0.000 . 1 . . . A 8 LEU CB . 17825 1 60 . 1 1 8 8 LEU N N 15 115.091 0.031 . 1 . . . A 8 LEU N . 17825 1 61 . 1 1 9 9 ASP H H 1 7.997 0.008 . 1 . . . A 9 ASP H . 17825 1 62 . 1 1 9 9 ASP HA H 1 4.308 0.011 . 1 . . . A 9 ASP HA . 17825 1 63 . 1 1 9 9 ASP HB2 H 1 3.304 0.013 . 2 . . . A 9 ASP HB2 . 17825 1 64 . 1 1 9 9 ASP HB3 H 1 2.410 0.013 . 2 . . . A 9 ASP HB3 . 17825 1 65 . 1 1 9 9 ASP CA C 13 54.315 0.111 . 1 . . . A 9 ASP CA . 17825 1 66 . 1 1 9 9 ASP CB C 13 39.506 0.144 . 1 . . . A 9 ASP CB . 17825 1 67 . 1 1 9 9 ASP N N 15 119.283 0.035 . 1 . . . A 9 ASP N . 17825 1 68 . 1 1 10 10 VAL H H 1 8.115 0.005 . 1 . . . A 10 VAL H . 17825 1 69 . 1 1 10 10 VAL HA H 1 4.956 0.010 . 1 . . . A 10 VAL HA . 17825 1 70 . 1 1 10 10 VAL HB H 1 2.166 0.009 . 1 . . . A 10 VAL HB . 17825 1 71 . 1 1 10 10 VAL HG11 H 1 0.972 0.008 . 2 . . . A 10 VAL HG11 . 17825 1 72 . 1 1 10 10 VAL HG12 H 1 0.972 0.008 . 2 . . . A 10 VAL HG12 . 17825 1 73 . 1 1 10 10 VAL HG13 H 1 0.972 0.008 . 2 . . . A 10 VAL HG13 . 17825 1 74 . 1 1 10 10 VAL HG21 H 1 0.898 0.014 . 2 . . . A 10 VAL HG21 . 17825 1 75 . 1 1 10 10 VAL HG22 H 1 0.898 0.014 . 2 . . . A 10 VAL HG22 . 17825 1 76 . 1 1 10 10 VAL HG23 H 1 0.898 0.014 . 2 . . . A 10 VAL HG23 . 17825 1 77 . 1 1 10 10 VAL CA C 13 56.786 0.072 . 1 . . . A 10 VAL CA . 17825 1 78 . 1 1 10 10 VAL CB C 13 33.666 0.128 . 1 . . . A 10 VAL CB . 17825 1 79 . 1 1 10 10 VAL CG1 C 13 19.734 0.019 . 2 . . . A 10 VAL CG1 . 17825 1 80 . 1 1 10 10 VAL CG2 C 13 23.035 0.088 . 2 . . . A 10 VAL CG2 . 17825 1 81 . 1 1 10 10 VAL N N 15 111.344 0.025 . 1 . . . A 10 VAL N . 17825 1 82 . 1 1 11 11 PRO HA H 1 3.718 0.001 . 1 . . . A 11 PRO HA . 17825 1 83 . 1 1 11 11 PRO HB2 H 1 2.719 0.005 . 2 . . . A 11 PRO HB2 . 17825 1 84 . 1 1 11 11 PRO HB3 H 1 2.304 0.000 . 2 . . . A 11 PRO HB3 . 17825 1 85 . 1 1 11 11 PRO HG2 H 1 0.997 0.007 . 2 . . . A 11 PRO HG2 . 17825 1 86 . 1 1 12 12 ARG H H 1 8.291 0.005 . 1 . . . A 12 ARG H . 17825 1 87 . 1 1 12 12 ARG HA H 1 4.528 0.001 . 1 . . . A 12 ARG HA . 17825 1 88 . 1 1 12 12 ARG HB2 H 1 1.870 0.003 . 2 . . . A 12 ARG HB2 . 17825 1 89 . 1 1 12 12 ARG HG2 H 1 1.373 0.001 . 2 . . . A 12 ARG HG2 . 17825 1 90 . 1 1 12 12 ARG HD2 H 1 2.972 0.000 . 2 . . . A 12 ARG HD2 . 17825 1 91 . 1 1 12 12 ARG CA C 13 57.646 0.000 . 1 . . . A 12 ARG CA . 17825 1 92 . 1 1 12 12 ARG CB C 13 29.246 0.115 . 1 . . . A 12 ARG CB . 17825 1 93 . 1 1 12 12 ARG N N 15 118.354 0.018 . 1 . . . A 12 ARG N . 17825 1 94 . 1 1 13 13 SER H H 1 7.181 0.005 . 1 . . . A 13 SER H . 17825 1 95 . 1 1 13 13 SER HA H 1 4.479 0.000 . 1 . . . A 13 SER HA . 17825 1 96 . 1 1 13 13 SER HB2 H 1 3.667 0.008 . 2 . . . A 13 SER HB2 . 17825 1 97 . 1 1 13 13 SER CA C 13 56.468 0.000 . 1 . . . A 13 SER CA . 17825 1 98 . 1 1 13 13 SER CB C 13 62.713 0.018 . 1 . . . A 13 SER CB . 17825 1 99 . 1 1 13 13 SER N N 15 125.392 0.032 . 1 . . . A 13 SER N . 17825 1 100 . 1 1 14 14 ALA H H 1 7.631 0.006 . 1 . . . A 14 ALA H . 17825 1 101 . 1 1 14 14 ALA HA H 1 4.326 0.007 . 1 . . . A 14 ALA HA . 17825 1 102 . 1 1 14 14 ALA HB1 H 1 1.669 0.012 . 1 . . . A 14 ALA HB1 . 17825 1 103 . 1 1 14 14 ALA HB2 H 1 1.669 0.012 . 1 . . . A 14 ALA HB2 . 17825 1 104 . 1 1 14 14 ALA HB3 H 1 1.669 0.012 . 1 . . . A 14 ALA HB3 . 17825 1 105 . 1 1 14 14 ALA CA C 13 52.570 0.161 . 1 . . . A 14 ALA CA . 17825 1 106 . 1 1 14 14 ALA CB C 13 20.312 0.329 . 1 . . . A 14 ALA CB . 17825 1 107 . 1 1 14 14 ALA N N 15 124.202 0.032 . 1 . . . A 14 ALA N . 17825 1 108 . 1 1 15 15 SER H H 1 9.295 0.006 . 1 . . . A 15 SER H . 17825 1 109 . 1 1 15 15 SER HA H 1 4.675 0.007 . 1 . . . A 15 SER HA . 17825 1 110 . 1 1 15 15 SER HB2 H 1 4.176 0.003 . 2 . . . A 15 SER HB2 . 17825 1 111 . 1 1 15 15 SER CA C 13 56.381 0.053 . 1 . . . A 15 SER CA . 17825 1 112 . 1 1 15 15 SER CB C 13 65.323 0.121 . 1 . . . A 15 SER CB . 17825 1 113 . 1 1 15 15 SER N N 15 118.770 0.030 . 1 . . . A 15 SER N . 17825 1 114 . 1 1 16 16 ALA H H 1 9.025 0.006 . 1 . . . A 16 ALA H . 17825 1 115 . 1 1 16 16 ALA HA H 1 4.144 0.010 . 1 . . . A 16 ALA HA . 17825 1 116 . 1 1 16 16 ALA HB1 H 1 1.542 0.009 . 1 . . . A 16 ALA HB1 . 17825 1 117 . 1 1 16 16 ALA HB2 H 1 1.542 0.009 . 1 . . . A 16 ALA HB2 . 17825 1 118 . 1 1 16 16 ALA HB3 H 1 1.542 0.009 . 1 . . . A 16 ALA HB3 . 17825 1 119 . 1 1 16 16 ALA CA C 13 55.293 0.129 . 1 . . . A 16 ALA CA . 17825 1 120 . 1 1 16 16 ALA CB C 13 18.305 0.276 . 1 . . . A 16 ALA CB . 17825 1 121 . 1 1 16 16 ALA N N 15 122.893 0.052 . 1 . . . A 16 ALA N . 17825 1 122 . 1 1 17 17 ASP H H 1 8.403 0.005 . 1 . . . A 17 ASP H . 17825 1 123 . 1 1 17 17 ASP HA H 1 4.505 0.015 . 1 . . . A 17 ASP HA . 17825 1 124 . 1 1 17 17 ASP HB2 H 1 2.638 0.008 . 2 . . . A 17 ASP HB2 . 17825 1 125 . 1 1 17 17 ASP CA C 13 57.169 0.070 . 1 . . . A 17 ASP CA . 17825 1 126 . 1 1 17 17 ASP CB C 13 40.722 0.031 . 1 . . . A 17 ASP CB . 17825 1 127 . 1 1 17 17 ASP N N 15 118.305 0.037 . 1 . . . A 17 ASP N . 17825 1 128 . 1 1 18 18 ASP H H 1 8.062 0.005 . 1 . . . A 18 ASP H . 17825 1 129 . 1 1 18 18 ASP HA H 1 4.409 0.016 . 1 . . . A 18 ASP HA . 17825 1 130 . 1 1 18 18 ASP HB2 H 1 3.250 0.007 . 