data_34570 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34570 _Entry.Title ; Solution NMR structure of the SH3 domain of human Caskin1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-11-01 _Entry.Accession_date 2020-11-01 _Entry.Last_release_date 2020-12-03 _Entry.Original_release_date 2020-12-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 O. Toke O. . . . 34570 2 K. Koprivanacz K. . . . 34570 3 L. Radnai L. . . . 34570 4 B. Mero B. . . . 34570 5 T. Juhasz T. . . . 34570 6 K. Liliom K. . . . 34570 7 L. Buday L. . . . 34570 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Caskin1 . 34570 'SH3 domain' . 34570 'SIGNALING PROTEIN' . 34570 'lipid signaling' . 34570 'proline-rich motif' . 34570 'protein-lipid interaction' . 34570 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34570 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 101 34570 '15N chemical shifts' 69 34570 '1H chemical shifts' 400 34570 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 . . 2024-02-13 2020-11-01 update BMRB 'update entry citation' 34570 1 . . 2021-02-01 2020-11-01 original author 'original release' 34570 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7ATY 'BMRB Entry Tracking System' 34570 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34570 _Citation.ID 1 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 28104445 _Citation.DOI 10.1016/j.cellsig.2017.01.019 _Citation.Full_citation . _Citation.Title ; The SH3 domain of Caskin1 binds to lysophosphatidic acid suggesting a direct role for the lipid in intracellular signaling. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell Signal' _Citation.Journal_name_full . _Citation.Journal_volume 32 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1873-3913 _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 66 _Citation.Page_last 75 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 K. Koprivanacz K. . . . 34570 1 2 O. Toke O. . . . 34570 1 3 B. Besztercei B. . . . 34570 1 4 T. Juhasz T. . . . 34570 1 5 L. Radnai L. . . . 34570 1 6 B. Mero B. . . . 34570 1 7 J. Mihaly J. . . . 34570 1 8 M. Peter M. . . . 34570 1 9 G. Balogh G. . . . 34570 1 10 L. Vigh L. . . . 34570 1 11 L. Buday L. . . . 34570 1 12 K. Liliom K. . . . 34570 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 34570 _Citation.ID 2 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33467043 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution NMR Structure of the SH3 Domain of Human Caskin1 Validates the Lack of a Typical Peptide Binding Groove and Supports a Role in Lipid Mediator Binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Cells _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 173 _Citation.Page_last 173 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 O. Toke O. . . . 34570 2 2 K. Koprivanacz K. . . . 34570 2 3 L. Radnai L. . . . 34570 2 4 B. Mero B. . . . 34570 2 5 T. Juhasz T. . . . 34570 2 6 K. Liliom K. . . . 34570 2 7 L. Buday L. . . . 34570 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34570 _Assembly.ID 1 _Assembly.Name Caskin-1 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 unit_1 1 $entity_1 A A yes . . . . . . 34570 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34570 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GSHMLQVRATKDYCNNYDLT SLNVKAGDIITVLEQHPDGR WKGCIHDNRTGNDRVGYFPS SLGEAIV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 67 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7458.308 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Residues 1-4 (GSHM) are from the expression tag.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CASK-interacting protein 1' common 34570 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 34570 1 2 . SER . 34570 1 3 . HIS . 34570 1 4 . MET . 34570 1 5 . LEU . 34570 1 6 . GLN . 34570 1 7 . VAL . 34570 1 8 . ARG . 34570 1 9 . ALA . 34570 1 10 . THR . 34570 1 11 . LYS . 34570 1 12 . ASP . 34570 1 13 . TYR . 34570 1 14 . CYS . 34570 1 15 . ASN . 34570 1 16 . ASN . 34570 1 17 . TYR . 34570 1 18 . ASP . 34570 1 19 . LEU . 34570 1 20 . THR . 34570 1 21 . SER . 34570 1 22 . LEU . 34570 1 23 . ASN . 34570 1 24 . VAL . 34570 1 25 . LYS . 34570 1 26 . ALA . 34570 1 27 . GLY . 34570 1 28 . ASP . 34570 1 29 . ILE . 34570 1 30 . ILE . 34570 1 31 . THR . 34570 1 32 . VAL . 34570 1 33 . LEU . 34570 1 34 . GLU . 34570 1 35 . GLN . 34570 1 36 . HIS . 34570 1 37 . PRO . 34570 1 38 . ASP . 34570 1 39 . GLY . 34570 1 40 . ARG . 34570 1 41 . TRP . 34570 1 42 . LYS . 34570 1 43 . GLY . 34570 1 44 . CYS . 34570 1 45 . ILE . 34570 1 46 . HIS . 34570 1 47 . ASP . 34570 1 48 . ASN . 34570 1 49 . ARG . 34570 1 50 . THR . 34570 1 51 . GLY . 34570 1 52 . ASN . 34570 1 53 . ASP . 34570 1 54 . ARG . 34570 1 55 . VAL . 34570 1 56 . GLY . 34570 1 57 . TYR . 34570 1 58 . PHE . 34570 1 59 . PRO . 34570 1 60 . SER . 34570 1 61 . SER . 34570 1 62 . LEU . 34570 1 63 . GLY . 34570 1 64 . GLU . 34570 1 65 . ALA . 34570 1 66 . ILE . 34570 1 67 . VAL . 34570 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 34570 1 . SER 2 2 34570 1 . HIS 3 3 34570 1 . MET 4 4 34570 1 . LEU 5 5 34570 1 . GLN 6 6 34570 1 . VAL 7 7 34570 1 . ARG 8 8 34570 1 . ALA 9 9 34570 1 . THR 10 10 34570 1 . LYS 11 11 34570 1 . ASP 12 12 34570 1 . TYR 13 13 34570 1 . CYS 14 14 34570 1 . ASN 15 15 34570 1 . ASN 16 16 34570 1 . TYR 17 17 34570 1 . ASP 18 18 34570 1 . LEU 19 19 34570 1 . THR 20 20 34570 1 . SER 21 21 34570 1 . LEU 22 22 34570 1 . ASN 23 23 34570 1 . VAL 24 24 34570 1 . LYS 25 25 34570 1 . ALA 26 26 34570 1 . GLY 27 27 34570 1 . ASP 28 28 34570 1 . ILE 29 29 34570 1 . ILE 30 30 34570 1 . THR 31 31 34570 1 . VAL 32 32 34570 1 . LEU 33 33 34570 1 . GLU 34 34 34570 1 . GLN 35 35 34570 1 . HIS 36 36 34570 1 . PRO 37 37 34570 1 . ASP 38 38 34570 1 . GLY 39 39 34570 1 . ARG 40 40 34570 1 . TRP 41 41 34570 1 . LYS 42 42 34570 1 . GLY 43 43 34570 1 . CYS 44 44 34570 1 . ILE 45 45 34570 1 . HIS 46 46 34570 1 . ASP 47 47 34570 1 . ASN 48 48 34570 1 . ARG 49 49 34570 1 . THR 50 50 34570 1 . GLY 51 51 34570 1 . ASN 52 52 34570 1 . ASP 53 53 34570 1 . ARG 54 54 34570 1 . VAL 55 55 34570 1 . GLY 56 56 34570 1 . TYR 57 57 34570 1 . PHE 58 58 34570 1 . PRO 59 59 34570 1 . SER 60 60 34570 1 . SER 61 61 34570 1 . LEU 62 62 34570 1 . GLY 63 63 34570 1 . GLU 64 64 34570 1 . ALA 65 65 34570 1 . ILE 66 66 34570 1 . VAL 67 67 34570 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 34570 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'CASKIN1, KIAA1306' . 