data_19451 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19451 _Entry.Title ; Chemical Shift Assignment of the PNUTS PP1 Binding Domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-08-24 _Entry.Accession_date 2013-08-24 _Entry.Last_release_date 2014-04-14 _Entry.Original_release_date 2014-04-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 'Meng Shyan' Choy . . . 19451 2 Martina Hieke . . . 19451 3 Wolfgang Peti . . . 19451 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19451 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 114 19451 '15N chemical shifts' 64 19451 '1H chemical shifts' 64 19451 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 1 . . 2014-04-14 2013-08-24 original author . 19451 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19451 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24591642 _Citation.Full_citation . _Citation.Title 'Understanding the antagonism of retinoblastoma protein dephosphorylation by PNUTS provides insights into the PP1 regulatory code.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 111 _Citation.Journal_issue 11 _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 4097 _Citation.Page_last 4102 _Citation.Year 2014 _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.Entry_ID _Citation_author.Citation_ID 1 Meng Choy . S. . 19451 1 2 Martina Hieke . . . 19451 1 3 'Ganesan Senthil' Kumar . . . 19451 1 4 Greyson Lewis . R. . 19451 1 5 Kristofer Gonzalez-Dewhitt . R. . 19451 1 6 Rene Kessler . P. . 19451 1 7 Benjamin Stein . J. . 19451 1 8 Manuel Hessenberger . . . 19451 1 9 Angus Nairn . C. . 19451 1 10 Wolfgang Peti . . . 19451 1 11 Rebecca Page . . . 19451 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19451 _Assembly.ID 1 _Assembly.Name PNUTS _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'PNUTS:PP1 Holoenzyme' 1 $PNUTS A . yes native no no . . . 19451 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PNUTS _Entity.Sf_category entity _Entity.Sf_framecode PNUTS _Entity.Entry_ID 19451 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PNUTS _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 ; GAMGASDAKPVESPGDPNQL TRKGRKRKTVTWPEEGKLRE YFYFELDETERVNVNKIKDF GEAAKREILSDRHAFETARR LSHD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'PNUTS residues 376-453' _Entity.Polymer_author_seq_details 'residues GAMGAS are cloning artifacts' _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 84 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 no DBJ BAB63324 . "FB19 [Homo sapiens]" . . . . . 96.43 940 97.53 98.77 1.20e-45 . . . . 19451 1 2 no DBJ BAC54929 . "protein phosphatase 1, regulatory subunit 10 [Homo sapiens]" . . . . . 96.43 940 97.53 98.77 1.20e-45 . . . . 19451 1 3 no DBJ BAC78178 . "FB19 [Pan troglodytes]" . . . . . 96.43 940 97.53 98.77 1.23e-45 . . . . 19451 1 4 no DBJ BAD08440 . "protein phosphatase 1, regulatory subunit 10 [Sus scrofa]" . . . . . 96.43 925 97.53 98.77 2.17e-45 . . . . 19451 1 5 no DBJ BAD69765 . "protein phosphatase 1 [Macaca mulatta]" . . . . . 96.43 940 97.53 98.77 1.19e-45 . . . . 