2 . . . A 18 ASP HB2 . 17825 1 131 . 1 1 18 18 ASP HB3 H 1 2.660 0.003 . 2 . . . A 18 ASP HB3 . 17825 1 132 . 1 1 18 18 ASP CA C 13 57.080 0.000 . 1 . . . A 18 ASP CA . 17825 1 133 . 1 1 18 18 ASP CB C 13 40.199 0.003 . 1 . . . A 18 ASP CB . 17825 1 134 . 1 1 18 18 ASP N N 15 121.474 0.056 . 1 . . . A 18 ASP N . 17825 1 135 . 1 1 19 19 ILE H H 1 8.181 0.009 . 1 . . . A 19 ILE H . 17825 1 136 . 1 1 19 19 ILE HA H 1 3.653 0.014 . 1 . . . A 19 ILE HA . 17825 1 137 . 1 1 19 19 ILE HB H 1 2.061 0.012 . 1 . . . A 19 ILE HB . 17825 1 138 . 1 1 19 19 ILE HG12 H 1 1.720 0.015 . 2 . . . A 19 ILE HG12 . 17825 1 139 . 1 1 19 19 ILE HG13 H 1 1.033 0.014 . 2 . . . A 19 ILE HG13 . 17825 1 140 . 1 1 19 19 ILE HG21 H 1 0.816 0.013 . 1 . . . A 19 ILE HG21 . 17825 1 141 . 1 1 19 19 ILE HG22 H 1 0.816 0.013 . 1 . . . A 19 ILE HG22 . 17825 1 142 . 1 1 19 19 ILE HG23 H 1 0.816 0.013 . 1 . . . A 19 ILE HG23 . 17825 1 143 . 1 1 19 19 ILE HD11 H 1 0.794 0.016 . 1 . . . A 19 ILE HD11 . 17825 1 144 . 1 1 19 19 ILE HD12 H 1 0.794 0.016 . 1 . . . A 19 ILE HD12 . 17825 1 145 . 1 1 19 19 ILE HD13 H 1 0.794 0.016 . 1 . . . A 19 ILE HD13 . 17825 1 146 . 1 1 19 19 ILE CA C 13 65.189 0.053 . 1 . . . A 19 ILE CA . 17825 1 147 . 1 1 19 19 ILE CB C 13 37.809 0.094 . 1 . . . A 19 ILE CB . 17825 1 148 . 1 1 19 19 ILE CG1 C 13 31.227 0.082 . 1 . . . A 19 ILE CG1 . 17825 1 149 . 1 1 19 19 ILE CG2 C 13 17.771 0.052 . 1 . . . A 19 ILE CG2 . 17825 1 150 . 1 1 19 19 ILE CD1 C 13 13.877 0.204 . 1 . . . A 19 ILE CD1 . 17825 1 151 . 1 1 19 19 ILE N N 15 122.227 0.038 . 1 . . . A 19 ILE N . 17825 1 152 . 1 1 20 20 LYS H H 1 8.035 0.006 . 1 . . . A 20 LYS H . 17825 1 153 . 1 1 20 20 LYS HA H 1 4.201 0.008 . 1 . . . A 20 LYS HA . 17825 1 154 . 1 1 20 20 LYS HB2 H 1 2.146 0.008 . 2 . . . A 20 LYS HB2 . 17825 1 155 . 1 1 20 20 LYS HG2 H 1 1.370 0.002 . 2 . . . A 20 LYS HG2 . 17825 1 156 . 1 1 20 20 LYS HD2 H 1 1.652 0.002 . 2 . . . A 20 LYS HD2 . 17825 1 157 . 1 1 20 20 LYS HE2 H 1 3.043 0.003 . 2 . . . A 20 LYS HE2 . 17825 1 158 . 1 1 20 20 LYS CA C 13 60.395 0.008 . 1 . . . A 20 LYS CA . 17825 1 159 . 1 1 20 20 LYS CB C 13 32.439 0.130 . 1 . . . A 20 LYS CB . 17825 1 160 . 1 1 20 20 LYS CG C 13 25.262 0.000 . 1 . . . A 20 LYS CG . 17825 1 161 . 1 1 20 20 LYS CD C 13 29.967 0.000 . 1 . . . A 20 LYS CD . 17825 1 162 . 1 1 20 20 LYS CE C 13 41.950 0.000 . 1 . . . A 20 LYS CE . 17825 1 163 . 1 1 20 20 LYS N N 15 120.936 0.031 . 1 . . . A 20 LYS N . 17825 1 164 . 1 1 21 21 LYS H H 1 8.204 0.005 . 1 . . . A 21 LYS H . 17825 1 165 . 1 1 21 21 LYS HA H 1 3.967 0.010 . 1 . . . A 21 LYS HA . 17825 1 166 . 1 1 21 21 LYS HB2 H 1 1.925 0.008 . 2 . . . A 21 LYS HB2 . 17825 1 167 . 1 1 21 21 LYS HG2 H 1 1.462 0.004 . 2 . . . A 21 LYS HG2 . 17825 1 168 . 1 1 21 21 LYS HD2 H 1 1.713 0.007 . 2 . . . A 21 LYS HD2 . 17825 1 169 . 1 1 21 21 LYS HE2 H 1 3.009 0.011 . 2 . . . A 21 LYS HE2 . 17825 1 170 . 1 1 21 21 LYS CA C 13 59.706 0.014 . 1 . . . A 21 LYS CA . 17825 1 171 . 1 1 21 21 LYS CB C 13 32.578 0.185 . 1 . . . A 21 LYS CB . 17825 1 172 . 1 1 21 21 LYS CG C 13 25.577 0.000 . 1 . . . A 21 LYS CG . 17825 1 173 . 1 1 21 21 LYS CD C 13 29.565 0.105 . 1 . . . A 21 LYS CD . 17825 1 174 . 1 1 21 21 LYS CE C 13 42.452 0.000 . 1 . . . A 21 LYS CE . 17825 1 175 . 1 1 21 21 LYS N N 15 118.610 0.031 . 1 . . . A 21 LYS N . 17825 1 176 . 1 1 22 22 ALA H H 1 8.091 0.006 . 1 . . . A 22 ALA H . 17825 1 177 . 1 1 22 22 ALA HA H 1 4.175 0.016 . 1 . . . A 22 ALA HA . 17825 1 178 . 1 1 22 22 ALA HB1 H 1 1.695 0.009 . 1 . . . A 22 ALA HB1 . 17825 1 179 . 1 1 22 22 ALA HB2 H 1 1.695 0.009 . 1 . . . A 22 ALA HB2 . 17825 1 180 . 1 1 22 22 ALA HB3 H 1 1.695 0.009 . 1 . . . A 22 ALA HB3 . 17825 1 181 . 1 1 22 22 ALA CA C 13 54.795 0.072 . 1 . . . A 22 ALA CA . 17825 1 182 . 1 1 22 22 ALA CB C 13 19.802 0.274 . 1 . . . A 22 ALA CB . 17825 1 183 . 1 1 22 22 ALA N N 15 122.873 0.035 . 1 . . . A 22 ALA N . 17825 1 184 . 1 1 23 23 TYR H H 1 8.527 0.005 . 1 . . . A 23 TYR H . 17825 1 185 . 1 1 23 23 TYR HA H 1 3.949 0.011 . 1 . . . A 23 TYR HA . 17825 1 186 . 1 1 23 23 TYR HB2 H 1 2.714 0.009 . 2 . . . A 23 TYR HB2 . 17825 1 187 . 1 1 23 23 TYR HD2 H 1 6.502 0.000 . 3 . . . A 23 TYR HD2 . 17825 1 188 . 1 1 23 23 TYR HE2 H 1 6.263 0.000 . 3 . . . A 23 TYR HE2 . 17825 1 189 . 1 1 23 23 TYR CA C 13 60.450 0.053 . 1 . . . A 23 TYR CA . 17825 1 190 . 1 1 23 23 TYR CB C 13 38.541 0.163 . 1 . . . A 23 TYR CB . 17825 1 191 . 1 1 23 23 TYR N N 15 118.422 0.031 . 1 . . . A 23 TYR N . 17825 1 192 . 1 1 24 24 ARG H H 1 7.878 0.005 . 1 . . . A 24 ARG H . 17825 1 193 . 1 1 24 24 ARG HA H 1 3.462 0.009 . 1 . . . A 24 ARG HA . 17825 1 194 . 1 1 24 24 ARG HB2 H 1 1.849 0.006 . 2 . . . A 24 ARG HB2 . 17825 1 195 . 1 1 24 24 ARG HG2 H 1 1.625 0.014 . 2 . . . A 24 ARG HG2 . 17825 1 196 . 1 1 24 24 ARG HD2 H 1 3.166 0.016 . 2 . . . A 24 ARG HD2 . 17825 1 197 . 1 1 24 24 ARG CA C 13 58.922 0.113 . 1 . . . A 24 ARG CA . 17825 1 198 . 1 1 24 24 ARG CB C 13 29.546 0.212 . 1 . . . A 24 ARG CB . 17825 1 199 . 1 1 24 24 ARG CG C 13 27.524 0.049 . 1 . . . A 24 ARG CG . 