data_30438 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30438 _Entry.Title ; Solution structure of SH3 domain from Shank3 ; _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' 30438 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. . . . 30438 2 H. Vogel H. J. . . 30438 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PROTEIN BINDING' . 30438 PSD . 30438 'postsynaptic density' . 30438 'scaffold protein' . 30438 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30438 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 173 30438 '15N chemical shifts' 56 30438 '1H chemical shifts' 56 30438 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' 30438 1 . . 2018-08-07 2018-03-13 original author 'original release' 30438 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6CPK . 30438 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30438 _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. . . . 30438 1 2 Anton Skorobogatov A. . . . 30438 1 3 Aaron Yamniuk A. P. . . 30438 1 4 Hans Vogel H. J. . . 30438 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30438 _Assembly.ID 1 _Assembly.Name 'SH3 and multiple ankyrin repeat domains protein 3' _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 . . . . . . 30438 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30438 _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 ; MVPGRKFIAVKAHSPQGEGE IPLHRGEAVKVLSIGEGGFW EGTVKGRTGWFPADCVEEVQ M ; _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 6616.582 _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 ProSAP2 na 30438 1 'Proline-rich synapse-associated protein 2' na 30438 1 Shank3 na 30438 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 1 470 MET . 30438 1 2 471 VAL . 30438 1 3 472 PRO . 30438 1 4 473 GLY . 30438 1 5 474 ARG . 30438 1 6 475 LYS . 30438 1 7 476 PHE . 30438 1 8 477 ILE . 30438 1 9 478 ALA . 30438 1 10 479 VAL . 30438 1 11 480 LYS . 30438 1 12 481 ALA . 30438 1 13 482 HIS . 30438 1 14 483 SER . 30438 1 15 484 PRO . 30438 1 16 485 GLN . 30438 1 17 486 GLY . 30438 1 18 487 GLU . 30438 1 19 488 GLY . 30438 1 20 489 GLU . 30438 1 21 490 ILE . 30438 1 22 491 PRO . 30438 1 23 492 LEU . 30438 1 24 493 HIS . 30438 1 25 494 ARG . 30438 1 26 495 GLY . 30438 1 27 496 GLU . 30438 1 28 497 ALA . 30438 1 29 498 VAL . 30438 1 30 499 LYS . 30438 1 31 500 VAL . 30438 1 32 501 LEU . 30438 1 33 502 SER . 30438 1 34 503 ILE . 30438 1 35 504 GLY . 30438 1 36 505 GLU . 30438 1 37 506 GLY . 30438 1 38 507 GLY . 30438 1 39 508 PHE . 30438 1 40 509 TRP . 30438 1 41 510 GLU . 30438 1 42 511 GLY . 30438 1 43 512 THR . 30438 1 44 513 VAL . 30438 1 45 514 LYS . 30438 1 46 515 GLY . 30438 1 47 516 ARG . 30438 1 48 517 THR . 30438 1 49 518 GLY . 30438 1 50 519 TRP . 30438 1 51 520 PHE . 30438 1 52 521 PRO . 30438 1 53 522 ALA . 30438 1 54 523 ASP . 30438 1 55 524 CYS . 30438 1 56 525 VAL . 30438 1 57 526 GLU . 30438 1 58 527 GLU . 30438 1 59 528 VAL . 30438 1 60 529 GLN . 30438 1 61 530 MET . 30438 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 30438 1 . VAL 2 2 30438 1 . PRO 3 3 30438 1 . GLY 4 4 30438 1 . ARG 5 5 30438 1 . LYS 6 6 30438 1 . PHE 7 7 30438 1 . ILE 8 8 30438 1 . ALA 9 9 30438 1 . VAL 10 10 30438 1 . LYS 11 11 30438 1 . ALA 12 12 30438 1 . HIS 13 13 30438 1 . SER 14 14 30438 1 . PRO 15 15 30438 1 . GLN 16 16 30438 1 . GLY 17 17 30438 1 . GLU 18 18 30438 1 . GLY 19 19 30438 1 . GLU 20 20 30438 1 . ILE 21 21 30438 1 . PRO 22 22 30438 1 . LEU 23 23 30438 1 . HIS 24 24 30438 1 . ARG 25 25 30438 1 . GLY 26 26 30438 1 . GLU 27 27 30438 1 . ALA 28 28 30438 1 . VAL 29 29 30438 1 . LYS 30 30 30438 1 . VAL 31 31 30438 1 . LEU 32 32 30438 1 . SER 33 33 30438 1 . ILE 34 34 30438 1 . GLY 35 35 30438 1 . GLU 36 36 30438 1 . GLY 37 37 30438 1 . GLY 38 38 30438 1 . PHE 39 39 30438 1 . TRP 40 40 30438 1 . GLU 41 41 30438 1 . GLY 42 42 30438 1 . THR 43 43 30438 1 . VAL 44 44 30438 1 . LYS 45 45 30438 1 . GLY 46 46 30438 1 . ARG 47 47 30438 1 . THR 48 48 30438 1 . GLY 49 49 30438 1 . TRP 50 50 30438 1 . PHE 51 51 30438 1 . PRO 52 52 30438 1 . ALA 53 53 30438 1 . ASP 54 54 30438 1 . CYS 55 55 30438 1 . VAL 56 56 30438 1 . GLU 57 57 30438 1 . GLU 58 58 30438 1 . VAL 59 59 30438 1 . GLN 60 60 30438 1 . MET 61 61 30438 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 30438 _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 . . . . . . . . . . . 'SHANK3, KIAA1650, PROSAP2, PSAP2' . 30438 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 30438 _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 . . . . . . . . . . 30438 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30438 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-99% 13C; U-99% 15N] Shank3 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 'Shank3 SH3' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30438 1 2 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 30438 1 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 30438 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30438 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-99% 13C; U-99% 15N] Shank3 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 'Shank3 SH3' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30438 2 2 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 30438 2 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 30438 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30438 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-99% 15N] Shank3 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 'Shank3 SH3' '[U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30438 3 2 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 30438 3 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 30438 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30438 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM Shank3 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 'Shank3 SH3' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 30438 4 2 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 30438 4 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 30438 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 30438 _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 30438 1 pH 6.8 . pH 30438 1 pressure 1 . atm 30438 1 temperature 298 . K 30438 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30438 _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' . . 30438 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30438 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30438 _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' . . 30438 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30438 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30438 _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' . . 30438 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30438 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 30438 _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 30438 _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 . . . 30438 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 30438 _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 . . . . . . . . . . . . . . . . 