data_30436 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30436 _Entry.Title ; Solution structure of SH3 domain from Shank1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-13 _Entry.Accession_date 2018-03-13 _Entry.Last_release_date 2018-04-16 _Entry.Original_release_date 2018-04-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30436 stop_ 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 H. Ishida H. . . . 30436 2 H. Vogel H. J. . . 30436 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PROTEIN BINDING' . 30436 PSD . 30436 'postsynaptic density' . 30436 'scaffold protein' . 30436 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30436 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 174 30436 '15N chemical shifts' 58 30436 '1H chemical shifts' 58 30436 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 . . 2019-05-03 2018-03-13 update BMRB 'update entry citation' 30436 1 . . 2018-08-07 2018-03-13 original author 'original release' 30436 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6CPI . 30436 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30436 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30058071 _Citation.Full_citation . _Citation.Title ; Solution structures of the SH3 domains from Shank scaffold proteins and their interactions with Cav1.3 calcium channels ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full 'FEBS letters' _Citation.Journal_volume 592 _Citation.Journal_issue 16 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1873-3468 _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 2786 _Citation.Page_last 2797 _Citation.Year 2018 _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 Hiroaki Ishida H. . . . 30436 1 2 Anton Skorobogatov A. . . . 30436 1 3 Aaron Yamniuk A. P. . . 30436 1 4 Hans Vogel H. J. . . 30436 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30436 _Assembly.ID 1 _Assembly.Name 'SH3 and multiple ankyrin repeat domains protein 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 entity_1 1 $entity_1 A A yes . . . . . . 30436 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30436 _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 ; MVPGRSFMAVKSYQAQAEGE ISLSKGEKIKVLSIGEGGFW EGQVKGRVGWFPSDCLEEVA N ; _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 61 _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 6626.528 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID SSTRIP na 30436 1 Shank1 na 30436 1 'Somatostatin receptor-interacting protein' na 30436 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 1 553 MET . 30436 1 2 554 VAL . 30436 1 3 555 PRO . 30436 1 4 556 GLY . 30436 1 5 557 ARG . 30436 1 6 558 SER . 30436 1 7 559 PHE . 30436 1 8 560 MET . 30436 1 9 561 ALA . 30436 1 10 562 VAL . 30436 1 11 563 LYS . 30436 1 12 564 SER . 30436 1 13 565 TYR . 30436 1 14 566 GLN . 30436 1 15 567 ALA . 30436 1 16 568 GLN . 30436 1 17 569 ALA . 30436 1 18 570 GLU . 30436 1 19 571 GLY . 30436 1 20 572 GLU . 30436 1 21 573 ILE . 30436 1 22 574 SER . 30436 1 23 575 LEU . 30436 1 24 576 SER . 30436 1 25 577 LYS . 30436 1 26 578 GLY . 30436 1 27 579 GLU . 30436 1 28 580 LYS . 30436 1 29 581 ILE . 30436 1 30 582 LYS . 30436 1 31 583 VAL . 30436 1 32 584 LEU . 30436 1 33 585 SER . 30436 1 34 586 ILE . 30436 1 35 587 GLY . 30436 1 36 588 GLU . 30436 1 37 589 GLY . 30436 1 38 590 GLY . 30436 1 39 591 PHE . 30436 1 40 592 TRP . 30436 1 41 593 GLU . 30436 1 42 594 GLY . 30436 1 43 595 GLN . 30436 1 44 596 VAL . 30436 1 45 597 LYS . 30436 1 46 598 GLY . 30436 1 47 599 ARG . 30436 1 48 600 VAL . 30436 1 49 601 GLY . 30436 1 50 602 TRP . 30436 1 51 603 PHE . 30436 1 52 604 PRO . 30436 1 53 605 SER . 30436 1 54 606 ASP . 30436 1 55 607 CYS . 30436 1 56 608 LEU . 30436 1 57 609 GLU . 30436 1 58 610 GLU . 