data_30437 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30437 _Entry.Title ; Solution structure of SH3 domain from Shank2 ; _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' 30437 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. . . . 30437 2 H. Vogel H. J. . . 30437 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PROTEIN BINDING' . 30437 PSD . 30437 'postsynaptic density' . 30437 'scaffold protein' . 30437 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30437 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 173 30437 '15N chemical shifts' 55 30437 '1H chemical shifts' 55 30437 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' 30437 1 . . 2018-08-07 2018-03-13 original author 'original release' 30437 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6CPJ . 30437 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30437 _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. . . . 30437 1 2 Anton Skorobogatov A. . . . 30437 1 3 Aaron Yamniuk A. P. . . 30437 1 4 Hans Vogel H. J. . . 30437 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30437 _Assembly.ID 1 _Assembly.Name 'SH3 and multiple ankyrin repeat domains protein 2' _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 . . . . . . 30437 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30437 _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 ; MVPGRLFVAIKPYQPQVDGE IPLHRGDRVKVLSIGEGGFW EGSARGHIGWFPAECVEEVQ S ; _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 . _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 6741.667 _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 CortBP1 na 30437 1 'Cortactin-binding protein 1' na 30437 1 'GKAP/SAPAP-interacting protein' na 30437 1 ProSAP1 na 30437 1 'Proline-rich synapse-associated protein 1' na 30437 1 SPANK-3 na 30437 1 Shank2 na 30437 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 1 525 MET . 30437 1 2 526 VAL . 30437 1 3 527 PRO . 30437 1 4 528 GLY . 30437 1 5 529 ARG . 30437 1 6 530 LEU . 30437 1 7 531 PHE . 30437 1 8 532 VAL . 30437 1 9 533 ALA . 30437 1 10 534 ILE . 30437 1 11 535 LYS . 30437 1 12 536 PRO . 30437 1 13 537 TYR . 30437 1 14 538 GLN . 30437 1 15 539 PRO . 30437 1 16 540 GLN . 30437 1 17 541 VAL . 30437 1 18 542 ASP . 30437 1 19 543 GLY . 30437 1 20 544 GLU . 30437 1 21 545 ILE . 30437 1 22 546 PRO . 30437 1 23 547 LEU . 30437 1 24 548 HIS . 30437 1 25 549 ARG . 30437 1 26 550 GLY . 30437 1 27 551 ASP . 30437 1 28 552 ARG . 30437 1 29 553 VAL . 30437 1 30 554 LYS . 30437 1 31 555 VAL . 30437 1 32 556 LEU . 30437 1 33 557 SER . 30437 1 34 558 ILE . 30437 1 35 559 GLY . 30437 1 36 560 GLU . 30437 1 37 561 GLY . 30437 1 38 562 GLY . 30437 1 39 563 PHE . 30437 1 40 564 TRP . 30437 1 41 565 GLU . 30437 1 42 566 GLY . 30437 1 43 567 SER . 30437 1 44 568 ALA . 30437 1 45 569 ARG . 30437 1 46 570 GLY . 30437 1 47 571 HIS . 30437 1 48 572 ILE . 30437 1 49 573 GLY . 30437 1 50 574 TRP . 30437 1 51 575 PHE . 30437 1 52 576 PRO . 30437 1 53 577 ALA . 30437 1 54 578 GLU . 30437 1 55 579 CYS . 30437 1 56 580 VAL . 30437 1 57 581 GLU . 30437 1 58 582 GLU . 30437 1 59 583 VAL . 30437 1 60 584 GLN . 30437 1 61 585 SER . 