17825 1 200 . 1 1 24 24 ARG CD C 13 43.254 0.066 . 1 . . . A 24 ARG CD . 17825 1 201 . 1 1 24 24 ARG N N 15 117.379 0.025 . 1 . . . A 24 ARG N . 17825 1 202 . 1 1 25 25 ARG H H 1 7.612 0.005 . 1 . . . A 25 ARG H . 17825 1 203 . 1 1 25 25 ARG HA H 1 4.046 0.009 . 1 . . . A 25 ARG HA . 17825 1 204 . 1 1 25 25 ARG HB2 H 1 1.986 0.023 . 2 . . . A 25 ARG HB2 . 17825 1 205 . 1 1 25 25 ARG HG2 H 1 1.652 0.007 . 2 . . . A 25 ARG HG2 . 17825 1 206 . 1 1 25 25 ARG HD2 H 1 3.272 0.011 . 2 . . . A 25 ARG HD2 . 17825 1 207 . 1 1 25 25 ARG CA C 13 59.385 0.116 . 1 . . . A 25 ARG CA . 17825 1 208 . 1 1 25 25 ARG CB C 13 30.432 0.156 . 1 . . . A 25 ARG CB . 17825 1 209 . 1 1 25 25 ARG CD C 13 43.312 0.000 . 1 . . . A 25 ARG CD . 17825 1 210 . 1 1 25 25 ARG N N 15 117.097 0.028 . 1 . . . A 25 ARG N . 17825 1 211 . 1 1 26 26 LYS H H 1 8.460 0.006 . 1 . . . A 26 LYS H . 17825 1 212 . 1 1 26 26 LYS HA H 1 4.207 0.007 . 1 . . . A 26 LYS HA . 17825 1 213 . 1 1 26 26 LYS HB2 H 1 2.117 0.005 . 2 . . . A 26 LYS HB2 . 17825 1 214 . 1 1 26 26 LYS HG2 H 1 1.768 0.007 . 2 . . . A 26 LYS HG2 . 17825 1 215 . 1 1 26 26 LYS HD2 H 1 1.877 0.006 . 2 . . . A 26 LYS HD2 . 17825 1 216 . 1 1 26 26 LYS CA C 13 57.162 0.000 . 1 . . . A 26 LYS CA . 17825 1 217 . 1 1 26 26 LYS CB C 13 33.115 0.000 . 1 . . . A 26 LYS CB . 17825 1 218 . 1 1 26 26 LYS N N 15 120.499 0.028 . 1 . . . A 26 LYS N . 17825 1 219 . 1 1 27 27 ALA H H 1 9.009 0.006 . 1 . . . A 27 ALA H . 17825 1 220 . 1 1 27 27 ALA HA H 1 3.965 0.010 . 1 . . . A 27 ALA HA . 17825 1 221 . 1 1 27 27 ALA HB1 H 1 0.983 0.010 . 1 . . . A 27 ALA HB1 . 17825 1 222 . 1 1 27 27 ALA HB2 H 1 0.983 0.010 . 1 . . . A 27 ALA HB2 . 17825 1 223 . 1 1 27 27 ALA HB3 H 1 0.983 0.010 . 1 . . . A 27 ALA HB3 . 17825 1 224 . 1 1 27 27 ALA CA C 13 54.642 0.048 . 1 . . . A 27 ALA CA . 17825 1 225 . 1 1 27 27 ALA CB C 13 17.297 0.262 . 1 . . . A 27 ALA CB . 17825 1 226 . 1 1 27 27 ALA N N 15 122.515 0.041 . 1 . . . A 27 ALA N . 17825 1 227 . 1 1 28 28 LEU H H 1 7.149 0.006 . 1 . . . A 28 LEU H . 17825 1 228 . 1 1 28 28 LEU HA H 1 4.140 0.011 . 1 . . . A 28 LEU HA . 17825 1 229 . 1 1 28 28 LEU HB2 H 1 1.701 0.008 . 2 . . . A 28 LEU HB2 . 17825 1 230 . 1 1 28 28 LEU HG H 1 1.633 0.007 . 1 . . . A 28 LEU HG . 17825 1 231 . 1 1 28 28 LEU HD11 H 1 0.847 0.014 . 2 . . . A 28 LEU HD11 . 17825 1 232 . 1 1 28 28 LEU HD12 H 1 0.847 0.014 . 2 . . . A 28 LEU HD12 . 17825 1 233 . 1 1 28 28 LEU HD13 H 1 0.847 0.014 . 2 . . . A 28 LEU HD13 . 17825 1 234 . 1 1 28 28 LEU CA C 13 56.816 0.032 . 1 . . . A 28 LEU CA . 17825 1 235 . 1 1 28 28 LEU CB C 13 41.855 0.114 . 1 . . . A 28 LEU CB . 17825 1 236 . 1 1 28 28 LEU CG C 13 27.850 0.000 . 1 . . . A 28 LEU CG . 17825 1 237 . 1 1 28 28 LEU CD1 C 13 24.405 0.027 . 2 . . . A 28 LEU CD1 . 17825 1 238 . 1 1 28 28 LEU N N 15 116.108 0.023 . 1 . . . A 28 LEU N . 17825 1 239 . 1 1 29 29 GLN H H 1 7.552 0.006 . 1 . . . A 29 GLN H . 17825 1 240 . 1 1 29 29 GLN HA H 1 3.726 0.009 . 1 . . . A 29 GLN HA . 17825 1 241 . 1 1 29 29 GLN HB2 H 1 1.777 0.009 . 2 . . . A 29 GLN HB2 . 17825 1 242 . 1 1 29 29 GLN CA C 13 58.194 0.043 . 1 . . . A 29 GLN CA . 17825 1 243 . 1 1 29 29 GLN CB C 13 28.132 0.139 . 1 . . . A 29 GLN CB . 17825 1 244 . 1 1 29 29 GLN CG C 13 31.899 0.100 . 1 . . . A 29 GLN CG . 17825 1 245 . 1 1 29 29 GLN N N 15 118.295 0.043 . 1 . . . A 29 GLN N . 17825 1 246 . 1 1 30 30 TRP H H 1 7.713 0.006 . 1 . . . A 30 TRP H . 17825 1 247 . 1 1 30 30 TRP HA H 1 5.111 0.014 . 1 . . . A 30 TRP HA . 17825 1 248 . 1 1 30 30 TRP HB2 H 1 4.014 0.009 . 2 . . . A 30 TRP HB2 . 17825 1 249 . 1 1 30 30 TRP HB3 H 1 2.844 0.011 . 2 . . . A 30 TRP HB3 . 17825 1 250 . 1 1 30 30 TRP CA C 13 55.313 0.067 . 1 . . . A 30 TRP CA . 17825 1 251 . 1 1 30 30 TRP CB C 13 30.039 0.184 . 1 . . . A 30 TRP CB . 17825 1 252 . 1 1 30 30 TRP N N 15 114.410 0.023 . 1 . . . A 30 TRP N . 17825 1 253 . 1 1 31 31 HIS H H 1 7.299 0.006 . 1 . . . A 31 HIS H . 17825 1 254 . 1 1 31 31 HIS HA H 1 3.966 0.006 . 1 . . . A 31 HIS HA . 17825 1 255 . 1 1 31 31 HIS HB2 H 1 3.488 0.016 . 2 . . . A 31 HIS HB2 . 17825 1 256 . 1 1 31 31 HIS HB3 H 1 2.734 0.004 . 2 . . . A 31 HIS HB3 . 17825 1 257 . 1 1 31 31 HIS CA C 13 56.612 0.055 . 1 . . . A 31 HIS CA . 17825 1 258 . 1 1 31 31 HIS CB C 13 31.108 0.191 . 1 . . . A 31 HIS CB . 17825 1 259 . 1 1 31 31 HIS N N 15 121.533 0.034 . 1 . . . A 31 HIS N . 17825 1 260 . 1 1 32 32 PRO HA H 1 4.092 0.000 . 1 . . . A 32 PRO HA . 17825 1 261 . 1 1 32 32 PRO HB2 H 1 3.054 0.003 . 2 . . . A 32 PRO HB2 . 17825 1 262 . 1 1 32 32 PRO HB3 H 1 2.231 0.000 . 2 . . . A 32 PRO HB3 . 17825 1 263 . 1 1 32 32 PRO HG2 H 1 2.028 0.007 . 2 . . . A 32 PRO HG2 . 17825 1 264 . 1 1 32 32 PRO HG3 H 1 1.786 0.000 . 2 . . . A 32 PRO HG3 . 17825 1 265 . 1 1 33 33 ASP H H 1 10.765 0.003 . 1 . . . A 33 ASP H . 17825 1 266 . 1 1 33 33 ASP HA H 1 4.471 0.012 . 1 . . . A 33 ASP HA . 17825 1 267 . 1 1 33 33 ASP HB2 H 1 2.711 0.010 . 2 . . . A 33 ASP HB2 . 17825 1 268 . 1 1 33 33 ASP CA C 13 56.534 0.133 . 1 . . . A 33 ASP CA . 17825 1 269 . 1 1 33 33 ASP CB C 13 39.831 0.162 . 1 . . . A 33 ASP CB . 