30436 1 59 611 VAL . 30436 1 60 612 ALA . 30436 1 61 613 ASN . 30436 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 30436 1 . VAL 2 2 30436 1 . PRO 3 3 30436 1 . GLY 4 4 30436 1 . ARG 5 5 30436 1 . SER 6 6 30436 1 . PHE 7 7 30436 1 . MET 8 8 30436 1 . ALA 9 9 30436 1 . VAL 10 10 30436 1 . LYS 11 11 30436 1 . SER 12 12 30436 1 . TYR 13 13 30436 1 . GLN 14 14 30436 1 . ALA 15 15 30436 1 . GLN 16 16 30436 1 . ALA 17 17 30436 1 . GLU 18 18 30436 1 . GLY 19 19 30436 1 . GLU 20 20 30436 1 . ILE 21 21 30436 1 . SER 22 22 30436 1 . LEU 23 23 30436 1 . SER 24 24 30436 1 . LYS 25 25 30436 1 . GLY 26 26 30436 1 . GLU 27 27 30436 1 . LYS 28 28 30436 1 . ILE 29 29 30436 1 . LYS 30 30 30436 1 . VAL 31 31 30436 1 . LEU 32 32 30436 1 . SER 33 33 30436 1 . ILE 34 34 30436 1 . GLY 35 35 30436 1 . GLU 36 36 30436 1 . GLY 37 37 30436 1 . GLY 38 38 30436 1 . PHE 39 39 30436 1 . TRP 40 40 30436 1 . GLU 41 41 30436 1 . GLY 42 42 30436 1 . GLN 43 43 30436 1 . VAL 44 44 30436 1 . LYS 45 45 30436 1 . GLY 46 46 30436 1 . ARG 47 47 30436 1 . VAL 48 48 30436 1 . GLY 49 49 30436 1 . TRP 50 50 30436 1 . PHE 51 51 30436 1 . PRO 52 52 30436 1 . SER 53 53 30436 1 . ASP 54 54 30436 1 . CYS 55 55 30436 1 . LEU 56 56 30436 1 . GLU 57 57 30436 1 . GLU 58 58 30436 1 . VAL 59 59 30436 1 . ALA 60 60 30436 1 . ASN 61 61 30436 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 30436 _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 . . . . . . . . . . . SHANK1 . 30436 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 30436 _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 . . . . . . . . . . 30436 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30436 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-99% 13C; U-99% 15N] Shank1 SH3 domain, 20 mM Bis-Tirs, 100 mM KCl, 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 'Shank1 SH3 domain' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30436 1 2 Bis-Tirs 'natural abundance' . . . . . . 20 . . mM . . . . 30436 1 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 30436 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30436 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-99% 15N] Shank1 SH3 domain, 20 mM Bis-Tris, 100 mM KCl, 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 'Shank1 SH3 domain' '[U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30436 2 2 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 30436 2 3 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 30436 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30436 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM Shank1 SH3 domain, 20 mM Bis-Tris, 100 mM KCl, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'Shank1 SH3 domain' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 30436 3 2 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 30436 3 3 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 30436 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30436 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-99% 13C; U-99% 15N] Shank1 SH3 domain, 20 mM Bis-Tris, 100 mM KCl, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'Shank1 SH3 domain' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30436 4 2 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 30436 4 3 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 30436 4 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 30436 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 30436 1 pH 6.8 0.1 pH 30436 1 pressure 1 . atm 30436 1 temperature 298 . K 30436 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30436 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30436 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30436 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30436 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30436 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30436 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30436 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version 2.