data_50451 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50451 _Entry.Title ; DegP-PDZ2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-09-02 _Entry.Accession_date 2020-09-02 _Entry.Last_release_date 2020-09-02 _Entry.Original_release_date 2020-09-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 'PDZ2 domain of DegP serine protease' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Darius Sulskis . . . 0000-0002-6925-4469 50451 2 Johannes Thoma . . . 0000-0003-3584-8274 50451 3 Bjorn Burmann . M. . 0000-0002-3135-7964 50451 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Chemistry and Molecular Biology, University of Gothenburg' . 50451 2 . 'Wallenberg Centre for Molecular and Translational Medicine, University of Gothenburg' . 50451 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50451 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 120 50451 '15N chemical shifts' 62 50451 '1H chemical shifts' 63 50451 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 . . 2021-12-09 2020-09-02 update BMRB 'update entry citation' 50451 1 . . 2021-10-15 2020-09-02 original author 'original release' 50451 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50450 'PDZ1 domain of DegP' 50451 BMRB 50452 'PDZ1-PDZ2 domains of DegP, 25C' 50451 BMRB 50453 'PDZ1-PDZ2 domains of DegP, 50C' 50451 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50451 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34878848 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural basis of DegP protease temperature-dependent activation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science Advances' _Citation.Journal_volume 7 _Citation.Journal_issue 50 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first eabj1816 _Citation.Page_last eabj1816 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Darius Sulskis . . . . 50451 1 2 Johannes Thoma . . . . 50451 1 3 Bjorn Burmann . M. . . 50451 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID DegP 50451 1 'E. coli' 50451 1 HtrA 50451 1 PDZ2 50451 1 'serine protease' 50451 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50451 _Assembly.ID 1 _Assembly.Name 'PDZ2 domain of DegP' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 9860 _Assembly.Enzyme_commission_number . _Assembly.Details 'Regulatory PDZ1 domain of DegP serine protease' _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 PDZ2 1 $entity_1 . . yes native no no . 'regulatory domain' . 50451 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1KY9 . . X-ray 2.8 'Structure of full-lenght DegP' . 50451 1 yes PDB 3CS0 . . X-ray 2.0 'Crystal structure DegP 24-mer' . 50451 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'The main biological function of DegP serine protease is a protein control during stress conditions in E. coli.' 50451 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50451 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; QNQVDSSSIFNGIEGAEMSN KGKDQGVVVNNVKTGTPAAQ IGLKKGDVIIGANQQAVKNI AELRKVLDSKPSVLALNIQR GDSTIYLLMQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'PDZ2 domain (359-448 a.a.) of DegP' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment PDZ2 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9510 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P0C0V0 . DegP . . . . . . . . . . . . . . 50451 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Serine protease; heat shock protein' 50451 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 1 359 GLN . 50451 1 2 360 ASN . 50451 1 3 361 GLN . 50451 1 4 362 VAL . 50451 1 5 363 ASP . 50451 1 6 364 SER . 50451 1 7 365 SER . 50451 1 8 366 SER . 50451 1 9 367 ILE . 50451 1 10 368 PHE . 50451 1 11 369 ASN . 50451 1 12 370 GLY . 