30437 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 30437 1 . VAL 2 2 30437 1 . PRO 3 3 30437 1 . GLY 4 4 30437 1 . ARG 5 5 30437 1 . LEU 6 6 30437 1 . PHE 7 7 30437 1 . VAL 8 8 30437 1 . ALA 9 9 30437 1 . ILE 10 10 30437 1 . LYS 11 11 30437 1 . PRO 12 12 30437 1 . TYR 13 13 30437 1 . GLN 14 14 30437 1 . PRO 15 15 30437 1 . GLN 16 16 30437 1 . VAL 17 17 30437 1 . ASP 18 18 30437 1 . GLY 19 19 30437 1 . GLU 20 20 30437 1 . ILE 21 21 30437 1 . PRO 22 22 30437 1 . LEU 23 23 30437 1 . HIS 24 24 30437 1 . ARG 25 25 30437 1 . GLY 26 26 30437 1 . ASP 27 27 30437 1 . ARG 28 28 30437 1 . VAL 29 29 30437 1 . LYS 30 30 30437 1 . VAL 31 31 30437 1 . LEU 32 32 30437 1 . SER 33 33 30437 1 . ILE 34 34 30437 1 . GLY 35 35 30437 1 . GLU 36 36 30437 1 . GLY 37 37 30437 1 . GLY 38 38 30437 1 . PHE 39 39 30437 1 . TRP 40 40 30437 1 . GLU 41 41 30437 1 . GLY 42 42 30437 1 . SER 43 43 30437 1 . ALA 44 44 30437 1 . ARG 45 45 30437 1 . GLY 46 46 30437 1 . HIS 47 47 30437 1 . ILE 48 48 30437 1 . GLY 49 49 30437 1 . TRP 50 50 30437 1 . PHE 51 51 30437 1 . PRO 52 52 30437 1 . ALA 53 53 30437 1 . GLU 54 54 30437 1 . CYS 55 55 30437 1 . VAL 56 56 30437 1 . GLU 57 57 30437 1 . GLU 58 58 30437 1 . VAL 59 59 30437 1 . GLN 60 60 30437 1 . SER 61 61 30437 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 30437 _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 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . 'Shank2, Cortbp1' . 30437 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 30437 _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 . . . . . . . . . . 30437 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30437 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-99% 13C; U-99% 15N] Shank2 SH3, 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 'Shank2 SH3' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30437 1 2 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 30437 1 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 30437 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30437 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-99% 13C; U-99% 15N] Shank2 SH3, 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 'Shank2 SH3' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30437 2 2 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 30437 2 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 30437 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30437 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-99% 13C; U-99% 15N] Shank2 SH3, 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 'Shank2 SH3' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30437 3 2 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 30437 3 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 30437 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30437 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM Shank2 SH3, 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 'Shank2 SH3' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 30437 4 2 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 30437 4 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 30437 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 30437 _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 30437 1 pH 6.8 . pH 30437 1 pressure 1 . atm 30437 1 temperature 298 . K 30437 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30437 _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' . . 30437 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30437 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30437 _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' . . 30437 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30437 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30437 _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' . . 30437 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30437 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 30437 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30437 _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 . 