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30436 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30436 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 30436 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30436 _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 NMR_spectrometer_1 Bruker Avance . 700 . . . 30436 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 30436 _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 . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30436 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30436 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30436 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30436 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30436 1 6 '2D NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30436 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30436 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30436 1 9 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30436 1 10 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30436 1 11 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30436 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 30436 _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.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 internal indirect 0.251449530 . . . . . 30436 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30436 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 30436 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 30436 _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 $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' . . . 30436 1 2 '3D CBCA(CO)NH' . . . 30436 1 3 '3D HNCACB' . . . 30436 1 4 '3D HNCO' . . . 30436 1 5 '3D HN(CA)CO' . . . 30436 1 6 '2D NOESY' . . . 30436 1 7 '3D 1H-13C NOESY' . . . 30436 1 8 '3D 1H-15N NOESY' . . . 30436 1 9 '3D C(CO)NH' . . . 30436 1 10 '3D H(CCO)NH' . . . 30436 1 11 '3D HBHA(CO)NH' . . . 30436 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.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 1 1 MET C C 13 175.426 . . . . . . . A 553 MET C . 30436 1 2 . 1 1 1 1 MET CA C 13 55.239 . . . . . . . A 553 MET CA . 30436 1 3 . 1 1 1 1 MET CB C 13 32.407 . . . . . . . A 553 MET CB . 30436 1 4 . 1 1 2 2 VAL H H 1 8.337 . . . . . . . A 554 VAL H . 30436 1 5 . 1 1 2 2 VAL C C 13 175.363 . . . . . . . A 554 VAL C . 30436 1 6 . 1 1 2 2 VAL CA C 13 61.679 . . . . . . . A 554 VAL CA . 30436 1 7 . 1 1 2 2 VAL CB C 13 32.993 . . . . . . . A 554 VAL CB . 30436 1 8 . 1 1 2 2 VAL N N 15 123.726 . . . . . . . A 554 VAL N . 30436 1 9 . 1 1 3 3 PRO C C 13 177.186 . . . . . . . A 555 PRO C . 30436 1 10 . 1 1 3 3 PRO CA C 13 63.435 . . . . . . . A 555 PRO CA . 30436 1 11 . 1 1 3 3 PRO CB C 13 31.236 . . . . . . . A 555 PRO CB . 30436 1 12 . 1 1 4 4 GLY H H 1 8.796 . . . . . . . A 556 GLY H . 30436 1 13 . 1 1 4 4 GLY C C 13 174.279 . . . . . . . A 556 GLY C . 30436 1 14 . 1 1 4 4 GLY CA C 13 45.287 . . . . . . . A 556 GLY CA . 30436 1 15 . 1 1 4 4 GLY N N 15 109.939 . . . . . . . A 556 GLY N . 30436 1 16 . 1 1 5 5 ARG H H 1 7.959 . . . . . . . A 557 ARG H . 30436 1 17 . 1 1 5 5 ARG C C 13 175.240 . . . . . . . A 557 ARG C . 30436 1 18 . 1 1 5 5 ARG CA C 13 55.824 . . . . . . . A 557 ARG CA . 30436 1 19 . 1 1 5 5 ARG CB C 13 31.822 . . . . . . . A 557 ARG CB . 30436 1 20 . 1 1 5 5 ARG N N 15 120.661 . . . . . . . A 557 ARG N . 30436 1 21 . 1 1 6 6 SER H H 1 8.387 . . . . . . . A 558 SER H . 30436 1 22 . 1 1 6 6 SER C C 13 172.827 . . . . . . . A 558 SER C . 30436 1 23 . 