17825 1 270 . 1 1 33 33 ASP N N 15 120.057 0.035 . 1 . . . A 33 ASP N . 17825 1 271 . 1 1 34 34 LYS H H 1 7.842 0.006 . 1 . . . A 34 LYS H . 17825 1 272 . 1 1 34 34 LYS HA H 1 4.448 0.007 . 1 . . . A 34 LYS HA . 17825 1 273 . 1 1 34 34 LYS HB2 H 1 2.132 0.011 . 2 . . . A 34 LYS HB2 . 17825 1 274 . 1 1 34 34 LYS HB3 H 1 1.847 0.010 . 2 . . . A 34 LYS HB3 . 17825 1 275 . 1 1 34 34 LYS HG2 H 1 1.368 0.009 . 2 . . . A 34 LYS HG2 . 17825 1 276 . 1 1 34 34 LYS HD2 H 1 1.631 0.005 . 2 . . . A 34 LYS HD2 . 17825 1 277 . 1 1 34 34 LYS HE2 H 1 2.869 0.035 . 2 . . . A 34 LYS HE2 . 17825 1 278 . 1 1 34 34 LYS CA C 13 54.078 0.045 . 1 . . . A 34 LYS CA . 17825 1 279 . 1 1 34 34 LYS CB C 13 32.455 0.129 . 1 . . . A 34 LYS CB . 17825 1 280 . 1 1 34 34 LYS CG C 13 24.938 0.117 . 1 . . . A 34 LYS CG . 17825 1 281 . 1 1 34 34 LYS CD C 13 28.762 0.000 . 1 . . . A 34 LYS CD . 17825 1 282 . 1 1 34 34 LYS CE C 13 42.179 0.042 . 1 . . . A 34 LYS CE . 17825 1 283 . 1 1 34 34 LYS N N 15 116.570 0.036 . 1 . . . A 34 LYS N . 17825 1 284 . 1 1 35 35 ASN H H 1 7.588 0.006 . 1 . . . A 35 ASN H . 17825 1 285 . 1 1 35 35 ASN HA H 1 5.291 0.008 . 1 . . . A 35 ASN HA . 17825 1 286 . 1 1 35 35 ASN HB2 H 1 2.832 0.009 . 2 . . . A 35 ASN HB2 . 17825 1 287 . 1 1 35 35 ASN HB3 H 1 2.243 0.008 . 2 . . . A 35 ASN HB3 . 17825 1 288 . 1 1 35 35 ASN CA C 13 52.021 0.079 . 1 . . . A 35 ASN CA . 17825 1 289 . 1 1 35 35 ASN CB C 13 42.197 0.116 . 1 . . . A 35 ASN CB . 17825 1 290 . 1 1 35 35 ASN N N 15 118.970 0.067 . 1 . . . A 35 ASN N . 17825 1 291 . 1 1 36 36 PRO HA H 1 4.351 0.000 . 1 . . . A 36 PRO HA . 17825 1 292 . 1 1 36 36 PRO HB2 H 1 3.664 0.005 . 2 . . . A 36 PRO HB2 . 17825 1 293 . 1 1 36 36 PRO HB3 H 1 1.951 0.000 . 2 . . . A 36 PRO HB3 . 17825 1 294 . 1 1 36 36 PRO HG2 H 1 3.332 0.007 . 2 . . . A 36 PRO HG2 . 17825 1 295 . 1 1 36 36 PRO HG3 H 1 2.270 0.000 . 2 . . . A 36 PRO HG3 . 17825 1 296 . 1 1 37 37 ASP H H 1 8.521 0.004 . 1 . . . A 37 ASP H . 17825 1 297 . 1 1 37 37 ASP HA H 1 4.777 0.006 . 1 . . . A 37 ASP HA . 17825 1 298 . 1 1 37 37 ASP HB2 H 1 2.804 0.011 . 2 . . . A 37 ASP HB2 . 17825 1 299 . 1 1 37 37 ASP HB3 H 1 2.666 0.014 . 2 . . . A 37 ASP HB3 . 17825 1 300 . 1 1 37 37 ASP CA C 13 54.037 0.046 . 1 . . . A 37 ASP CA . 17825 1 301 . 1 1 37 37 ASP CB C 13 40.812 0.121 . 1 . . . A 37 ASP CB . 17825 1 302 . 1 1 37 37 ASP N N 15 116.874 0.046 . 1 . . . A 37 ASP N . 17825 1 303 . 1 1 38 38 ASN H H 1 7.901 0.006 . 1 . . . A 38 ASN H . 17825 1 304 . 1 1 38 38 ASN HA H 1 5.108 0.013 . 1 . . . A 38 ASN HA . 17825 1 305 . 1 1 38 38 ASN HB2 H 1 3.070 0.010 . 2 . . . A 38 ASN HB2 . 17825 1 306 . 1 1 38 38 ASN HB3 H 1 2.654 0.006 . 2 . . . A 38 ASN HB3 . 17825 1 307 . 1 1 38 38 ASN CA C 13 51.780 0.046 . 1 . . . A 38 ASN CA . 17825 1 308 . 1 1 38 38 ASN CB C 13 38.694 0.131 . 1 . . . A 38 ASN CB . 17825 1 309 . 1 1 38 38 ASN N N 15 120.484 0.041 . 1 . . . A 38 ASN N . 17825 1 310 . 1 1 39 39 LYS H H 1 8.362 0.005 . 1 . . . A 39 LYS H . 17825 1 311 . 1 1 39 39 LYS HA H 1 4.019 0.012 . 1 . . . A 39 LYS HA . 17825 1 312 . 1 1 39 39 LYS HB2 H 1 1.894 0.005 . 2 . . . A 39 LYS HB2 . 17825 1 313 . 1 1 39 39 LYS HD2 H 1 1.586 0.018 . 2 . . . A 39 LYS HD2 . 17825 1 314 . 1 1 39 39 LYS HE2 H 1 3.056 0.117 . 2 . . . A 39 LYS HE2 . 17825 1 315 . 1 1 39 39 LYS HE3 H 1 2.940 0.000 . 2 . . . A 39 LYS HE3 . 17825 1 316 . 1 1 39 39 LYS CA C 13 60.723 0.000 . 1 . . . A 39 LYS CA . 17825 1 317 . 1 1 39 39 LYS CB C 13 33.270 0.257 . 1 . . . A 39 LYS CB . 17825 1 318 . 1 1 39 39 LYS N N 15 121.973 0.021 . 1 . . . A 39 LYS N . 17825 1 319 . 1 1 40 40 GLU H H 1 8.746 0.004 . 1 . . . A 40 GLU H . 17825 1 320 . 1 1 40 40 GLU HA H 1 4.105 0.007 . 1 . . . A 40 GLU HA . 17825 1 321 . 1 1 40 40 GLU HB2 H 1 2.133 0.006 . 2 . . . A 40 GLU HB2 . 17825 1 322 . 1 1 40 40 GLU HB3 H 1 2.065 0.009 . 2 . . . A 40 GLU HB3 . 17825 1 323 . 1 1 40 40 GLU HG2 H 1 2.364 0.011 . 2 . . . A 40 GLU HG2 . 17825 1 324 . 1 1 40 40 GLU CA C 13 59.812 0.016 . 1 . . . A 40 GLU CA . 17825 1 325 . 1 1 40 40 GLU CB C 13 28.577 0.000 . 1 . . . A 40 GLU CB . 17825 1 326 . 1 1 40 40 GLU CG C 13 36.898 0.000 . 1 . . . A 40 GLU CG . 17825 1 327 . 1 1 40 40 GLU N N 15 119.447 0.038 . 1 . . . A 40 GLU N . 17825 1 328 . 1 1 41 41 PHE H H 1 8.273 0.006 . 1 . . . A 41 PHE H . 17825 1 329 . 1 1 41 41 PHE HA H 1 4.171 0.013 . 1 . . . A 41 PHE HA . 17825 1 330 . 1 1 41 41 PHE HB2 H 1 3.192 0.010 . 2 . . . A 41 PHE HB2 . 17825 1 331 . 1 1 41 41 PHE HB3 H 1 2.953 0.007 . 2 . . . A 41 PHE HB3 . 17825 1 332 . 1 1 41 41 PHE HD1 H 1 7.362 0.000 . 3 . . . A 41 PHE HD1 . 17825 1 333 . 1 1 41 41 PHE HE1 H 1 7.087 0.000 . 3 . . . A 41 PHE HE1 . 17825 1 334 . 1 1 41 41 PHE CA C 13 60.572 0.141 . 1 . . . A 41 PHE CA . 17825 1 335 . 1 1 41 41 PHE CB C 13 39.500 0.096 . 1 . . . A 41 PHE CB . 17825 1 336 . 1 1 41 41 PHE N N 15 121.498 0.034 . 1 . . . A 41 PHE N . 17825 1 337 . 1 1 42 42 ALA H H 1 8.238 0.006 . 1 . . . A 42 ALA H . 17825 1 338 . 1 1 42 42 ALA HA H 1 4.111 0.010 . 1 . . . A 42 ALA HA . 17825 1 339 . 1 1 42 42 ALA HB1 H 1 1.806 0.009 . 1 . . . A 42 ALA HB1 . 17825 1 340 . 