500 . . . 30437 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 30437 _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 . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30437 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30437 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30437 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30437 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30437 1 6 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30437 1 7 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30437 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30437 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30437 1 10 '2D NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30437 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30437 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 30437 _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 . . . . . 30437 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30437 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 30437 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 30437 _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' . . . 30437 1 2 '3D CBCA(CO)NH' . . . 30437 1 3 '3D HNCACB' . . . 30437 1 4 '3D HNCO' . . . 30437 1 5 '3D HN(CA)CO' . . . 30437 1 6 '3D H(CCO)NH' . . . 30437 1 7 '3D C(CO)NH' . . . 30437 1 8 '3D HBHA(CO)NH' . . . 30437 1 9 '3D 1H-13C NOESY' . . . 30437 1 10 '2D NOESY' . . . 30437 1 11 '3D 1H-15N NOESY' . . . 30437 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 13 175.459 . . . . . . . A 525 MET C . 30437 1 2 . 1 1 1 1 MET CA C 13 55.210 . . . . . . . A 525 MET CA . 30437 1 3 . 1 1 1 1 MET CB C 13 32.942 . . . . . . . A 525 MET CB . 30437 1 4 . 1 1 2 2 VAL H H 1 8.371 . . . . . . . A 526 VAL H . 30437 1 5 . 1 1 2 2 VAL C C 13 174.253 . . . . . . . A 526 VAL C . 30437 1 6 . 1 1 2 2 VAL CA C 13 60.796 . . . . . . . A 526 VAL CA . 30437 1 7 . 1 1 2 2 VAL CB C 13 32.652 . . . . . . . A 526 VAL CB . 30437 1 8 . 1 1 2 2 VAL N N 15 124.451 . . . . . . . A 526 VAL N . 30437 1 9 . 1 1 3 3 PRO C C 13 177.357 . . . . . . . A 527 PRO C . 30437 1 10 . 1 1 3 3 PRO CA C 13 63.706 . . . . . . . A 527 PRO CA . 30437 1 11 . 1 1 3 3 PRO CB C 13 32.038 . . . . . . . A 527 PRO CB . 30437 1 12 . 1 1 4 4 GLY H H 1 8.590 . . . . . . . A 528 GLY H . 30437 1 13 . 1 1 4 4 GLY C C 13 174.084 . . . . . . . A 528 GLY C . 30437 1 14 . 1 1 4 4 GLY CA C 13 45.261 . . . . . . . A 528 GLY CA . 30437 1 15 . 1 1 4 4 GLY N N 15 109.391 . . . . . . . A 528 GLY N . 30437 1 16 . 1 1 5 5 ARG H H 1 7.928 . . . . . . . A 529 ARG H . 30437 1 17 . 1 1 5 5 ARG C C 13 175.125 . . . . . . . A 529 ARG C . 30437 1 18 . 1 1 5 5 ARG CA C 13 55.935 . . . . . . . A 529 ARG CA . 30437 1 19 . 1 1 5 5 ARG CB C 13 31.782 . . . . . . . A 529 ARG CB . 30437 1 20 . 1 1 5 5 ARG N N 15 120.277 . . . . . . . A 529 ARG N . 30437 1 21 . 1 1 6 6 LEU H H 1 8.491 . . . . . . . A 530 LEU H . 30437 1 22 . 1 1 6 6 LEU C C 13 174.948 . . . . . . . A 530 LEU C . 30437 1 23 . 1 1 6 6 LEU CA C 13 54.633 . . . . . . . A 530 LEU CA . 30437 1 24 . 1 1 6 6 LEU CB C 13 43.805 . . . . . . . A 530 LEU CB . 30437 1 25 . 1 1 6 6 LEU N N 15 124.162 . . . . . . . A 530 LEU N . 30437 1 26 . 1 1 7 7 PHE H H 1 8.673 . . . . . . . A 531 PHE H . 30437 1 27 . 1 1 7 7 PHE C C 13 174.583 . . . . . . . A 531 PHE C . 30437 1 28 . 1 1 7 7 PHE CA C 13 56.667 . . . . . . . A 531 PHE CA . 30437 1 29 . 1 1 7 7 PHE CB C 13 43.156 . . . . . . . A 531 PHE CB . 30437 1 30 . 