1 1 6 6 SER CA C 13 57.581 . . . . . . . A 558 SER CA . 30436 1 24 . 1 1 6 6 SER CB C 13 64.606 . . . . . . . A 558 SER CB . 30436 1 25 . 1 1 6 6 SER N N 15 116.458 . . . . . . . A 558 SER N . 30436 1 26 . 1 1 7 7 PHE H H 1 8.825 . . . . . . . A 559 PHE H . 30436 1 27 . 1 1 7 7 PHE C C 13 174.252 . . . . . . . A 559 PHE C . 30436 1 28 . 1 1 7 7 PHE CA C 13 56.995 . . . . . . . A 559 PHE CA . 30436 1 29 . 1 1 7 7 PHE CB C 13 44.701 . . . . . . . A 559 PHE CB . 30436 1 30 . 1 1 7 7 PHE N N 15 120.810 . . . . . . . A 559 PHE N . 30436 1 31 . 1 1 8 8 MET H H 1 9.256 . . . . . . . A 560 MET H . 30436 1 32 . 1 1 8 8 MET C C 13 175.431 . . . . . . . A 560 MET C . 30436 1 33 . 1 1 8 8 MET CA C 13 53.483 . . . . . . . A 560 MET CA . 30436 1 34 . 1 1 8 8 MET CB C 13 35.334 . . . . . . . A 560 MET CB . 30436 1 35 . 1 1 8 8 MET N N 15 120.205 . . . . . . . A 560 MET N . 30436 1 36 . 1 1 9 9 ALA H H 1 8.940 . . . . . . . A 561 ALA H . 30436 1 37 . 1 1 9 9 ALA C C 13 178.491 . . . . . . . A 561 ALA C . 30436 1 38 . 1 1 9 9 ALA CA C 13 51.726 . . . . . . . A 561 ALA CA . 30436 1 39 . 1 1 9 9 ALA CB C 13 17.772 . . . . . . . A 561 ALA CB . 30436 1 40 . 1 1 9 9 ALA N N 15 125.963 . . . . . . . A 561 ALA N . 30436 1 41 . 1 1 10 10 VAL H H 1 9.154 . . . . . . . A 562 VAL H . 30436 1 42 . 1 1 10 10 VAL C C 13 174.571 . . . . . . . A 562 VAL C . 30436 1 43 . 1 1 10 10 VAL CA C 13 61.093 . . . . . . . A 562 VAL CA . 30436 1 44 . 1 1 10 10 VAL CB C 13 31.822 . . . . . . . A 562 VAL CB . 30436 1 45 . 1 1 10 10 VAL N N 15 121.450 . . . . . . . A 562 VAL N . 30436 1 46 . 1 1 11 11 LYS H H 1 7.751 . . . . . . . A 563 LYS H . 30436 1 47 . 1 1 11 11 LYS C C 13 173.829 . . . . . . . A 563 LYS C . 30436 1 48 . 1 1 11 11 LYS CA C 13 54.653 . . . . . . . A 563 LYS CA . 30436 1 49 . 1 1 11 11 LYS CB C 13 35.920 . . . . . . . A 563 LYS CB . 30436 1 50 . 1 1 11 11 LYS N N 15 120.116 . . . . . . . A 563 LYS N . 30436 1 51 . 1 1 12 12 SER H H 1 8.278 . . . . . . . A 564 SER H . 30436 1 52 . 1 1 12 12 SER C C 13 173.062 . . . . . . . A 564 SER C . 30436 1 53 . 1 1 12 12 SER CA C 13 57.581 . . . . . . . A 564 SER CA . 30436 1 54 . 1 1 12 12 SER CB C 13 64.332 . . . . . . . A 564 SER CB . 30436 1 55 . 1 1 12 12 SER N N 15 113.967 . . . . . . . A 564 SER N . 30436 1 56 . 1 1 13 13 TYR H H 1 8.927 . . . . . . . A 565 TYR H . 30436 1 57 . 1 1 13 13 TYR C C 13 173.974 . . . . . . . A 565 TYR C . 30436 1 58 . 1 1 13 13 TYR CA C 13 58.751 . . . . . . . A 565 TYR CA . 30436 1 59 . 1 1 13 13 TYR CB C 13 42.945 . . . . . . . A 565 TYR CB . 30436 1 60 . 1 1 13 13 TYR N N 15 121.511 . . . . . . . A 565 TYR N . 30436 1 61 . 1 1 14 14 GLN H H 1 7.535 . . . . . . . A 566 GLN H . 30436 1 62 . 1 1 14 14 GLN C C 13 173.218 . . . . . . . A 566 GLN C . 30436 1 63 . 1 1 14 14 GLN CA C 13 52.897 . . . . . . . A 566 GLN CA . 30436 1 64 . 1 1 14 14 GLN CB C 13 28.976 . . . . . . . A 566 GLN CB . 30436 1 65 . 1 1 14 14 GLN N N 15 128.429 . . . . . . . A 566 GLN N . 30436 1 66 . 1 1 15 15 ALA H H 1 8.302 . . . . . . . A 567 ALA H . 30436 1 67 . 1 1 15 15 ALA C C 13 178.694 . . . . . . . A 567 ALA C . 30436 1 68 . 1 1 15 15 ALA CA C 13 53.483 . . . . . . . A 567 ALA CA . 30436 1 69 . 1 1 15 15 ALA CB C 13 19.528 . . . . . . . A 567 ALA CB . 30436 1 70 . 1 1 15 15 ALA N N 15 127.480 . . . . . . . A 567 ALA N . 30436 1 71 . 1 1 16 16 GLN H H 1 9.113 . . . . . . . A 568 GLN H . 30436 1 72 . 1 1 16 16 GLN C C 13 174.677 . . . . . . . A 568 GLN C . 30436 1 73 . 1 1 16 16 GLN CA C 13 55.239 . . . . . . . A 568 GLN CA . 30436 1 74 . 1 1 16 16 GLN CB C 13 31.236 . . . . . . . A 568 GLN CB . 30436 1 75 . 1 1 16 16 GLN N N 15 120.199 . . . . . . . A 568 GLN N . 30436 1 76 . 1 1 17 17 ALA H H 1 7.216 . . . . . . . A 569 ALA H . 30436 1 77 . 1 1 17 17 ALA C C 13 177.014 . . . . . . . A 569 ALA C . 