30438 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30438 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30438 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30438 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30438 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30438 1 7 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30438 1 8 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30438 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30438 1 10 '2D NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30438 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30438 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 30438 _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 . . . . . 30438 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30438 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 30438 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 30438 _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' . . . 30438 1 2 '3D CBCA(CO)NH' . . . 30438 1 3 '3D HNCACB' . . . 30438 1 4 '3D HNCO' . . . 30438 1 5 '3D HN(CA)CO' . . . 30438 1 6 '3D HBHA(CO)NH' . . . 30438 1 7 '3D H(CCO)NH' . . . 30438 1 8 '3D C(CO)NH' . . . 30438 1 9 '3D 1H-13C NOESY' . . . 30438 1 10 '2D NOESY' . . . 30438 1 11 '3D 1H-15N NOESY' . . . 30438 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 13 175.412 . . . . . . . A 470 MET C . 30438 1 2 . 1 1 1 1 MET CA C 13 55.168 . . . . . . . A 470 MET CA . 30438 1 3 . 1 1 1 1 MET CB C 13 32.902 . . . . . . . A 470 MET CB . 30438 1 4 . 1 1 2 2 VAL H H 1 8.393 . . . . . . . A 471 VAL H . 30438 1 5 . 1 1 2 2 VAL C C 13 174.290 . . . . . . . A 471 VAL C . 30438 1 6 . 1 1 2 2 VAL CA C 13 60.758 . . . . . . . A 471 VAL CA . 30438 1 7 . 1 1 2 2 VAL CB C 13 32.424 . . . . . . . A 471 VAL CB . 30438 1 8 . 1 1 2 2 VAL N N 15 124.454 . . . . . . . A 471 VAL N . 30438 1 9 . 1 1 3 3 PRO C C 13 177.364 . . . . . . . A 472 PRO C . 30438 1 10 . 1 1 3 3 PRO CA C 13 63.614 . . . . . . . A 472 PRO CA . 30438 1 11 . 1 1 3 3 PRO CB C 13 32.162 . . . . . . . A 472 PRO CB . 30438 1 12 . 1 1 4 4 GLY H H 1 8.517 . . . . . . . A 473 GLY H . 30438 1 13 . 1 1 4 4 GLY C C 13 174.162 . . . . . . . A 473 GLY C . 30438 1 14 . 1 1 4 4 GLY CA C 13 45.528 . . . . . . . A 473 GLY CA . 30438 1 15 . 1 1 4 4 GLY N N 15 108.842 . . . . . . . A 473 GLY N . 30438 1 16 . 1 1 5 5 ARG H H 1 7.933 . . . . . . . A 474 ARG H . 30438 1 17 . 1 1 5 5 ARG C C 13 175.394 . . . . . . . A 474 ARG C . 30438 1 18 . 1 1 5 5 ARG CA C 13 55.800 . . . . . . . A 474 ARG CA . 30438 1 19 . 1 1 5 5 ARG CB C 13 32.108 . . . . . . . A 474 ARG CB . 30438 1 20 . 1 1 5 5 ARG N N 15 120.231 . . . . . . . A 474 ARG N . 30438 1 21 . 1 1 6 6 LYS H H 1 8.660 . . . . . . . A 475 LYS H . 30438 1 22 . 1 1 6 6 LYS C C 13 174.408 . . . . . . . A 475 LYS C . 30438 1 23 . 1 1 6 6 LYS CA C 13 55.554 . . . . . . . A 475 LYS CA . 30438 1 24 . 1 1 6 6 LYS CB C 13 34.560 . . . . . . . A 475 LYS CB . 30438 1 25 . 1 1 6 6 LYS N N 15 123.494 . . . . . . . A 475 LYS N . 30438 1 26 . 1 1 7 7 PHE H H 1 8.340 . . . . . . . A 476 PHE H . 30438 1 27 . 1 1 7 7 PHE C C 13 175.030 . . . . . . . A 476 PHE C . 30438 1 28 . 1 1 7 7 PHE CA C 13 57.100 . . . . . . . A 476 PHE CA . 30438 1 29 . 1 1 7 7 PHE CB C 13 43.462 . . . . . . . A 476 PHE CB . 30438 1 30 . 1 1 7 7 PHE N N 15 119.528 . . . . . . . A 476 PHE N . 30438 1 31 . 1 1 8 8 ILE H H 1 9.156 . . . . . . . A 477 ILE H . 30438 1 32 . 1 1 8 8 ILE C C 13 174.207 . . . . . . . A 477 ILE C . 30438 1 33 . 