1 1 7 7 PHE N N 15 121.679 . . . . . . . A 531 PHE N . 30437 1 31 . 1 1 8 8 VAL H H 1 9.427 . . . . . . . A 532 VAL H . 30437 1 32 . 1 1 8 8 VAL C C 13 174.481 . . . . . . . A 532 VAL C . 30437 1 33 . 1 1 8 8 VAL CA C 13 58.463 . . . . . . . A 532 VAL CA . 30437 1 34 . 1 1 8 8 VAL CB C 13 35.586 . . . . . . . A 532 VAL CB . 30437 1 35 . 1 1 8 8 VAL N N 15 119.675 . . . . . . . A 532 VAL N . 30437 1 36 . 1 1 9 9 ALA H H 1 8.961 . . . . . . . A 533 ALA H . 30437 1 37 . 1 1 9 9 ALA C C 13 178.447 . . . . . . . A 533 ALA C . 30437 1 38 . 1 1 9 9 ALA CA C 13 51.979 . . . . . . . A 533 ALA CA . 30437 1 39 . 1 1 9 9 ALA CB C 13 18.578 . . . . . . . A 533 ALA CB . 30437 1 40 . 1 1 9 9 ALA N N 15 127.121 . . . . . . . A 533 ALA N . 30437 1 41 . 1 1 10 10 ILE H H 1 9.132 . . . . . . . A 534 ILE H . 30437 1 42 . 1 1 10 10 ILE C C 13 175.248 . . . . . . . A 534 ILE C . 30437 1 43 . 1 1 10 10 ILE CA C 13 60.789 . . . . . . . A 534 ILE CA . 30437 1 44 . 1 1 10 10 ILE CB C 13 39.106 . . . . . . . A 534 ILE CB . 30437 1 45 . 1 1 10 10 ILE N N 15 121.129 . . . . . . . A 534 ILE N . 30437 1 46 . 1 1 11 11 LYS H H 1 7.921 . . . . . . . A 535 LYS H . 30437 1 47 . 1 1 11 11 LYS C C 13 171.404 . . . . . . . A 535 LYS C . 30437 1 48 . 1 1 11 11 LYS CA C 13 53.712 . . . . . . . A 535 LYS CA . 30437 1 49 . 1 1 11 11 LYS CB C 13 35.019 . . . . . . . A 535 LYS CB . 30437 1 50 . 1 1 11 11 LYS N N 15 122.366 . . . . . . . A 535 LYS N . 30437 1 51 . 1 1 12 12 PRO C C 13 175.286 . . . . . . . A 536 PRO C . 30437 1 52 . 1 1 12 12 PRO CA C 13 61.650 . . . . . . . A 536 PRO CA . 30437 1 53 . 1 1 12 12 PRO CB C 13 32.957 . . . . . . . A 536 PRO CB . 30437 1 54 . 1 1 13 13 TYR H H 1 8.527 . . . . . . . A 537 TYR H . 30437 1 55 . 1 1 13 13 TYR C C 13 174.173 . . . . . . . A 537 TYR C . 30437 1 56 . 1 1 13 13 TYR CA C 13 59.321 . . . . . . . A 537 TYR CA . 30437 1 57 . 1 1 13 13 TYR CB C 13 42.913 . . . . . . . A 537 TYR CB . 30437 1 58 . 1 1 13 13 TYR N N 15 117.694 . . . . . . . A 537 TYR N . 30437 1 59 . 1 1 14 14 GLN H H 1 7.273 . . . . . . . A 538 GLN H . 30437 1 60 . 1 1 14 14 GLN C C 13 171.840 . . . . . . . A 538 GLN C . 30437 1 61 . 1 1 14 14 GLN CA C 13 51.124 . . . . . . . A 538 GLN CA . 30437 1 62 . 1 1 14 14 GLN CB C 13 29.538 . . . . . . . A 538 GLN CB . 30437 1 63 . 1 1 14 14 GLN N N 15 128.042 . . . . . . . A 538 GLN N . 30437 1 64 . 1 1 15 15 PRO C C 13 176.837 . . . . . . . A 539 PRO C . 30437 1 65 . 1 1 15 15 PRO CA C 13 63.108 . . . . . . . A 539 PRO CA . 30437 1 66 . 1 1 15 15 PRO CB C 13 33.537 . . . . . . . A 539 PRO CB . 30437 1 67 . 1 1 16 16 GLN H H 1 9.342 . . . . . . . A 540 GLN H . 30437 1 68 . 1 1 16 16 GLN C C 13 175.633 . . . . . . . A 540 GLN C . 30437 1 69 . 1 1 16 16 GLN CA C 13 55.770 . . . . . . . A 540 GLN CA . 30437 1 70 . 1 1 16 16 GLN CB C 13 31.724 . . . . . . . A 540 GLN CB . 30437 1 71 . 1 1 16 16 GLN N N 15 120.713 . . . . . . . A 540 GLN N . 30437 1 72 . 1 1 17 17 VAL H H 1 7.124 . . . . . . . A 541 VAL H . 30437 1 73 . 1 1 17 17 VAL C C 13 175.138 . . . . . . . A 541 VAL C . 30437 1 74 . 1 1 17 17 VAL CA C 13 59.316 . . . . . . . A 541 VAL CA . 30437 1 75 . 1 1 17 17 VAL CB C 13 36.156 . . . . . . . A 541 VAL CB . 30437 1 76 . 1 1 17 17 VAL N N 15 113.579 . . . . . . . A 541 VAL N . 30437 1 77 . 1 1 18 18 ASP H H 1 8.409 . . . . . . . A 542 ASP H . 30437 1 78 . 1 1 18 18 ASP C C 13 176.840 . . . . . . . A 542 ASP C . 30437 1 79 . 1 1 18 18 ASP CA C 13 56.294 . . . . . . . A 542 ASP CA . 30437 1 80 . 1 1 18 18 ASP CB C 13 40.862 . . . . . . . A 542 ASP CB . 30437 1 81 . 1 1 18 18 ASP N N 15 122.896 . . . . . . . A 542 ASP N . 