30436 1 78 . 1 1 17 17 ALA CA C 13 50.555 . . . . . . . A 569 ALA CA . 30436 1 79 . 1 1 17 17 ALA CB C 13 21.869 . . . . . . . A 569 ALA CB . 30436 1 80 . 1 1 17 17 ALA N N 15 120.538 . . . . . . . A 569 ALA N . 30436 1 81 . 1 1 18 18 GLU H H 1 8.743 . . . . . . . A 570 GLU H . 30436 1 82 . 1 1 18 18 GLU C C 13 177.369 . . . . . . . A 570 GLU C . 30436 1 83 . 1 1 18 18 GLU CA C 13 58.166 . . . . . . . A 570 GLU CA . 30436 1 84 . 1 1 18 18 GLU CB C 13 29.480 . . . . . . . A 570 GLU CB . 30436 1 85 . 1 1 18 18 GLU N N 15 121.703 . . . . . . . A 570 GLU N . 30436 1 86 . 1 1 19 19 GLY H H 1 9.018 . . . . . . . A 571 GLY H . 30436 1 87 . 1 1 19 19 GLY C C 13 175.043 . . . . . . . A 571 GLY C . 30436 1 88 . 1 1 19 19 GLY CA C 13 45.287 . . . . . . . A 571 GLY CA . 30436 1 89 . 1 1 19 19 GLY N N 15 113.288 . . . . . . . A 571 GLY N . 30436 1 90 . 1 1 20 20 GLU H H 1 7.796 . . . . . . . A 572 GLU H . 30436 1 91 . 1 1 20 20 GLU C C 13 177.391 . . . . . . . A 572 GLU C . 30436 1 92 . 1 1 20 20 GLU CA C 13 55.824 . . . . . . . A 572 GLU CA . 30436 1 93 . 1 1 20 20 GLU CB C 13 32.407 . . . . . . . A 572 GLU CB . 30436 1 94 . 1 1 20 20 GLU N N 15 118.837 . . . . . . . A 572 GLU N . 30436 1 95 . 1 1 21 21 ILE H H 1 8.647 . . . . . . . A 573 ILE H . 30436 1 96 . 1 1 21 21 ILE C C 13 173.827 . . . . . . . A 573 ILE C . 30436 1 97 . 1 1 21 21 ILE CA C 13 59.337 . . . . . . . A 573 ILE CA . 30436 1 98 . 1 1 21 21 ILE CB C 13 41.189 . . . . . . . A 573 ILE CB . 30436 1 99 . 1 1 21 21 ILE N N 15 115.042 . . . . . . . A 573 ILE N . 30436 1 100 . 1 1 22 22 SER H H 1 8.018 . . . . . . . A 574 SER H . 30436 1 101 . 1 1 22 22 SER C C 13 173.619 . . . . . . . A 574 SER C . 30436 1 102 . 1 1 22 22 SER CA C 13 57.581 . . . . . . . A 574 SER CA . 30436 1 103 . 1 1 22 22 SER CB C 13 64.020 . . . . . . . A 574 SER CB . 30436 1 104 . 1 1 22 22 SER N N 15 114.959 . . . . . . . A 574 SER N . 30436 1 105 . 1 1 23 23 LEU H H 1 9.285 . . . . . . . A 575 LEU H . 30436 1 106 . 1 1 23 23 LEU C C 13 177.069 . . . . . . . A 575 LEU C . 30436 1 107 . 1 1 23 23 LEU CA C 13 53.483 . . . . . . . A 575 LEU CA . 30436 1 108 . 1 1 23 23 LEU CB C 13 46.457 . . . . . . . A 575 LEU CB . 30436 1 109 . 1 1 23 23 LEU N N 15 120.075 . . . . . . . A 575 LEU N . 30436 1 110 . 1 1 24 24 SER H H 1 9.029 . . . . . . . A 576 SER H . 30436 1 111 . 1 1 24 24 SER C C 13 172.799 . . . . . . . A 576 SER C . 30436 1 112 . 1 1 24 24 SER CA C 13 56.410 . . . . . . . A 576 SER CA . 30436 1 113 . 1 1 24 24 SER CB C 13 64.218 . . . . . . . A 576 SER CB . 30436 1 114 . 1 1 24 24 SER N N 15 119.068 . . . . . . . A 576 SER N . 30436 1 115 . 1 1 25 25 LYS H H 1 8.246 . . . . . . . A 577 LYS H . 30436 1 116 . 1 1 25 25 LYS C C 13 177.104 . . . . . . . A 577 LYS C . 30436 1 117 . 1 1 25 25 LYS CA C 13 58.751 . . . . . . . A 577 LYS CA . 30436 1 118 . 1 1 25 25 LYS CB C 13 32.407 . . . . . . . A 577 LYS CB . 30436 1 119 . 1 1 25 25 LYS N N 15 124.147 . . . . . . . A 577 LYS N . 30436 1 120 . 1 1 26 26 GLY H H 1 9.064 . . . . . . . A 578 GLY H . 30436 1 121 . 1 1 26 26 GLY C C 13 174.341 . . . . . . . A 578 GLY C . 30436 1 122 . 1 1 26 26 GLY CA C 13 44.701 . . . . . . . A 578 GLY CA . 30436 1 123 . 1 1 26 26 GLY N N 15 114.471 . . . . . . . A 578 GLY N . 30436 1 124 . 1 1 27 27 GLU H H 1 7.809 . . . . . . . A 579 GLU H . 30436 1 125 . 1 1 27 27 GLU C C 13 174.970 . . . . . . . A 579 GLU C . 30436 1 126 . 1 1 27 27 GLU CA C 13 56.995 . . . . . . . A 579 GLU CA . 30436 1 127 . 1 1 27 27 GLU CB C 13 30.651 . . . . . . . A 579 GLU CB . 30436 1 128 . 1 1 27 27 GLU N N 15 119.939 . . . . . . . A 579 GLU N . 30436 1 129 . 1 1 28 28 LYS H H 1 8.390 . . . . . . . A 580 LYS H . 30436 1 130 . 1 1 28 28 LYS C C 13 175.811 . . . . . . . A 580 LYS C . 30436 1 131 . 