50451 1 13 371 ILE . 50451 1 14 372 GLU . 50451 1 15 373 GLY . 50451 1 16 374 ALA . 50451 1 17 375 GLU . 50451 1 18 376 MET . 50451 1 19 377 SER . 50451 1 20 378 ASN . 50451 1 21 379 LYS . 50451 1 22 380 GLY . 50451 1 23 381 LYS . 50451 1 24 382 ASP . 50451 1 25 383 GLN . 50451 1 26 384 GLY . 50451 1 27 385 VAL . 50451 1 28 386 VAL . 50451 1 29 387 VAL . 50451 1 30 388 ASN . 50451 1 31 389 ASN . 50451 1 32 390 VAL . 50451 1 33 391 LYS . 50451 1 34 392 THR . 50451 1 35 393 GLY . 50451 1 36 394 THR . 50451 1 37 395 PRO . 50451 1 38 396 ALA . 50451 1 39 397 ALA . 50451 1 40 398 GLN . 50451 1 41 399 ILE . 50451 1 42 400 GLY . 50451 1 43 401 LEU . 50451 1 44 402 LYS . 50451 1 45 403 LYS . 50451 1 46 404 GLY . 50451 1 47 405 ASP . 50451 1 48 406 VAL . 50451 1 49 407 ILE . 50451 1 50 408 ILE . 50451 1 51 409 GLY . 50451 1 52 410 ALA . 50451 1 53 411 ASN . 50451 1 54 412 GLN . 50451 1 55 413 GLN . 50451 1 56 414 ALA . 50451 1 57 415 VAL . 50451 1 58 416 LYS . 50451 1 59 417 ASN . 50451 1 60 418 ILE . 50451 1 61 419 ALA . 50451 1 62 420 GLU . 50451 1 63 421 LEU . 50451 1 64 422 ARG . 50451 1 65 423 LYS . 50451 1 66 424 VAL . 50451 1 67 425 LEU . 50451 1 68 426 ASP . 50451 1 69 427 SER . 50451 1 70 428 LYS . 50451 1 71 429 PRO . 50451 1 72 430 SER . 50451 1 73 431 VAL . 50451 1 74 432 LEU . 50451 1 75 433 ALA . 50451 1 76 434 LEU . 50451 1 77 435 ASN . 50451 1 78 436 ILE . 50451 1 79 437 GLN . 50451 1 80 438 ARG . 50451 1 81 439 GLY . 50451 1 82 440 ASP . 50451 1 83 441 SER . 50451 1 84 442 THR . 50451 1 85 443 ILE . 50451 1 86 444 TYR . 50451 1 87 445 LEU . 50451 1 88 446 LEU . 50451 1 89 447 MET . 50451 1 90 448 GLN . 50451 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 . GLN 1 1 50451 1 . ASN 2 2 50451 1 . GLN 3 3 50451 1 . VAL 4 4 50451 1 . ASP 5 5 50451 1 . SER 6 6 50451 1 . SER 7 7 50451 1 . SER 8 8 50451 1 . ILE 9 9 50451 1 . PHE 10 10 50451 1 . ASN 11 11 50451 1 . GLY 12 12 50451 1 . ILE 13 13 50451 1 . GLU 14 14 50451 1 . GLY 15 15 50451 1 . ALA 16 16 50451 1 . GLU 17 17 50451 1 . MET 18 18 50451 1 . SER 19 19 50451 1 . ASN 20 20 50451 1 . LYS 21 21 50451 1 . GLY 22 22 50451 1 . LYS 23 23 50451 1 . ASP 24 24 50451 1 . GLN 25 25 50451 1 . GLY 26 26 50451 1 . VAL 27 27 50451 1 . VAL 28 28 50451 1 . VAL 29 29 50451 1 . ASN 30 30 50451 1 . ASN 31 31 50451 1 . VAL 32 32 50451 1 . LYS 33 33 50451 1 . THR 34 34 50451 1 . GLY 35 35 50451 1 . THR 36 36 50451 1 . PRO 37 37 50451 1 . ALA 38 38 50451 1 . ALA 39 39 50451 1 . GLN 40 40 50451 1 . ILE 41 41 50451 1 . GLY 42 42 50451 1 . LEU 43 43 50451 1 . LYS 44 44 50451 1 . LYS 45 45 50451 1 . GLY 46 46 50451 1 . ASP 47 47 50451 1 . VAL 48 48 50451 1 . ILE 49 49 50451 1 . ILE 50 50 50451 1 . GLY 51 51 50451 1 . ALA 52 52 50451 1 . ASN 53 53 50451 1 . GLN 54 54 50451 1 . GLN 55 55 50451 1 . ALA 56 56 50451 1 . VAL 57 57 50451 1 . LYS 58 58 50451 1 . ASN 59 59 50451 1 . ILE 60 60 50451 1 . ALA 61 61 50451 1 . GLU 62 62 50451 1 . LEU 63 63 50451 1 . ARG 64 64 50451 1 . LYS 65 65 50451 1 . VAL 66 66 50451 1 . LEU 67 67 50451 1 . ASP 68 68 50451 1 . SER 69 69 50451 1 . LYS 70 70 50451 1 . PRO 71 71 50451 1 . SER 72 72 50451 1 . VAL 73 73 50451 1 . LEU 74 74 50451 1 . ALA 75 75 50451 1 . LEU 76 76 50451 1 . ASN 77 77 50451 1 . ILE 78 78 50451 1 . GLN 79 79 50451 1 . ARG 80 80 50451 1 . GLY 81 81 50451 1 . ASP 82 82 50451 1 . SER 83 83 50451 1 . THR 84 84 50451 1 . ILE 85 85 50451 1 . TYR 86 86 50451 1 . LEU 87 87 50451 1 . LEU 88 88 50451 1 . MET 89 89 50451 1 . GLN 90 90 50451 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50451 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli K12 . . . . . . . . . . degP . 50451 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50451 _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' . . . Escherichia coli 'BL21 (DE3)' . . plasmid . . pET28a(+) . . . 