30437 1 82 . 1 1 19 19 GLY H H 1 8.891 . . . . . . . A 543 GLY H . 30437 1 83 . 1 1 19 19 GLY C C 13 175.445 . . . . . . . A 543 GLY C . 30437 1 84 . 1 1 19 19 GLY CA C 13 45.215 . . . . . . . A 543 GLY CA . 30437 1 85 . 1 1 19 19 GLY N N 15 112.676 . . . . . . . A 543 GLY N . 30437 1 86 . 1 1 20 20 GLU H H 1 7.730 . . . . . . . A 544 GLU H . 30437 1 87 . 1 1 20 20 GLU C C 13 177.198 . . . . . . . A 544 GLU C . 30437 1 88 . 1 1 20 20 GLU CA C 13 55.259 . . . . . . . A 544 GLU CA . 30437 1 89 . 1 1 20 20 GLU CB C 13 32.496 . . . . . . . A 544 GLU CB . 30437 1 90 . 1 1 20 20 GLU N N 15 119.437 . . . . . . . A 544 GLU N . 30437 1 91 . 1 1 21 21 ILE H H 1 8.506 . . . . . . . A 545 ILE H . 30437 1 92 . 1 1 21 21 ILE C C 13 171.572 . . . . . . . A 545 ILE C . 30437 1 93 . 1 1 21 21 ILE CA C 13 57.563 . . . . . . . A 545 ILE CA . 30437 1 94 . 1 1 21 21 ILE CB C 13 39.407 . . . . . . . A 545 ILE CB . 30437 1 95 . 1 1 21 21 ILE N N 15 114.113 . . . . . . . A 545 ILE N . 30437 1 96 . 1 1 22 22 PRO C C 13 177.188 . . . . . . . A 546 PRO C . 30437 1 97 . 1 1 22 22 PRO CA C 13 61.079 . . . . . . . A 546 PRO CA . 30437 1 98 . 1 1 22 22 PRO CB C 13 32.360 . . . . . . . A 546 PRO CB . 30437 1 99 . 1 1 23 23 LEU H H 1 8.423 . . . . . . . A 547 LEU H . 30437 1 100 . 1 1 23 23 LEU C C 13 176.372 . . . . . . . A 547 LEU C . 30437 1 101 . 1 1 23 23 LEU CA C 13 53.588 . . . . . . . A 547 LEU CA . 30437 1 102 . 1 1 23 23 LEU CB C 13 46.117 . . . . . . . A 547 LEU CB . 30437 1 103 . 1 1 23 23 LEU N N 15 116.819 . . . . . . . A 547 LEU N . 30437 1 104 . 1 1 24 24 HIS H H 1 8.850 . . . . . . . A 548 HIS H . 30437 1 105 . 1 1 24 24 HIS C C 13 174.575 . . . . . . . A 548 HIS C . 30437 1 106 . 1 1 24 24 HIS CA C 13 53.761 . . . . . . . A 548 HIS CA . 30437 1 107 . 1 1 24 24 HIS CB C 13 30.608 . . . . . . . A 548 HIS CB . 30437 1 108 . 1 1 24 24 HIS N N 15 122.347 . . . . . . . A 548 HIS N . 30437 1 109 . 1 1 25 25 ARG H H 1 8.920 . . . . . . . A 549 ARG H . 30437 1 110 . 1 1 25 25 ARG C C 13 177.352 . . . . . . . A 549 ARG C . 30437 1 111 . 1 1 25 25 ARG CA C 13 58.746 . . . . . . . A 549 ARG CA . 30437 1 112 . 1 1 25 25 ARG CB C 13 29.449 . . . . . . . A 549 ARG CB . 30437 1 113 . 1 1 25 25 ARG N N 15 122.633 . . . . . . . A 549 ARG N . 30437 1 114 . 1 1 26 26 GLY H H 1 9.123 . . . . . . . A 550 GLY H . 30437 1 115 . 1 1 26 26 GLY C C 13 174.600 . . . . . . . A 550 GLY C . 30437 1 116 . 1 1 26 26 GLY CA C 13 44.678 . . . . . . . A 550 GLY CA . 30437 1 117 . 1 1 26 26 GLY N N 15 114.690 . . . . . . . A 550 GLY N . 30437 1 118 . 1 1 27 27 ASP H H 1 8.289 . . . . . . . A 551 ASP H . 30437 1 119 . 1 1 27 27 ASP C C 13 173.381 . . . . . . . A 551 ASP C . 30437 1 120 . 1 1 27 27 ASP CA C 13 55.506 . . . . . . . A 551 ASP CA . 30437 1 121 . 1 1 27 27 ASP CB C 13 41.156 . . . . . . . A 551 ASP CB . 30437 1 122 . 1 1 27 27 ASP N N 15 121.870 . . . . . . . A 551 ASP N . 30437 1 123 . 1 1 28 28 ARG H H 1 8.546 . . . . . . . A 552 ARG H . 30437 1 124 . 1 1 28 28 ARG C C 13 176.325 . . . . . . . A 552 ARG C . 30437 1 125 . 1 1 28 28 ARG CA C 13 55.804 . . . . . . . A 552 ARG CA . 30437 1 126 . 1 1 28 28 ARG CB C 13 30.019 . . . . . . . A 552 ARG CB . 30437 1 127 . 1 1 28 28 ARG N N 15 121.682 . . . . . . . A 552 ARG N . 30437 1 128 . 1 1 29 29 VAL H H 1 8.862 . . . . . . . A 553 VAL H . 30437 1 129 . 1 1 29 29 VAL C C 13 174.943 . . . . . . . A 553 VAL C . 30437 1 130 . 1 1 29 29 VAL CA C 13 60.765 . . . . . . . A 553 VAL CA . 30437 1 131 . 1 1 29 29 VAL CB C 13 35.294 . . . . . . . A 553 VAL CB . 30437 1 132 . 1 1 29 29 VAL N N 15 126.563 . . . . . . . A 553 VAL N . 