1 1 8 8 ILE CA C 13 58.313 . . . . . . . A 477 ILE CA . 30438 1 34 . 1 1 8 8 ILE CB C 13 42.804 . . . . . . . A 477 ILE CB . 30438 1 35 . 1 1 8 8 ILE N N 15 120.669 . . . . . . . A 477 ILE N . 30438 1 36 . 1 1 9 9 ALA H H 1 8.900 . . . . . . . A 478 ALA H . 30438 1 37 . 1 1 9 9 ALA C C 13 178.487 . . . . . . . A 478 ALA C . 30438 1 38 . 1 1 9 9 ALA CA C 13 52.008 . . . . . . . A 478 ALA CA . 30438 1 39 . 1 1 9 9 ALA CB C 13 18.314 . . . . . . . A 478 ALA CB . 30438 1 40 . 1 1 9 9 ALA N N 15 126.208 . . . . . . . A 478 ALA N . 30438 1 41 . 1 1 10 10 VAL H H 1 9.187 . . . . . . . A 479 VAL H . 30438 1 42 . 1 1 10 10 VAL C C 13 174.923 . . . . . . . A 479 VAL C . 30438 1 43 . 1 1 10 10 VAL CA C 13 61.090 . . . . . . . A 479 VAL CA . 30438 1 44 . 1 1 10 10 VAL CB C 13 32.352 . . . . . . . A 479 VAL CB . 30438 1 45 . 1 1 10 10 VAL N N 15 120.243 . . . . . . . A 479 VAL N . 30438 1 46 . 1 1 11 11 LYS H H 1 7.837 . . . . . . . A 480 LYS H . 30438 1 47 . 1 1 11 11 LYS C C 13 172.919 . . . . . . . A 480 LYS C . 30438 1 48 . 1 1 11 11 LYS CA C 13 55.118 . . . . . . . A 480 LYS CA . 30438 1 49 . 1 1 11 11 LYS CB C 13 36.581 . . . . . . . A 480 LYS CB . 30438 1 50 . 1 1 11 11 LYS N N 15 122.001 . . . . . . . A 480 LYS N . 30438 1 51 . 1 1 12 12 ALA H H 1 8.146 . . . . . . . A 481 ALA H . 30438 1 52 . 1 1 12 12 ALA C C 13 177.290 . . . . . . . A 481 ALA C . 30438 1 53 . 1 1 12 12 ALA CA C 13 51.214 . . . . . . . A 481 ALA CA . 30438 1 54 . 1 1 12 12 ALA CB C 13 19.977 . . . . . . . A 481 ALA CB . 30438 1 55 . 1 1 12 12 ALA N N 15 120.572 . . . . . . . A 481 ALA N . 30438 1 56 . 1 1 13 13 HIS H H 1 8.479 . . . . . . . A 482 HIS H . 30438 1 57 . 1 1 13 13 HIS C C 13 174.609 . . . . . . . A 482 HIS C . 30438 1 58 . 1 1 13 13 HIS CA C 13 57.087 . . . . . . . A 482 HIS CA . 30438 1 59 . 1 1 13 13 HIS CB C 13 35.198 . . . . . . . A 482 HIS CB . 30438 1 60 . 1 1 13 13 HIS N N 15 117.581 . . . . . . . A 482 HIS N . 30438 1 61 . 1 1 14 14 SER H H 1 7.765 . . . . . . . A 483 SER H . 30438 1 62 . 1 1 14 14 SER C C 13 171.253 . . . . . . . A 483 SER C . 30438 1 63 . 1 1 14 14 SER CA C 13 56.952 . . . . . . . A 483 SER CA . 30438 1 64 . 1 1 14 14 SER CB C 13 63.919 . . . . . . . A 483 SER CB . 30438 1 65 . 1 1 14 14 SER N N 15 124.617 . . . . . . . A 483 SER N . 30438 1 66 . 1 1 15 15 PRO C C 13 176.888 . . . . . . . A 484 PRO C . 30438 1 67 . 1 1 15 15 PRO CA C 13 63.560 . . . . . . . A 484 PRO CA . 30438 1 68 . 1 1 15 15 PRO CB C 13 33.059 . . . . . . . A 484 PRO CB . 30438 1 69 . 1 1 16 16 GLN H H 1 9.109 . . . . . . . A 485 GLN H . 30438 1 70 . 1 1 16 16 GLN C C 13 175.217 . . . . . . . A 485 GLN C . 30438 1 71 . 1 1 16 16 GLN CA C 13 55.143 . . . . . . . A 485 GLN CA . 30438 1 72 . 1 1 16 16 GLN CB C 13 30.041 . . . . . . . A 485 GLN CB . 30438 1 73 . 1 1 16 16 GLN N N 15 124.155 . . . . . . . A 485 GLN N . 30438 1 74 . 1 1 17 17 GLY H H 1 7.350 . . . . . . . A 486 GLY H . 30438 1 75 . 1 1 17 17 GLY C C 13 173.276 . . . . . . . A 486 GLY C . 30438 1 76 . 1 1 17 17 GLY CA C 13 44.518 . . . . . . . A 486 GLY CA . 30438 1 77 . 1 1 17 17 GLY N N 15 106.750 . . . . . . . A 486 GLY N . 30438 1 78 . 1 1 18 18 GLU H H 1 8.629 . . . . . . . A 487 GLU H . 30438 1 79 . 1 1 18 18 GLU C C 13 177.692 . . . . . . . A 487 GLU C . 30438 1 80 . 1 1 18 18 GLU CA C 13 57.761 . . . . . . . A 487 GLU CA . 30438 1 81 . 1 1 18 18 GLU CB C 13 29.860 . . . . . . . A 487 GLU CB . 30438 1 82 . 1 1 18 18 GLU N N 15 120.624 . . . . . . . A 487 GLU N . 30438 1 83 . 1 1 19 19 GLY H H 1 9.049 . . . . . . . A 488 GLY H . 30438 1 84 . 1 1 19 19 GLY C C 13 174.771 . . . . . . . A 488 GLY C . 