19451 1 6 no EMBL CAA73697 . "FB19 protein [Homo sapiens]" . . . . . 96.43 940 97.53 98.77 1.26e-45 . . . . 19451 1 7 no EMBL CAD44294 . "protein phosphatase I [Mus musculus]" . . . . . 96.43 874 97.53 98.77 1.54e-45 . . . . 19451 1 8 no EMBL CAD67521 . "protein phospahatase nuclear targeting subunit [Homo sapiens]" . . . . . 96.43 940 97.53 98.77 1.20e-45 . . . . 19451 1 9 no EMBL CAE84038 . "protein phosphatase 1, regulatory subunit 10 [Rattus norvegicus]" . . . . . 96.43 620 98.77 98.77 3.34e-47 . . . . 19451 1 10 no GB AAB96775 . "putative protein phosphatase 1 nuclear targeting subunit [Rattus norvegicus]" . . . . . 96.43 872 98.77 98.77 4.24e-46 . . . . 19451 1 11 no GB AAH29765 . "Ppp1r10 protein, partial [Mus musculus]" . . . . . 96.43 623 97.53 98.77 9.65e-47 . . . . 19451 1 12 no GB AAH52059 . "Ppp1r10 protein [Mus musculus]" . . . . . 96.43 888 97.53 98.77 1.39e-45 . . . . 19451 1 13 no GB AAI34806 . "Protein phosphatase 1, regulatory subunit 10 [Rattus norvegicus]" . . . . . 96.43 872 98.77 98.77 4.24e-46 . . . . 19451 1 14 no GB AAI36295 . "Protein phosphatase 1, regulatory (inhibitor) subunit 10 [Homo sapiens]" . . . . . 96.43 940 97.53 98.77 1.20e-45 . . . . 19451 1 15 no REF NP_001038965 . "serine/threonine-protein phosphatase 1 regulatory subunit 10 [Pan troglodytes]" . . . . . 96.43 940 97.53 98.77 1.23e-45 . . . . 19451 1 16 no REF NP_001108416 . "serine/threonine-protein phosphatase 1 regulatory subunit 10 [Macaca mulatta]" . . . . . 96.43 940 97.53 98.77 1.19e-45 . . . . 19451 1 17 no REF NP_001116637 . "serine/threonine-protein phosphatase 1 regulatory subunit 10 [Sus scrofa]" . . . . . 96.43 925 97.53 98.77 2.17e-45 . . . . 19451 1 18 no REF NP_001157290 . "serine/threonine-protein phosphatase 1 regulatory subunit 10 [Mus musculus]" . . . . . 96.43 888 97.53 98.77 1.39e-45 . . . . 19451 1 19 no REF NP_002705 . "serine/threonine-protein phosphatase 1 regulatory subunit 10 [Homo sapiens]" . . . . . 96.43 940 97.53 98.77 1.20e-45 . . . . 19451 1 20 no SP O55000 . "RecName: Full=Serine/threonine-protein phosphatase 1 regulatory subunit 10; AltName: Full=MHC class I region proline-rich prote" . . . . . 96.43 872 98.77 98.77 4.24e-46 . . . . 19451 1 21 no SP Q5TM61 . "RecName: Full=Serine/threonine-protein phosphatase 1 regulatory subunit 10; AltName: Full=MHC class I region proline-rich prote" . . . . . 96.43 940 97.53 98.77 1.19e-45 . . . . 19451 1 22 no SP Q767K9 . "RecName: Full=Serine/threonine-protein phosphatase 1 regulatory subunit 10; AltName: Full=MHC class I region proline-rich prote" . . . . . 96.43 925 97.53 98.77 2.17e-45 . . . . 19451 1 23 no SP Q7YR38 . "RecName: Full=Serine/threonine-protein phosphatase 1 regulatory subunit 10; AltName: Full=MHC class I region proline-rich prote" . . . . . 96.43 940 97.53 98.77 1.23e-45 . . . . 19451 1 24 no SP Q80W00 . "RecName: Full=Serine/threonine-protein phosphatase 1 regulatory subunit 10; AltName: Full=MHC class I region proline-rich prote" . . . . . 96.43 888 97.53 98.77 1.39e-45 . . . . 