50451 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50451 _Sample.ID 1 _Sample.Name PDZ2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.08 mM 15N13C- PDZ2 domain 25 mM KPi, 1 mM EDTA, 1 mM TCEP, pH 7.0, 50C' _Sample.Aggregate_sample_number 1 _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 'PDZ2 domain of DegP' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.08 . . mM . . . . 50451 1 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 50451 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 50451 1 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50451 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 50451 1 6 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 50451 1 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 50451 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'High temp conditions' _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' 25 . mM 50451 1 pH 7.0 . pH 50451 1 pressure 1 . atm 50451 1 temperature 323 . K 50451 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50451 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details "Bruker's TopSpin(tm) software package for NMR data analysis and the acquisition and processing of NMR spectra." loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50451 1 'data analysis' . 50451 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50451 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details ; CARA is an application for the analysis of NMR spectra and computer aided resonance assignment developed in the group of Prof. Dr. Kurt Wuthrich at the Institute of Molecular Biology and Biophysics, ETH Zurich. ; loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50451 2 'chemical shift calculation' . 50451 2 'data analysis' . 50451 2 'peak picking' . 50451 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50451 _Software.ID 3 _Software.Type . _Software.Name qMDD _Software.Version 3.2 _Software.DOI . _Software.Details ; qMDD is a Graphical User Interface for MDDNMR software written in Python and uses PySide as a bindings for the Qt cross-platform application and UI framework. ; loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50451 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50451 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version 9.6 _Software.DOI . _Software.Details ; NMRPipe is an extensive software system for processing, analyzing, and exploiting multidimensional NMR spectroscopic data. ; loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50451 4 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 50451 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 800#2 _NMR_spectrometer.Details 'Oxford 800 magnet, Bruker Avance III HD spectrometer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50451 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50451 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50451 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50451 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50451 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 50451 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 0.00 na indirect 0.251449530 . . . . . 50451 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50451 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50451 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 50451 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name PDZ2_assign _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 TROSY' . . . 50451 1 2 '3D HNCA' . . . 50451 1 3 '3D HNCO' . . . 50451 1 4 '3D HNCACB' . . . 