30437 1 133 . 1 1 30 30 LYS H H 1 8.366 . . . . . . . A 554 LYS H . 30437 1 134 . 1 1 30 30 LYS C C 13 175.856 . . . . . . . A 554 LYS C . 30437 1 135 . 1 1 30 30 LYS CA C 13 54.642 . . . . . . . A 554 LYS CA . 30437 1 136 . 1 1 30 30 LYS CB C 13 33.522 . . . . . . . A 554 LYS CB . 30437 1 137 . 1 1 30 30 LYS N N 15 128.087 . . . . . . . A 554 LYS N . 30437 1 138 . 1 1 31 31 VAL H H 1 8.898 . . . . . . . A 555 VAL H . 30437 1 139 . 1 1 31 31 VAL C C 13 175.192 . . . . . . . A 555 VAL C . 30437 1 140 . 1 1 31 31 VAL CA C 13 64.292 . . . . . . . A 555 VAL CA . 30437 1 141 . 1 1 31 31 VAL CB C 13 32.080 . . . . . . . A 555 VAL CB . 30437 1 142 . 1 1 31 31 VAL N N 15 127.323 . . . . . . . A 555 VAL N . 30437 1 143 . 1 1 32 32 LEU H H 1 9.588 . . . . . . . A 556 LEU H . 30437 1 144 . 1 1 32 32 LEU C C 13 177.350 . . . . . . . A 556 LEU C . 30437 1 145 . 1 1 32 32 LEU CA C 13 55.520 . . . . . . . A 556 LEU CA . 30437 1 146 . 1 1 32 32 LEU CB C 13 43.798 . . . . . . . A 556 LEU CB . 30437 1 147 . 1 1 32 32 LEU N N 15 128.948 . . . . . . . A 556 LEU N . 30437 1 148 . 1 1 33 33 SER H H 1 7.809 . . . . . . . A 557 SER H . 30437 1 149 . 1 1 33 33 SER C C 13 171.075 . . . . . . . A 557 SER C . 30437 1 150 . 1 1 33 33 SER CA C 13 57.879 . . . . . . . A 557 SER CA . 30437 1 151 . 1 1 33 33 SER CB C 13 64.864 . . . . . . . A 557 SER CB . 30437 1 152 . 1 1 33 33 SER N N 15 112.294 . . . . . . . A 557 SER N . 30437 1 153 . 1 1 34 34 ILE H H 1 8.323 . . . . . . . A 558 ILE H . 30437 1 154 . 1 1 34 34 ILE C C 13 176.503 . . . . . . . A 558 ILE C . 30437 1 155 . 1 1 34 34 ILE CA C 13 60.217 . . . . . . . A 558 ILE CA . 30437 1 156 . 1 1 34 34 ILE CB C 13 38.518 . . . . . . . A 558 ILE CB . 30437 1 157 . 1 1 34 34 ILE N N 15 121.482 . . . . . . . A 558 ILE N . 30437 1 158 . 1 1 35 35 GLY H H 1 8.071 . . . . . . . A 559 GLY H . 30437 1 159 . 1 1 35 35 GLY C C 13 173.737 . . . . . . . A 559 GLY C . 30437 1 160 . 1 1 35 35 GLY CA C 13 44.660 . . . . . . . A 559 GLY CA . 30437 1 161 . 1 1 35 35 GLY N N 15 114.785 . . . . . . . A 559 GLY N . 30437 1 162 . 1 1 36 36 GLU H H 1 8.494 . . . . . . . A 560 GLU H . 30437 1 163 . 1 1 36 36 GLU C C 13 178.393 . . . . . . . A 560 GLU C . 30437 1 164 . 1 1 36 36 GLU CA C 13 55.793 . . . . . . . A 560 GLU CA . 30437 1 165 . 1 1 36 36 GLU CB C 13 30.895 . . . . . . . A 560 GLU CB . 30437 1 166 . 1 1 36 36 GLU N N 15 119.672 . . . . . . . A 560 GLU N . 30437 1 167 . 1 1 37 37 GLY H H 1 8.944 . . . . . . . A 561 GLY H . 30437 1 168 . 1 1 37 37 GLY C C 13 175.304 . . . . . . . A 561 GLY C . 30437 1 169 . 1 1 37 37 GLY CA C 13 46.429 . . . . . . . A 561 GLY CA . 30437 1 170 . 1 1 37 37 GLY N N 15 108.919 . . . . . . . A 561 GLY N . 30437 1 171 . 1 1 38 38 GLY H H 1 8.683 . . . . . . . A 562 GLY H . 30437 1 172 . 1 1 38 38 GLY C C 13 173.795 . . . . . . . A 562 GLY C . 30437 1 173 . 1 1 38 38 GLY CA C 13 45.254 . . . . . . . A 562 GLY CA . 30437 1 174 . 1 1 38 38 GLY N N 15 106.604 . . . . . . . A 562 GLY N . 30437 1 175 . 1 1 39 39 PHE H H 1 7.577 . . . . . . . A 563 PHE H . 30437 1 176 . 1 1 39 39 PHE C C 13 174.426 . . . . . . . A 563 PHE C . 30437 1 177 . 1 1 39 39 PHE CA C 13 57.558 . . . . . . . A 563 PHE CA . 30437 1 178 . 1 1 39 39 PHE CB C 13 41.664 . . . . . . . A 563 PHE CB . 30437 1 179 . 1 1 39 39 PHE N N 15 120.041 . . . . . . . A 563 PHE N . 30437 1 180 . 1 1 40 40 TRP H H 1 9.042 . . . . . . . A 564 TRP H . 30437 1 181 . 1 1 40 40 TRP C C 13 171.833 . . . . . . . A 564 TRP C . 30437 1 182 . 1 1 40 40 TRP CA C 13 52.881 . . . . . . . A 564 TRP CA . 30437 1 183 . 