1 1 42 42 ALA HB2 H 1 1.806 0.009 . 1 . . . A 42 ALA HB2 . 17825 1 341 . 1 1 42 42 ALA HB3 H 1 1.806 0.009 . 1 . . . A 42 ALA HB3 . 17825 1 342 . 1 1 42 42 ALA CA C 13 55.076 0.036 . 1 . . . A 42 ALA CA . 17825 1 343 . 1 1 42 42 ALA CB C 13 18.116 0.197 . 1 . . . A 42 ALA CB . 17825 1 344 . 1 1 42 42 ALA N N 15 120.231 0.033 . 1 . . . A 42 ALA N . 17825 1 345 . 1 1 43 43 GLU H H 1 8.523 0.005 . 1 . . . A 43 GLU H . 17825 1 346 . 1 1 43 43 GLU HA H 1 4.042 0.007 . 1 . . . A 43 GLU HA . 17825 1 347 . 1 1 43 43 GLU HB2 H 1 2.100 0.005 . 2 . . . A 43 GLU HB2 . 17825 1 348 . 1 1 43 43 GLU HG2 H 1 2.457 0.007 . 2 . . . A 43 GLU HG2 . 17825 1 349 . 1 1 43 43 GLU HG3 H 1 2.211 0.007 . 2 . . . A 43 GLU HG3 . 17825 1 350 . 1 1 43 43 GLU CA C 13 59.752 0.120 . 1 . . . A 43 GLU CA . 17825 1 351 . 1 1 43 43 GLU CB C 13 29.266 0.091 . 1 . . . A 43 GLU CB . 17825 1 352 . 1 1 43 43 GLU CG C 13 36.778 0.079 . 1 . . . A 43 GLU CG . 17825 1 353 . 1 1 43 43 GLU N N 15 117.279 0.036 . 1 . . . A 43 GLU N . 17825 1 354 . 1 1 44 44 LYS H H 1 7.356 0.007 . 1 . . . A 44 LYS H . 17825 1 355 . 1 1 44 44 LYS HA H 1 3.951 0.008 . 1 . . . A 44 LYS HA . 17825 1 356 . 1 1 44 44 LYS HB2 H 1 1.791 0.013 . 2 . . . A 44 LYS HB2 . 17825 1 357 . 1 1 44 44 LYS HG2 H 1 1.260 0.004 . 2 . . . A 44 LYS HG2 . 17825 1 358 . 1 1 44 44 LYS HD2 H 1 1.608 0.021 . 2 . . . A 44 LYS HD2 . 17825 1 359 . 1 1 44 44 LYS HE2 H 1 2.931 0.003 . 2 . . . A 44 LYS HE2 . 17825 1 360 . 1 1 44 44 LYS CA C 13 59.450 0.100 . 1 . . . A 44 LYS CA . 17825 1 361 . 1 1 44 44 LYS CB C 13 31.606 0.123 . 1 . . . A 44 LYS CB . 17825 1 362 . 1 1 44 44 LYS CG C 13 25.456 0.000 . 1 . . . A 44 LYS CG . 17825 1 363 . 1 1 44 44 LYS CD C 13 29.000 0.000 . 1 . . . A 44 LYS CD . 17825 1 364 . 1 1 44 44 LYS CE C 13 41.812 0.000 . 1 . . . A 44 LYS CE . 17825 1 365 . 1 1 44 44 LYS N N 15 119.444 0.021 . 1 . . . A 44 LYS N . 17825 1 366 . 1 1 45 45 LYS H H 1 7.584 0.008 . 1 . . . A 45 LYS H . 17825 1 367 . 1 1 45 45 LYS HA H 1 3.600 0.009 . 1 . . . A 45 LYS HA . 17825 1 368 . 1 1 45 45 LYS HB2 H 1 0.902 0.012 . 2 . . . A 45 LYS HB2 . 17825 1 369 . 1 1 45 45 LYS HB3 H 1 0.051 0.010 . 2 . . . A 45 LYS HB3 . 17825 1 370 . 1 1 45 45 LYS HG2 H 1 0.110 0.014 . 2 . . . A 45 LYS HG2 . 17825 1 371 . 1 1 45 45 LYS HG3 H 1 -0.626 0.008 . 2 . . . A 45 LYS HG3 . 17825 1 372 . 1 1 45 45 LYS HD2 H 1 0.936 0.007 . 2 . . . A 45 LYS HD2 . 17825 1 373 . 1 1 45 45 LYS HD3 H 1 0.844 0.013 . 2 . . . A 45 LYS HD3 . 17825 1 374 . 1 1 45 45 LYS HE2 H 1 2.472 0.010 . 2 . . . A 45 LYS HE2 . 17825 1 375 . 1 1 45 45 LYS HE3 H 1 2.250 0.011 . 2 . . . A 45 LYS HE3 . 17825 1 376 . 1 1 45 45 LYS CA C 13 56.273 0.150 . 1 . . . A 45 LYS CA . 17825 1 377 . 1 1 45 45 LYS CB C 13 29.382 0.133 . 1 . . . A 45 LYS CB . 17825 1 378 . 1 1 45 45 LYS CG C 13 22.141 0.067 . 1 . . . A 45 LYS CG . 17825 1 379 . 1 1 45 45 LYS CD C 13 26.189 0.023 . 1 . . . A 45 LYS CD . 17825 1 380 . 1 1 45 45 LYS CE C 13 41.157 0.124 . 1 . . . A 45 LYS CE . 17825 1 381 . 1 1 45 45 LYS N N 15 119.401 0.045 . 1 . . . A 45 LYS N . 17825 1 382 . 1 1 46 46 PHE H H 1 9.323 0.005 . 1 . . . A 46 PHE H . 17825 1 383 . 1 1 46 46 PHE HA H 1 3.931 0.008 . 1 . . . A 46 PHE HA . 17825 1 384 . 1 1 46 46 PHE HB2 H 1 3.478 0.009 . 2 . . . A 46 PHE HB2 . 17825 1 385 . 1 1 46 46 PHE HB3 H 1 3.141 0.008 . 2 . . . A 46 PHE HB3 . 17825 1 386 . 1 1 46 46 PHE CA C 13 61.562 0.039 . 1 . . . A 46 PHE CA . 17825 1 387 . 1 1 46 46 PHE CB C 13 39.016 0.207 . 1 . . . A 46 PHE CB . 17825 1 388 . 1 1 46 46 PHE N N 15 121.408 0.072 . 1 . . . A 46 PHE N . 17825 1 389 . 1 1 47 47 LYS H H 1 8.147 0.006 . 1 . . . A 47 LYS H . 17825 1 390 . 1 1 47 47 LYS HA H 1 3.913 0.007 . 1 . . . A 47 LYS HA . 17825 1 391 . 1 1 47 47 LYS HB2 H 1 1.942 0.004 . 2 . . . A 47 LYS HB2 . 17825 1 392 . 1 1 47 47 LYS HG2 H 1 1.500 0.000 . 2 . . . A 47 LYS HG2 . 17825 1 393 . 1 1 47 47 LYS HD2 H 1 1.719 0.003 . 2 . . . A 47 LYS HD2 . 17825 1 394 . 1 1 47 47 LYS CA C 13 59.350 0.000 . 1 . . . A 47 LYS CA . 17825 1 395 . 1 1 47 47 LYS CB C 13 31.885 0.000 . 1 . . . A 47 LYS CB . 17825 1 396 . 1 1 47 47 LYS N N 15 119.512 0.024 . 1 . . . A 47 LYS N . 17825 1 397 . 1 1 48 48 GLU H H 1 7.540 0.006 . 1 . . . A 48 GLU H . 17825 1 398 . 1 1 48 48 GLU HA H 1 4.098 0.011 . 1 . . . A 48 GLU HA . 17825 1 399 . 1 1 48 48 GLU HB2 H 1 1.982 0.005 . 2 . . . A 48 GLU HB2 . 17825 1 400 . 1 1 48 48 GLU HG2 H 1 2.195 0.006 . 2 . . . A 48 GLU HG2 . 17825 1 401 . 1 1 48 48 GLU CA C 13 58.993 0.035 . 1 . . . A 48 GLU CA . 17825 1 402 . 1 1 48 48 GLU CB C 13 29.588 0.022 . 1 . . . A 48 GLU CB . 17825 1 403 . 1 1 48 48 GLU CG C 13 36.634 0.000 . 1 . . . A 48 GLU CG . 17825 1 404 . 1 1 48 48 GLU N N 15 119.665 0.084 . 1 . . . A 48 GLU N . 17825 1 405 . 1 1 49 49 VAL H H 1 7.727 0.006 . 1 . . . A 49 VAL H . 17825 1 406 . 1 1 49 49 VAL HA H 1 3.466 0.009 . 1 . . . A 49 VAL HA . 17825 1 407 . 1 1 49 49 VAL HB H 1 2.220 0.012 . 1 . . . A 49 VAL HB . 17825 1 408 . 1 1 49 49 VAL HG11 H 1 1.056 0.011 . 2 . . . A 49 VAL HG11 . 17825 1 409 . 1 1 49 49 VAL HG12 H 1 1.056 0.011 . 2 . . . A 49 VAL HG12 . 