34570 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 34570 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34570 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34570 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM [U-13C; U-15N] human caskin1 SH3 domain, 90% H2O/10% D2O' _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 'human caskin1 SH3 domain' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.6 . . mM 0.1 . . . 34570 1 2 K-phosphate 'natural abundance' . . . . . . 20 . . mM . . . . 34570 1 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 34570 1 4 NaN3 'natural abundance' . . . . . . 0.05 . . % . . . . 34570 1 5 TCEP 'natural abundance' . . . . . . 0.1 . . mM . . . . 34570 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34570 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM [U-15N] human caskin1 SH3 domain, 90% H2O/10% D2O' _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 'human caskin1 SH3 domain' [U-15N] . . 1 $entity_1 . . 0.6 . . mM 0.1 . . . 34570 2 2 K-phosphate 'natural abundance' . . . . . . 20 . . mM . . . . 34570 2 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 34570 2 4 NaN3 'natural abundance' . . . . . . 0.05 . . % . . . . 34570 2 5 TCEP 'natural abundance' . . . . . . 0.1 . . mM . . . . 34570 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34570 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM human caskin1 SH3 domain, 90% H2O/10% D2O' _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 'human caskin1 SH3 domain' 'natural abundance' . . 1 $entity_1 . . 1 . . mM 0.1 . . . 34570 3 2 K-phosphate 'natural abundance' . . . . . . 20 . . mM . . . . 34570 3 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 34570 3 4 NaN3 'natural abundance' . . . . . . 0.05 . . % . . . . 34570 3 5 TCEP 'natural abundance' . . . . . . 0.1 . . mM . . . . 34570 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 34570 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM K-phosphate, 100 mM KCl, 0.05% NaN3, 0.1 mM TCEP.' 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 7.2 0.1 pH 34570 1 pressure 1 . atm 34570 1 temperature 283 0.1 K 34570 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34570 _Software.ID 1 _Software.Type . _Software.Name VnmrJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 34570 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34570 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34570 _Software.ID 2 _Software.Type . _Software.Name Felix _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 34570 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34570 2 'peak picking' . 34570 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34570 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34570 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34570 3 'structure calculation' . 34570 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34570 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _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 34570 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian 'Uniform NMR System' . 600 . . . 34570 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 34570 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34570 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34570 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34570 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34570 1 5 '3D CC-TOCSY-NNH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34570 1 6 '3D HCC-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34570 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34570 1 8 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34570 1 9 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34570 1 10 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34570 1 11 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34570 1 12 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34570 1 13 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34570 1 14 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34570 1 15 '3D Met-Met NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34570 1 16 '2D 1H-1H NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34570 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34570 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.25144952 . . . . . 34570 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 external direct 1.0 . . . . . 34570 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.10132905 . . . . . 34570 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34570 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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' . . . 34570 1 2 '3D HNCACB' . . . 34570 1 3 '3D CBCA(CO)NH' . . . 34570 1 4 '3D HBHA(CO)NH' . . . 34570 1 5 '3D CC-TOCSY-NNH' . . . 34570 1 6 '3D HCC-TOCSY' . . . 34570 1 7 '3D HCCH-TOCSY' . . . 34570 1 8 '2D 1H-13C HSQC aliphatic' . . . 34570 1 9 '2D 1H-13C HSQC aromatic' . . . 34570 1 10 '2D 1H-15N HSQC' . . . 34570 1 11 '2D 1H-15N HSQC NH2 only' . . . 34570 1 12 '3D 1H-15N NOESY' . . . 34570 1 13 '3D 1H-13C NOESY aliphatic' . . . 34570 1 14 '3D 1H-13C NOESY aromatic' . . . 34570 1 15 '3D Met-Met NOESY' . . . 34570 1 16 '2D 1H-1H NOESY' . . . 34570 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 SER HA H 1 5.35 0 . . . . . . A 2 SER HA . 34570 1 2 . 1 . 1 2 2 SER HB2 H 1 3.81 0 . . . . . . A 2 SER HB2 . 34570 1 3 . 1 . 1 2 2 SER HB3 H 1 3.81 0 . . . . . . A 2 SER HB3 . 34570 1 4 . 1 . 1 2 2 SER CA C 13 58.3 0 . . . . . . A 2 SER CA . 34570 1 5 . 1 . 1 2 2 SER CB C 13 63.8 0 . . . . . . A 2 SER CB . 34570 1 6 . 1 . 1 3 3 HIS H H 1 8.51 0 . . . . . . A 3 HIS H . 34570 1 7 . 1 . 1 3 3 HIS HA H 1 4.64 0 . . . . . . A 3 HIS HA . 34570 1 8 . 1 . 1 3 3 HIS HB2 H 1 3.08 0 . . . . . . A 3 HIS HB2 . 34570 1 9 . 1 . 1 3 3 HIS HB3 H 1 3.08 0 . . . . . . A 3 HIS HB3 . 34570 1 10 . 1 . 1 3 3 HIS CA C 13 56.2 0 . . . . . . A 3 HIS CA . 34570 1 11 . 1 . 1 3 3 HIS CB C 13 30.6 0 . . . . . . A 3 HIS CB . 34570 1 12 . 1 . 1 3 3 HIS N N 15 121.1 0 . . . . . . A 3 HIS N . 34570 1 13 . 1 . 1 4 4 MET H H 1 8.23 0 . . . . . . A 4 MET H . 34570 1 14 . 1 . 1 4 4 MET HA H 1 4.40 0 . . . . . . A 4 MET HA . 34570 1 15 . 1 . 1 4 4 MET HB2 H 1 1.83 0 . . . . . . A 4 MET HB2 . 34570 1 16 . 1 . 1 4 4 MET HB3 H 1 1.83 0 . . . . . . A 4 MET HB3 . 34570 1 17 . 1 . 1 4 4 MET HG2 H 1 2.42 0 . . . . . . A 4 MET HG2 . 34570 1 18 . 1 . 1 4 4 MET HG3 H 1 2.42 0 . . . . . . A 4 MET HG3 . 34570 1 19 . 1 . 1 4 4 MET CA C 13 55.3 0 . . . . . . A 4 MET CA . 