1 1 40 40 TRP CB C 13 33.530 . . . . . . . A 564 TRP CB . 30437 1 184 . 1 1 40 40 TRP N N 15 123.469 . . . . . . . A 564 TRP N . 30437 1 185 . 1 1 41 41 GLU H H 1 8.334 . . . . . . . A 565 GLU H . 30437 1 186 . 1 1 41 41 GLU C C 13 177.217 . . . . . . . A 565 GLU C . 30437 1 187 . 1 1 41 41 GLU CA C 13 41.955 . . . . . . . A 565 GLU CA . 30437 1 188 . 1 1 41 41 GLU CB C 13 30.900 . . . . . . . A 565 GLU CB . 30437 1 189 . 1 1 41 41 GLU N N 15 121.955 . . . . . . . A 565 GLU N . 30437 1 190 . 1 1 42 42 GLY H H 1 9.477 . . . . . . . A 566 GLY H . 30437 1 191 . 1 1 42 42 GLY C C 13 169.328 . . . . . . . A 566 GLY C . 30437 1 192 . 1 1 42 42 GLY CA C 13 46.673 . . . . . . . A 566 GLY CA . 30437 1 193 . 1 1 42 42 GLY N N 15 114.532 . . . . . . . A 566 GLY N . 30437 1 194 . 1 1 43 43 SER H H 1 8.968 . . . . . . . A 567 SER H . 30437 1 195 . 1 1 43 43 SER C C 13 173.922 . . . . . . . A 567 SER C . 30437 1 196 . 1 1 43 43 SER CA C 13 54.886 . . . . . . . A 567 SER CA . 30437 1 197 . 1 1 43 43 SER CB C 13 65.770 . . . . . . . A 567 SER CB . 30437 1 198 . 1 1 43 43 SER N N 15 111.836 . . . . . . . A 567 SER N . 30437 1 199 . 1 1 44 44 ALA H H 1 8.686 . . . . . . . A 568 ALA H . 30437 1 200 . 1 1 44 44 ALA C C 13 177.270 . . . . . . . A 568 ALA C . 30437 1 201 . 1 1 44 44 ALA CA C 13 52.278 . . . . . . . A 568 ALA CA . 30437 1 202 . 1 1 44 44 ALA CB C 13 22.436 . . . . . . . A 568 ALA CB . 30437 1 203 . 1 1 44 44 ALA N N 15 126.557 . . . . . . . A 568 ALA N . 30437 1 204 . 1 1 45 45 ARG H H 1 9.793 . . . . . . . A 569 ARG H . 30437 1 205 . 1 1 45 45 ARG C C 13 175.819 . . . . . . . A 569 ARG C . 30437 1 206 . 1 1 45 45 ARG CA C 13 57.244 . . . . . . . A 569 ARG CA . 30437 1 207 . 1 1 45 45 ARG CB C 13 27.964 . . . . . . . A 569 ARG CB . 30437 1 208 . 1 1 45 45 ARG N N 15 122.153 . . . . . . . A 569 ARG N . 30437 1 209 . 1 1 46 46 GLY H H 1 8.678 . . . . . . . A 570 GLY H . 30437 1 210 . 1 1 46 46 GLY C C 13 173.904 . . . . . . . A 570 GLY C . 30437 1 211 . 1 1 46 46 GLY CA C 13 45.529 . . . . . . . A 570 GLY CA . 30437 1 212 . 1 1 46 46 GLY N N 15 104.351 . . . . . . . A 570 GLY N . 30437 1 213 . 1 1 47 47 HIS H H 1 8.029 . . . . . . . A 571 HIS H . 30437 1 214 . 1 1 47 47 HIS C C 13 175.934 . . . . . . . A 571 HIS C . 30437 1 215 . 1 1 47 47 HIS CA C 13 54.642 . . . . . . . A 571 HIS CA . 30437 1 216 . 1 1 47 47 HIS CB C 13 31.483 . . . . . . . A 571 HIS CB . 30437 1 217 . 1 1 47 47 HIS N N 15 120.146 . . . . . . . A 571 HIS N . 30437 1 218 . 1 1 48 48 ILE H H 1 8.535 . . . . . . . A 572 ILE H . 30437 1 219 . 1 1 48 48 ILE C C 13 176.152 . . . . . . . A 572 ILE C . 30437 1 220 . 1 1 48 48 ILE CA C 13 59.891 . . . . . . . A 572 ILE CA . 30437 1 221 . 1 1 48 48 ILE CB C 13 40.482 . . . . . . . A 572 ILE CB . 30437 1 222 . 1 1 48 48 ILE N N 15 121.682 . . . . . . . A 572 ILE N . 30437 1 223 . 1 1 49 49 GLY H H 1 9.043 . . . . . . . A 573 GLY H . 30437 1 224 . 1 1 49 49 GLY C C 13 170.978 . . . . . . . A 573 GLY C . 30437 1 225 . 1 1 49 49 GLY CA C 13 45.915 . . . . . . . A 573 GLY CA . 30437 1 226 . 1 1 49 49 GLY N N 15 115.046 . . . . . . . A 573 GLY N . 30437 1 227 . 1 1 50 50 TRP H H 1 8.627 . . . . . . . A 574 TRP H . 30437 1 228 . 1 1 50 50 TRP C C 13 176.325 . . . . . . . A 574 TRP C . 30437 1 229 . 1 1 50 50 TRP CA C 13 56.985 . . . . . . . A 574 TRP CA . 30437 1 230 . 1 1 50 50 TRP CB C 13 32.230 . . . . . . . A 574 TRP CB . 30437 1 231 . 1 1 50 50 TRP N N 15 121.204 . . . . . . . A 574 TRP N . 30437 1 232 . 1 1 51 51 PHE H H 1 8.945 . . . . . . . A 575 PHE H . 30437 1 233 . 1 1 51 51 PHE C C 13 170.820 . . . . . . . A 575 PHE C . 