30438 1 85 . 1 1 19 19 GLY CA C 13 45.522 . . . . . . . A 488 GLY CA . 30438 1 86 . 1 1 19 19 GLY N N 15 111.474 . . . . . . . A 488 GLY N . 30438 1 87 . 1 1 20 20 GLU H H 1 7.443 . . . . . . . A 489 GLU H . 30438 1 88 . 1 1 20 20 GLU C C 13 177.017 . . . . . . . A 489 GLU C . 30438 1 89 . 1 1 20 20 GLU CA C 13 55.358 . . . . . . . A 489 GLU CA . 30438 1 90 . 1 1 20 20 GLU CB C 13 33.435 . . . . . . . A 489 GLU CB . 30438 1 91 . 1 1 20 20 GLU N N 15 118.753 . . . . . . . A 489 GLU N . 30438 1 92 . 1 1 21 21 ILE H H 1 8.350 . . . . . . . A 490 ILE H . 30438 1 93 . 1 1 21 21 ILE C C 13 171.930 . . . . . . . A 490 ILE C . 30438 1 94 . 1 1 21 21 ILE CA C 13 57.427 . . . . . . . A 490 ILE CA . 30438 1 95 . 1 1 21 21 ILE CB C 13 39.528 . . . . . . . A 490 ILE CB . 30438 1 96 . 1 1 21 21 ILE N N 15 113.441 . . . . . . . A 490 ILE N . 30438 1 97 . 1 1 22 22 PRO C C 13 176.724 . . . . . . . A 491 PRO C . 30438 1 98 . 1 1 22 22 PRO CA C 13 61.316 . . . . . . . A 491 PRO CA . 30438 1 99 . 1 1 22 22 PRO CB C 13 32.263 . . . . . . . A 491 PRO CB . 30438 1 100 . 1 1 23 23 LEU H H 1 8.231 . . . . . . . A 492 LEU H . 30438 1 101 . 1 1 23 23 LEU C C 13 176.288 . . . . . . . A 492 LEU C . 30438 1 102 . 1 1 23 23 LEU CA C 13 54.094 . . . . . . . A 492 LEU CA . 30438 1 103 . 1 1 23 23 LEU CB C 13 46.842 . . . . . . . A 492 LEU CB . 30438 1 104 . 1 1 23 23 LEU N N 15 117.427 . . . . . . . A 492 LEU N . 30438 1 105 . 1 1 24 24 HIS H H 1 8.509 . . . . . . . A 493 HIS H . 30438 1 106 . 1 1 24 24 HIS C C 13 173.596 . . . . . . . A 493 HIS C . 30438 1 107 . 1 1 24 24 HIS CA C 13 53.952 . . . . . . . A 493 HIS CA . 30438 1 108 . 1 1 24 24 HIS CB C 13 30.520 . . . . . . . A 493 HIS CB . 30438 1 109 . 1 1 24 24 HIS N N 15 120.111 . . . . . . . A 493 HIS N . 30438 1 110 . 1 1 25 25 ARG H H 1 8.731 . . . . . . . A 494 ARG H . 30438 1 111 . 1 1 25 25 ARG C C 13 177.143 . . . . . . . A 494 ARG C . 30438 1 112 . 1 1 25 25 ARG CA C 13 58.803 . . . . . . . A 494 ARG CA . 30438 1 113 . 1 1 25 25 ARG CB C 13 29.810 . . . . . . . A 494 ARG CB . 30438 1 114 . 1 1 25 25 ARG N N 15 121.608 . . . . . . . A 494 ARG N . 30438 1 115 . 1 1 26 26 GLY H H 1 9.140 . . . . . . . A 495 GLY H . 30438 1 116 . 1 1 26 26 GLY C C 13 174.026 . . . . . . . A 495 GLY C . 30438 1 117 . 1 1 26 26 GLY CA C 13 45.251 . . . . . . . A 495 GLY CA . 30438 1 118 . 1 1 26 26 GLY N N 15 113.217 . . . . . . . A 495 GLY N . 30438 1 119 . 1 1 27 27 GLU H H 1 7.671 . . . . . . . A 496 GLU H . 30438 1 120 . 1 1 27 27 GLU C C 13 175.237 . . . . . . . A 496 GLU C . 30438 1 121 . 1 1 27 27 GLU CA C 13 56.940 . . . . . . . A 496 GLU CA . 30438 1 122 . 1 1 27 27 GLU CB C 13 30.379 . . . . . . . A 496 GLU CB . 30438 1 123 . 1 1 27 27 GLU N N 15 119.986 . . . . . . . A 496 GLU N . 30438 1 124 . 1 1 28 28 ALA H H 1 8.454 . . . . . . . A 497 ALA H . 30438 1 125 . 1 1 28 28 ALA C C 13 177.126 . . . . . . . A 497 ALA C . 30438 1 126 . 1 1 28 28 ALA CA C 13 52.376 . . . . . . . A 497 ALA CA . 30438 1 127 . 1 1 28 28 ALA CB C 13 19.323 . . . . . . . A 497 ALA CB . 30438 1 128 . 1 1 28 28 ALA N N 15 124.677 . . . . . . . A 497 ALA N . 30438 1 129 . 1 1 29 29 VAL H H 1 8.062 . . . . . . . A 498 VAL H . 30438 1 130 . 1 1 29 29 VAL C C 13 175.158 . . . . . . . A 498 VAL C . 30438 1 131 . 1 1 29 29 VAL CA C 13 61.054 . . . . . . . A 498 VAL CA . 30438 1 132 . 1 1 29 29 VAL CB C 13 35.206 . . . . . . . A 498 VAL CB . 30438 1 133 . 1 1 29 29 VAL N N 15 121.272 . . . . . . . A 498 VAL N . 30438 1 134 . 1 1 30 30 LYS H H 1 8.077 . . . . . . . A 499 LYS H . 30438 1 135 . 