34570 1 20 . 1 . 1 4 4 MET CB C 13 33.4 0 . . . . . . A 4 MET CB . 34570 1 21 . 1 . 1 4 4 MET N N 15 122 0 . . . . . . A 4 MET N . 34570 1 22 . 1 . 1 5 5 LEU H H 1 8.53 0 . . . . . . A 5 LEU H . 34570 1 23 . 1 . 1 5 5 LEU HA H 1 4.39 0 . . . . . . A 5 LEU HA . 34570 1 24 . 1 . 1 5 5 LEU HB2 H 1 1.64 0 . . . . . . A 5 LEU HB2 . 34570 1 25 . 1 . 1 5 5 LEU HB3 H 1 1 0 . . . . . . A 5 LEU HB3 . 34570 1 26 . 1 . 1 5 5 LEU HD11 H 1 0.93 0 . . . . . . A 5 LEU HD11 . 34570 1 27 . 1 . 1 5 5 LEU HD12 H 1 0.93 0 . . . . . . A 5 LEU HD12 . 34570 1 28 . 1 . 1 5 5 LEU HD13 H 1 0.93 0 . . . . . . A 5 LEU HD13 . 34570 1 29 . 1 . 1 5 5 LEU HD21 H 1 0.81 0 . . . . . . A 5 LEU HD21 . 34570 1 30 . 1 . 1 5 5 LEU HD22 H 1 0.81 0 . . . . . . A 5 LEU HD22 . 34570 1 31 . 1 . 1 5 5 LEU HD23 H 1 0.81 0 . . . . . . A 5 LEU HD23 . 34570 1 32 . 1 . 1 5 5 LEU CA C 13 55.8 0 . . . . . . A 5 LEU CA . 34570 1 33 . 1 . 1 5 5 LEU N N 15 125.2 0 . . . . . . A 5 LEU N . 34570 1 34 . 1 . 1 6 6 GLN H H 1 8.52 0 . . . . . . A 6 GLN H . 34570 1 35 . 1 . 1 6 6 GLN HA H 1 5.60 0 . . . . . . A 6 GLN HA . 34570 1 36 . 1 . 1 6 6 GLN HB2 H 1 1.92 0 . . . . . . A 6 GLN HB2 . 34570 1 37 . 1 . 1 6 6 GLN HB3 H 1 1.66 0 . . . . . . A 6 GLN HB3 . 34570 1 38 . 1 . 1 6 6 GLN HG2 H 1 2.29 0 . . . . . . A 6 GLN HG2 . 34570 1 39 . 1 . 1 6 6 GLN HG3 H 1 2.29 0 . . . . . . A 6 GLN HG3 . 34570 1 40 . 1 . 1 6 6 GLN HE21 H 1 7.18 0 . . . . . . A 6 GLN HE21 . 34570 1 41 . 1 . 1 6 6 GLN HE22 H 1 6.79 0 . . . . . . A 6 GLN HE22 . 34570 1 42 . 1 . 1 6 6 GLN CA C 13 53.9 0 . . . . . . A 6 GLN CA . 34570 1 43 . 1 . 1 6 6 GLN CB C 13 33.1 0 . . . . . . A 6 GLN CB . 34570 1 44 . 1 . 1 6 6 GLN N N 15 122.5 0 . . . . . . A 6 GLN N . 34570 1 45 . 1 . 1 6 6 GLN NE2 N 15 111.5 0 . . . . . . A 6 GLN NE2 . 34570 1 46 . 1 . 1 7 7 VAL H H 1 8.97 0 . . . . . . A 7 VAL H . 34570 1 47 . 1 . 1 7 7 VAL HA H 1 4.97 0 . . . . . . A 7 VAL HA . 34570 1 48 . 1 . 1 7 7 VAL HB H 1 1.84 0 . . . . . . A 7 VAL HB . 34570 1 49 . 1 . 1 7 7 VAL HG11 H 1 0.88 0 . . . . . . A 7 VAL HG11 . 34570 1 50 . 1 . 1 7 7 VAL HG12 H 1 0.88 0 . . . . . . A 7 VAL HG12 . 34570 1 51 . 1 . 1 7 7 VAL HG13 H 1 0.88 0 . . . . . . A 7 VAL HG13 . 34570 1 52 . 1 . 1 7 7 VAL HG21 H 1 0.88 0 . . . . . . A 7 VAL HG21 . 34570 1 53 . 1 . 1 7 7 VAL HG22 H 1 0.88 0 . . . . . . A 7 VAL HG22 . 34570 1 54 . 1 . 1 7 7 VAL HG23 H 1 0.88 0 . . . . . . A 7 VAL HG23 . 34570 1 55 . 1 . 1 7 7 VAL CA C 13 58.3 0 . . . . . . A 7 VAL CA . 34570 1 56 . 1 . 1 7 7 VAL CB C 13 35.5 0 . . . . . . A 7 VAL CB . 34570 1 57 . 1 . 1 7 7 VAL N N 15 112 0 . . . . . . A 7 VAL N . 34570 1 58 . 1 . 1 8 8 ARG H H 1 9.06 0 . . . . . . A 8 ARG H . 34570 1 59 . 1 . 1 8 8 ARG HA H 1 5.13 0 . . . . . . A 8 ARG HA . 34570 1 60 . 1 . 1 8 8 ARG HB2 H 1 1.77 0 . . . . . . A 8 ARG HB2 . 34570 1 61 . 1 . 1 8 8 ARG HB3 H 1 1.83 0 . . . . . . A 8 ARG HB3 . 34570 1 62 . 1 . 1 8 8 ARG HG2 H 1 1.39 0 . . . . . . A 8 ARG HG2 . 34570 1 63 . 1 . 1 8 8 ARG HG3 H 1 1.5 0 . . . . . . A 8 ARG HG3 . 34570 1 64 . 1 . 1 8 8 ARG HD2 H 1 3.21 0 . . . . . . A 8 ARG HD2 . 34570 1 65 . 1 . 1 8 8 ARG HD3 H 1 3.26 0 . . . . . . A 8 ARG HD3 . 34570 1 66 . 1 . 1 8 8 ARG CA C 13 53.5 0 . . . . . . A 8 ARG CA . 34570 1 67 . 1 . 1 8 8 ARG CB C 13 32.5 0 . . . . . . A 8 ARG CB . 34570 1 68 . 1 . 1 8 8 ARG N N 15 122.1 0 . . . . . . A 8 ARG N . 34570 1 69 . 1 . 1 9 9 ALA H H 1 9.21 0 . . . . . . A 9 ALA H . 34570 1 70 . 1 . 1 9 9 ALA HA H 1 4.52 0 . . . . . . A 9 ALA HA . 34570 1 71 . 1 . 1 9 9 ALA HB1 H 1 1.41 0 . . . . . . A 9 ALA HB1 . 34570 1 72 . 1 . 1 9 9 ALA HB2 H 1 1.41 0 . . . . . . A 9 ALA HB2 . 34570 1 73 . 1 . 1 9 9 ALA HB3 H 1 1.41 0 . . . . . . A 9 ALA HB3 . 34570 1 74 . 1 . 1 9 9 ALA CA C 13 52.3 0 . . . . . . A 9 ALA CA . 34570 1 75 . 1 . 1 9 9 ALA CB C 13 20.4 0 . . . . . . A 9 ALA CB . 34570 1 76 . 1 . 1 9 9 ALA N N 15 128.7 0 . . . . . . A 9 ALA N . 34570 1 77 . 1 . 1 10 10 THR H H 1 9.36 0 . . . . . . A 10 THR H . 34570 1 78 . 1 . 1 10 10 THR HA H 1 4.29 0 . . . . . . A 10 THR HA . 34570 1 79 . 1 . 1 10 10 THR HB H 1 4.42 0 . . . . . . A 10 THR HB . 34570 1 80 . 1 . 1 10 10 THR HG21 H 1 1.27 0 . . . . . . A 10 THR HG21 . 34570 1 81 . 1 . 1 10 10 THR HG22 H 1 1.27 0 . . . . . . A 10 THR HG22 . 34570 1 82 . 1 . 1 10 10 THR HG23 H 1 1.27 0 . . . . . . A 10 THR HG23 . 34570 1 83 . 1 . 1 10 10 THR CA C 13 62.6 0 . . . . . . A 10 THR CA . 34570 1 84 . 1 . 1 10 10 THR CB C 13 69.5 0 . . . . . . A 10 THR CB . 34570 1 85 . 1 . 1 10 10 THR N N 15 115.5 0 . . . . . . A 10 THR N . 34570 1 86 . 1 . 1 11 11 LYS H H 1 7.39 0 . . . . . . A 11 LYS H . 34570 1 87 . 1 . 1 11 11 LYS HA H 1 4.60 0 . . . . . . A 11 LYS HA . 34570 1 88 . 1 . 1 11 11 LYS HB2 H 1 2.02 0 . . . . . . A 11 LYS HB2 . 34570 1 89 . 1 . 1 11 11 LYS HB3 H 1 2.02 0 . . . . . . A 11 LYS HB3 . 34570 1 90 . 1 . 1 11 11 LYS HG2 H 1 1.45 0 . . . . . . A 11 LYS HG2 . 34570 1 91 . 1 . 1 11 11 LYS HG3 H 1 1.40 0 . . . . . . A 11 LYS HG3 . 34570 1 92 . 1 . 1 11 11 LYS HD2 H 1 1.72 0 . . . . . . A 11 LYS HD2 . 34570 1 93 . 1 . 1 11 11 LYS HD3 H 1 1.7 0 . . . . . . A 11 LYS HD3 . 34570 1 94 . 1 . 1 11 11 LYS HE2 H 1 2.98 0 . . . . . . A 11 LYS HE2 . 34570 1 95 . 1 . 1 11 11 LYS HE3 H 1 2.98 0 . . . . . . A 11 LYS HE3 . 34570 1 96 . 1 . 1 11 11 LYS N N 15 117.1 0 . . . . . . A 11 LYS N . 34570 1 97 . 1 . 1 12 12 ASP H H 1 8.14 0 . . . . . . A 12 ASP H . 34570 1 98 . 1 . 1 12 12 ASP HA H 1 4.60 0 . . . . . . A 12 ASP HA . 34570 1 99 . 1 . 1 12 12 ASP HB2 H 1 2.71 0 . . . . . . A 12 ASP HB2 . 34570 1 100 . 1 . 1 12 12 ASP HB3 H 1 2.63 0 . . . . . . A 12 ASP HB3 . 34570 1 101 . 1 . 1 12 12 ASP CA C 13 54.0 0 . . . . . . A 12 ASP CA . 34570 1 102 . 1 . 1 12 12 ASP CB C 13 41.6 0 . . . . . . A 12 ASP CB . 34570 1 103 . 1 . 1 12 12 ASP N N 15 116.5 0 . . . . . . A 12 ASP N . 34570 1 104 . 1 . 1 13 13 TYR H H 1 9.04 0 . . . . . . A 13 TYR H . 34570 1 105 . 1 . 1 13 13 TYR HA H 1 4.61 0 . . . . . . A 13 TYR HA . 34570 1 106 . 1 . 1 13 13 TYR HB2 H 1 3.03 0 . . . . . . A 13 TYR HB2 . 34570 1 107 . 1 . 1 13 13 TYR HB3 H 1 2.67 0 . . . . . . A 13 TYR HB3 . 34570 1 108 . 1 . 1 13 13 TYR HD1 H 1 7.44 0 . . . . . . A 13 TYR HD1 . 34570 1 109 . 1 . 1 13 13 TYR HD2 H 1 7.44 0 . . . . . . A 13 TYR HD2 . 34570 1 110 . 1 . 1 13 13 TYR HE1 H 1 7.07 0 . . . . . . A 13 TYR HE1 . 34570 1 111 . 1 . 1 13 13 TYR HE2 H 1 7.07 0 . . . . . . A 13 TYR HE2 . 34570 1 112 . 1 . 1 13 13 TYR CA C 13 58.8 0 . . . . . . A 13 TYR CA . 34570 1 113 . 1 . 1 13 13 TYR CB C 13 42.7 0 . . . . . . A 13 TYR CB . 34570 1 114 . 1 . 1 13 13 TYR N N 15 120.8 0 . . . . . . A 13 TYR N . 