50451 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'TROSY offset' 'all nitrogens' 15 45 . 50451 1 'TROSY offset' 'all 1H' 1 45 . 50451 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50451 1 2 $software_2 . . 50451 1 3 $software_3 . . 50451 1 4 $software_4 . . 50451 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 9 9 ILE H H 1 7.673 0.020 . 1 . . . . . 367 ILE H . 50451 1 2 . 1 . 1 9 9 ILE CA C 13 60.794 0.3 . 1 . . . . . 367 ILE CA . 50451 1 3 . 1 . 1 9 9 ILE CB C 13 37.696 0.3 . 1 . . . . . 367 ILE CB . 50451 1 4 . 1 . 1 9 9 ILE N N 15 120.066 0.3 . 1 . . . . . 367 ILE N . 50451 1 5 . 1 . 1 14 14 GLU H H 1 8.691 0.020 . 1 . . . . . 372 GLU H . 50451 1 6 . 1 . 1 14 14 GLU CA C 13 59.121 0.3 . 1 . . . . . 372 GLU CA . 50451 1 7 . 1 . 1 14 14 GLU CB C 13 29.767 0.3 . 1 . . . . . 372 GLU CB . 50451 1 8 . 1 . 1 14 14 GLU N N 15 128.350 0.3 . 1 . . . . . 372 GLU N . 50451 1 9 . 1 . 1 15 15 GLY H H 1 8.819 0.020 . 1 . . . . . 373 GLY H . 50451 1 10 . 1 . 1 15 15 GLY CA C 13 45.134 0.3 . 1 . . . . . 373 GLY CA . 50451 1 11 . 1 . 1 15 15 GLY N N 15 113.718 0.3 . 1 . . . . . 373 GLY N . 50451 1 12 . 1 . 1 16 16 ALA H H 1 8.522 0.020 . 1 . . . . . 374 ALA H . 50451 1 13 . 1 . 1 16 16 ALA CA C 13 49.767 0.3 . 1 . . . . . 374 ALA CA . 50451 1 14 . 1 . 1 16 16 ALA CB C 13 21.482 0.3 . 1 . . . . . 374 ALA CB . 50451 1 15 . 1 . 1 16 16 ALA N N 15 123.028 0.3 . 1 . . . . . 374 ALA N . 50451 1 16 . 1 . 1 17 17 GLU H H 1 8.325 0.020 . 1 . . . . . 375 GLU H . 50451 1 17 . 1 . 1 17 17 GLU CA C 13 55.736 0.3 . 1 . . . . . 375 GLU CA . 50451 1 18 . 1 . 1 17 17 GLU CB C 13 32.172 0.3 . 1 . . . . . 375 GLU CB . 50451 1 19 . 1 . 1 17 17 GLU N N 15 122.559 0.3 . 1 . . . . . 375 GLU N . 50451 1 20 . 1 . 1 18 18 MET H H 1 8.888 0.020 . 1 . . . . . 376 MET H . 50451 1 21 . 1 . 1 18 18 MET CA C 13 54.845 0.3 . 1 . . . . . 376 MET CA . 50451 1 22 . 1 . 1 18 18 MET CB C 13 37.161 0.3 . 1 . . . . . 376 MET CB . 50451 1 23 . 1 . 1 18 18 MET N N 15 123.889 0.3 . 1 . . . . . 376 MET N . 50451 1 24 . 1 . 1 19 19 SER H H 1 9.214 0.020 . 1 . . . . . 377 SER H . 50451 1 25 . 1 . 1 19 19 SER CA C 13 57.606 0.3 . 1 . . . . . 377 SER CA . 50451 1 26 . 1 . 1 19 19 SER CB C 13 66.381 0.3 . 1 . . . . . 377 SER CB . 50451 1 27 . 1 . 1 19 19 SER N N 15 114.423 0.3 . 1 . . . . . 377 SER N . 50451 1 28 . 1 . 1 21 21 LYS H H 1 8.971 0.020 . 1 . . . . . 379 LYS H . 50451 1 29 . 1 . 1 21 21 LYS CA C 13 57.339 0.3 . 1 . . . . . 379 LYS CA . 50451 1 30 . 1 . 1 21 21 LYS CB C 13 38.015 0.3 . 1 . . . . . 379 LYS CB . 50451 1 31 . 1 . 1 21 21 LYS N N 15 126.181 0.3 . 1 . . . . . 379 LYS N . 50451 1 32 . 1 . 1 24 24 ASP H H 1 8.783 0.020 . 1 . . . . . 382 ASP H . 50451 1 33 . 1 . 1 24 24 ASP CA C 13 55.914 0.3 . 1 . . . . . 382 ASP CA . 50451 1 34 . 1 . 1 24 24 ASP CB C 13 39.032 0.3 . 1 . . . . . 382 ASP CB . 50451 1 35 . 1 . 1 24 24 ASP N N 15 118.886 0.3 . 1 . . . . . 382 ASP N . 50451 1 36 . 1 . 1 25 25 GLN H H 1 7.746 0.020 . 1 . . . . . 383 GLN H . 50451 1 37 . 1 . 1 25 25 GLN CA C 13 55.513 0.3 . 1 . . . . . 383 GLN CA . 50451 1 38 . 1 . 1 25 25 GLN CB C 13 29.926 0.3 . 1 . . . . . 383 GLN CB . 50451 1 39 . 1 . 1 25 25 GLN N N 15 114.515 0.3 . 1 . . . . . 383 GLN N . 50451 1 40 . 1 . 1 26 26 GLY H H 1 8.295 0.020 . 1 . . . . . 384 GLY H . 50451 1 41 . 1 . 1 26 26 GLY CA C 13 43.442 0.3 . 1 . . . . . 384 GLY CA . 50451 1 42 . 1 . 1 26 26 GLY N N 15 106.619 0.3 . 1 . . . . . 384 GLY N . 50451 1 43 . 1 . 1 28 28 VAL H H 1 9.544 0.020 . 1 . . . . . 386 VAL H . 50451 1 44 . 1 . 1 28 28 VAL CA C 13 59.993 0.3 . 1 . . . . . 386 VAL CA . 50451 1 45 . 1 . 1 28 28 VAL CB C 13 34.884 0.3 . 1 . . . . . 386 VAL CB . 50451 1 46 . 1 . 1 28 28 VAL N N 15 128.025 0.3 . 1 . . . . . 386 VAL N . 50451 1 47 . 1 . 1 29 29 VAL H H 1 9.048 0.020 . 