19451 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Protein Phosphatase 1 nuclear-targeting subunit 10' 19451 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 1 370 GLY . 19451 1 2 371 ALA . 19451 1 3 372 MET . 19451 1 4 373 GLY . 19451 1 5 374 ALA . 19451 1 6 375 SER . 19451 1 7 376 ASP . 19451 1 8 377 ALA . 19451 1 9 378 LYS . 19451 1 10 379 PRO . 19451 1 11 380 VAL . 19451 1 12 381 GLU . 19451 1 13 382 SER . 19451 1 14 383 PRO . 19451 1 15 384 GLY . 19451 1 16 385 ASP . 19451 1 17 386 PRO . 19451 1 18 387 ASN . 19451 1 19 388 GLN . 19451 1 20 389 LEU . 19451 1 21 390 THR . 19451 1 22 391 ARG . 19451 1 23 392 LYS . 19451 1 24 393 GLY . 19451 1 25 394 ARG . 19451 1 26 395 LYS . 19451 1 27 396 ARG . 19451 1 28 397 LYS . 19451 1 29 398 THR . 19451 1 30 399 VAL . 19451 1 31 400 THR . 19451 1 32 401 TRP . 19451 1 33 402 PRO . 19451 1 34 403 GLU . 19451 1 35 404 GLU . 19451 1 36 405 GLY . 19451 1 37 406 LYS . 19451 1 38 407 LEU . 19451 1 39 408 ARG . 19451 1 40 409 GLU . 19451 1 41 410 TYR . 19451 1 42 411 PHE . 19451 1 43 412 TYR . 19451 1 44 413 PHE . 19451 1 45 414 GLU . 19451 1 46 415 LEU . 19451 1 47 416 ASP . 19451 1 48 417 GLU . 19451 1 49 418 THR . 19451 1 50 419 GLU . 19451 1 51 420 ARG . 19451 1 52 421 VAL . 19451 1 53 422 ASN . 19451 1 54 423 VAL . 19451 1 55 424 ASN . 19451 1 56 425 LYS . 19451 1 57 426 ILE . 19451 1 58 427 LYS . 19451 1 59 428 ASP . 19451 1 60 429 PHE . 19451 1 61 430 GLY . 19451 1 62 431 GLU . 19451 1 63 432 ALA . 19451 1 64 433 ALA . 19451 1 65 434 LYS . 19451 1 66 435 ARG . 19451 1 67 436 GLU . 19451 1 68 437 ILE . 19451 1 69 438 LEU . 19451 1 70 439 SER . 19451 1 71 440 ASP . 19451 1 72 441 ARG . 19451 1 73 442 HIS . 19451 1 74 443 ALA . 19451 1 75 444 PHE . 19451 1 76 445 GLU . 19451 1 77 446 THR . 19451 1 78 447 ALA . 19451 1 79 448 ARG . 19451 1 80 449 ARG . 19451 1 81 450 LEU . 19451 1 82 451 SER . 19451 1 83 452 HIS . 19451 1 84 453 ASP . 19451 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 19451 1 . ALA 2 2 19451 1 . MET 3 3 19451 1 . GLY 4 4 19451 1 . ALA 5 5 19451 1 . SER 6 6 19451 1 . ASP 7 7 19451 1 . ALA 8 8 19451 1 . LYS 9 9 19451 1 . PRO 10 10 19451 1 . VAL 11 11 19451 1 . GLU 12 12 19451 1 . SER 13 13 19451 1 . PRO 14 14 19451 1 . GLY 15 15 19451 1 . ASP 16 16 19451 1 . PRO 17 17 19451 1 . ASN 18 18 19451 1 . GLN 19 19 19451 1 . LEU 20 20 19451 1 . THR 21 21 19451 1 . ARG 22 22 19451 1 . LYS 23 23 19451 1 . GLY 24 24 19451 1 . ARG 25 25 19451 1 . LYS 26 26 19451 1 . ARG 27 27 19451 1 . LYS 28 28 19451 1 . THR 29 29 19451 1 . VAL 30 30 19451 1 . THR 31 31 19451 1 . TRP 32 32 19451 1 . PRO 33 33 19451 1 . GLU 34 34 19451 1 . GLU 35 35 19451 1 . GLY 36 36 19451 1 . LYS 37 37 19451 1 . LEU 38 38 19451 1 . ARG 39 39 19451 1 . GLU 40 40 19451 1 . TYR 41 41 19451 1 . PHE 42 42 19451 1 . TYR 43 43 19451 1 . PHE 44 44 19451 1 . GLU 45 45 19451 1 . LEU 46 46 19451 1 . ASP 47 47 19451 1 . GLU 48 48 19451 1 . THR 49 49 19451 1 . GLU 50 50 19451 1 . ARG 51 51 19451 1 . VAL 52 52 19451 1 . ASN 53 53 19451 1 . VAL 54 54 19451 1 . ASN 55 55 19451 1 . LYS 56 56 19451 1 . ILE 57 57 19451 1 . LYS 58 58 19451 1 . ASP 59 59 19451 1 . PHE 60 60 19451 1 . GLY 61 61 19451 1 . GLU 62 62 19451 1 . ALA 63 63 19451 1 . ALA 64 64 19451 1 . LYS 65 65 19451 1 . ARG 66 66 19451 1 . GLU 67 67 19451 1 . ILE 68 68 19451 1 . LEU 69 69 19451 1 . SER 70 70 19451 1 . ASP 71 71 19451 1 . ARG 72 72 19451 1 . HIS 73 73 19451 1 . ALA 74 74 19451 1 . PHE 75 75 19451 1 . GLU 76 76 19451 1 . THR 77 77 19451 1 . ALA 78 78 19451 1 . ARG 79 79 19451 1 . ARG 80 80 19451 1 . LEU 81 81 19451 1 . SER 82 82 19451 1 . HIS 83 83 19451 1 . ASP 84 84 19451 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 19451 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PNUTS . 10116 plasmid . 'Rattus norvegicus' 'Norway rat' . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 19451 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 19451 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PNUTS . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-M30-GST . . . . . . 19451 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19451 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'PNUTS:PP1 Holoenzyme' '[U-99% 15N]' . . 1 $PNUTS . . 1 . . mM . . . . 19451 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19451 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19451 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 19451 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19451 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19451 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19451 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'PNUTS:PP1 Holoenzyme' '[U-99% 13C; U-99% 15N]' . . 1 $PNUTS . . 1 . . mM . . . . 19451 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19451 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19451 2 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 19451 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19451 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19451 2 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 19451 _Sample_condition_list.ID 1 _Sample_condition_list.Details '20 mM Na-phosphate pH 6.5, 50 mM NaCl, 0.5 mM TCEP, 10% D2O' 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' 50 . mM 19451 1 pH 6.5 . pH 19451 1 pressure 1 . atm 19451 1 temperature 298 . K 19451 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19451 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19451 1 'Keller and Wuthrich' . . 19451 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19451 1 processing 19451 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 19451 _Software.ID 2 _Software.Name XEASY _Software.Version 'CARA 1.8.2' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 19451 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19451 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19451 _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 19451 _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 spectrometer_1 Bruker Avance . 500 . . . 19451 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 19451 _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 . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19451 1 2 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19451 1 3 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19451 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19451 1 5 '3D H(CCO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19451 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19451 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19451 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19451 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19451 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19451 _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 $chemical_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' . . . 19451 1 2 '3D HNCA' . . . 19451 1 3 '3D HNCACB' . . . 19451 1 4 '3D CBCA(CO)NH' . . . 19451 1 5 '3D H(CCO)NH' . . . 19451 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.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 3 3 MET H H 1 8.501 0.020 . 1 . . . . 372 MET H . 19451 1 2 . 1 1 3 3 MET CA C 13 55.624 0.300 . 1 . . . . 372 MET CA . 19451 1 3 . 1 1 3 3 MET CB C 13 32.606 0.300 . 1 . . . . 372 MET CB . 19451 1 4 . 1 1 3 3 MET N N 15 119.867 0.300 . 1 . . . . 372 MET N . 19451 1 5 . 1 1 4 4 GLY H H 1 8.391 0.020 . 1 . . . . 373 GLY H . 19451 1 6 . 1 1 4 4 GLY CA C 13 45.190 0.300 . 1 . . . . 373 GLY CA . 19451 1 7 . 1 1 4 4 GLY N N 15 110.743 0.300 . 1 . . . . 373 GLY N . 19451 1 8 . 1 1 5 5 ALA H H 1 8.119 0.020 . 1 . . . . 374 ALA H . 19451 1 9 . 1 1 5 5 ALA CA C 13 52.643 0.300 . 1 . . . . 374 ALA CA . 19451 1 10 . 1 1 5 5 ALA CB C 13 19.369 0.300 . 1 . . . . 374 ALA CB . 19451 1 11 . 1 1 5 5 ALA N N 15 123.796 0.300 . 1 . . . . 374 ALA N . 19451 1 12 . 1 1 6 6 SER H H 1 8.317 0.020 . 1 . . . . 375 SER H . 19451 1 13 . 1 1 6 6 SER CA C 13 58.474 0.300 . 1 . . . . 375 SER CA . 19451 1 14 . 1 1 6 6 SER CB C 13 63.893 0.300 . 1 . . . . 375 SER CB . 19451 1 15 . 1 1 6 6 SER N N 15 115.004 0.300 . 1 . . . . 375 SER N . 19451 1 16 . 1 1 7 7 ASP H H 1 8.185 0.020 . 1 . . . . 376 ASP H . 19451 1 17 . 1 1 7 7 ASP CA C 13 54.243 0.300 . 1 . . . . 376 ASP CA . 19451 1 18 . 1 1 7 7 ASP CB C 13 41.087 0.300 . 1 . . . . 376 ASP CB . 19451 1 19 . 1 1 7 7 ASP N N 15 122.075 0.300 . 1 . . . . 376 ASP N . 19451 1 20 . 1 1 8 8 ALA H H 1 7.984 0.020 . 1 . . . . 377 ALA H . 19451 1 21 . 1 1 8 8 ALA CA C 13 52.336 0.300 . 1 . . . . 377 ALA CA . 19451 1 22 . 1 1 8 8 ALA CB C 13 19.312 0.300 . 1 . . . . 377 ALA CB . 19451 1 23 . 1 1 8 8 ALA N N 15 123.651 0.300 . 1 . . . . 377 ALA N . 19451 1 24 . 1 1 9 9 LYS H H 1 8.164 0.020 . 1 . . . . 378 LYS H . 19451 1 25 . 1 1 9 9 LYS CA C 13 54.178 0.300 . 1 . . . . 378 LYS CA . 19451 1 26 . 1 1 9 9 LYS CB C 13 32.434 0.300 . 1 . . . . 378 LYS CB . 19451 1 27 . 1 1 9 9 LYS N N 15 122.141 0.300 . 1 . . . . 378 LYS N . 19451 1 28 . 1 1 11 11 VAL H H 1 8.171 0.020 . 1 . . . . 380 VAL H . 19451 1 29 . 1 1 11 11 VAL CA C 13 62.376 0.300 . 1 . . . . 380 VAL CA . 19451 1 30 . 1 1 11 11 VAL CB C 13 32.549 0.300 . 1 . . . . 380 VAL CB . 19451 1 31 . 