1 1 28 28 LYS CA C 13 55.824 . . . . . . . A 580 LYS CA . 30436 1 132 . 1 1 28 28 LYS CB C 13 32.993 . . . . . . . A 580 LYS CB . 30436 1 133 . 1 1 28 28 LYS N N 15 121.657 . . . . . . . A 580 LYS N . 30436 1 134 . 1 1 29 29 ILE H H 1 8.766 . . . . . . . A 581 ILE H . 30436 1 135 . 1 1 29 29 ILE C C 13 174.987 . . . . . . . A 581 ILE C . 30436 1 136 . 1 1 29 29 ILE CA C 13 59.337 . . . . . . . A 581 ILE CA . 30436 1 137 . 1 1 29 29 ILE CB C 13 41.189 . . . . . . . A 581 ILE CB . 30436 1 138 . 1 1 29 29 ILE N N 15 124.779 . . . . . . . A 581 ILE N . 30436 1 139 . 1 1 30 30 LYS H H 1 8.196 . . . . . . . A 582 LYS H . 30436 1 140 . 1 1 30 30 LYS C C 13 175.712 . . . . . . . A 582 LYS C . 30436 1 141 . 1 1 30 30 LYS CA C 13 54.653 . . . . . . . A 582 LYS CA . 30436 1 142 . 1 1 30 30 LYS CB C 13 33.578 . . . . . . . A 582 LYS CB . 30436 1 143 . 1 1 30 30 LYS N N 15 127.554 . . . . . . . A 582 LYS N . 30436 1 144 . 1 1 31 31 VAL H H 1 8.894 . . . . . . . A 583 VAL H . 30436 1 145 . 1 1 31 31 VAL C C 13 175.282 . . . . . . . A 583 VAL C . 30436 1 146 . 1 1 31 31 VAL CA C 13 64.020 . . . . . . . A 583 VAL CA . 30436 1 147 . 1 1 31 31 VAL CB C 13 31.822 . . . . . . . A 583 VAL CB . 30436 1 148 . 1 1 31 31 VAL N N 15 128.402 . . . . . . . A 583 VAL N . 30436 1 149 . 1 1 32 32 LEU H H 1 9.551 . . . . . . . A 584 LEU H . 30436 1 150 . 1 1 32 32 LEU C C 13 177.451 . . . . . . . A 584 LEU C . 30436 1 151 . 1 1 32 32 LEU CA C 13 55.239 . . . . . . . A 584 LEU CA . 30436 1 152 . 1 1 32 32 LEU CB C 13 43.530 . . . . . . . A 584 LEU CB . 30436 1 153 . 1 1 32 32 LEU N N 15 128.246 . . . . . . . A 584 LEU N . 30436 1 154 . 1 1 33 33 SER H H 1 7.668 . . . . . . . A 585 SER H . 30436 1 155 . 1 1 33 33 SER C C 13 171.062 . . . . . . . A 585 SER C . 30436 1 156 . 1 1 33 33 SER CA C 13 57.633 . . . . . . . A 585 SER CA . 30436 1 157 . 1 1 33 33 SER CB C 13 64.606 . . . . . . . A 585 SER CB . 30436 1 158 . 1 1 33 33 SER N N 15 111.589 . . . . . . . A 585 SER N . 30436 1 159 . 1 1 34 34 ILE H H 1 8.367 . . . . . . . A 586 ILE H . 30436 1 160 . 1 1 34 34 ILE C C 13 176.332 . . . . . . . A 586 ILE C . 30436 1 161 . 1 1 34 34 ILE CA C 13 60.508 . . . . . . . A 586 ILE CA . 30436 1 162 . 1 1 34 34 ILE CB C 13 38.261 . . . . . . . A 586 ILE CB . 30436 1 163 . 1 1 34 34 ILE N N 15 121.153 . . . . . . . A 586 ILE N . 30436 1 164 . 1 1 35 35 GLY H H 1 8.058 . . . . . . . A 587 GLY H . 30436 1 165 . 1 1 35 35 GLY C C 13 173.818 . . . . . . . A 587 GLY C . 30436 1 166 . 1 1 35 35 GLY CA C 13 44.701 . . . . . . . A 587 GLY CA . 30436 1 167 . 1 1 35 35 GLY N N 15 114.680 . . . . . . . A 587 GLY N . 30436 1 168 . 1 1 36 36 GLU H H 1 8.504 . . . . . . . A 588 GLU H . 30436 1 169 . 1 1 36 36 GLU C C 13 178.427 . . . . . . . A 588 GLU C . 30436 1 170 . 1 1 36 36 GLU CA C 13 55.824 . . . . . . . A 588 GLU CA . 30436 1 171 . 1 1 36 36 GLU CB C 13 30.651 . . . . . . . A 588 GLU CB . 30436 1 172 . 1 1 36 36 GLU N N 15 119.997 . . . . . . . A 588 GLU N . 30436 1 173 . 1 1 37 37 GLY H H 1 8.981 . . . . . . . A 589 GLY H . 30436 1 174 . 1 1 37 37 GLY C C 13 175.317 . . . . . . . A 589 GLY C . 30436 1 175 . 1 1 37 37 GLY CA C 13 46.457 . . . . . . . A 589 GLY CA . 30436 1 176 . 1 1 37 37 GLY N N 15 109.301 . . . . . . . A 589 GLY N . 30436 1 177 . 1 1 38 38 GLY H H 1 8.634 . . . . . . . A 590 GLY H . 30436 1 178 . 1 1 38 38 GLY C C 13 173.829 . . . . . . . A 590 GLY C . 30436 1 179 . 1 1 38 38 GLY CA C 13 44.701 . . . . . . . A 590 GLY CA . 30436 1 180 . 1 1 38 38 GLY N N 15 106.984 . . . . . . . A 590 GLY N . 30436 1 181 . 1 1 39 39 PHE H H 1 7.686 . . . . . . . A 591 PHE H . 30436 1 182 . 1 1 39 39 PHE C C 13 174.973 . . . . . . . A 591 PHE C . 30436 1 183 . 1 1 39 39 PHE CA C 13 57.581 . . . . . . . A 591 PHE CA . 30436 1 184 . 1 1 39 39 PHE CB C 13 40.603 . . . . . . . A 591 PHE CB . 