17825 1 410 . 1 1 49 49 VAL HG13 H 1 1.056 0.011 . 2 . . . A 49 VAL HG13 . 17825 1 411 . 1 1 49 49 VAL HG21 H 1 0.928 0.014 . 2 . . . A 49 VAL HG21 . 17825 1 412 . 1 1 49 49 VAL HG22 H 1 0.928 0.014 . 2 . . . A 49 VAL HG22 . 17825 1 413 . 1 1 49 49 VAL HG23 H 1 0.928 0.014 . 2 . . . A 49 VAL HG23 . 17825 1 414 . 1 1 49 49 VAL CA C 13 65.620 0.142 . 1 . . . A 49 VAL CA . 17825 1 415 . 1 1 49 49 VAL CB C 13 31.791 0.225 . 1 . . . A 49 VAL CB . 17825 1 416 . 1 1 49 49 VAL CG1 C 13 24.007 0.034 . 2 . . . A 49 VAL CG1 . 17825 1 417 . 1 1 49 49 VAL CG2 C 13 22.172 0.041 . 2 . . . A 49 VAL CG2 . 17825 1 418 . 1 1 49 49 VAL N N 15 120.333 0.056 . 1 . . . A 49 VAL N . 17825 1 419 . 1 1 50 50 ALA H H 1 8.070 0.005 . 1 . . . A 50 ALA H . 17825 1 420 . 1 1 50 50 ALA HA H 1 3.941 0.013 . 1 . . . A 50 ALA HA . 17825 1 421 . 1 1 50 50 ALA HB1 H 1 1.346 0.007 . 1 . . . A 50 ALA HB1 . 17825 1 422 . 1 1 50 50 ALA HB2 H 1 1.346 0.007 . 1 . . . A 50 ALA HB2 . 17825 1 423 . 1 1 50 50 ALA HB3 H 1 1.346 0.007 . 1 . . . A 50 ALA HB3 . 17825 1 424 . 1 1 50 50 ALA CA C 13 55.097 0.107 . 1 . . . A 50 ALA CA . 17825 1 425 . 1 1 50 50 ALA CB C 13 17.874 0.273 . 1 . . . A 50 ALA CB . 17825 1 426 . 1 1 50 50 ALA N N 15 122.082 0.034 . 1 . . . A 50 ALA N . 17825 1 427 . 1 1 51 51 GLU H H 1 7.888 0.005 . 1 . . . A 51 GLU H . 17825 1 428 . 1 1 51 51 GLU HA H 1 3.819 0.011 . 1 . . . A 51 GLU HA . 17825 1 429 . 1 1 51 51 GLU HB2 H 1 2.108 0.014 . 2 . . . A 51 GLU HB2 . 17825 1 430 . 1 1 51 51 GLU HG2 H 1 2.293 0.005 . 2 . . . A 51 GLU HG2 . 17825 1 431 . 1 1 51 51 GLU HG3 H 1 1.938 0.015 . 2 . . . A 51 GLU HG3 . 17825 1 432 . 1 1 51 51 GLU CA C 13 58.691 0.052 . 1 . . . A 51 GLU CA . 17825 1 433 . 1 1 51 51 GLU CB C 13 29.366 0.000 . 1 . . . A 51 GLU CB . 17825 1 434 . 1 1 51 51 GLU CG C 13 35.944 0.060 . 1 . . . A 51 GLU CG . 17825 1 435 . 1 1 51 51 GLU N N 15 119.977 0.039 . 1 . . . A 51 GLU N . 17825 1 436 . 1 1 52 52 ALA H H 1 7.727 0.007 . 1 . . . A 52 ALA H . 17825 1 437 . 1 1 52 52 ALA HA H 1 4.339 0.013 . 1 . . . A 52 ALA HA . 17825 1 438 . 1 1 52 52 ALA HB1 H 1 1.382 0.012 . 1 . . . A 52 ALA HB1 . 17825 1 439 . 1 1 52 52 ALA HB2 H 1 1.382 0.012 . 1 . . . A 52 ALA HB2 . 17825 1 440 . 1 1 52 52 ALA HB3 H 1 1.382 0.012 . 1 . . . A 52 ALA HB3 . 17825 1 441 . 1 1 52 52 ALA CA C 13 52.636 0.656 . 1 . . . A 52 ALA CA . 17825 1 442 . 1 1 52 52 ALA CB C 13 18.830 0.236 . 1 . . . A 52 ALA CB . 17825 1 443 . 1 1 52 52 ALA N N 15 119.318 0.056 . 1 . . . A 52 ALA N . 17825 1 444 . 1 1 53 53 TYR H H 1 8.245 0.006 . 1 . . . A 53 TYR H . 17825 1 445 . 1 1 53 53 TYR HA H 1 3.698 0.010 . 1 . . . A 53 TYR HA . 17825 1 446 . 1 1 53 53 TYR HB2 H 1 2.667 0.014 . 2 . . . A 53 TYR HB2 . 17825 1 447 . 1 1 53 53 TYR HB3 H 1 2.427 0.010 . 2 . . . A 53 TYR HB3 . 17825 1 448 . 1 1 53 53 TYR HD2 H 1 6.494 0.001 . 3 . . . A 53 TYR HD2 . 17825 1 449 . 1 1 53 53 TYR HE2 H 1 6.263 0.000 . 3 . . . A 53 TYR HE2 . 17825 1 450 . 1 1 53 53 TYR CA C 13 60.445 0.109 . 1 . . . A 53 TYR CA . 17825 1 451 . 1 1 53 53 TYR CB C 13 39.394 0.155 . 1 . . . A 53 TYR CB . 17825 1 452 . 1 1 53 53 TYR N N 15 116.011 0.020 . 1 . . . A 53 TYR N . 17825 1 453 . 1 1 54 54 GLU H H 1 8.125 0.008 . 1 . . . A 54 GLU H . 17825 1 454 . 1 1 54 54 GLU HA H 1 3.343 0.013 . 1 . . . A 54 GLU HA . 17825 1 455 . 1 1 54 54 GLU HB2 H 1 1.968 0.012 . 2 . . . A 54 GLU HB2 . 17825 1 456 . 1 1 54 54 GLU HG2 H 1 2.209 0.010 . 2 . . . A 54 GLU HG2 . 17825 1 457 . 1 1 54 54 GLU HG3 H 1 2.067 0.005 . 2 . . . A 54 GLU HG3 . 17825 1 458 . 1 1 54 54 GLU CA C 13 59.048 0.012 . 1 . . . A 54 GLU CA . 17825 1 459 . 1 1 54 54 GLU CB C 13 28.953 0.198 . 1 . . . A 54 GLU CB . 17825 1 460 . 1 1 54 54 GLU CG C 13 35.984 0.068 . 1 . . . A 54 GLU CG . 17825 1 461 . 1 1 54 54 GLU N N 15 122.173 0.066 . 1 . . . A 54 GLU N . 17825 1 462 . 1 1 55 55 VAL H H 1 6.790 0.007 . 1 . . . A 55 VAL H . 17825 1 463 . 1 1 55 55 VAL HA H 1 3.428 0.010 . 1 . . . A 55 VAL HA . 17825 1 464 . 1 1 55 55 VAL HB H 1 1.162 0.014 . 1 . . . A 55 VAL HB . 17825 1 465 . 1 1 55 55 VAL HG11 H 1 0.769 0.017 . 2 . . . A 55 VAL HG11 . 17825 1 466 . 1 1 55 55 VAL HG12 H 1 0.769 0.017 . 2 . . . A 55 VAL HG12 . 17825 1 467 . 1 1 55 55 VAL HG13 H 1 0.769 0.017 . 2 . . . A 55 VAL HG13 . 17825 1 468 . 1 1 55 55 VAL HG21 H 1 0.513 0.014 . 2 . . . A 55 VAL HG21 . 17825 1 469 . 1 1 55 55 VAL HG22 H 1 0.513 0.014 . 2 . . . A 55 VAL HG22 . 17825 1 470 . 1 1 55 55 VAL HG23 H 1 0.513 0.014 . 2 . . . A 55 VAL HG23 . 17825 1 471 . 1 1 55 55 VAL CA C 13 65.227 0.065 . 1 . . . A 55 VAL CA . 17825 1 472 . 1 1 55 55 VAL CB C 13 31.776 0.226 . 1 . . . A 55 VAL CB . 17825 1 473 . 1 1 55 55 VAL CG1 C 13 22.950 0.060 . 2 . . . A 55 VAL CG1 . 17825 1 474 . 1 1 55 55 VAL CG2 C 13 21.332 0.043 . 2 . . . A 55 VAL CG2 . 17825 1 475 . 1 1 55 55 VAL N N 15 115.105 0.020 . 1 . . . A 55 VAL N . 17825 1 476 . 1 1 56 56 LEU H H 1 7.737 0.006 . 1 . . . A 56 LEU H . 17825 1 477 . 1 1 56 56 LEU HA H 1 3.690 0.012 . 1 . . . A 56 LEU HA . 17825 1 478 . 1 1 56 56 LEU HB2 H 1 1.431 0.011 . 2 . . . A 56 LEU HB2 . 17825 1 479 . 1 1 56 56 LEU HB3 H 1 1.182 0.013 . 