34570 1 115 . 1 . 1 14 14 CYS H H 1 8.09 0 . . . . . . A 14 CYS H . 34570 1 116 . 1 . 1 14 14 CYS HA H 1 4.42 0 . . . . . . A 14 CYS HA . 34570 1 117 . 1 . 1 14 14 CYS HB2 H 1 2.75 0 . . . . . . A 14 CYS HB2 . 34570 1 118 . 1 . 1 14 14 CYS HB3 H 1 2.70 0 . . . . . . A 14 CYS HB3 . 34570 1 119 . 1 . 1 14 14 CYS CA C 13 57.1 0 . . . . . . A 14 CYS CA . 34570 1 120 . 1 . 1 14 14 CYS CB C 13 28.2 0 . . . . . . A 14 CYS CB . 34570 1 121 . 1 . 1 14 14 CYS N N 15 125.7 0 . . . . . . A 14 CYS N . 34570 1 122 . 1 . 1 15 15 ASN H H 1 8.85 0 . . . . . . A 15 ASN H . 34570 1 123 . 1 . 1 15 15 ASN HA H 1 4.81 0 . . . . . . A 15 ASN HA . 34570 1 124 . 1 . 1 15 15 ASN HB2 H 1 2.43 0 . . . . . . A 15 ASN HB2 . 34570 1 125 . 1 . 1 15 15 ASN HB3 H 1 2.99 0 . . . . . . A 15 ASN HB3 . 34570 1 126 . 1 . 1 15 15 ASN HD21 H 1 7.32 0 . . . . . . A 15 ASN HD21 . 34570 1 127 . 1 . 1 15 15 ASN HD22 H 1 7.12 0 . . . . . . A 15 ASN HD22 . 34570 1 128 . 1 . 1 15 15 ASN CA C 13 51.5 0 . . . . . . A 15 ASN CA . 34570 1 129 . 1 . 1 15 15 ASN CB C 13 38.6 0 . . . . . . A 15 ASN CB . 34570 1 130 . 1 . 1 15 15 ASN N N 15 124.7 0 . . . . . . A 15 ASN N . 34570 1 131 . 1 . 1 15 15 ASN ND2 N 15 110.8 0 . . . . . . A 15 ASN ND2 . 34570 1 132 . 1 . 1 16 16 ASN HA H 1 4.34 0 . . . . . . A 16 ASN HA . 34570 1 133 . 1 . 1 16 16 ASN HB2 H 1 2.55 0 . . . . . . A 16 ASN HB2 . 34570 1 134 . 1 . 1 16 16 ASN HB3 H 1 2.29 0 . . . . . . A 16 ASN HB3 . 34570 1 135 . 1 . 1 16 16 ASN HD21 H 1 7.35 0 . . . . . . A 16 ASN HD21 . 34570 1 136 . 1 . 1 16 16 ASN HD22 H 1 6.65 0 . . . . . . A 16 ASN HD22 . 34570 1 137 . 1 . 1 16 16 ASN CA C 13 54.5 0 . . . . . . A 16 ASN CA . 34570 1 138 . 1 . 1 16 16 ASN CB C 13 38.2 0 . . . . . . A 16 ASN CB . 34570 1 139 . 1 . 1 16 16 ASN ND2 N 15 112.1 0 . . . . . . A 16 ASN ND2 . 34570 1 140 . 1 . 1 17 17 TYR H H 1 7.96 0 . . . . . . A 17 TYR H . 34570 1 141 . 1 . 1 17 17 TYR HA H 1 4.45 0 . . . . . . A 17 TYR HA . 34570 1 142 . 1 . 1 17 17 TYR HB2 H 1 3.21 0 . . . . . . A 17 TYR HB2 . 34570 1 143 . 1 . 1 17 17 TYR HB3 H 1 2.94 0 . . . . . . A 17 TYR HB3 . 34570 1 144 . 1 . 1 17 17 TYR HD1 H 1 7.88 0 . . . . . . A 17 TYR HD1 . 34570 1 145 . 1 . 1 17 17 TYR HD2 H 1 7.88 0 . . . . . . A 17 TYR HD2 . 34570 1 146 . 1 . 1 17 17 TYR HE1 H 1 7.16 0 . . . . . . A 17 TYR HE1 . 34570 1 147 . 1 . 1 17 17 TYR HE2 H 1 7.16 0 . . . . . . A 17 TYR HE2 . 34570 1 148 . 1 . 1 17 17 TYR CA C 13 58.3 0 . . . . . . A 17 TYR CA . 34570 1 149 . 1 . 1 17 17 TYR CB C 13 38.1 0 . . . . . . A 17 TYR CB . 34570 1 150 . 1 . 1 17 17 TYR N N 15 116 0 . . . . . . A 17 TYR N . 34570 1 151 . 1 . 1 18 18 ASP H H 1 7.13 0 . . . . . . A 18 ASP H . 34570 1 152 . 1 . 1 18 18 ASP HA H 1 4.85 0 . . . . . . A 18 ASP HA . 34570 1 153 . 1 . 1 18 18 ASP HB2 H 1 2.78 0 . . . . . . A 18 ASP HB2 . 34570 1 154 . 1 . 1 18 18 ASP HB3 H 1 2.63 0 . . . . . . A 18 ASP HB3 . 34570 1 155 . 1 . 1 18 18 ASP CA C 13 52.1 0 . . . . . . A 18 ASP CA . 34570 1 156 . 1 . 1 18 18 ASP CB C 13 41.6 0 . . . . . . A 18 ASP CB . 34570 1 157 . 1 . 1 18 18 ASP N N 15 117.6 0 . . . . . . A 18 ASP N . 34570 1 158 . 1 . 1 19 19 LEU H H 1 9.00 0 . . . . . . A 19 LEU H . 34570 1 159 . 1 . 1 19 19 LEU HA H 1 4.35 0 . . . . . . A 19 LEU HA . 34570 1 160 . 1 . 1 19 19 LEU HB2 H 1 1.78 0 . . . . . . A 19 LEU HB2 . 34570 1 161 . 1 . 1 19 19 LEU N N 15 126.1 0 . . . . . . A 19 LEU N . 34570 1 162 . 1 . 1 20 20 THR H H 1 8.49 0 . . . . . . A 20 THR H . 34570 1 163 . 1 . 1 20 20 THR HA H 1 4.79 0 . . . . . . A 20 THR HA . 34570 1 164 . 1 . 1 20 20 THR HG21 H 1 1.32 0 . . . . . . A 20 THR HG21 . 34570 1 165 . 1 . 1 20 20 THR HG22 H 1 1.32 0 . . . . . . A 20 THR HG22 . 34570 1 166 . 1 . 1 20 20 THR HG23 H 1 1.32 0 . . . . . . A 20 THR HG23 . 34570 1 167 . 1 . 1 20 20 THR CA C 13 61.9 0 . . . . . . A 20 THR CA . 34570 1 168 . 1 . 1 20 20 THR CB C 13 69.4 0 . . . . . . A 20 THR CB . 34570 1 169 . 1 . 1 20 20 THR N N 15 108.2 0 . . . . . . A 20 THR N . 34570 1 170 . 1 . 1 21 21 SER H H 1 7.85 0 . . . . . . A 21 SER H . 34570 1 171 . 1 . 1 21 21 SER HA H 1 4.99 0 . . . . . . A 21 SER HA . 34570 1 172 . 1 . 1 21 21 SER HB2 H 1 4.29 0 . . . . . . A 21 SER HB2 . 34570 1 173 . 1 . 1 21 21 SER HB3 H 1 4.24 0 . . . . . . A 21 SER HB3 . 34570 1 174 . 1 . 1 21 21 SER CA C 13 59.1 0 . . . . . . A 21 SER CA . 34570 1 175 . 1 . 1 21 21 SER CB C 13 65.3 0 . . . . . . A 21 SER CB . 34570 1 176 . 1 . 1 21 21 SER N N 15 118.2 0 . . . . . . A 21 SER N . 34570 1 177 . 1 . 1 22 22 LEU H H 1 9.33 0 . . . . . . A 22 LEU H . 34570 1 178 . 1 . 1 22 22 LEU HA H 1 4.26 0 . . . . . . A 22 LEU HA . 34570 1 179 . 1 . 1 22 22 LEU HB2 H 1 1.64 0 . . . . . . A 22 LEU HB2 . 34570 1 180 . 1 . 1 22 22 LEU HB3 H 1 1.26 0 . . . . . . A 22 LEU HB3 . 34570 1 181 . 1 . 1 22 22 LEU HD11 H 1 0.65 0 . . . . . . A 22 LEU HD11 . 34570 1 182 . 1 . 1 22 22 LEU HD12 H 1 0.65 0 . . . . . . A 22 LEU HD12 . 34570 1 183 . 1 . 1 22 22 LEU HD13 H 1 0.65 0 . . . . . . A 22 LEU HD13 . 34570 1 184 . 1 . 1 22 22 LEU HD21 H 1 1 0 . . . . . . A 22 LEU HD21 . 34570 1 185 . 1 . 1 22 22 LEU HD22 H 1 1 0 . . . . . . A 22 LEU HD22 . 34570 1 186 . 1 . 1 22 22 LEU HD23 H 1 1 0 . . . . . . A 22 LEU HD23 . 34570 1 187 . 1 . 1 22 22 LEU N N 15 126.5 0 . . . . . . A 22 LEU N . 34570 1 188 . 1 . 1 23 23 ASN H H 1 8.46 0 . . . . . . A 23 ASN H . 34570 1 189 . 1 . 1 23 23 ASN HA H 1 5.02 0 . . . . . . A 23 ASN HA . 34570 1 190 . 1 . 1 23 23 ASN HB2 H 1 2.72 0 . . . . . . A 23 ASN HB2 . 34570 1 191 . 1 . 1 23 23 ASN HB3 H 1 2.72 0 . . . . . . A 23 ASN HB3 . 34570 1 192 . 1 . 1 23 23 ASN HD21 H 1 7.56 0 . . . . . . A 23 ASN HD21 . 34570 1 193 . 1 . 1 23 23 ASN HD22 H 1 6.91 0 . . . . . . A 23 ASN HD22 . 34570 1 194 . 1 . 1 23 23 ASN CA C 13 53.3 0 . . . . . . A 23 ASN CA . 34570 1 195 . 1 . 1 23 23 ASN CB C 13 38.6 0 . . . . . . A 23 ASN CB . 34570 1 196 . 1 . 1 23 23 ASN N N 15 124.1 0 . . . . . . A 23 ASN N . 34570 1 197 . 1 . 1 23 23 ASN ND2 N 15 112.4 0 . . . . . . A 23 ASN ND2 . 34570 1 198 . 1 . 1 24 24 VAL H H 1 9.29 0 . . . . . . A 24 VAL H . 34570 1 199 . 1 . 1 24 24 VAL HA H 1 4.10 0 . . . . . . A 24 VAL HA . 34570 1 200 . 1 . 1 24 24 VAL HB H 1 2.15 0 . . . . . . A 24 VAL HB . 34570 1 201 . 1 . 1 24 24 VAL HG11 H 1 0.85 0 . . . . . . A 24 VAL HG11 . 34570 1 202 . 1 . 1 24 24 VAL HG12 H 1 0.85 0 . . . . . . A 24 VAL HG12 . 34570 1 203 . 1 . 1 24 24 VAL HG13 H 1 0.85 0 . . . . . . A 24 VAL HG13 . 34570 1 204 . 1 . 1 24 24 VAL HG21 H 1 0.85 0 . . . . . . A 24 VAL HG21 . 34570 1 205 . 1 . 1 24 24 VAL HG22 H 1 0.85 0 . . . . . . A 24 VAL HG22 . 34570 1 206 . 