30436 1 185 . 1 1 39 39 PHE N N 15 120.477 . . . . . . . A 591 PHE N . 30436 1 186 . 1 1 40 40 TRP H H 1 8.998 . . . . . . . A 592 TRP H . 30436 1 187 . 1 1 40 40 TRP C C 13 171.759 . . . . . . . A 592 TRP C . 30436 1 188 . 1 1 40 40 TRP CA C 13 52.897 . . . . . . . A 592 TRP CA . 30436 1 189 . 1 1 40 40 TRP CB C 13 32.993 . . . . . . . A 592 TRP CB . 30436 1 190 . 1 1 40 40 TRP N N 15 123.241 . . . . . . . A 592 TRP N . 30436 1 191 . 1 1 41 41 GLU H H 1 8.293 . . . . . . . A 593 GLU H . 30436 1 192 . 1 1 41 41 GLU C C 13 177.122 . . . . . . . A 593 GLU C . 30436 1 193 . 1 1 41 41 GLU CA C 13 52.897 . . . . . . . A 593 GLU CA . 30436 1 194 . 1 1 41 41 GLU CB C 13 31.236 . . . . . . . A 593 GLU CB . 30436 1 195 . 1 1 41 41 GLU N N 15 122.317 . . . . . . . A 593 GLU N . 30436 1 196 . 1 1 42 42 GLY H H 1 9.366 . . . . . . . A 594 GLY H . 30436 1 197 . 1 1 42 42 GLY C C 13 169.198 . . . . . . . A 594 GLY C . 30436 1 198 . 1 1 42 42 GLY CA C 13 45.460 . . . . . . . A 594 GLY CA . 30436 1 199 . 1 1 42 42 GLY N N 15 114.351 . . . . . . . A 594 GLY N . 30436 1 200 . 1 1 43 43 GLN H H 1 8.976 . . . . . . . A 595 GLN H . 30436 1 201 . 1 1 43 43 GLN C C 13 175.295 . . . . . . . A 595 GLN C . 30436 1 202 . 1 1 43 43 GLN CA C 13 53.483 . . . . . . . A 595 GLN CA . 30436 1 203 . 1 1 43 43 GLN CB C 13 32.407 . . . . . . . A 595 GLN CB . 30436 1 204 . 1 1 43 43 GLN N N 15 118.039 . . . . . . . A 595 GLN N . 30436 1 205 . 1 1 44 44 VAL H H 1 9.067 . . . . . . . A 596 VAL H . 30436 1 206 . 1 1 44 44 VAL C C 13 174.232 . . . . . . . A 596 VAL C . 30436 1 207 . 1 1 44 44 VAL CA C 13 60.508 . . . . . . . A 596 VAL CA . 30436 1 208 . 1 1 44 44 VAL CB C 13 33.578 . . . . . . . A 596 VAL CB . 30436 1 209 . 1 1 44 44 VAL N N 15 126.855 . . . . . . . A 596 VAL N . 30436 1 210 . 1 1 45 45 LYS H H 1 9.328 . . . . . . . A 597 LYS H . 30436 1 211 . 1 1 45 45 LYS C C 13 176.467 . . . . . . . A 597 LYS C . 30436 1 212 . 1 1 45 45 LYS CA C 13 57.581 . . . . . . . A 597 LYS CA . 30436 1 213 . 1 1 45 45 LYS CB C 13 30.651 . . . . . . . A 597 LYS CB . 30436 1 214 . 1 1 45 45 LYS N N 15 126.429 . . . . . . . A 597 LYS N . 30436 1 215 . 1 1 46 46 GLY H H 1 8.627 . . . . . . . A 598 GLY H . 30436 1 216 . 1 1 46 46 GLY C C 13 174.044 . . . . . . . A 598 GLY C . 30436 1 217 . 1 1 46 46 GLY CA C 13 45.287 . . . . . . . A 598 GLY CA . 30436 1 218 . 1 1 46 46 GLY N N 15 107.293 . . . . . . . A 598 GLY N . 30436 1 219 . 1 1 47 47 ARG H H 1 8.411 . . . . . . . A 599 ARG H . 30436 1 220 . 1 1 47 47 ARG C C 13 174.361 . . . . . . . A 599 ARG C . 30436 1 221 . 1 1 47 47 ARG CA C 13 55.239 . . . . . . . A 599 ARG CA . 30436 1 222 . 1 1 47 47 ARG CB C 13 31.236 . . . . . . . A 599 ARG CB . 30436 1 223 . 1 1 47 47 ARG N N 15 122.521 . . . . . . . A 599 ARG N . 30436 1 224 . 1 1 48 48 VAL H H 1 8.262 . . . . . . . A 600 VAL H . 30436 1 225 . 1 1 48 48 VAL C C 13 175.861 . . . . . . . A 600 VAL C . 30436 1 226 . 1 1 48 48 VAL CA C 13 59.922 . . . . . . . A 600 VAL CA . 30436 1 227 . 1 1 48 48 VAL CB C 13 34.749 . . . . . . . A 600 VAL CB . 30436 1 228 . 1 1 48 48 VAL N N 15 121.262 . . . . . . . A 600 VAL N . 30436 1 229 . 1 1 49 49 GLY H H 1 8.696 . . . . . . . A 601 GLY H . 30436 1 230 . 1 1 49 49 GLY C C 13 170.779 . . . . . . . A 601 GLY C . 30436 1 231 . 1 1 49 49 GLY CA C 13 45.872 . . . . . . . A 601 GLY CA . 30436 1 232 . 1 1 49 49 GLY N N 15 113.110 . . . . . . . A 601 GLY N . 30436 1 233 . 1 1 50 50 TRP H H 1 8.600 . . . . . . . A 602 TRP H . 30436 1 234 . 1 1 50 50 TRP C C 13 176.320 . . . . . . . A 602 TRP C . 30436 1 235 . 1 1 50 50 TRP CA C 13 56.995 . . . . . . . A 602 TRP CA . 30436 1 236 . 1 1 50 50 TRP CB C 13 31.822 . . . . . . . A 602 TRP CB . 30436 1 237 . 1 1 50 50 TRP N N 15 120.595 . . . . . . . A 602 TRP N . 