1 . . . . . 387 VAL H . 50451 1 48 . 1 . 1 29 29 VAL CA C 13 62.239 0.3 . 1 . . . . . 387 VAL CA . 50451 1 49 . 1 . 1 29 29 VAL CB C 13 31.014 0.3 . 1 . . . . . 387 VAL CB . 50451 1 50 . 1 . 1 29 29 VAL N N 15 126.747 0.3 . 1 . . . . . 387 VAL N . 50451 1 51 . 1 . 1 30 30 ASN H H 1 9.477 0.020 . 1 . . . . . 388 ASN H . 50451 1 52 . 1 . 1 30 30 ASN CA C 13 55.290 0.3 . 1 . . . . . 388 ASN CA . 50451 1 53 . 1 . 1 30 30 ASN CB C 13 40.171 0.3 . 1 . . . . . 388 ASN CB . 50451 1 54 . 1 . 1 30 30 ASN N N 15 128.705 0.3 . 1 . . . . . 388 ASN N . 50451 1 55 . 1 . 1 31 31 ASN H H 1 7.840 0.020 . 1 . . . . . 389 ASN H . 50451 1 56 . 1 . 1 31 31 ASN CA C 13 53.687 0.3 . 1 . . . . . 389 ASN CA . 50451 1 57 . 1 . 1 31 31 ASN CB C 13 42.150 0.3 . 1 . . . . . 389 ASN CB . 50451 1 58 . 1 . 1 31 31 ASN N N 15 113.511 0.3 . 1 . . . . . 389 ASN N . 50451 1 59 . 1 . 1 35 35 GLY H H 1 9.159 0.020 . 1 . . . . . 393 GLY H . 50451 1 60 . 1 . 1 35 35 GLY CA C 13 46.203 0.3 . 1 . . . . . 393 GLY CA . 50451 1 61 . 1 . 1 36 36 THR H H 1 7.317 0.020 . 1 . . . . . 394 THR H . 50451 1 62 . 1 . 1 36 36 THR CA C 13 59.920 0.3 . 1 . . . . . 394 THR CA . 50451 1 63 . 1 . 1 36 36 THR CB C 13 69.787 0.3 . 1 . . . . . 394 THR CB . 50451 1 64 . 1 . 1 36 36 THR N N 15 108.876 0.3 . 1 . . . . . 394 THR N . 50451 1 65 . 1 . 1 38 38 ALA H H 1 8.519 0.020 . 1 . . . . . 396 ALA H . 50451 1 66 . 1 . 1 38 38 ALA CA C 13 55.290 0.3 . 1 . . . . . 396 ALA CA . 50451 1 67 . 1 . 1 38 38 ALA CB C 13 20.235 0.3 . 1 . . . . . 396 ALA CB . 50451 1 68 . 1 . 1 38 38 ALA N N 15 116.319 0.3 . 1 . . . . . 396 ALA N . 50451 1 69 . 1 . 1 39 39 ALA H H 1 7.450 0.020 . 1 . . . . . 397 ALA H . 50451 1 70 . 1 . 1 39 39 ALA CA C 13 54.488 0.3 . 1 . . . . . 397 ALA CA . 50451 1 71 . 1 . 1 39 39 ALA CB C 13 18.720 0.3 . 1 . . . . . 397 ALA CB . 50451 1 72 . 1 . 1 39 39 ALA N N 15 118.818 0.3 . 1 . . . . . 397 ALA N . 50451 1 73 . 1 . 1 40 40 GLN H H 1 8.671 0.020 . 1 . . . . . 398 GLN H . 50451 1 74 . 1 . 1 40 40 GLN CA C 13 58.943 0.3 . 1 . . . . . 398 GLN CA . 50451 1 75 . 1 . 1 40 40 GLN CB C 13 28.639 0.3 . 1 . . . . . 398 GLN CB . 50451 1 76 . 1 . 1 40 40 GLN N N 15 120.860 0.3 . 1 . . . . . 398 GLN N . 50451 1 77 . 1 . 1 41 41 ILE H H 1 8.345 0.020 . 1 . . . . . 399 ILE H . 50451 1 78 . 1 . 1 41 41 ILE CA C 13 63.041 0.3 . 1 . . . . . 399 ILE CA . 50451 1 79 . 1 . 1 41 41 ILE CB C 13 38.854 0.3 . 1 . . . . . 399 ILE CB . 50451 1 80 . 1 . 1 41 41 ILE N N 15 115.056 0.3 . 1 . . . . . 399 ILE N . 50451 1 81 . 1 . 1 42 42 GLY H H 1 7.550 0.020 . 1 . . . . . 400 GLY H . 50451 1 82 . 1 . 1 42 42 GLY CA C 13 45.134 0.3 . 1 . . . . . 400 GLY CA . 50451 1 83 . 1 . 1 42 42 GLY N N 15 104.829 0.3 . 1 . . . . . 400 GLY N . 50451 1 84 . 1 . 1 43 43 LEU H H 1 7.481 0.020 . 1 . . . . . 401 LEU H . 50451 1 85 . 1 . 1 43 43 LEU CA C 13 55.825 0.3 . 1 . . . . . 401 LEU CA . 50451 1 86 . 1 . 1 43 43 LEU CB C 13 43.754 0.3 . 1 . . . . . 401 LEU CB . 50451 1 87 . 1 . 1 43 43 LEU N N 15 121.069 0.3 . 1 . . . . . 401 LEU N . 50451 1 88 . 1 . 1 44 44 LYS H H 1 8.949 0.020 . 1 . . . . . 402 LYS H . 50451 1 89 . 1 . 1 44 44 LYS CA C 13 54.399 0.3 . 1 . . . . . 402 LYS CA . 50451 1 90 . 1 . 1 44 44 LYS CB C 13 36.894 0.3 . 1 . . . . . 402 LYS CB . 50451 1 91 . 1 . 1 44 44 LYS N N 15 121.223 0.3 . 1 . . . . . 402 LYS N . 50451 1 92 . 1 . 1 45 45 LYS H H 1 8.659 0.020 . 1 . . . . . 403 LYS H . 50451 1 93 . 1 . 1 45 45 LYS CA C 13 58.497 0.3 . 1 . . . . . 403 LYS CA . 50451 1 94 . 1 . 1 45 45 LYS CB C 13 32.440 0.3 . 1 . . . . . 403 LYS CB . 50451 1 95 . 1 . 1 45 45 LYS N N 15 121.475 0.3 . 1 . . . . . 403 LYS N . 50451 1 96 . 1 . 1 46 46 GLY H H 1 9.628 0.020 . 1 . . . . . 404 GLY H . 50451 1 97 . 1 . 1 46 46 GLY CA C 13 44.867 0.3 . 1 . . . . . 