1 1 30 30 LYS C C 13 175.349 . . . . . . . A 499 LYS C . 30438 1 136 . 1 1 30 30 LYS CA C 13 54.978 . . . . . . . A 499 LYS CA . 30438 1 137 . 1 1 30 30 LYS CB C 13 33.202 . . . . . . . A 499 LYS CB . 30438 1 138 . 1 1 30 30 LYS N N 15 128.945 . . . . . . . A 499 LYS N . 30438 1 139 . 1 1 31 31 VAL H H 1 8.733 . . . . . . . A 500 VAL H . 30438 1 140 . 1 1 31 31 VAL C C 13 175.207 . . . . . . . A 500 VAL C . 30438 1 141 . 1 1 31 31 VAL CA C 13 64.147 . . . . . . . A 500 VAL CA . 30438 1 142 . 1 1 31 31 VAL CB C 13 32.200 . . . . . . . A 500 VAL CB . 30438 1 143 . 1 1 31 31 VAL N N 15 128.257 . . . . . . . A 500 VAL N . 30438 1 144 . 1 1 32 32 LEU H H 1 9.535 . . . . . . . A 501 LEU H . 30438 1 145 . 1 1 32 32 LEU C C 13 177.361 . . . . . . . A 501 LEU C . 30438 1 146 . 1 1 32 32 LEU CA C 13 55.354 . . . . . . . A 501 LEU CA . 30438 1 147 . 1 1 32 32 LEU CB C 13 44.059 . . . . . . . A 501 LEU CB . 30438 1 148 . 1 1 32 32 LEU N N 15 128.345 . . . . . . . A 501 LEU N . 30438 1 149 . 1 1 33 33 SER H H 1 7.613 . . . . . . . A 502 SER H . 30438 1 150 . 1 1 33 33 SER C C 13 171.165 . . . . . . . A 502 SER C . 30438 1 151 . 1 1 33 33 SER CA C 13 57.690 . . . . . . . A 502 SER CA . 30438 1 152 . 1 1 33 33 SER CB C 13 64.823 . . . . . . . A 502 SER CB . 30438 1 153 . 1 1 33 33 SER N N 15 111.714 . . . . . . . A 502 SER N . 30438 1 154 . 1 1 34 34 ILE H H 1 8.232 . . . . . . . A 503 ILE H . 30438 1 155 . 1 1 34 34 ILE C C 13 176.343 . . . . . . . A 503 ILE C . 30438 1 156 . 1 1 34 34 ILE CA C 13 60.379 . . . . . . . A 503 ILE CA . 30438 1 157 . 1 1 34 34 ILE CB C 13 38.480 . . . . . . . A 503 ILE CB . 30438 1 158 . 1 1 34 34 ILE N N 15 121.975 . . . . . . . A 503 ILE N . 30438 1 159 . 1 1 35 35 GLY H H 1 7.881 . . . . . . . A 504 GLY H . 30438 1 160 . 1 1 35 35 GLY C C 13 173.780 . . . . . . . A 504 GLY C . 30438 1 161 . 1 1 35 35 GLY CA C 13 44.762 . . . . . . . A 504 GLY CA . 30438 1 162 . 1 1 35 35 GLY N N 15 114.028 . . . . . . . A 504 GLY N . 30438 1 163 . 1 1 36 36 GLU H H 1 8.566 . . . . . . . A 505 GLU H . 30438 1 164 . 1 1 36 36 GLU C C 13 178.047 . . . . . . . A 505 GLU C . 30438 1 165 . 1 1 36 36 GLU CA C 13 56.024 . . . . . . . A 505 GLU CA . 30438 1 166 . 1 1 36 36 GLU CB C 13 30.702 . . . . . . . A 505 GLU CB . 30438 1 167 . 1 1 36 36 GLU N N 15 119.570 . . . . . . . A 505 GLU N . 30438 1 168 . 1 1 37 37 GLY H H 1 8.885 . . . . . . . A 506 GLY H . 30438 1 169 . 1 1 37 37 GLY C C 13 175.221 . . . . . . . A 506 GLY C . 30438 1 170 . 1 1 37 37 GLY CA C 13 46.268 . . . . . . . A 506 GLY CA . 30438 1 171 . 1 1 37 37 GLY N N 15 109.023 . . . . . . . A 506 GLY N . 30438 1 172 . 1 1 38 38 GLY H H 1 8.612 . . . . . . . A 507 GLY H . 30438 1 173 . 1 1 38 38 GLY C C 13 173.841 . . . . . . . A 507 GLY C . 30438 1 174 . 1 1 38 38 GLY CA C 13 45.251 . . . . . . . A 507 GLY CA . 30438 1 175 . 1 1 38 38 GLY N N 15 106.869 . . . . . . . A 507 GLY N . 30438 1 176 . 1 1 39 39 PHE H H 1 7.675 . . . . . . . A 508 PHE H . 30438 1 177 . 1 1 39 39 PHE C C 13 174.502 . . . . . . . A 508 PHE C . 30438 1 178 . 1 1 39 39 PHE CA C 13 57.367 . . . . . . . A 508 PHE CA . 30438 1 179 . 1 1 39 39 PHE CB C 13 41.790 . . . . . . . A 508 PHE CB . 30438 1 180 . 1 1 39 39 PHE N N 15 119.700 . . . . . . . A 508 PHE N . 30438 1 181 . 1 1 40 40 TRP H H 1 9.074 . . . . . . . A 509 TRP H . 30438 1 182 . 1 1 40 40 TRP C C 13 171.740 . . . . . . . A 509 TRP C . 30438 1 183 . 1 1 40 40 TRP CA C 13 53.222 . . . . . . . A 509 TRP CA . 30438 1 184 . 1 1 40 40 TRP CB C 13 33.495 . . . . . . . A 509 TRP CB . 30438 1 185 . 1 1 40 40 TRP N N 15 123.405 . . . . . . . A 509 TRP N . 