2 . . . A 56 LEU HB3 . 17825 1 480 . 1 1 56 56 LEU HG H 1 1.416 0.003 . 1 . . . A 56 LEU HG . 17825 1 481 . 1 1 56 56 LEU HD11 H 1 0.387 0.011 . 2 . . . A 56 LEU HD11 . 17825 1 482 . 1 1 56 56 LEU HD12 H 1 0.387 0.011 . 2 . . . A 56 LEU HD12 . 17825 1 483 . 1 1 56 56 LEU HD13 H 1 0.387 0.011 . 2 . . . A 56 LEU HD13 . 17825 1 484 . 1 1 56 56 LEU HD21 H 1 0.123 0.013 . 2 . . . A 56 LEU HD21 . 17825 1 485 . 1 1 56 56 LEU HD22 H 1 0.123 0.013 . 2 . . . A 56 LEU HD22 . 17825 1 486 . 1 1 56 56 LEU HD23 H 1 0.123 0.013 . 2 . . . A 56 LEU HD23 . 17825 1 487 . 1 1 56 56 LEU CA C 13 56.259 0.079 . 1 . . . A 56 LEU CA . 17825 1 488 . 1 1 56 56 LEU CB C 13 41.662 0.107 . 1 . . . A 56 LEU CB . 17825 1 489 . 1 1 56 56 LEU CG C 13 25.821 0.151 . 1 . . . A 56 LEU CG . 17825 1 490 . 1 1 56 56 LEU CD1 C 13 22.751 0.063 . 2 . . . A 56 LEU CD1 . 17825 1 491 . 1 1 56 56 LEU CD2 C 13 25.495 0.069 . 2 . . . A 56 LEU CD2 . 17825 1 492 . 1 1 56 56 LEU N N 15 111.133 0.026 . 1 . . . A 56 LEU N . 17825 1 493 . 1 1 57 57 SER H H 1 7.808 0.006 . 1 . . . A 57 SER H . 17825 1 494 . 1 1 57 57 SER HA H 1 3.960 0.007 . 1 . . . A 57 SER HA . 17825 1 495 . 1 1 57 57 SER HB2 H 1 3.888 0.008 . 2 . . . A 57 SER HB2 . 17825 1 496 . 1 1 57 57 SER CA C 13 58.594 0.008 . 1 . . . A 57 SER CA . 17825 1 497 . 1 1 57 57 SER CB C 13 63.191 0.120 . 1 . . . A 57 SER CB . 17825 1 498 . 1 1 57 57 SER N N 15 109.014 0.032 . 1 . . . A 57 SER N . 17825 1 499 . 1 1 58 58 ASP H H 1 7.029 0.006 . 1 . . . A 58 ASP H . 17825 1 500 . 1 1 58 58 ASP HA H 1 4.803 0.011 . 1 . . . A 58 ASP HA . 17825 1 501 . 1 1 58 58 ASP HB2 H 1 2.951 0.011 . 2 . . . A 58 ASP HB2 . 17825 1 502 . 1 1 58 58 ASP HB3 H 1 2.508 0.011 . 2 . . . A 58 ASP HB3 . 17825 1 503 . 1 1 58 58 ASP CA C 13 52.127 0.035 . 1 . . . A 58 ASP CA . 17825 1 504 . 1 1 58 58 ASP CB C 13 43.474 0.115 . 1 . . . A 58 ASP CB . 17825 1 505 . 1 1 58 58 ASP N N 15 125.471 0.022 . 1 . . . A 58 ASP N . 17825 1 506 . 1 1 59 59 LYS H H 1 8.731 0.005 . 1 . . . A 59 LYS H . 17825 1 507 . 1 1 59 59 LYS HA H 1 3.864 0.004 . 1 . . . A 59 LYS HA . 17825 1 508 . 1 1 59 59 LYS HB2 H 1 1.860 0.013 . 2 . . . A 59 LYS HB2 . 17825 1 509 . 1 1 59 59 LYS HG2 H 1 1.364 0.002 . 2 . . . A 59 LYS HG2 . 17825 1 510 . 1 1 59 59 LYS HD2 H 1 1.730 0.007 . 2 . . . A 59 LYS HD2 . 17825 1 511 . 1 1 59 59 LYS CA C 13 59.798 0.000 . 1 . . . A 59 LYS CA . 17825 1 512 . 1 1 59 59 LYS CB C 13 32.240 0.000 . 1 . . . A 59 LYS CB . 17825 1 513 . 1 1 59 59 LYS N N 15 125.812 0.029 . 1 . . . A 59 LYS N . 17825 1 514 . 1 1 60 60 HIS H H 1 8.066 0.005 . 1 . . . A 60 HIS H . 17825 1 515 . 1 1 60 60 HIS HA H 1 4.583 0.015 . 1 . . . A 60 HIS HA . 17825 1 516 . 1 1 60 60 HIS HB2 H 1 3.318 0.011 . 2 . . . A 60 HIS HB2 . 17825 1 517 . 1 1 60 60 HIS CA C 13 58.451 0.063 . 1 . . . A 60 HIS CA . 17825 1 518 . 1 1 60 60 HIS CB C 13 29.173 0.231 . 1 . . . A 60 HIS CB . 17825 1 519 . 1 1 60 60 HIS N N 15 116.930 0.039 . 1 . . . A 60 HIS N . 17825 1 520 . 1 1 61 61 LYS H H 1 8.593 0.004 . 1 . . . A 61 LYS H . 17825 1 521 . 1 1 61 61 LYS HA H 1 3.892 0.008 . 1 . . . A 61 LYS HA . 17825 1 522 . 1 1 61 61 LYS HB2 H 1 1.694 0.014 . 2 . . . A 61 LYS HB2 . 17825 1 523 . 1 1 61 61 LYS HG2 H 1 1.363 0.012 . 2 . . . A 61 LYS HG2 . 17825 1 524 . 1 1 61 61 LYS HD2 H 1 1.645 0.007 . 2 . . . A 61 LYS HD2 . 17825 1 525 . 1 1 61 61 LYS HE2 H 1 2.996 0.018 . 2 . . . A 61 LYS HE2 . 17825 1 526 . 1 1 61 61 LYS CA C 13 59.853 0.061 . 1 . . . A 61 LYS CA . 17825 1 527 . 1 1 61 61 LYS CB C 13 32.850 0.123 . 1 . . . A 61 LYS CB . 17825 1 528 . 1 1 61 61 LYS CG C 13 24.661 0.192 . 1 . . . A 61 LYS CG . 17825 1 529 . 1 1 61 61 LYS CD C 13 30.198 0.000 . 1 . . . A 61 LYS CD . 17825 1 530 . 1 1 61 61 LYS CE C 13 43.045 0.000 . 1 . . . A 61 LYS CE . 17825 1 531 . 1 1 61 61 LYS N N 15 120.552 0.044 . 1 . . . A 61 LYS N . 17825 1 532 . 1 1 62 62 ARG H H 1 9.265 0.005 . 1 . . . A 62 ARG H . 17825 1 533 . 1 1 62 62 ARG HA H 1 3.710 0.017 . 1 . . . A 62 ARG HA . 17825 1 534 . 1 1 62 62 ARG HB2 H 1 2.141 0.007 . 2 . . . A 62 ARG HB2 . 17825 1 535 . 1 1 62 62 ARG HG2 H 1 1.790 0.004 . 2 . . . A 62 ARG HG2 . 17825 1 536 . 1 1 62 62 ARG HD2 H 1 2.941 0.000 . 2 . . . A 62 ARG HD2 . 17825 1 537 . 1 1 62 62 ARG CA C 13 60.250 0.000 . 1 . . . A 62 ARG CA . 17825 1 538 . 1 1 62 62 ARG CB C 13 29.223 0.000 . 1 . . . A 62 ARG CB . 17825 1 539 . 1 1 62 62 ARG N N 15 120.957 0.051 . 1 . . . A 62 ARG N . 17825 1 540 . 1 1 63 63 GLU H H 1 7.562 0.009 . 1 . . . A 63 GLU H . 17825 1 541 . 1 1 63 63 GLU HA H 1 4.153 0.008 . 1 . . . A 63 GLU HA . 17825 1 542 . 1 1 63 63 GLU HB2 H 1 2.151 0.006 . 2 . . . A 63 GLU HB2 . 17825 1 543 . 1 1 63 63 GLU HG2 H 1 2.299 0.007 . 2 . . . A 63 GLU HG2 . 17825 1 544 . 1 1 63 63 GLU CA C 13 59.195 0.009 . 1 . . . A 63 GLU CA . 17825 1 545 . 1 1 63 63 GLU CB C 13 28.901 0.002 . 1 . . . A 63 GLU CB . 17825 1 546 . 1 1 63 63 GLU CG C 13 36.700 0.000 . 1 . . . A 63 GLU CG . 17825 1 547 . 1 1 63 63 GLU N N 15 117.661 0.063 . 1 . . . A 63 GLU N . 17825 1 548 . 1 1 64 64 ILE H H 1 7.597 0.007 . 1 . . . A 64 ILE H . 17825 1 549 . 1 1 64 64 ILE HA H 1 3.842 0.015 . 