404 GLY CA . 50451 1 98 . 1 . 1 46 46 GLY N N 15 117.509 0.3 . 1 . . . . . 404 GLY N . 50451 1 99 . 1 . 1 47 47 ASP H H 1 8.290 0.020 . 1 . . . . . 405 ASP H . 50451 1 100 . 1 . 1 47 47 ASP CA C 13 56.003 0.3 . 1 . . . . . 405 ASP CA . 50451 1 101 . 1 . 1 47 47 ASP CB C 13 42.150 0.3 . 1 . . . . . 405 ASP CB . 50451 1 102 . 1 . 1 47 47 ASP N N 15 124.553 0.3 . 1 . . . . . 405 ASP N . 50451 1 103 . 1 . 1 48 48 VAL H H 1 8.370 0.020 . 1 . . . . . 406 VAL H . 50451 1 104 . 1 . 1 48 48 VAL CA C 13 60.635 0.3 . 1 . . . . . 406 VAL CA . 50451 1 105 . 1 . 1 48 48 VAL CB C 13 34.043 0.3 . 1 . . . . . 406 VAL CB . 50451 1 106 . 1 . 1 48 48 VAL N N 15 119.537 0.3 . 1 . . . . . 406 VAL N . 50451 1 107 . 1 . 1 49 49 ILE H H 1 10.266 0.020 . 1 . . . . . 407 ILE H . 50451 1 108 . 1 . 1 49 49 ILE CA C 13 62.595 0.3 . 1 . . . . . 407 ILE CA . 50451 1 109 . 1 . 1 49 49 ILE CB C 13 39.299 0.3 . 1 . . . . . 407 ILE CB . 50451 1 110 . 1 . 1 49 49 ILE N N 15 129.753 0.3 . 1 . . . . . 407 ILE N . 50451 1 111 . 1 . 1 50 50 ILE H H 1 8.710 0.020 . 1 . . . . . 408 ILE H . 50451 1 112 . 1 . 1 50 50 ILE CA C 13 60.814 0.3 . 1 . . . . . 408 ILE CA . 50451 1 113 . 1 . 1 50 50 ILE CB C 13 39.566 0.3 . 1 . . . . . 408 ILE CB . 50451 1 114 . 1 . 1 50 50 ILE N N 15 118.636 0.3 . 1 . . . . . 408 ILE N . 50451 1 115 . 1 . 1 51 51 GLY H H 1 8.322 0.020 . 1 . . . . . 409 GLY H . 50451 1 116 . 1 . 1 51 51 GLY CA C 13 46.292 0.3 . 1 . . . . . 409 GLY CA . 50451 1 117 . 1 . 1 51 51 GLY N N 15 112.478 0.3 . 1 . . . . . 409 GLY N . 50451 1 118 . 1 . 1 53 53 ASN H H 1 9.848 0.020 . 1 . . . . . 411 ASN H . 50451 1 119 . 1 . 1 53 53 ASN CA C 13 54.733 0.3 . 1 . . . . . 411 ASN CA . 50451 1 120 . 1 . 1 53 53 ASN CB C 13 36.411 0.3 . 1 . . . . . 411 ASN CB . 50451 1 121 . 1 . 1 53 53 ASN N N 15 123.454 0.3 . 1 . . . . . 411 ASN N . 50451 1 122 . 1 . 1 56 56 ALA H H 1 8.795 0.020 . 1 . . . . . 414 ALA H . 50451 1 123 . 1 . 1 56 56 ALA CA C 13 53.059 0.3 . 1 . . . . . 414 ALA CA . 50451 1 124 . 1 . 1 56 56 ALA CB C 13 18.879 0.3 . 1 . . . . . 414 ALA CB . 50451 1 125 . 1 . 1 56 56 ALA N N 15 127.702 0.3 . 1 . . . . . 414 ALA N . 50451 1 126 . 1 . 1 57 57 VAL H H 1 7.805 0.020 . 1 . . . . . 415 VAL H . 50451 1 127 . 1 . 1 57 57 VAL CA C 13 61.170 0.3 . 1 . . . . . 415 VAL CA . 50451 1 128 . 1 . 1 57 57 VAL CB C 13 34.845 0.3 . 1 . . . . . 415 VAL CB . 50451 1 129 . 1 . 1 57 57 VAL N N 15 120.998 0.3 . 1 . . . . . 415 VAL N . 50451 1 130 . 1 . 1 58 58 LYS H H 1 9.218 0.020 . 1 . . . . . 416 LYS H . 50451 1 131 . 1 . 1 58 58 LYS CA C 13 56.716 0.3 . 1 . . . . . 416 LYS CA . 50451 1 132 . 1 . 1 58 58 LYS CB C 13 34.221 0.3 . 1 . . . . . 416 LYS CB . 50451 1 133 . 1 . 1 58 58 LYS N N 15 122.867 0.3 . 1 . . . . . 416 LYS N . 50451 1 134 . 1 . 1 59 59 ASN H H 1 7.594 0.020 . 1 . . . . . 417 ASN H . 50451 1 135 . 1 . 1 59 59 ASN CA C 13 52.384 0.3 . 1 . . . . . 417 ASN CA . 50451 1 136 . 1 . 1 59 59 ASN CB C 13 39.824 0.3 . 1 . . . . . 417 ASN CB . 50451 1 137 . 1 . 1 59 59 ASN N N 15 110.728 0.3 . 1 . . . . . 417 ASN N . 50451 1 138 . 1 . 1 60 60 ILE H H 1 9.972 0.020 . 1 . . . . . 418 ILE H . 50451 1 139 . 1 . 1 60 60 ILE CA C 13 65.090 0.3 . 1 . . . . . 418 ILE CA . 50451 1 140 . 1 . 1 60 60 ILE CB C 13 39.923 0.3 . 1 . . . . . 418 ILE CB . 50451 1 141 . 1 . 1 60 60 ILE N N 15 119.501 0.3 . 1 . . . . . 418 ILE N . 50451 1 142 . 1 . 1 61 61 ALA H H 1 8.420 0.020 . 1 . . . . . 419 ALA H . 50451 1 143 . 1 . 1 61 61 ALA CA C 13 55.736 0.3 . 1 . . . . . 419 ALA CA . 50451 1 144 . 1 . 1 61 61 ALA CB C 13 17.562 0.3 . 1 . . . . . 419 ALA CB . 50451 1 145 . 1 . 1 61 61 ALA N N 15 125.637 0.3 . 1 . . . . . 419 ALA N . 50451 1 146 . 1 . 1 62 62 GLU H H 1 8.416 0.020 . 1 . . . . . 420 GLU H . 50451 1 147 . 1 . 