30438 1 186 . 1 1 41 41 GLU H H 1 8.230 . . . . . . . A 510 GLU H . 30438 1 187 . 1 1 41 41 GLU C C 13 177.111 . . . . . . . A 510 GLU C . 30438 1 188 . 1 1 41 41 GLU CA C 13 52.837 . . . . . . . A 510 GLU CA . 30438 1 189 . 1 1 41 41 GLU CB C 13 31.585 . . . . . . . A 510 GLU CB . 30438 1 190 . 1 1 41 41 GLU N N 15 121.513 . . . . . . . A 510 GLU N . 30438 1 191 . 1 1 42 42 GLY H H 1 9.381 . . . . . . . A 511 GLY H . 30438 1 192 . 1 1 42 42 GLY C C 13 169.797 . . . . . . . A 511 GLY C . 30438 1 193 . 1 1 42 42 GLY CA C 13 46.493 . . . . . . . A 511 GLY CA . 30438 1 194 . 1 1 42 42 GLY N N 15 114.274 . . . . . . . A 511 GLY N . 30438 1 195 . 1 1 43 43 THR H H 1 9.048 . . . . . . . A 512 THR H . 30438 1 196 . 1 1 43 43 THR C C 13 174.541 . . . . . . . A 512 THR C . 30438 1 197 . 1 1 43 43 THR CA C 13 61.032 . . . . . . . A 512 THR CA . 30438 1 198 . 1 1 43 43 THR CB C 13 71.230 . . . . . . . A 512 THR CB . 30438 1 199 . 1 1 43 43 THR N N 15 114.546 . . . . . . . A 512 THR N . 30438 1 200 . 1 1 44 44 VAL H H 1 9.109 . . . . . . . A 513 VAL H . 30438 1 201 . 1 1 44 44 VAL C C 13 175.295 . . . . . . . A 513 VAL C . 30438 1 202 . 1 1 44 44 VAL CA C 13 61.569 . . . . . . . A 513 VAL CA . 30438 1 203 . 1 1 44 44 VAL CB C 13 35.043 . . . . . . . A 513 VAL CB . 30438 1 204 . 1 1 44 44 VAL N N 15 128.196 . . . . . . . A 513 VAL N . 30438 1 205 . 1 1 45 45 LYS H H 1 9.530 . . . . . . . A 514 LYS H . 30438 1 206 . 1 1 45 45 LYS C C 13 176.538 . . . . . . . A 514 LYS C . 30438 1 207 . 1 1 45 45 LYS CA C 13 57.340 . . . . . . . A 514 LYS CA . 30438 1 208 . 1 1 45 45 LYS CB C 13 30.310 . . . . . . . A 514 LYS CB . 30438 1 209 . 1 1 45 45 LYS N N 15 127.790 . . . . . . . A 514 LYS N . 30438 1 210 . 1 1 46 46 GLY H H 1 8.520 . . . . . . . A 515 GLY H . 30438 1 211 . 1 1 46 46 GLY C C 13 173.883 . . . . . . . A 515 GLY C . 30438 1 212 . 1 1 46 46 GLY CA C 13 45.756 . . . . . . . A 515 GLY CA . 30438 1 213 . 1 1 46 46 GLY N N 15 104.790 . . . . . . . A 515 GLY N . 30438 1 214 . 1 1 47 47 ARG H H 1 8.178 . . . . . . . A 516 ARG H . 30438 1 215 . 1 1 47 47 ARG C C 13 174.425 . . . . . . . A 516 ARG C . 30438 1 216 . 1 1 47 47 ARG CA C 13 54.938 . . . . . . . A 516 ARG CA . 30438 1 217 . 1 1 47 47 ARG CB C 13 32.214 . . . . . . . A 516 ARG CB . 30438 1 218 . 1 1 47 47 ARG N N 15 122.278 . . . . . . . A 516 ARG N . 30438 1 219 . 1 1 48 48 THR H H 1 8.665 . . . . . . . A 517 THR H . 30438 1 220 . 1 1 48 48 THR C C 13 173.883 . . . . . . . A 517 THR C . 30438 1 221 . 1 1 48 48 THR CA C 13 61.229 . . . . . . . A 517 THR CA . 30438 1 222 . 1 1 48 48 THR CB C 13 70.974 . . . . . . . A 517 THR CB . 30438 1 223 . 1 1 48 48 THR N N 15 120.143 . . . . . . . A 517 THR N . 30438 1 224 . 1 1 49 49 GLY H H 1 9.063 . . . . . . . A 518 GLY H . 30438 1 225 . 1 1 49 49 GLY C C 13 170.500 . . . . . . . A 518 GLY C . 30438 1 226 . 1 1 49 49 GLY CA C 13 46.142 . . . . . . . A 518 GLY CA . 30438 1 227 . 1 1 49 49 GLY N N 15 114.756 . . . . . . . A 518 GLY N . 30438 1 228 . 1 1 50 50 TRP H H 1 8.692 . . . . . . . A 519 TRP H . 30438 1 229 . 1 1 50 50 TRP C C 13 176.309 . . . . . . . A 519 TRP C . 30438 1 230 . 1 1 50 50 TRP CA C 13 56.842 . . . . . . . A 519 TRP CA . 30438 1 231 . 1 1 50 50 TRP CB C 13 32.055 . . . . . . . A 519 TRP CB . 30438 1 232 . 1 1 50 50 TRP N N 15 120.647 . . . . . . . A 519 TRP N . 30438 1 233 . 1 1 51 51 PHE H H 1 8.865 . . . . . . . A 520 PHE H . 30438 1 234 . 1 1 51 51 PHE C C 13 170.823 . . . . . . . A 520 PHE C . 30438 1 235 . 1 1 51 51 PHE CA C 13 55.001 . . . . . . . A 520 PHE CA . 