1 1 11 11 VAL N N 15 120.602 0.300 . 1 . . . . 380 VAL N . 19451 1 32 . 1 1 12 12 GLU H H 1 8.395 0.020 . 1 . . . . 381 GLU H . 19451 1 33 . 1 1 12 12 GLU CA C 13 56.260 0.300 . 1 . . . . 381 GLU CA . 19451 1 34 . 1 1 12 12 GLU CB C 13 30.543 0.300 . 1 . . . . 381 GLU CB . 19451 1 35 . 1 1 12 12 GLU N N 15 124.750 0.300 . 1 . . . . 381 GLU N . 19451 1 36 . 1 1 13 13 SER H H 1 8.398 0.020 . 1 . . . . 382 SER H . 19451 1 37 . 1 1 13 13 SER CA C 13 56.216 0.300 . 1 . . . . 382 SER CA . 19451 1 38 . 1 1 13 13 SER CB C 13 63.492 0.300 . 1 . . . . 382 SER CB . 19451 1 39 . 1 1 13 13 SER N N 15 118.580 0.300 . 1 . . . . 382 SER N . 19451 1 40 . 1 1 15 15 GLY H H 1 8.260 0.020 . 1 . . . . 384 GLY H . 19451 1 41 . 1 1 15 15 GLY CA C 13 44.883 0.300 . 1 . . . . 384 GLY CA . 19451 1 42 . 1 1 15 15 GLY N N 15 108.836 0.300 . 1 . . . . 384 GLY N . 19451 1 43 . 1 1 16 16 ASP H H 1 8.048 0.020 . 1 . . . . 385 ASP H . 19451 1 44 . 1 1 16 16 ASP CA C 13 51.898 0.300 . 1 . . . . 385 ASP CA . 19451 1 45 . 1 1 16 16 ASP CB C 13 41.774 0.300 . 1 . . . . 385 ASP CB . 19451 1 46 . 1 1 16 16 ASP N N 15 121.633 0.300 . 1 . . . . 385 ASP N . 19451 1 47 . 1 1 18 18 ASN H H 1 8.468 0.020 . 1 . . . . 387 ASN H . 19451 1 48 . 1 1 18 18 ASN CA C 13 53.936 0.300 . 1 . . . . 387 ASN CA . 19451 1 49 . 1 1 18 18 ASN CB C 13 38.565 0.300 . 1 . . . . 387 ASN CB . 19451 1 50 . 1 1 18 18 ASN N N 15 116.943 0.300 . 1 . . . . 387 ASN N . 19451 1 51 . 1 1 19 19 GLN H H 1 7.893 0.020 . 1 . . . . 388 GLN H . 19451 1 52 . 1 1 19 19 GLN CA C 13 56.589 0.300 . 1 . . . . 388 GLN CA . 19451 1 53 . 1 1 19 19 GLN CB C 13 28.996 0.300 . 1 . . . . 388 GLN CB . 19451 1 54 . 1 1 19 19 GLN N N 15 119.178 0.300 . 1 . . . . 388 GLN N . 19451 1 55 . 1 1 20 20 LEU H H 1 8.056 0.020 . 1 . . . . 389 LEU H . 19451 1 56 . 1 1 20 20 LEU CA C 13 56.041 0.300 . 1 . . . . 389 LEU CA . 19451 1 57 . 1 1 20 20 LEU CB C 13 41.660 0.300 . 1 . . . . 389 LEU CB . 19451 1 58 . 1 1 20 20 LEU N N 15 121.277 0.300 . 1 . . . . 389 LEU N . 19451 1 59 . 1 1 21 21 THR H H 1 7.913 0.020 . 1 . . . . 390 THR H . 19451 1 60 . 1 1 21 21 THR CA C 13 62.157 0.300 . 1 . . . . 390 THR CA . 19451 1 61 . 1 1 21 21 THR CB C 13 69.680 0.300 . 1 . . . . 390 THR CB . 19451 1 62 . 1 1 21 21 THR N N 15 113.302 0.300 . 1 . . . . 390 THR N . 19451 1 63 . 1 1 22 22 ARG H H 1 8.090 0.020 . 1 . . . . 391 ARG H . 19451 1 64 . 1 1 22 22 ARG CA C 13 56.479 0.300 . 1 . . . . 391 ARG CA . 19451 1 65 . 1 1 22 22 ARG CB C 13 30.600 0.300 . 1 . . . . 391 ARG CB . 19451 1 66 . 1 1 22 22 ARG N N 15 122.691 0.300 . 1 . . . . 391 ARG N . 19451 1 67 . 1 1 23 23 LYS H H 1 7.907 0.020 . 1 . . . . 392 LYS H . 19451 1 68 . 1 1 23 23 LYS CA C 13 56.764 0.300 . 1 . . . . 392 LYS CA . 19451 1 69 . 1 1 23 23 LYS CB C 13 32.778 0.300 . 1 . . . . 392 LYS CB . 19451 1 70 . 1 1 23 23 LYS N N 15 119.463 0.300 . 1 . . . . 392 LYS N . 19451 1 71 . 1 1 24 24 GLY H H 1 8.314 0.020 . 1 . . . . 393 GLY H . 19451 1 72 . 1 1 24 24 GLY CA C 13 45.431 0.300 . 1 . . . . 393 GLY CA . 19451 1 73 . 1 1 24 24 GLY N N 15 109.788 0.300 . 1 . . . . 393 GLY N . 19451 1 74 . 