30437 1 234 . 1 1 51 51 PHE CA C 13 55.677 . . . . . . . A 575 PHE CA . 30437 1 235 . 1 1 51 51 PHE CB C 13 37.789 . . . . . . . A 575 PHE CB . 30437 1 236 . 1 1 51 51 PHE N N 15 115.500 . . . . . . . A 575 PHE N . 30437 1 237 . 1 1 52 52 PRO C C 13 177.520 . . . . . . . A 576 PRO C . 30437 1 238 . 1 1 52 52 PRO CA C 13 61.967 . . . . . . . A 576 PRO CA . 30437 1 239 . 1 1 52 52 PRO CB C 13 31.440 . . . . . . . A 576 PRO CB . 30437 1 240 . 1 1 53 53 ALA H H 1 8.118 . . . . . . . A 577 ALA H . 30437 1 241 . 1 1 53 53 ALA C C 13 178.912 . . . . . . . A 577 ALA C . 30437 1 242 . 1 1 53 53 ALA CA C 13 54.649 . . . . . . . A 577 ALA CA . 30437 1 243 . 1 1 53 53 ALA CB C 13 15.658 . . . . . . . A 577 ALA CB . 30437 1 244 . 1 1 53 53 ALA N N 15 129.873 . . . . . . . A 577 ALA N . 30437 1 245 . 1 1 54 54 GLU H H 1 8.002 . . . . . . . A 578 GLU H . 30437 1 246 . 1 1 54 54 GLU C C 13 176.844 . . . . . . . A 578 GLU C . 30437 1 247 . 1 1 54 54 GLU CA C 13 57.267 . . . . . . . A 578 GLU CA . 30437 1 248 . 1 1 54 54 GLU CB C 13 28.572 . . . . . . . A 578 GLU CB . 30437 1 249 . 1 1 54 54 GLU N N 15 111.241 . . . . . . . A 578 GLU N . 30437 1 250 . 1 1 55 55 CYS H H 1 7.703 . . . . . . . A 579 CYS H . 30437 1 251 . 1 1 55 55 CYS C C 13 174.604 . . . . . . . A 579 CYS C . 30437 1 252 . 1 1 55 55 CYS CA C 13 61.672 . . . . . . . A 579 CYS CA . 30437 1 253 . 1 1 55 55 CYS CB C 13 28.284 . . . . . . . A 579 CYS CB . 30437 1 254 . 1 1 55 55 CYS N N 15 115.075 . . . . . . . A 579 CYS N . 30437 1 255 . 1 1 56 56 VAL H H 1 7.676 . . . . . . . A 580 VAL H . 30437 1 256 . 1 1 56 56 VAL C C 13 173.739 . . . . . . . A 580 VAL C . 30437 1 257 . 1 1 56 56 VAL CA C 13 58.450 . . . . . . . A 580 VAL CA . 30437 1 258 . 1 1 56 56 VAL CB C 13 36.457 . . . . . . . A 580 VAL CB . 30437 1 259 . 1 1 56 56 VAL N N 15 110.062 . . . . . . . A 580 VAL N . 30437 1 260 . 1 1 57 57 GLU H H 1 8.931 . . . . . . . A 581 GLU H . 30437 1 261 . 1 1 57 57 GLU C C 13 174.589 . . . . . . . A 581 GLU C . 30437 1 262 . 1 1 57 57 GLU CA C 13 54.578 . . . . . . . A 581 GLU CA . 30437 1 263 . 1 1 57 57 GLU CB C 13 34.510 . . . . . . . A 581 GLU CB . 30437 1 264 . 1 1 57 57 GLU N N 15 118.523 . . . . . . . A 581 GLU N . 30437 1 265 . 1 1 58 58 GLU H H 1 8.966 . . . . . . . A 582 GLU H . 30437 1 266 . 1 1 58 58 GLU C C 13 176.654 . . . . . . . A 582 GLU C . 30437 1 267 . 1 1 58 58 GLU CA C 13 57.184 . . . . . . . A 582 GLU CA . 30437 1 268 . 1 1 58 58 GLU CB C 13 30.020 . . . . . . . A 582 GLU CB . 30437 1 269 . 1 1 58 58 GLU N N 15 125.911 . . . . . . . A 582 GLU N . 30437 1 270 . 1 1 59 59 VAL H H 1 8.209 . . . . . . . A 583 VAL H . 30437 1 271 . 1 1 59 59 VAL C C 13 175.635 . . . . . . . A 583 VAL C . 30437 1 272 . 1 1 59 59 VAL CA C 13 61.959 . . . . . . . A 583 VAL CA . 30437 1 273 . 1 1 59 59 VAL CB C 13 32.805 . . . . . . . A 583 VAL CB . 30437 1 274 . 1 1 59 59 VAL N N 15 124.613 . . . . . . . A 583 VAL N . 30437 1 275 . 1 1 60 60 GLN H H 1 8.581 . . . . . . . A 584 GLN H . 30437 1 276 . 1 1 60 60 GLN C C 13 175.288 . . . . . . . A 584 GLN C . 30437 1 277 . 1 1 60 60 GLN CA C 13 55.809 . . . . . . . A 584 GLN CA . 30437 1 278 . 1 1 60 60 GLN CB C 13 29.603 . . . . . . . A 584 GLN CB . 30437 1 279 . 1 1 60 60 GLN N N 15 125.340 . . . . . . . A 584 GLN N . 30437 1 280 . 1 1 61 61 SER H H 1 7.990 . . . . . . . A 585 SER H . 30437 1 281 . 1 1 61 61 SER CA C 13 60.086 . . . . . . . A 585 SER CA . 30437 1 282 . 1 1 61 61 SER CB C 13 64.944 . . . . . . . A 585 SER CB . 30437 1 283 . 1 1 61 61 SER N N 15 122.882 . . . . . . . A 585 SER N . 30437 1 stop_ save_