1 . 1 24 24 VAL HG23 H 1 0.85 0 . . . . . . A 24 VAL HG23 . 34570 1 207 . 1 . 1 24 24 VAL CA C 13 61.9 0 . . . . . . A 24 VAL CA . 34570 1 208 . 1 . 1 24 24 VAL CB C 13 35.4 0 . . . . . . A 24 VAL CB . 34570 1 209 . 1 . 1 24 24 VAL N N 15 126.9 0 . . . . . . A 24 VAL N . 34570 1 210 . 1 . 1 25 25 LYS H H 1 9.26 0 . . . . . . A 25 LYS H . 34570 1 211 . 1 . 1 25 25 LYS HA H 1 4.88 0 . . . . . . A 25 LYS HA . 34570 1 212 . 1 . 1 25 25 LYS HB2 H 1 1.70 0 . . . . . . A 25 LYS HB2 . 34570 1 213 . 1 . 1 25 25 LYS HB3 H 1 1.70 0 . . . . . . A 25 LYS HB3 . 34570 1 214 . 1 . 1 25 25 LYS HG2 H 1 1.42 0 . . . . . . A 25 LYS HG2 . 34570 1 215 . 1 . 1 25 25 LYS HG3 H 1 1.42 0 . . . . . . A 25 LYS HG3 . 34570 1 216 . 1 . 1 25 25 LYS HE2 H 1 2.99 0 . . . . . . A 25 LYS HE2 . 34570 1 217 . 1 . 1 25 25 LYS HE3 H 1 2.99 0 . . . . . . A 25 LYS HE3 . 34570 1 218 . 1 . 1 25 25 LYS N N 15 130.3 0 . . . . . . A 25 LYS N . 34570 1 219 . 1 . 1 26 26 ALA H H 1 9.00 0 . . . . . . A 26 ALA H . 34570 1 220 . 1 . 1 26 26 ALA HA H 1 3.30 0 . . . . . . A 26 ALA HA . 34570 1 221 . 1 . 1 26 26 ALA HB1 H 1 1.15 0 . . . . . . A 26 ALA HB1 . 34570 1 222 . 1 . 1 26 26 ALA HB2 H 1 1.15 0 . . . . . . A 26 ALA HB2 . 34570 1 223 . 1 . 1 26 26 ALA HB3 H 1 1.15 0 . . . . . . A 26 ALA HB3 . 34570 1 224 . 1 . 1 26 26 ALA CA C 13 54.0 0 . . . . . . A 26 ALA CA . 34570 1 225 . 1 . 1 26 26 ALA CB C 13 17.8 0 . . . . . . A 26 ALA CB . 34570 1 226 . 1 . 1 26 26 ALA N N 15 124.2 0 . . . . . . A 26 ALA N . 34570 1 227 . 1 . 1 27 27 GLY H H 1 8.84 0 . . . . . . A 27 GLY H . 34570 1 228 . 1 . 1 27 27 GLY HA2 H 1 3.45 0 . . . . . . A 27 GLY HA2 . 34570 1 229 . 1 . 1 27 27 GLY HA3 H 1 4.46 0 . . . . . . A 27 GLY HA3 . 34570 1 230 . 1 . 1 27 27 GLY CA C 13 44.9 0 . . . . . . A 27 GLY CA . 34570 1 231 . 1 . 1 27 27 GLY N N 15 112.2 0 . . . . . . A 27 GLY N . 34570 1 232 . 1 . 1 28 28 ASP H H 1 8.57 0 . . . . . . A 28 ASP H . 34570 1 233 . 1 . 1 28 28 ASP HA H 1 4.46 0 . . . . . . A 28 ASP HA . 34570 1 234 . 1 . 1 28 28 ASP HB2 H 1 2.70 0 . . . . . . A 28 ASP HB2 . 34570 1 235 . 1 . 1 28 28 ASP HB3 H 1 2.27 0 . . . . . . A 28 ASP HB3 . 34570 1 236 . 1 . 1 28 28 ASP CA C 13 55.8 0 . . . . . . A 28 ASP CA . 34570 1 237 . 1 . 1 28 28 ASP CB C 13 41.6 0 . . . . . . A 28 ASP CB . 34570 1 238 . 1 . 1 28 28 ASP N N 15 122.1 0 . . . . . . A 28 ASP N . 34570 1 239 . 1 . 1 29 29 ILE H H 1 8.43 0 . . . . . . A 29 ILE H . 34570 1 240 . 1 . 1 29 29 ILE HA H 1 4.58 0 . . . . . . A 29 ILE HA . 34570 1 241 . 1 . 1 29 29 ILE HB H 1 1.92 0 . . . . . . A 29 ILE HB . 34570 1 242 . 1 . 1 29 29 ILE HG12 H 1 1.75 0 . . . . . . A 29 ILE HG12 . 34570 1 243 . 1 . 1 29 29 ILE HG13 H 1 1.34 0 . . . . . . A 29 ILE HG13 . 34570 1 244 . 1 . 1 29 29 ILE HG21 H 1 0.75 0 . . . . . . A 29 ILE HG21 . 34570 1 245 . 1 . 1 29 29 ILE HG22 H 1 0.75 0 . . . . . . A 29 ILE HG22 . 34570 1 246 . 1 . 1 29 29 ILE HG23 H 1 0.75 0 . . . . . . A 29 ILE HG23 . 34570 1 247 . 1 . 1 29 29 ILE HD11 H 1 0.80 0 . . . . . . A 29 ILE HD11 . 34570 1 248 . 1 . 1 29 29 ILE HD12 H 1 0.80 0 . . . . . . A 29 ILE HD12 . 34570 1 249 . 1 . 1 29 29 ILE HD13 H 1 0.80 0 . . . . . . A 29 ILE HD13 . 34570 1 250 . 1 . 1 29 29 ILE N N 15 120.4 0 . . . . . . A 29 ILE N . 34570 1 251 . 1 . 1 30 30 ILE H H 1 9.29 0 . . . . . . A 30 ILE H . 34570 1 252 . 1 . 1 30 30 ILE HA H 1 4.32 0 . . . . . . A 30 ILE HA . 34570 1 253 . 1 . 1 30 30 ILE HG12 H 1 1.37 0 . . . . . . A 30 ILE HG12 . 34570 1 254 . 1 . 1 30 30 ILE HG13 H 1 1.45 0 . . . . . . A 30 ILE HG13 . 34570 1 255 . 1 . 1 30 30 ILE HG21 H 1 0.29 0 . . . . . . A 30 ILE HG21 . 34570 1 256 . 1 . 1 30 30 ILE HG22 H 1 0.29 0 . . . . . . A 30 ILE HG22 . 34570 1 257 . 1 . 1 30 30 ILE HG23 H 1 0.29 0 . . . . . . A 30 ILE HG23 . 34570 1 258 . 1 . 1 30 30 ILE HD11 H 1 -0.08 0 . . . . . . A 30 ILE HD11 . 34570 1 259 . 1 . 1 30 30 ILE HD12 H 1 -0.08 0 . . . . . . A 30 ILE HD12 . 34570 1 260 . 1 . 1 30 30 ILE HD13 H 1 -0.08 0 . . . . . . A 30 ILE HD13 . 34570 1 261 . 1 . 1 30 30 ILE N N 15 128.44 0 . . . . . . A 30 ILE N . 34570 1 262 . 1 . 1 31 31 THR H H 1 9.13 0 . . . . . . A 31 THR H . 34570 1 263 . 1 . 1 31 31 THR HA H 1 4.60 0 . . . . . . A 31 THR HA . 34570 1 264 . 1 . 1 31 31 THR HB H 1 4.15 0 . . . . . . A 31 THR HB . 34570 1 265 . 1 . 1 31 31 THR HG21 H 1 1.13 0 . . . . . . A 31 THR HG21 . 34570 1 266 . 1 . 1 31 31 THR HG22 H 1 1.13 0 . . . . . . A 31 THR HG22 . 34570 1 267 . 1 . 1 31 31 THR HG23 H 1 1.13 0 . . . . . . A 31 THR HG23 . 34570 1 268 . 1 . 1 31 31 THR CA C 13 63.5 0 . . . . . . A 31 THR CA . 34570 1 269 . 1 . 1 31 31 THR CB C 13 69.0 0 . . . . . . A 31 THR CB . 34570 1 270 . 1 . 1 31 31 THR N N 15 124.1 0 . . . . . . A 31 THR N . 34570 1 271 . 1 . 1 32 32 VAL H H 1 9.31 0 . . . . . . A 32 VAL H . 34570 1 272 . 1 . 1 32 32 VAL HA H 1 4.00 0 . . . . . . A 32 VAL HA . 34570 1 273 . 1 . 1 32 32 VAL HB H 1 2.10 0 . . . . . . A 32 VAL HB . 34570 1 274 . 1 . 1 32 32 VAL HG11 H 1 1.22 0 . . . . . . A 32 VAL HG11 . 34570 1 275 . 1 . 1 32 32 VAL HG12 H 1 1.22 0 . . . . . . A 32 VAL HG12 . 34570 1 276 . 1 . 1 32 32 VAL HG13 H 1 1.22 0 . . . . . . A 32 VAL HG13 . 34570 1 277 . 1 . 1 32 32 VAL HG21 H 1 0.65 0 . . . . . . A 32 VAL HG21 . 34570 1 278 . 1 . 1 32 32 VAL HG22 H 1 0.65 0 . . . . . . A 32 VAL HG22 . 34570 1 279 . 1 . 1 32 32 VAL HG23 H 1 0.65 0 . . . . . . A 32 VAL HG23 . 34570 1 280 . 1 . 1 32 32 VAL CA C 13 64.6 0 . . . . . . A 32 VAL CA . 34570 1 281 . 1 . 1 32 32 VAL CB C 13 31.3 0 . . . . . . A 32 VAL CB . 34570 1 282 . 1 . 1 32 32 VAL N N 15 129.4 0 . . . . . . A 32 VAL N . 34570 1 283 . 1 . 1 33 33 LEU H H 1 9.04 0 . . . . . . A 33 LEU H . 34570 1 284 . 1 . 1 33 33 LEU HA H 1 4.41 0 . . . . . . A 33 LEU HA . 34570 1 285 . 1 . 1 33 33 LEU HB2 H 1 1.60 0 . . . . . . A 33 LEU HB2 . 34570 1 286 . 1 . 1 33 33 LEU HB3 H 1 1.60 0 . . . . . . A 33 LEU HB3 . 34570 1 287 . 1 . 1 33 33 LEU HG H 1 1.22 0 . . . . . . A 33 LEU HG . 34570 1 288 . 1 . 1 33 33 LEU HD11 H 1 0.81 0 . . . . . . A 33 LEU HD11 . 34570 1 289 . 1 . 1 33 33 LEU HD12 H 1 0.81 0 . . . . . . A 33 LEU HD12 . 34570 1 290 . 1 . 1 33 33 LEU HD13 H 1 0.81 0 . . . . . . A 33 LEU HD13 . 34570 1 291 . 1 . 1 33 33 LEU HD21 H 1 -0.05 0 . . . . . . A 33 LEU HD21 . 34570 1 292 . 1 . 1 33 33 LEU HD22 H 1 -0.05 0 . . . . . . A 33 LEU HD22 . 34570 1 293 . 1 . 1 33 33 LEU HD23 H 1 -0.05 0 . . . . . . A 33 LEU HD23 . 34570 1 294 . 1 . 1 33 33 LEU N N 15 128 0 . . . . . . A 33 LEU N . 34570 1 295 . 1 . 1 34 34 GLU H H 1 7.64 0 . . . . . . A 34 GLU H . 34570 1 296 . 1 . 1 34 34 GLU HA H 1 4.37 0 . . . . . . A 34 GLU HA . 