1 1 25 25 ARG H H 1 8.052 0.020 . 1 . . . . 394 ARG H . 19451 1 75 . 1 1 25 25 ARG CA C 13 55.975 0.300 . 1 . . . . 394 ARG CA . 19451 1 76 . 1 1 25 25 ARG CB C 13 31.059 0.300 . 1 . . . . 394 ARG CB . 19451 1 77 . 1 1 25 25 ARG N N 15 120.352 0.300 . 1 . . . . 394 ARG N . 19451 1 78 . 1 1 26 26 LYS H H 1 8.348 0.020 . 1 . . . . 395 LYS H . 19451 1 79 . 1 1 26 26 LYS CA C 13 56.172 0.300 . 1 . . . . 395 LYS CA . 19451 1 80 . 1 1 26 26 LYS CB C 13 33.179 0.300 . 1 . . . . 395 LYS CB . 19451 1 81 . 1 1 26 26 LYS N N 15 123.053 0.300 . 1 . . . . 395 LYS N . 19451 1 82 . 1 1 27 27 ARG H H 1 8.375 0.020 . 1 . . . . 396 ARG H . 19451 1 83 . 1 1 27 27 ARG N N 15 122.854 0.300 . 1 . . . . 396 ARG N . 19451 1 84 . 1 1 28 28 LYS H H 1 8.412 0.020 . 1 . . . . 397 LYS H . 19451 1 85 . 1 1 28 28 LYS CA C 13 56.194 0.300 . 1 . . . . 397 LYS CA . 19451 1 86 . 1 1 28 28 LYS CB C 13 33.236 0.300 . 1 . . . . 397 LYS CB . 19451 1 87 . 1 1 28 28 LYS N N 15 123.324 0.300 . 1 . . . . 397 LYS N . 19451 1 88 . 1 1 29 29 THR H H 1 8.144 0.020 . 1 . . . . 398 THR H . 19451 1 89 . 1 1 29 29 THR CA C 13 61.762 0.300 . 1 . . . . 398 THR CA . 19451 1 90 . 1 1 29 29 THR N N 15 116.410 0.300 . 1 . . . . 398 THR N . 19451 1 91 . 1 1 30 30 VAL H H 1 8.151 0.020 . 1 . . . . 399 VAL H . 19451 1 92 . 1 1 30 30 VAL CA C 13 61.455 0.300 . 1 . . . . 399 VAL CA . 19451 1 93 . 1 1 30 30 VAL N N 15 117.987 0.300 . 1 . . . . 399 VAL N . 19451 1 94 . 1 1 31 31 THR H H 1 7.957 0.020 . 1 . . . . 400 THR H . 19451 1 95 . 1 1 31 31 THR CA C 13 62.091 0.300 . 1 . . . . 400 THR CA . 19451 1 96 . 1 1 31 31 THR N N 15 117.553 0.300 . 1 . . . . 400 THR N . 19451 1 97 . 1 1 34 34 GLU H H 1 8.363 0.020 . 1 . . . . 403 GLU H . 19451 1 98 . 1 1 34 34 GLU CA C 13 56.986 0.300 . 1 . . . . 403 GLU CA . 19451 1 99 . 1 1 34 34 GLU CB C 13 30.314 0.300 . 1 . . . . 403 GLU CB . 19451 1 100 . 1 1 34 34 GLU N N 15 120.510 0.300 . 1 . . . . 403 GLU N . 19451 1 101 . 1 1 35 35 GLU H H 1 8.077 0.020 . 1 . . . . 404 GLU H . 19451 1 102 . 1 1 35 35 GLU CA C 13 56.329 0.300 . 1 . . . . 404 GLU CA . 19451 1 103 . 1 1 35 35 GLU CB C 13 30.724 0.300 . 1 . . . . 404 GLU CB . 19451 1 104 . 1 1 35 35 GLU N N 15 121.623 0.300 . 1 . . . . 404 GLU N . 19451 1 105 . 1 1 36 36 GLY H H 1 8.396 0.020 . 1 . . . . 405 GLY H . 19451 1 106 . 1 1 36 36 GLY CA C 13 45.560 0.300 . 1 . . . . 405 GLY CA . 19451 1 107 . 1 1 36 36 GLY N N 15 109.169 0.300 . 1 . . . . 405 GLY N . 19451 1 108 . 1 1 38 38 LEU H H 1 7.875 0.020 . 1 . . . . 407 LEU H . 19451 1 109 . 1 1 38 38 LEU CA C 13 52.272 0.300 . 1 . . . . 407 LEU CA . 19451 1 110 . 1 1 38 38 LEU CB C 13 42.143 0.300 . 1 . . . . 407 LEU CB . 19451 1 111 . 1 1 38 38 LEU N N 15 120.369 0.300 . 1 . . . . 407 LEU N . 19451 1 112 . 1 1 47 47 ASP H H 1 8.363 0.020 . 1 . . . . 416 ASP H . 19451 1 113 . 1 1 47 47 ASP CA C 13 54.397 0.300 . 1 . . . . 416 ASP CA . 19451 1 114 . 1 1 47 47 ASP CB C 13 41.373 0.300 . 1 . . . . 416 ASP CB . 19451 1 115 . 1 1 47 47 ASP N N 15 121.427 0.300 . 1 . . . . 416 ASP N . 19451 1 116 . 1 1 48 48 GLU H H 1 8.477 0.020 . 1 . . . . 