1 62 62 GLU CA C 13 59.638 0.3 . 1 . . . . . 420 GLU CA . 50451 1 148 . 1 . 1 62 62 GLU CB C 13 30.282 0.3 . 1 . . . . . 420 GLU CB . 50451 1 149 . 1 . 1 62 62 GLU N N 15 118.697 0.3 . 1 . . . . . 420 GLU N . 50451 1 150 . 1 . 1 63 63 LEU H H 1 8.005 0.020 . 1 . . . . . 421 LEU H . 50451 1 151 . 1 . 1 63 63 LEU CA C 13 57.874 0.3 . 1 . . . . . 421 LEU CA . 50451 1 152 . 1 . 1 63 63 LEU CB C 13 41.705 0.3 . 1 . . . . . 421 LEU CB . 50451 1 153 . 1 . 1 63 63 LEU N N 15 121.258 0.3 . 1 . . . . . 421 LEU N . 50451 1 154 . 1 . 1 64 64 ARG H H 1 8.980 0.020 . 1 . . . . . 422 ARG H . 50451 1 155 . 1 . 1 64 64 ARG CA C 13 60.012 0.3 . 1 . . . . . 422 ARG CA . 50451 1 156 . 1 . 1 64 64 ARG CB C 13 29.945 0.3 . 1 . . . . . 422 ARG CB . 50451 1 157 . 1 . 1 64 64 ARG N N 15 119.309 0.3 . 1 . . . . . 422 ARG N . 50451 1 158 . 1 . 1 65 65 LYS H H 1 7.646 0.020 . 1 . . . . . 423 LYS H . 50451 1 159 . 1 . 1 65 65 LYS CA C 13 59.744 0.3 . 1 . . . . . 423 LYS CA . 50451 1 160 . 1 . 1 65 65 LYS CB C 13 32.351 0.3 . 1 . . . . . 423 LYS CB . 50451 1 161 . 1 . 1 65 65 LYS N N 15 118.111 0.3 . 1 . . . . . 423 LYS N . 50451 1 162 . 1 . 1 66 66 VAL H H 1 7.697 0.020 . 1 . . . . . 424 VAL H . 50451 1 163 . 1 . 1 66 66 VAL CA C 13 66.159 0.3 . 1 . . . . . 424 VAL CA . 50451 1 164 . 1 . 1 66 66 VAL CB C 13 31.905 0.3 . 1 . . . . . 424 VAL CB . 50451 1 165 . 1 . 1 66 66 VAL N N 15 119.006 0.3 . 1 . . . . . 424 VAL N . 50451 1 166 . 1 . 1 67 67 LEU H H 1 8.427 0.020 . 1 . . . . . 425 LEU H . 50451 1 167 . 1 . 1 67 67 LEU CA C 13 58.230 0.3 . 1 . . . . . 425 LEU CA . 50451 1 168 . 1 . 1 67 67 LEU CB C 13 40.903 0.3 . 1 . . . . . 425 LEU CB . 50451 1 169 . 1 . 1 67 67 LEU N N 15 121.050 0.3 . 1 . . . . . 425 LEU N . 50451 1 170 . 1 . 1 68 68 ASP H H 1 9.032 0.020 . 1 . . . . . 426 ASP H . 50451 1 171 . 1 . 1 68 68 ASP CA C 13 56.805 0.3 . 1 . . . . . 426 ASP CA . 50451 1 172 . 1 . 1 68 68 ASP CB C 13 40.636 0.3 . 1 . . . . . 426 ASP CB . 50451 1 173 . 1 . 1 68 68 ASP N N 15 120.943 0.3 . 1 . . . . . 426 ASP N . 50451 1 174 . 1 . 1 69 69 SER H H 1 7.744 0.020 . 1 . . . . . 427 SER H . 50451 1 175 . 1 . 1 69 69 SER CA C 13 59.438 0.3 . 1 . . . . . 427 SER CA . 50451 1 176 . 1 . 1 69 69 SER CB C 13 63.831 0.3 . 1 . . . . . 427 SER CB . 50451 1 177 . 1 . 1 69 69 SER N N 15 114.855 0.3 . 1 . . . . . 427 SER N . 50451 1 178 . 1 . 1 70 70 LYS H H 1 8.175 0.020 . 1 . . . . . 428 LYS H . 50451 1 179 . 1 . 1 70 70 LYS CA C 13 56.368 0.3 . 1 . . . . . 428 LYS CA . 50451 1 180 . 1 . 1 70 70 LYS CB C 13 30.567 0.3 . 1 . . . . . 428 LYS CB . 50451 1 181 . 1 . 1 70 70 LYS N N 15 118.763 0.3 . 1 . . . . . 428 LYS N . 50451 1 182 . 1 . 1 73 73 VAL H H 1 7.642 0.020 . 1 . . . . . 431 VAL H . 50451 1 183 . 1 . 1 73 73 VAL CA C 13 61.259 0.3 . 1 . . . . . 431 VAL CA . 50451 1 184 . 1 . 1 73 73 VAL CB C 13 34.667 0.3 . 1 . . . . . 431 VAL CB . 50451 1 185 . 1 . 1 73 73 VAL N N 15 118.585 0.3 . 1 . . . . . 431 VAL N . 50451 1 186 . 1 . 1 74 74 LEU H H 1 8.879 0.020 . 1 . . . . . 432 LEU H . 50451 1 187 . 1 . 1 74 74 LEU CA C 13 54.043 0.3 . 1 . . . . . 432 LEU CA . 50451 1 188 . 1 . 1 74 74 LEU CB C 13 44.555 0.3 . 1 . . . . . 432 LEU CB . 50451 1 189 . 1 . 1 74 74 LEU N N 15 128.321 0.3 . 1 . . . . . 432 LEU N . 50451 1 190 . 1 . 1 75 75 ALA H H 1 9.028 0.020 . 1 . . . . . 433 ALA H . 50451 1 191 . 1 . 1 75 75 ALA CA C 13 50.301 0.3 . 1 . . . . . 433 ALA CA . 50451 1 192 . 1 . 1 75 75 ALA CB C 13 20.235 0.3 . 1 . . . . . 433 ALA CB . 50451 1 193 . 1 . 1 75 75 ALA N N 15 130.142 0.3 . 1 . . . . . 433 ALA N . 50451 1 194 . 1 . 1 76 76 LEU H H 1 9.434 0.020 . 1 . . . . . 434 LEU H . 50451 1 195 . 1 . 1 76 76 LEU CA C 13 53.886 0.3 . 1 . . . . . 434 LEU CA . 50451 1 196 . 1 . 1 76 76 LEU CB C 13 44.794 0.3 . 1 . . . . . 