34570 1 297 . 1 . 1 34 34 GLU HB2 H 1 1.75 0 . . . . . . A 34 GLU HB2 . 34570 1 298 . 1 . 1 34 34 GLU HB3 H 1 1.84 0 . . . . . . A 34 GLU HB3 . 34570 1 299 . 1 . 1 34 34 GLU HG2 H 1 2.25 0 . . . . . . A 34 GLU HG2 . 34570 1 300 . 1 . 1 34 34 GLU HG3 H 1 2.25 0 . . . . . . A 34 GLU HG3 . 34570 1 301 . 1 . 1 34 34 GLU CA C 13 55.3 0 . . . . . . A 34 GLU CA . 34570 1 302 . 1 . 1 34 34 GLU CB C 13 34.5 0 . . . . . . A 34 GLU CB . 34570 1 303 . 1 . 1 34 34 GLU N N 15 114.3 0 . . . . . . A 34 GLU N . 34570 1 304 . 1 . 1 35 35 GLN H H 1 8.39 0 . . . . . . A 35 GLN H . 34570 1 305 . 1 . 1 35 35 GLN HA H 1 3.05 0 . . . . . . A 35 GLN HA . 34570 1 306 . 1 . 1 35 35 GLN HB2 H 1 1.22 0 . . . . . . A 35 GLN HB2 . 34570 1 307 . 1 . 1 35 35 GLN HB3 H 1 1.22 0 . . . . . . A 35 GLN HB3 . 34570 1 308 . 1 . 1 35 35 GLN HG2 H 1 2.02 0 . . . . . . A 35 GLN HG2 . 34570 1 309 . 1 . 1 35 35 GLN HG3 H 1 2.02 0 . . . . . . A 35 GLN HG3 . 34570 1 310 . 1 . 1 35 35 GLN HE21 H 1 6.65 0 . . . . . . A 35 GLN HE21 . 34570 1 311 . 1 . 1 35 35 GLN HE22 H 1 6.27 0 . . . . . . A 35 GLN HE22 . 34570 1 312 . 1 . 1 35 35 GLN CA C 13 53.7 0 . . . . . . A 35 GLN CA . 34570 1 313 . 1 . 1 35 35 GLN CB C 13 29.6 0 . . . . . . A 35 GLN CB . 34570 1 314 . 1 . 1 35 35 GLN N N 15 122.5 0 . . . . . . A 35 GLN N . 34570 1 315 . 1 . 1 35 35 GLN NE2 N 15 111.5 0 . . . . . . A 35 GLN NE2 . 34570 1 316 . 1 . 1 36 36 HIS H H 1 6.95 0 . . . . . . A 36 HIS H . 34570 1 317 . 1 . 1 36 36 HIS HA H 1 4.88 0 . . . . . . A 36 HIS HA . 34570 1 318 . 1 . 1 36 36 HIS HB2 H 1 3.31 0 . . . . . . A 36 HIS HB2 . 34570 1 319 . 1 . 1 36 36 HIS HB3 H 1 3.28 0 . . . . . . A 36 HIS HB3 . 34570 1 320 . 1 . 1 36 36 HIS CA C 13 55.1 0 . . . . . . A 36 HIS CA . 34570 1 321 . 1 . 1 36 36 HIS CB C 13 32.6 0 . . . . . . A 36 HIS CB . 34570 1 322 . 1 . 1 36 36 HIS N N 15 121.2 0 . . . . . . A 36 HIS N . 34570 1 323 . 1 . 1 37 37 PRO HA H 1 4.54 0 . . . . . . A 37 PRO HA . 34570 1 324 . 1 . 1 37 37 PRO HB2 H 1 2.09 0 . . . . . . A 37 PRO HB2 . 34570 1 325 . 1 . 1 37 37 PRO HB3 H 1 2.09 0 . . . . . . A 37 PRO HB3 . 34570 1 326 . 1 . 1 37 37 PRO CA C 13 64.8 0 . . . . . . A 37 PRO CA . 34570 1 327 . 1 . 1 37 37 PRO CB C 13 32.0 0 . . . . . . A 37 PRO CB . 34570 1 328 . 1 . 1 38 38 ASP H H 1 8.58 0 . . . . . . A 38 ASP H . 34570 1 329 . 1 . 1 38 38 ASP HA H 1 4.52 0 . . . . . . A 38 ASP HA . 34570 1 330 . 1 . 1 38 38 ASP HB2 H 1 2.96 0 . . . . . . A 38 ASP HB2 . 34570 1 331 . 1 . 1 38 38 ASP HB3 H 1 2.68 0 . . . . . . A 38 ASP HB3 . 34570 1 332 . 1 . 1 38 38 ASP CA C 13 54.0 0 . . . . . . A 38 ASP CA . 34570 1 333 . 1 . 1 38 38 ASP CB C 13 39.8 0 . . . . . . A 38 ASP CB . 34570 1 334 . 1 . 1 38 38 ASP N N 15 117.7 0 . . . . . . A 38 ASP N . 34570 1 335 . 1 . 1 39 39 GLY H H 1 8.25 0 . . . . . . A 39 GLY H . 34570 1 336 . 1 . 1 39 39 GLY HA2 H 1 3.63 0 . . . . . . A 39 GLY HA2 . 34570 1 337 . 1 . 1 39 39 GLY HA3 H 1 4.17 0 . . . . . . A 39 GLY HA3 . 34570 1 338 . 1 . 1 39 39 GLY CA C 13 45.4 0 . . . . . . A 39 GLY CA . 34570 1 339 . 1 . 1 39 39 GLY N N 15 107 0 . . . . . . A 39 GLY N . 34570 1 340 . 1 . 1 40 40 ARG H H 1 8.23 0 . . . . . . A 40 ARG H . 34570 1 341 . 1 . 1 40 40 ARG HA H 1 4.53 0 . . . . . . A 40 ARG HA . 34570 1 342 . 1 . 1 40 40 ARG HB2 H 1 1.42 0 . . . . . . A 40 ARG HB2 . 34570 1 343 . 1 . 1 40 40 ARG HB3 H 1 1.42 0 . . . . . . A 40 ARG HB3 . 34570 1 344 . 1 . 1 40 40 ARG HG2 H 1 1.92 0 . . . . . . A 40 ARG HG2 . 34570 1 345 . 1 . 1 40 40 ARG HG3 H 1 1.80 0 . . . . . . A 40 ARG HG3 . 34570 1 346 . 1 . 1 40 40 ARG HD2 H 1 2.90 0 . . . . . . A 40 ARG HD2 . 34570 1 347 . 1 . 1 40 40 ARG HD3 H 1 2.90 0 . . . . . . A 40 ARG HD3 . 34570 1 348 . 1 . 1 40 40 ARG CA C 13 55.5 0 . . . . . . A 40 ARG CA . 34570 1 349 . 1 . 1 40 40 ARG CB C 13 29.1 0 . . . . . . A 40 ARG CB . 34570 1 350 . 1 . 1 40 40 ARG N N 15 123.5 0 . . . . . . A 40 ARG N . 34570 1 351 . 1 . 1 41 41 TRP H H 1 8.37 0 . . . . . . A 41 TRP H . 34570 1 352 . 1 . 1 41 41 TRP HA H 1 5.19 0 . . . . . . A 41 TRP HA . 34570 1 353 . 1 . 1 41 41 TRP HB2 H 1 2.95 0 . . . . . . A 41 TRP HB2 . 34570 1 354 . 1 . 1 41 41 TRP HB3 H 1 2.00 0 . . . . . . A 41 TRP HB3 . 34570 1 355 . 1 . 1 41 41 TRP HD1 H 1 7 0 . . . . . . A 41 TRP HD1 . 34570 1 356 . 1 . 1 41 41 TRP HE1 H 1 10.08 0 . . . . . . A 41 TRP HE1 . 34570 1 357 . 1 . 1 41 41 TRP HE3 H 1 7.16 0 . . . . . . A 41 TRP HE3 . 34570 1 358 . 1 . 1 41 41 TRP HZ2 H 1 7.23 0 . . . . . . A 41 TRP HZ2 . 34570 1 359 . 1 . 1 41 41 TRP HZ3 H 1 6.86 0 . . . . . . A 41 TRP HZ3 . 34570 1 360 . 1 . 1 41 41 TRP HH2 H 1 7.41 0 . . . . . . A 41 TRP HH2 . 34570 1 361 . 1 . 1 41 41 TRP CA C 13 54.4 0 . . . . . . A 41 TRP CA . 34570 1 362 . 1 . 1 41 41 TRP CB C 13 31.8 0 . . . . . . A 41 TRP CB . 34570 1 363 . 1 . 1 41 41 TRP N N 15 126.8 0 . . . . . . A 41 TRP N . 34570 1 364 . 1 . 1 41 41 TRP NE1 N 15 127.5 0.4 . . . . . . A 41 TRP NE1 . 34570 1 365 . 1 . 1 42 42 LYS H H 1 8.83 0 . . . . . . A 42 LYS H . 34570 1 366 . 1 . 1 42 42 LYS HA H 1 4.75 0 . . . . . . A 42 LYS HA . 34570 1 367 . 1 . 1 42 42 LYS HB2 H 1 1.52 0 . . . . . . A 42 LYS HB2 . 34570 1 368 . 1 . 1 42 42 LYS HB3 H 1 1.52 0 . . . . . . A 42 LYS HB3 . 34570 1 369 . 1 . 1 42 42 LYS N N 15 120.5 0 . . . . . . A 42 LYS N . 34570 1 370 . 1 . 1 43 43 GLY H H 1 9.68 0 . . . . . . A 43 GLY H . 34570 1 371 . 1 . 1 43 43 GLY HA2 H 1 3.67 0 . . . . . . A 43 GLY HA2 . 34570 1 372 . 1 . 1 43 43 GLY HA3 H 1 5.35 0 . . . . . . A 43 GLY HA3 . 34570 1 373 . 1 . 1 43 43 GLY CA C 13 45.4 0 . . . . . . A 43 GLY CA . 34570 1 374 . 1 . 1 43 43 GLY N N 15 114.2 0 . . . . . . A 43 GLY N . 34570 1 375 . 1 . 1 44 44 CYS H H 1 8.96 0 . . . . . . A 44 CYS H . 34570 1 376 . 1 . 1 44 44 CYS HA H 1 5.81 0 . . . . . . A 44 CYS HA . 34570 1 377 . 1 . 1 44 44 CYS HB2 H 1 2.74 0 . . . . . . A 44 CYS HB2 . 34570 1 378 . 1 . 1 44 44 CYS HB3 H 1 2.74 0 . . . . . . A 44 CYS HB3 . 34570 1 379 . 1 . 1 44 44 CYS CA C 13 55.2 0 . . . . . . A 44 CYS CA . 34570 1 380 . 1 . 1 44 44 CYS CB C 13 30.7 0 . . . . . . A 44 CYS CB . 34570 1 381 . 1 . 1 44 44 CYS N N 15 116.8 0 . . . . . . A 44 CYS N . 34570 1 382 . 1 . 1 45 45 ILE H H 1 9.23 0 . . . . . . A 45 ILE H . 34570 1 383 . 1 . 1 45 45 ILE HA H 1 4.47 0 . . . . . . A 45 ILE HA . 34570 1 384 . 1 . 1 45 45 ILE HG21 H 1 0.88 0 . . . . . . A 45 ILE HG21 . 34570 1 385 . 1 . 1 45 45 ILE HG22 H 1 0.88 0 . . . . . . A 45 ILE HG22 . 34570 1 386 . 1 . 1 45 45 ILE HG23 H 1 0.88 0 . . . . . . A 45 ILE HG23 . 34570 1 387 . 1 . 1 45 45 ILE HD11 H 1 0.88 0 . . . . . . A 45 ILE HD11 . 34570 1 388 . 1 . 