30438 1 236 . 1 1 51 51 PHE CB C 13 38.045 . . . . . . . A 520 PHE CB . 30438 1 237 . 1 1 51 51 PHE N N 15 115.089 . . . . . . . A 520 PHE N . 30438 1 238 . 1 1 52 52 PRO C C 13 177.642 . . . . . . . A 521 PRO C . 30438 1 239 . 1 1 52 52 PRO CA C 13 62.194 . . . . . . . A 521 PRO CA . 30438 1 240 . 1 1 52 52 PRO CB C 13 31.322 . . . . . . . A 521 PRO CB . 30438 1 241 . 1 1 53 53 ALA H H 1 8.161 . . . . . . . A 522 ALA H . 30438 1 242 . 1 1 53 53 ALA C C 13 178.027 . . . . . . . A 522 ALA C . 30438 1 243 . 1 1 53 53 ALA CA C 13 54.805 . . . . . . . A 522 ALA CA . 30438 1 244 . 1 1 53 53 ALA CB C 13 16.384 . . . . . . . A 522 ALA CB . 30438 1 245 . 1 1 53 53 ALA N N 15 127.876 . . . . . . . A 522 ALA N . 30438 1 246 . 1 1 54 54 ASP H H 1 7.795 . . . . . . . A 523 ASP H . 30438 1 247 . 1 1 54 54 ASP C C 13 177.019 . . . . . . . A 523 ASP C . 30438 1 248 . 1 1 54 54 ASP CA C 13 54.606 . . . . . . . A 523 ASP CA . 30438 1 249 . 1 1 54 54 ASP CB C 13 39.516 . . . . . . . A 523 ASP CB . 30438 1 250 . 1 1 54 54 ASP N N 15 111.403 . . . . . . . A 523 ASP N . 30438 1 251 . 1 1 55 55 CYS H H 1 7.766 . . . . . . . A 524 CYS H . 30438 1 252 . 1 1 55 55 CYS C C 13 175.065 . . . . . . . A 524 CYS C . 30438 1 253 . 1 1 55 55 CYS CA C 13 61.562 . . . . . . . A 524 CYS CA . 30438 1 254 . 1 1 55 55 CYS CB C 13 28.738 . . . . . . . A 524 CYS CB . 30438 1 255 . 1 1 55 55 CYS N N 15 113.940 . . . . . . . A 524 CYS N . 30438 1 256 . 1 1 56 56 VAL H H 1 7.540 . . . . . . . A 525 VAL H . 30438 1 257 . 1 1 56 56 VAL C C 13 173.687 . . . . . . . A 525 VAL C . 30438 1 258 . 1 1 56 56 VAL CA C 13 58.746 . . . . . . . A 525 VAL CA . 30438 1 259 . 1 1 56 56 VAL CB C 13 36.160 . . . . . . . A 525 VAL CB . 30438 1 260 . 1 1 56 56 VAL N N 15 110.406 . . . . . . . A 525 VAL N . 30438 1 261 . 1 1 57 57 GLU H H 1 8.887 . . . . . . . A 526 GLU H . 30438 1 262 . 1 1 57 57 GLU C C 13 174.509 . . . . . . . A 526 GLU C . 30438 1 263 . 1 1 57 57 GLU CA C 13 54.695 . . . . . . . A 526 GLU CA . 30438 1 264 . 1 1 57 57 GLU CB C 13 34.688 . . . . . . . A 526 GLU CB . 30438 1 265 . 1 1 57 57 GLU N N 15 119.184 . . . . . . . A 526 GLU N . 30438 1 266 . 1 1 58 58 GLU H H 1 8.904 . . . . . . . A 527 GLU H . 30438 1 267 . 1 1 58 58 GLU C C 13 176.438 . . . . . . . A 527 GLU C . 30438 1 268 . 1 1 58 58 GLU CA C 13 56.328 . . . . . . . A 527 GLU CA . 30438 1 269 . 1 1 58 58 GLU CB C 13 30.050 . . . . . . . A 527 GLU CB . 30438 1 270 . 1 1 58 58 GLU N N 15 125.321 . . . . . . . A 527 GLU N . 30438 1 271 . 1 1 59 59 VAL H H 1 8.379 . . . . . . . A 528 VAL H . 30438 1 272 . 1 1 59 59 VAL C C 13 175.379 . . . . . . . A 528 VAL C . 30438 1 273 . 1 1 59 59 VAL CA C 13 61.718 . . . . . . . A 528 VAL CA . 30438 1 274 . 1 1 59 59 VAL CB C 13 33.143 . . . . . . . A 528 VAL CB . 30438 1 275 . 1 1 59 59 VAL N N 15 125.408 . . . . . . . A 528 VAL N . 30438 1 276 . 1 1 60 60 GLN H H 1 8.578 . . . . . . . A 529 GLN H . 30438 1 277 . 1 1 60 60 GLN C C 13 175.027 . . . . . . . A 529 GLN C . 30438 1 278 . 1 1 60 60 GLN CA C 13 55.720 . . . . . . . A 529 GLN CA . 30438 1 279 . 1 1 60 60 GLN CB C 13 29.400 . . . . . . . A 529 GLN CB . 30438 1 280 . 1 1 60 60 GLN N N 15 125.370 . . . . . . . A 529 GLN N . 30438 1 281 . 1 1 61 61 MET H H 1 8.050 . . . . . . . A 530 MET H . 30438 1 282 . 1 1 61 61 MET C C 13 180.760 . . . . . . . A 530 MET C . 30438 1 283 . 1 1 61 61 MET CA C 13 56.960 . . . . . . . A 530 MET CA . 30438 1 284 . 1 1 61 61 MET CB C 13 33.826 . . . . . . . A 530 MET CB . 30438 1 285 . 1 1 61 61 MET N N 15 127.328 . . . . . . . A 530 MET N . 30438 1 stop_ save_