30436 1 238 . 1 1 51 51 PHE H H 1 8.816 . . . . . . . A 603 PHE H . 30436 1 239 . 1 1 51 51 PHE C C 13 171.103 . . . . . . . A 603 PHE C . 30436 1 240 . 1 1 51 51 PHE CA C 13 55.824 . . . . . . . A 603 PHE CA . 30436 1 241 . 1 1 51 51 PHE CB C 13 38.261 . . . . . . . A 603 PHE CB . 30436 1 242 . 1 1 51 51 PHE N N 15 115.661 . . . . . . . A 603 PHE N . 30436 1 243 . 1 1 52 52 PRO C C 13 178.349 . . . . . . . A 604 PRO C . 30436 1 244 . 1 1 52 52 PRO CA C 13 62.264 . . . . . . . A 604 PRO CA . 30436 1 245 . 1 1 52 52 PRO CB C 13 31.236 . . . . . . . A 604 PRO CB . 30436 1 246 . 1 1 53 53 SER H H 1 8.312 . . . . . . . A 605 SER H . 30436 1 247 . 1 1 53 53 SER C C 13 175.528 . . . . . . . A 605 SER C . 30436 1 248 . 1 1 53 53 SER CA C 13 59.443 . . . . . . . A 605 SER CA . 30436 1 249 . 1 1 53 53 SER CB C 13 60.694 . . . . . . . A 605 SER CB . 30436 1 250 . 1 1 53 53 SER N N 15 121.310 . . . . . . . A 605 SER N . 30436 1 251 . 1 1 54 54 ASP H H 1 7.864 . . . . . . . A 606 ASP H . 30436 1 252 . 1 1 54 54 ASP C C 13 176.821 . . . . . . . A 606 ASP C . 30436 1 253 . 1 1 54 54 ASP CA C 13 54.653 . . . . . . . A 606 ASP CA . 30436 1 254 . 1 1 54 54 ASP CB C 13 39.432 . . . . . . . A 606 ASP CB . 30436 1 255 . 1 1 54 54 ASP N N 15 119.864 . . . . . . . A 606 ASP N . 30436 1 256 . 1 1 55 55 CYS H H 1 7.478 . . . . . . . A 607 CYS H . 30436 1 257 . 1 1 55 55 CYS C C 13 173.934 . . . . . . . A 607 CYS C . 30436 1 258 . 1 1 55 55 CYS CA C 13 61.093 . . . . . . . A 607 CYS CA . 30436 1 259 . 1 1 55 55 CYS CB C 13 27.724 . . . . . . . A 607 CYS CB . 30436 1 260 . 1 1 55 55 CYS N N 15 114.331 . . . . . . . A 607 CYS N . 30436 1 261 . 1 1 56 56 LEU H H 1 7.570 . . . . . . . A 608 LEU H . 30436 1 262 . 1 1 56 56 LEU C C 13 176.377 . . . . . . . A 608 LEU C . 30436 1 263 . 1 1 56 56 LEU CA C 13 54.068 . . . . . . . A 608 LEU CA . 30436 1 264 . 1 1 56 56 LEU CB C 13 44.701 . . . . . . . A 608 LEU CB . 30436 1 265 . 1 1 56 56 LEU N N 15 118.313 . . . . . . . A 608 LEU N . 30436 1 266 . 1 1 57 57 GLU H H 1 8.692 . . . . . . . A 609 GLU H . 30436 1 267 . 1 1 57 57 GLU C C 13 174.755 . . . . . . . A 609 GLU C . 30436 1 268 . 1 1 57 57 GLU CA C 13 55.239 . . . . . . . A 609 GLU CA . 30436 1 269 . 1 1 57 57 GLU CB C 13 32.993 . . . . . . . A 609 GLU CB . 30436 1 270 . 1 1 57 57 GLU N N 15 118.912 . . . . . . . A 609 GLU N . 30436 1 271 . 1 1 58 58 GLU H H 1 8.807 . . . . . . . A 610 GLU H . 30436 1 272 . 1 1 58 58 GLU C C 13 176.324 . . . . . . . A 610 GLU C . 30436 1 273 . 1 1 58 58 GLU CA C 13 56.995 . . . . . . . A 610 GLU CA . 30436 1 274 . 1 1 58 58 GLU CB C 13 30.065 . . . . . . . A 610 GLU CB . 30436 1 275 . 1 1 58 58 GLU N N 15 124.487 . . . . . . . A 610 GLU N . 30436 1 276 . 1 1 59 59 VAL H H 1 8.178 . . . . . . . A 611 VAL H . 30436 1 277 . 1 1 59 59 VAL C C 13 175.211 . . . . . . . A 611 VAL C . 30436 1 278 . 1 1 59 59 VAL CA C 13 61.093 . . . . . . . A 611 VAL CA . 30436 1 279 . 1 1 59 59 VAL CB C 13 32.993 . . . . . . . A 611 VAL CB . 30436 1 280 . 1 1 59 59 VAL N N 15 122.453 . . . . . . . A 611 VAL N . 30436 1 281 . 1 1 60 60 ALA H H 1 8.428 . . . . . . . A 612 ALA H . 30436 1 282 . 1 1 60 60 ALA C C 13 176.673 . . . . . . . A 612 ALA C . 30436 1 283 . 1 1 60 60 ALA CA C 13 52.312 . . . . . . . A 612 ALA CA . 30436 1 284 . 1 1 60 60 ALA CB C 13 18.942 . . . . . . . A 612 ALA CB . 30436 1 285 . 1 1 60 60 ALA N N 15 128.065 . . . . . . . A 612 ALA N . 30436 1 286 . 1 1 61 61 ASN H H 1 7.989 . . . . . . . A 613 ASN H . 30436 1 287 . 1 1 61 61 ASN C C 13 179.528 . . . . . . . A 613 ASN C . 30436 1 288 . 1 1 61 61 ASN CA C 13 54.653 . . . . . . . A 613 ASN CA . 30436 1 289 . 1 1 61 61 ASN CB C 13 40.603 . . . . . . . A 613 ASN CB . 30436 1 290 . 1 1 61 61 ASN N N 15 123.589 . . . . . . . A 613 ASN N . 30436 1 stop_ save_