1 . . . A 64 ILE HA . 17825 1 550 . 1 1 64 64 ILE HB H 1 2.043 0.011 . 1 . . . A 64 ILE HB . 17825 1 551 . 1 1 64 64 ILE HG12 H 1 1.602 0.008 . 2 . . . A 64 ILE HG12 . 17825 1 552 . 1 1 64 64 ILE HG13 H 1 1.236 0.009 . 2 . . . A 64 ILE HG13 . 17825 1 553 . 1 1 64 64 ILE HG21 H 1 0.993 0.012 . 1 . . . A 64 ILE HG21 . 17825 1 554 . 1 1 64 64 ILE HG22 H 1 0.993 0.012 . 1 . . . A 64 ILE HG22 . 17825 1 555 . 1 1 64 64 ILE HG23 H 1 0.993 0.012 . 1 . . . A 64 ILE HG23 . 17825 1 556 . 1 1 64 64 ILE HD11 H 1 0.742 0.085 . 1 . . . A 64 ILE HD11 . 17825 1 557 . 1 1 64 64 ILE HD12 H 1 0.742 0.085 . 1 . . . A 64 ILE HD12 . 17825 1 558 . 1 1 64 64 ILE HD13 H 1 0.742 0.085 . 1 . . . A 64 ILE HD13 . 17825 1 559 . 1 1 64 64 ILE CA C 13 63.901 0.026 . 1 . . . A 64 ILE CA . 17825 1 560 . 1 1 64 64 ILE CB C 13 37.527 0.191 . 1 . . . A 64 ILE CB . 17825 1 561 . 1 1 64 64 ILE CG1 C 13 28.983 0.000 . 1 . . . A 64 ILE CG1 . 17825 1 562 . 1 1 64 64 ILE CG2 C 13 17.996 0.049 . 1 . . . A 64 ILE CG2 . 17825 1 563 . 1 1 64 64 ILE CD1 C 13 12.288 0.066 . 1 . . . A 64 ILE CD1 . 17825 1 564 . 1 1 64 64 ILE N N 15 119.447 0.048 . 1 . . . A 64 ILE N . 17825 1 565 . 1 1 65 65 TYR H H 1 8.989 0.012 . 1 . . . A 65 TYR H . 17825 1 566 . 1 1 65 65 TYR HA H 1 4.122 0.006 . 1 . . . A 65 TYR HA . 17825 1 567 . 1 1 65 65 TYR HB2 H 1 3.115 0.020 . 2 . . . A 65 TYR HB2 . 17825 1 568 . 1 1 65 65 TYR CA C 13 60.929 0.044 . 1 . . . A 65 TYR CA . 17825 1 569 . 1 1 65 65 TYR CB C 13 38.875 0.209 . 1 . . . A 65 TYR CB . 17825 1 570 . 1 1 65 65 TYR N N 15 122.673 0.053 . 1 . . . A 65 TYR N . 17825 1 571 . 1 1 66 66 ASP H H 1 9.331 0.006 . 1 . . . A 66 ASP H . 17825 1 572 . 1 1 66 66 ASP HA H 1 4.348 0.010 . 1 . . . A 66 ASP HA . 17825 1 573 . 1 1 66 66 ASP HB2 H 1 2.793 0.010 . 2 . . . A 66 ASP HB2 . 17825 1 574 . 1 1 66 66 ASP HB3 H 1 2.589 0.007 . 2 . . . A 66 ASP HB3 . 17825 1 575 . 1 1 66 66 ASP CA C 13 56.559 0.047 . 1 . . . A 66 ASP CA . 17825 1 576 . 1 1 66 66 ASP CB C 13 39.591 0.023 . 1 . . . A 66 ASP CB . 17825 1 577 . 1 1 66 66 ASP N N 15 121.011 0.087 . 1 . . . A 66 ASP N . 17825 1 578 . 1 1 67 67 ARG H H 1 7.452 0.005 . 1 . . . A 67 ARG H . 17825 1 579 . 1 1 67 67 ARG HA H 1 4.085 0.011 . 1 . . . A 67 ARG HA . 17825 1 580 . 1 1 67 67 ARG HB2 H 1 1.511 0.005 . 2 . . . A 67 ARG HB2 . 17825 1 581 . 1 1 67 67 ARG HB3 H 1 1.211 0.012 . 2 . . . A 67 ARG HB3 . 17825 1 582 . 1 1 67 67 ARG HG2 H 1 0.896 0.008 . 2 . . . A 67 ARG HG2 . 17825 1 583 . 1 1 67 67 ARG HD2 H 1 2.954 0.008 . 2 . . . A 67 ARG HD2 . 17825 1 584 . 1 1 67 67 ARG CA C 13 57.509 0.032 . 1 . . . A 67 ARG CA . 17825 1 585 . 1 1 67 67 ARG CB C 13 31.558 0.149 . 1 . . . A 67 ARG CB . 17825 1 586 . 1 1 67 67 ARG CG C 13 27.117 0.119 . 1 . . . A 67 ARG CG . 17825 1 587 . 1 1 67 67 ARG CD C 13 43.146 0.031 . 1 . . . A 67 ARG CD . 17825 1 588 . 1 1 67 67 ARG N N 15 117.684 0.039 . 1 . . . A 67 ARG N . 17825 1 589 . 1 1 68 68 TYR H H 1 8.712 0.006 . 1 . . . A 68 TYR H . 17825 1 590 . 1 1 68 68 TYR HA H 1 4.770 0.009 . 1 . . . A 68 TYR HA . 17825 1 591 . 1 1 68 68 TYR HB2 H 1 3.263 0.012 . 2 . . . A 68 TYR HB2 . 17825 1 592 . 1 1 68 68 TYR HB3 H 1 2.695 0.012 . 2 . . . A 68 TYR HB3 . 17825 1 593 . 1 1 68 68 TYR CA C 13 57.431 0.061 . 1 . . . A 68 TYR CA . 17825 1 594 . 1 1 68 68 TYR CB C 13 40.631 0.100 . 1 . . . A 68 TYR CB . 17825 1 595 . 1 1 68 68 TYR N N 15 115.660 0.040 . 1 . . . A 68 TYR N . 17825 1 596 . 1 1 69 69 GLY H H 1 8.311 0.007 . 1 . . . A 69 GLY H . 17825 1 597 . 1 1 69 69 GLY HA2 H 1 4.125 0.005 . 2 . . . A 69 GLY HA2 . 17825 1 598 . 1 1 69 69 GLY HA3 H 1 3.460 0.002 . 2 . . . A 69 GLY HA3 . 17825 1 599 . 1 1 69 69 GLY CA C 13 44.628 0.014 . 1 . . . A 69 GLY CA . 17825 1 600 . 1 1 69 69 GLY N N 15 109.947 0.029 . 1 . . . A 69 GLY N . 17825 1 601 . 1 1 70 70 ARG H H 1 8.756 0.018 . 1 . . . A 70 ARG H . 17825 1 602 . 1 1 70 70 ARG HA H 1 4.168 0.009 . 1 . . . A 70 ARG HA . 17825 1 603 . 1 1 70 70 ARG HB2 H 1 1.926 0.004 . 2 . . . A 70 ARG HB2 . 17825 1 604 . 1 1 70 70 ARG HG2 H 1 1.763 0.018 . 2 . . . A 70 ARG HG2 . 17825 1 605 . 1 1 70 70 ARG HD2 H 1 3.222 0.008 . 2 . . . A 70 ARG HD2 . 17825 1 606 . 1 1 70 70 ARG CA C 13 58.824 0.035 . 1 . . . A 70 ARG CA . 17825 1 607 . 1 1 70 70 ARG CB C 13 30.187 0.146 . 1 . . . A 70 ARG CB . 17825 1 608 . 1 1 70 70 ARG CG C 13 28.371 0.202 . 1 . . . A 70 ARG CG . 17825 1 609 . 1 1 70 70 ARG CD C 13 43.437 0.000 . 1 . . . A 70 ARG CD . 17825 1 610 . 1 1 70 70 ARG N N 15 120.184 0.044 . 1 . . . A 70 ARG N . 17825 1 611 . 1 1 71 71 GLU H H 1 9.114 0.023 . 1 . . . A 71 GLU H . 17825 1 612 . 1 1 71 71 GLU HA H 1 4.130 0.009 . 1 . . . A 71 GLU HA . 17825 1 613 . 1 1 71 71 GLU HB2 H 1 2.054 0.011 . 2 . . . A 71 GLU HB2 . 17825 1 614 . 1 1 71 71 GLU HG2 H 1 2.299 0.003 . 2 . . . A 71 GLU HG2 . 17825 1 615 . 1 1 71 71 GLU CA C 13 58.505 0.010 . 1 . . . A 71 GLU CA . 17825 1 616 . 1 1 71 71 GLU CB C 13 28.728 0.051 . 1 . . . A 71 GLU CB . 17825 1 617 . 1 1 71 71 GLU CG C 13 36.515 0.000 . 1 . . . A 71 GLU CG . 17825 1 618 . 1 1 71 71 GLU N N 15 118.929 0.030 . 1 . . . A 71 GLU N . 17825 1 stop_ save_