1 45 45 ILE HD12 H 1 0.88 0 . . . . . . A 45 ILE HD12 . 34570 1 389 . 1 . 1 45 45 ILE HD13 H 1 0.88 0 . . . . . . A 45 ILE HD13 . 34570 1 390 . 1 . 1 45 45 ILE N N 15 121.9 0 . . . . . . A 45 ILE N . 34570 1 391 . 1 . 1 46 46 HIS H H 1 9.13 0 . . . . . . A 46 HIS H . 34570 1 392 . 1 . 1 46 46 HIS HA H 1 5.00 0 . . . . . . A 46 HIS HA . 34570 1 393 . 1 . 1 46 46 HIS HB2 H 1 3.08 0 . . . . . . A 46 HIS HB2 . 34570 1 394 . 1 . 1 46 46 HIS HB3 H 1 3.08 0 . . . . . . A 46 HIS HB3 . 34570 1 395 . 1 . 1 46 46 HIS CA C 13 55.4 0 . . . . . . A 46 HIS CA . 34570 1 396 . 1 . 1 46 46 HIS CB C 13 29.7 0 . . . . . . A 46 HIS CB . 34570 1 397 . 1 . 1 46 46 HIS N N 15 127.3 0 . . . . . . A 46 HIS N . 34570 1 398 . 1 . 1 47 47 ASP H H 1 8.34 0 . . . . . . A 47 ASP H . 34570 1 399 . 1 . 1 47 47 ASP HA H 1 4.69 0 . . . . . . A 47 ASP HA . 34570 1 400 . 1 . 1 47 47 ASP HB2 H 1 3.06 0 . . . . . . A 47 ASP HB2 . 34570 1 401 . 1 . 1 47 47 ASP HB3 H 1 2.42 0 . . . . . . A 47 ASP HB3 . 34570 1 402 . 1 . 1 47 47 ASP CA C 13 53.0 0 . . . . . . A 47 ASP CA . 34570 1 403 . 1 . 1 47 47 ASP CB C 13 42.5 0 . . . . . . A 47 ASP CB . 34570 1 404 . 1 . 1 47 47 ASP N N 15 127.8 0 . . . . . . A 47 ASP N . 34570 1 405 . 1 . 1 48 48 ASN H H 1 8.94 0 . . . . . . A 48 ASN H . 34570 1 406 . 1 . 1 48 48 ASN HA H 1 4.40 0 . . . . . . A 48 ASN HA . 34570 1 407 . 1 . 1 48 48 ASN HB2 H 1 2.86 0 . . . . . . A 48 ASN HB2 . 34570 1 408 . 1 . 1 48 48 ASN HB3 H 1 2.86 0 . . . . . . A 48 ASN HB3 . 34570 1 409 . 1 . 1 48 48 ASN HD21 H 1 7.7 0 . . . . . . A 48 ASN HD21 . 34570 1 410 . 1 . 1 48 48 ASN HD22 H 1 7.03 0 . . . . . . A 48 ASN HD22 . 34570 1 411 . 1 . 1 48 48 ASN CA C 13 55.3 0 . . . . . . A 48 ASN CA . 34570 1 412 . 1 . 1 48 48 ASN CB C 13 38.6 0 . . . . . . A 48 ASN CB . 34570 1 413 . 1 . 1 48 48 ASN N N 15 123.8 0 . . . . . . A 48 ASN N . 34570 1 414 . 1 . 1 48 48 ASN ND2 N 15 112.6 0 . . . . . . A 48 ASN ND2 . 34570 1 415 . 1 . 1 49 49 ARG H H 1 8.66 0 . . . . . . A 49 ARG H . 34570 1 416 . 1 . 1 49 49 ARG HA H 1 4.25 0 . . . . . . A 49 ARG HA . 34570 1 417 . 1 . 1 49 49 ARG HB2 H 1 1.99 0 . . . . . . A 49 ARG HB2 . 34570 1 418 . 1 . 1 49 49 ARG HB3 H 1 1.99 0 . . . . . . A 49 ARG HB3 . 34570 1 419 . 1 . 1 49 49 ARG HG2 H 1 1.66 0 . . . . . . A 49 ARG HG2 . 34570 1 420 . 1 . 1 49 49 ARG HG3 H 1 1.66 0 . . . . . . A 49 ARG HG3 . 34570 1 421 . 1 . 1 49 49 ARG HD2 H 1 3.25 0 . . . . . . A 49 ARG HD2 . 34570 1 422 . 1 . 1 49 49 ARG HD3 H 1 3.25 0 . . . . . . A 49 ARG HD3 . 34570 1 423 . 1 . 1 49 49 ARG CA C 13 58.6 0 . . . . . . A 49 ARG CA . 34570 1 424 . 1 . 1 49 49 ARG CB C 13 30.4 0 . . . . . . A 49 ARG CB . 34570 1 425 . 1 . 1 49 49 ARG N N 15 118.8 0 . . . . . . A 49 ARG N . 34570 1 426 . 1 . 1 50 50 THR H H 1 7.57 0 . . . . . . A 50 THR H . 34570 1 427 . 1 . 1 50 50 THR HA H 1 4.33 0 . . . . . . A 50 THR HA . 34570 1 428 . 1 . 1 50 50 THR HB H 1 4.31 0 . . . . . . A 50 THR HB . 34570 1 429 . 1 . 1 50 50 THR HG21 H 1 1.168 0 . . . . . . A 50 THR HG21 . 34570 1 430 . 1 . 1 50 50 THR HG22 H 1 1.168 0 . . . . . . A 50 THR HG22 . 34570 1 431 . 1 . 1 50 50 THR HG23 H 1 1.168 0 . . . . . . A 50 THR HG23 . 34570 1 432 . 1 . 1 50 50 THR CA C 13 61.5 0 . . . . . . A 50 THR CA . 34570 1 433 . 1 . 1 50 50 THR CB C 13 70.6 0 . . . . . . A 50 THR CB . 34570 1 434 . 1 . 1 50 50 THR N N 15 105.8 0 . . . . . . A 50 THR N . 34570 1 435 . 1 . 1 51 51 GLY H H 1 8.16 0 . . . . . . A 51 GLY H . 34570 1 436 . 1 . 1 51 51 GLY HA2 H 1 3.62 0 . . . . . . A 51 GLY HA2 . 34570 1 437 . 1 . 1 51 51 GLY HA3 H 1 4.20 0 . . . . . . A 51 GLY HA3 . 34570 1 438 . 1 . 1 51 51 GLY CA C 13 45.7 0 . . . . . . A 51 GLY CA . 34570 1 439 . 1 . 1 51 51 GLY N N 15 110.2 0 . . . . . . A 51 GLY N . 34570 1 440 . 1 . 1 52 52 ASN H H 1 7.68 0 . . . . . . A 52 ASN H . 34570 1 441 . 1 . 1 52 52 ASN HA H 1 4.82 0 . . . . . . A 52 ASN HA . 34570 1 442 . 1 . 1 52 52 ASN HB2 H 1 2.65 0 . . . . . . A 52 ASN HB2 . 34570 1 443 . 1 . 1 52 52 ASN HB3 H 1 2.65 0 . . . . . . A 52 ASN HB3 . 34570 1 444 . 1 . 1 52 52 ASN HD21 H 1 7.35 0 . . . . . . A 52 ASN HD21 . 34570 1 445 . 1 . 1 52 52 ASN HD22 H 1 6.97 0 . . . . . . A 52 ASN HD22 . 34570 1 446 . 1 . 1 52 52 ASN CA C 13 52.4 0 . . . . . . A 52 ASN CA . 34570 1 447 . 1 . 1 52 52 ASN CB C 13 40.3 0 . . . . . . A 52 ASN CB . 34570 1 448 . 1 . 1 52 52 ASN N N 15 117.1 0 . . . . . . A 52 ASN N . 34570 1 449 . 1 . 1 52 52 ASN ND2 N 15 111.8 0 . . . . . . A 52 ASN ND2 . 34570 1 450 . 1 . 1 53 53 ASP H H 1 8.51 0 . . . . . . A 53 ASP H . 34570 1 451 . 1 . 1 53 53 ASP HA H 1 5.35 0 . . . . . . A 53 ASP HA . 34570 1 452 . 1 . 1 53 53 ASP HB2 H 1 2.47 0 . . . . . . A 53 ASP HB2 . 34570 1 453 . 1 . 1 53 53 ASP HB3 H 1 2.47 0 . . . . . . A 53 ASP HB3 . 34570 1 454 . 1 . 1 53 53 ASP CA C 13 54.0 0 . . . . . . A 53 ASP CA . 34570 1 455 . 1 . 1 53 53 ASP CB C 13 43.2 0 . . . . . . A 53 ASP CB . 34570 1 456 . 1 . 1 53 53 ASP N N 15 120.4 0 . . . . . . A 53 ASP N . 34570 1 457 . 1 . 1 54 54 ARG H H 1 8.81 0 . . . . . . A 54 ARG H . 34570 1 458 . 1 . 1 54 54 ARG HA H 1 4.69 0 . . . . . . A 54 ARG HA . 34570 1 459 . 1 . 1 54 54 ARG HB2 H 1 1.73 0 . . . . . . A 54 ARG HB2 . 34570 1 460 . 1 . 1 54 54 ARG HB3 H 1 1.73 0 . . . . . . A 54 ARG HB3 . 34570 1 461 . 1 . 1 54 54 ARG HD2 H 1 3.32 0 . . . . . . A 54 ARG HD2 . 34570 1 462 . 1 . 1 54 54 ARG HD3 H 1 3.32 0 . . . . . . A 54 ARG HD3 . 34570 1 463 . 1 . 1 54 54 ARG CA C 13 55.6 0 . . . . . . A 54 ARG CA . 34570 1 464 . 1 . 1 54 54 ARG CB C 13 32.7 0 . . . . . . A 54 ARG CB . 34570 1 465 . 1 . 1 54 54 ARG N N 15 122.6 0 . . . . . . A 54 ARG N . 34570 1 466 . 1 . 1 55 55 VAL H H 1 8.59 0 . . . . . . A 55 VAL H . 34570 1 467 . 1 . 1 55 55 VAL HA H 1 5.32 0 . . . . . . A 55 VAL HA . 34570 1 468 . 1 . 1 55 55 VAL HB H 1 1.89 0 . . . . . . A 55 VAL HB . 34570 1 469 . 1 . 1 55 55 VAL HG11 H 1 0.86 0 . . . . . . A 55 VAL HG11 . 34570 1 470 . 1 . 1 55 55 VAL HG12 H 1 0.86 0 . . . . . . A 55 VAL HG12 . 34570 1 471 . 1 . 1 55 55 VAL HG13 H 1 0.86 0 . . . . . . A 55 VAL HG13 . 34570 1 472 . 1 . 1 55 55 VAL HG21 H 1 0.37 0 . . . . . . A 55 VAL HG21 . 34570 1 473 . 1 . 1 55 55 VAL HG22 H 1 0.37 0 . . . . . . A 55 VAL HG22 . 34570 1 474 . 1 . 1 55 55 VAL HG23 H 1 0.37 0 . . . . . . A 55 VAL HG23 . 34570 1 475 . 1 . 1 55 55 VAL CA C 13 59.8 0 . . . . . . A 55 VAL CA . 34570 1 476 . 1 . 1 55 55 VAL CB C 13 35.4 0 . . . . . . A 55 VAL CB . 34570 1 477 . 1 . 1 55 55 VAL N N 15 120.6 0 . . . . . . A 55 VAL N . 34570 1 478 . 1 . 1 56 56 GLY H H 1 8.67 0 . . . . . . A 56 GLY H . 34570 1 479 . 1 . 1 56 56 GLY HA2 H 1 4.08 0 . . . . . . A 56 GLY HA2 . 