434 LEU CB . 50451 1 197 . 1 . 1 76 76 LEU N N 15 124.460 0.3 . 1 . . . . . 434 LEU N . 50451 1 198 . 1 . 1 77 77 ASN H H 1 8.711 0.020 . 1 . . . . . 435 ASN H . 50451 1 199 . 1 . 1 77 77 ASN CA C 13 52.350 0.3 . 1 . . . . . 435 ASN CA . 50451 1 200 . 1 . 1 77 77 ASN CB C 13 39.923 0.3 . 1 . . . . . 435 ASN CB . 50451 1 201 . 1 . 1 77 77 ASN N N 15 122.795 0.3 . 1 . . . . . 435 ASN N . 50451 1 202 . 1 . 1 78 78 ILE H H 1 9.169 0.020 . 1 . . . . . 436 ILE H . 50451 1 203 . 1 . 1 78 78 ILE CA C 13 58.408 0.3 . 1 . . . . . 436 ILE CA . 50451 1 204 . 1 . 1 78 78 ILE CB C 13 42.255 0.3 . 1 . . . . . 436 ILE CB . 50451 1 205 . 1 . 1 78 78 ILE N N 15 126.765 0.3 . 1 . . . . . 436 ILE N . 50451 1 206 . 1 . 1 79 79 GLN H H 1 10.008 0.020 . 1 . . . . . 437 GLN H . 50451 1 207 . 1 . 1 79 79 GLN CA C 13 55.043 0.3 . 1 . . . . . 437 GLN CA . 50451 1 208 . 1 . 1 79 79 GLN CB C 13 29.777 0.3 . 1 . . . . . 437 GLN CB . 50451 1 209 . 1 . 1 79 79 GLN N N 15 126.606 0.3 . 1 . . . . . 437 GLN N . 50451 1 210 . 1 . 1 80 80 ARG H H 1 8.956 0.020 . 1 . . . . . 438 ARG H . 50451 1 211 . 1 . 1 80 80 ARG CA C 13 54.934 0.3 . 1 . . . . . 438 ARG CA . 50451 1 212 . 1 . 1 80 80 ARG CB C 13 32.261 0.3 . 1 . . . . . 438 ARG CB . 50451 1 213 . 1 . 1 80 80 ARG N N 15 132.400 0.3 . 1 . . . . . 438 ARG N . 50451 1 214 . 1 . 1 83 83 SER H H 1 8.177 0.020 . 1 . . . . . 441 SER H . 50451 1 215 . 1 . 1 83 83 SER CA C 13 57.963 0.3 . 1 . . . . . 441 SER CA . 50451 1 216 . 1 . 1 83 83 SER CB C 13 65.847 0.3 . 1 . . . . . 441 SER CB . 50451 1 217 . 1 . 1 83 83 SER N N 15 116.186 0.3 . 1 . . . . . 441 SER N . 50451 1 218 . 1 . 1 84 84 THR H H 1 8.550 0.020 . 1 . . . . . 442 THR H . 50451 1 219 . 1 . 1 84 84 THR CA C 13 61.090 0.3 . 1 . . . . . 442 THR CA . 50451 1 220 . 1 . 1 84 84 THR CB C 13 70.367 0.3 . 1 . . . . . 442 THR CB . 50451 1 221 . 1 . 1 84 84 THR N N 15 117.974 0.3 . 1 . . . . . 442 THR N . 50451 1 222 . 1 . 1 85 85 ILE H H 1 9.523 0.020 . 1 . . . . . 443 ILE H . 50451 1 223 . 1 . 1 85 85 ILE CA C 13 59.445 0.3 . 1 . . . . . 443 ILE CA . 50451 1 224 . 1 . 1 85 85 ILE CB C 13 42.081 0.3 . 1 . . . . . 443 ILE CB . 50451 1 225 . 1 . 1 85 85 ILE N N 15 123.417 0.3 . 1 . . . . . 443 ILE N . 50451 1 226 . 1 . 1 86 86 TYR H H 1 8.510 0.020 . 1 . . . . . 444 TYR H . 50451 1 227 . 1 . 1 86 86 TYR CA C 13 56.537 0.3 . 1 . . . . . 444 TYR CA . 50451 1 228 . 1 . 1 86 86 TYR CB C 13 40.546 0.3 . 1 . . . . . 444 TYR CB . 50451 1 229 . 1 . 1 86 86 TYR N N 15 123.575 0.3 . 1 . . . . . 444 TYR N . 50451 1 230 . 1 . 1 87 87 LEU H H 1 8.988 0.020 . 1 . . . . . 445 LEU H . 50451 1 231 . 1 . 1 87 87 LEU CA C 13 53.623 0.3 . 1 . . . . . 445 LEU CA . 50451 1 232 . 1 . 1 87 87 LEU CB C 13 45.042 0.3 . 1 . . . . . 445 LEU CB . 50451 1 233 . 1 . 1 87 87 LEU N N 15 124.471 0.3 . 1 . . . . . 445 LEU N . 50451 1 234 . 1 . 1 88 88 LEU H H 1 8.644 0.020 . 1 . . . . . 446 LEU H . 50451 1 235 . 1 . 1 88 88 LEU CA C 13 54.455 0.3 . 1 . . . . . 446 LEU CA . 50451 1 236 . 1 . 1 88 88 LEU CB C 13 44.343 0.3 . 1 . . . . . 446 LEU CB . 50451 1 237 . 1 . 1 88 88 LEU N N 15 124.562 0.3 . 1 . . . . . 446 LEU N . 50451 1 238 . 1 . 1 89 89 MET H H 1 9.113 0.020 . 1 . . . . . 447 MET H . 50451 1 239 . 1 . 1 89 89 MET CA C 13 55.825 0.3 . 1 . . . . . 447 MET CA . 50451 1 240 . 1 . 1 89 89 MET CB C 13 34.578 0.3 . 1 . . . . . 447 MET CB . 50451 1 241 . 1 . 1 89 89 MET N N 15 125.025 0.3 . 1 . . . . . 447 MET N . 50451 1 242 . 1 . 1 90 90 GLN H H 1 8.072 0.020 . 1 . . . . . 448 GLN H . 50451 1 243 . 1 . 1 90 90 GLN CA C 13 57.256 0.3 . 1 . . . . . 448 GLN CA . 50451 1 244 . 1 . 1 90 90 GLN CB C 13 31.192 0.3 . 1 . . . . . 448 GLN CB . 50451 1 245 . 1 . 1 90 90 GLN N N 15 128.734 0.3 . 1 . . . . . 448 GLN N . 50451 1 stop_ save_