34570 1 480 . 1 . 1 56 56 GLY HA3 H 1 4.08 0 . . . . . . A 56 GLY HA3 . 34570 1 481 . 1 . 1 56 56 GLY CA C 13 45.5 0 . . . . . . A 56 GLY CA . 34570 1 482 . 1 . 1 56 56 GLY N N 15 111.2 0 . . . . . . A 56 GLY N . 34570 1 483 . 1 . 1 57 57 TYR H H 1 8.93 0 . . . . . . A 57 TYR H . 34570 1 484 . 1 . 1 57 57 TYR HA H 1 5.97 0 . . . . . . A 57 TYR HA . 34570 1 485 . 1 . 1 57 57 TYR HB2 H 1 2.80 0 . . . . . . A 57 TYR HB2 . 34570 1 486 . 1 . 1 57 57 TYR HB3 H 1 2.80 0 . . . . . . A 57 TYR HB3 . 34570 1 487 . 1 . 1 57 57 TYR CA C 13 58.1 0 . . . . . . A 57 TYR CA . 34570 1 488 . 1 . 1 57 57 TYR CB C 13 40.6 0 . . . . . . A 57 TYR CB . 34570 1 489 . 1 . 1 57 57 TYR N N 15 119.8 0 . . . . . . A 57 TYR N . 34570 1 490 . 1 . 1 58 58 PHE H H 1 9.61 0 . . . . . . A 58 PHE H . 34570 1 491 . 1 . 1 58 58 PHE HA H 1 5.04 0 . . . . . . A 58 PHE HA . 34570 1 492 . 1 . 1 58 58 PHE HB2 H 1 3.02 0 . . . . . . A 58 PHE HB2 . 34570 1 493 . 1 . 1 58 58 PHE HB3 H 1 2.63 0 . . . . . . A 58 PHE HB3 . 34570 1 494 . 1 . 1 58 58 PHE HD1 H 1 7.59 0 . . . . . . A 58 PHE HD1 . 34570 1 495 . 1 . 1 58 58 PHE HD2 H 1 7.59 0 . . . . . . A 58 PHE HD2 . 34570 1 496 . 1 . 1 58 58 PHE HE1 H 1 7.75 0 . . . . . . A 58 PHE HE1 . 34570 1 497 . 1 . 1 58 58 PHE HE2 H 1 7.75 0 . . . . . . A 58 PHE HE2 . 34570 1 498 . 1 . 1 58 58 PHE CA C 13 55.0 0 . . . . . . A 58 PHE CA . 34570 1 499 . 1 . 1 58 58 PHE CB C 13 39.6 0 . . . . . . A 58 PHE CB . 34570 1 500 . 1 . 1 58 58 PHE N N 15 119.5 0 . . . . . . A 58 PHE N . 34570 1 501 . 1 . 1 60 60 SER HA H 1 4.08 0 . . . . . . A 60 SER HA . 34570 1 502 . 1 . 1 60 60 SER HB2 H 1 3.87 0 . . . . . . A 60 SER HB2 . 34570 1 503 . 1 . 1 60 60 SER HB3 H 1 3.87 0 . . . . . . A 60 SER HB3 . 34570 1 504 . 1 . 1 60 60 SER CA C 13 60.3 0 . . . . . . A 60 SER CA . 34570 1 505 . 1 . 1 60 60 SER CB C 13 60.0 0 . . . . . . A 60 SER CB . 34570 1 506 . 1 . 1 61 61 SER H H 1 7.56 0 . . . . . . A 61 SER H . 34570 1 507 . 1 . 1 61 61 SER HA H 1 4.11 0 . . . . . . A 61 SER HA . 34570 1 508 . 1 . 1 61 61 SER HB2 H 1 3.95 0 . . . . . . A 61 SER HB2 . 34570 1 509 . 1 . 1 61 61 SER HB3 H 1 3.75 0 . . . . . . A 61 SER HB3 . 34570 1 510 . 1 . 1 61 61 SER CA C 13 59.1 0 . . . . . . A 61 SER CA . 34570 1 511 . 1 . 1 61 61 SER CB C 13 62.7 0 . . . . . . A 61 SER CB . 34570 1 512 . 1 . 1 61 61 SER N N 15 114.9 0 . . . . . . A 61 SER N . 34570 1 513 . 1 . 1 62 62 LEU H H 1 7.78 0 . . . . . . A 62 LEU H . 34570 1 514 . 1 . 1 62 62 LEU HA H 1 4.23 0 . . . . . . A 62 LEU HA . 34570 1 515 . 1 . 1 62 62 LEU HB2 H 1 2.06 0 . . . . . . A 62 LEU HB2 . 34570 1 516 . 1 . 1 62 62 LEU HB3 H 1 1.75 0 . . . . . . A 62 LEU HB3 . 34570 1 517 . 1 . 1 62 62 LEU HG H 1 1.75 0 . . . . . . A 62 LEU HG . 34570 1 518 . 1 . 1 62 62 LEU HD11 H 1 0.84 0 . . . . . . A 62 LEU HD11 . 34570 1 519 . 1 . 1 62 62 LEU HD12 H 1 0.84 0 . . . . . . A 62 LEU HD12 . 34570 1 520 . 1 . 1 62 62 LEU HD13 H 1 0.84 0 . . . . . . A 62 LEU HD13 . 34570 1 521 . 1 . 1 62 62 LEU HD21 H 1 0.84 0 . . . . . . A 62 LEU HD21 . 34570 1 522 . 1 . 1 62 62 LEU HD22 H 1 0.84 0 . . . . . . A 62 LEU HD22 . 34570 1 523 . 1 . 1 62 62 LEU HD23 H 1 0.84 0 . . . . . . A 62 LEU HD23 . 34570 1 524 . 1 . 1 62 62 LEU N N 15 120.2 0 . . . . . . A 62 LEU N . 34570 1 525 . 1 . 1 63 63 GLY H H 1 7.74 0 . . . . . . A 63 GLY H . 34570 1 526 . 1 . 1 63 63 GLY HA2 H 1 3.31 0 . . . . . . A 63 GLY HA2 . 34570 1 527 . 1 . 1 63 63 GLY HA3 H 1 4.69 0 . . . . . . A 63 GLY HA3 . 34570 1 528 . 1 . 1 63 63 GLY CA C 13 44.8 0 . . . . . . A 63 GLY CA . 34570 1 529 . 1 . 1 63 63 GLY N N 15 103.1 0 . . . . . . A 63 GLY N . 34570 1 530 . 1 . 1 64 64 GLU H H 1 8.73 0 . . . . . . A 64 GLU H . 34570 1 531 . 1 . 1 64 64 GLU HA H 1 4.71 0 . . . . . . A 64 GLU HA . 34570 1 532 . 1 . 1 64 64 GLU HB2 H 1 1.99 0 . . . . . . A 64 GLU HB2 . 34570 1 533 . 1 . 1 64 64 GLU HB3 H 1 1.99 0 . . . . . . A 64 GLU HB3 . 34570 1 534 . 1 . 1 64 64 GLU HG2 H 1 2.31 0 . . . . . . A 64 GLU HG2 . 34570 1 535 . 1 . 1 64 64 GLU HG3 H 1 2.31 0 . . . . . . A 64 GLU HG3 . 34570 1 536 . 1 . 1 64 64 GLU CA C 13 54.0 0 . . . . . . A 64 GLU CA . 34570 1 537 . 1 . 1 64 64 GLU CB C 13 32.3 0 . . . . . . A 64 GLU CB . 34570 1 538 . 1 . 1 64 64 GLU N N 15 122.5 0 . . . . . . A 64 GLU N . 34570 1 539 . 1 . 1 65 65 ALA H H 1 8.75 0 . . . . . . A 65 ALA H . 34570 1 540 . 1 . 1 65 65 ALA HA H 1 4.49 0 . . . . . . A 65 ALA HA . 34570 1 541 . 1 . 1 65 65 ALA HB1 H 1 1.45 0 . . . . . . A 65 ALA HB1 . 34570 1 542 . 1 . 1 65 65 ALA HB2 H 1 1.45 0 . . . . . . A 65 ALA HB2 . 34570 1 543 . 1 . 1 65 65 ALA HB3 H 1 1.45 0 . . . . . . A 65 ALA HB3 . 34570 1 544 . 1 . 1 65 65 ALA CA C 13 53.2 0 . . . . . . A 65 ALA CA . 34570 1 545 . 1 . 1 65 65 ALA CB C 13 19.0 0 . . . . . . A 65 ALA CB . 34570 1 546 . 1 . 1 65 65 ALA N N 15 125.8 0 . . . . . . A 65 ALA N . 34570 1 547 . 1 . 1 66 66 ILE H H 1 8.45 0 . . . . . . A 66 ILE H . 34570 1 548 . 1 . 1 66 66 ILE HA H 1 4.15 0 . . . . . . A 66 ILE HA . 34570 1 549 . 1 . 1 66 66 ILE HB H 1 1.83 0 . . . . . . A 66 ILE HB . 34570 1 550 . 1 . 1 66 66 ILE HG12 H 1 1.83 0 . . . . . . A 66 ILE HG12 . 34570 1 551 . 1 . 1 66 66 ILE HG13 H 1 1.83 0 . . . . . . A 66 ILE HG13 . 34570 1 552 . 1 . 1 66 66 ILE HG21 H 1 0.94 0 . . . . . . A 66 ILE HG21 . 34570 1 553 . 1 . 1 66 66 ILE HG22 H 1 0.94 0 . . . . . . A 66 ILE HG22 . 34570 1 554 . 1 . 1 66 66 ILE HG23 H 1 0.94 0 . . . . . . A 66 ILE HG23 . 34570 1 555 . 1 . 1 66 66 ILE HD11 H 1 0.94 0 . . . . . . A 66 ILE HD11 . 34570 1 556 . 1 . 1 66 66 ILE HD12 H 1 0.94 0 . . . . . . A 66 ILE HD12 . 34570 1 557 . 1 . 1 66 66 ILE HD13 H 1 0.94 0 . . . . . . A 66 ILE HD13 . 34570 1 558 . 1 . 1 66 66 ILE N N 15 121.9 0 . . . . . . A 66 ILE N . 34570 1 559 . 1 . 1 67 67 VAL H H 1 7.78 0 . . . . . . A 67 VAL H . 34570 1 560 . 1 . 1 67 67 VAL HA H 1 4.13 0 . . . . . . A 67 VAL HA . 34570 1 561 . 1 . 1 67 67 VAL HB H 1 2.08 0 . . . . . . A 67 VAL HB . 34570 1 562 . 1 . 1 67 67 VAL HG11 H 1 0.90 0 . . . . . . A 67 VAL HG11 . 34570 1 563 . 1 . 1 67 67 VAL HG12 H 1 0.90 0 . . . . . . A 67 VAL HG12 . 34570 1 564 . 1 . 1 67 67 VAL HG13 H 1 0.90 0 . . . . . . A 67 VAL HG13 . 34570 1 565 . 1 . 1 67 67 VAL HG21 H 1 0.90 0 . . . . . . A 67 VAL HG21 . 34570 1 566 . 1 . 1 67 67 VAL HG22 H 1 0.90 0 . . . . . . A 67 VAL HG22 . 34570 1 567 . 1 . 1 67 67 VAL HG23 H 1 0.90 0 . . . . . . A 67 VAL HG23 . 34570 1 568 . 1 . 1 67 67 VAL CA C 13 63.5 0 . . . . . . A 67 VAL CA . 34570 1 569 . 1 . 1 67 67 VAL CB C 13 33.6 0 . . . . . . A 67 VAL CB . 34570 1 570 . 1 . 1 67 67 VAL N N 15 128.6 0 . . . . . . A 67 VAL N . 34570 1 stop_ save_