417 GLU H . 19451 1 117 . 1 1 48 48 GLU CA C 13 57.663 0.300 . 1 . . . . 417 GLU CA . 19451 1 118 . 1 1 48 48 GLU CB C 13 30.027 0.300 . 1 . . . . 417 GLU CB . 19451 1 119 . 1 1 48 48 GLU N N 15 121.649 0.300 . 1 . . . . 417 GLU N . 19451 1 120 . 1 1 49 49 THR H H 1 8.144 0.020 . 1 . . . . 418 THR H . 19451 1 121 . 1 1 49 49 THR CA C 13 63.472 0.300 . 1 . . . . 418 THR CA . 19451 1 122 . 1 1 49 49 THR CB C 13 69.565 0.300 . 1 . . . . 418 THR CB . 19451 1 123 . 1 1 49 49 THR N N 15 113.784 0.300 . 1 . . . . 418 THR N . 19451 1 124 . 1 1 50 50 GLU H H 1 8.133 0.020 . 1 . . . . 419 GLU H . 19451 1 125 . 1 1 50 50 GLU CA C 13 56.961 0.300 . 1 . . . . 419 GLU CA . 19451 1 126 . 1 1 50 50 GLU CB C 13 30.256 0.300 . 1 . . . . 419 GLU CB . 19451 1 127 . 1 1 50 50 GLU N N 15 121.921 0.300 . 1 . . . . 419 GLU N . 19451 1 128 . 1 1 52 52 VAL H H 1 7.909 0.020 . 1 . . . . 421 VAL H . 19451 1 129 . 1 1 52 52 VAL CA C 13 62.792 0.300 . 1 . . . . 421 VAL CA . 19451 1 130 . 1 1 52 52 VAL CB C 13 32.606 0.300 . 1 . . . . 421 VAL CB . 19451 1 131 . 1 1 52 52 VAL N N 15 119.485 0.300 . 1 . . . . 421 VAL N . 19451 1 132 . 1 1 53 53 ASN H H 1 8.287 0.020 . 1 . . . . 422 ASN H . 19451 1 133 . 1 1 53 53 ASN CA C 13 53.301 0.300 . 1 . . . . 422 ASN CA . 19451 1 134 . 1 1 53 53 ASN CB C 13 38.680 0.300 . 1 . . . . 422 ASN CB . 19451 1 135 . 1 1 53 53 ASN N N 15 121.690 0.300 . 1 . . . . 422 ASN N . 19451 1 136 . 1 1 54 54 VAL H H 1 8.011 0.020 . 1 . . . . 423 VAL H . 19451 1 137 . 1 1 54 54 VAL CA C 13 63.099 0.300 . 1 . . . . 423 VAL CA . 19451 1 138 . 1 1 54 54 VAL CB C 13 32.319 0.300 . 1 . . . . 423 VAL CB . 19451 1 139 . 1 1 54 54 VAL N N 15 120.025 0.300 . 1 . . . . 423 VAL N . 19451 1 140 . 1 1 55 55 ASN H H 1 8.283 0.020 . 1 . . . . 424 ASN H . 19451 1 141 . 1 1 55 55 ASN CA C 13 53.695 0.300 . 1 . . . . 424 ASN CA . 19451 1 142 . 1 1 55 55 ASN CB C 13 38.737 0.300 . 1 . . . . 424 ASN CB . 19451 1 143 . 1 1 55 55 ASN N N 15 120.534 0.300 . 1 . . . . 424 ASN N . 19451 1 144 . 1 1 56 56 LYS H H 1 7.981 0.020 . 1 . . . . 425 LYS H . 19451 1 145 . 1 1 56 56 LYS CA C 13 56.633 0.300 . 1 . . . . 425 LYS CA . 19451 1 146 . 1 1 56 56 LYS CB C 13 32.950 0.300 . 1 . . . . 425 LYS CB . 19451 1 147 . 1 1 56 56 LYS N N 15 121.023 0.300 . 1 . . . . 425 LYS N . 19451 1 148 . 1 1 57 57 ILE H H 1 7.906 0.020 . 1 . . . . 426 ILE H . 19451 1 149 . 1 1 57 57 ILE CA C 13 61.521 0.300 . 1 . . . . 426 ILE CA . 19451 1 150 . 1 1 57 57 ILE CB C 13 38.221 0.300 . 1 . . . . 426 ILE CB . 19451 1 151 . 1 1 57 57 ILE N N 15 121.245 0.300 . 1 . . . . 426 ILE N . 19451 1 152 . 1 1 58 58 LYS H H 1 8.149 0.020 . 1 . . . . 427 LYS H . 19451 1 153 . 1 1 58 58 LYS CA C 13 56.633 0.300 . 1 . . . . 427 LYS CA . 19451 1 154 . 1 1 58 58 LYS CB C 13 33.007 0.300 . 1 . . . . 427 LYS CB . 19451 1 155 . 1 1 58 58 LYS N N 15 124.633 0.300 . 1 . . . . 427 LYS N . 19451 1 156 . 1 1 59 59 ASP H H 1 8.064 0.020 . 1 . . . . 428 ASP H . 19451 1 157 . 1 1 59 59 ASP CA C 13 54.265 0.300 . 1 . . . . 428 ASP CA . 19451 1 158 . 1 1 59 59 ASP CB C 13 41.373 0.300 . 1 . . . . 428 ASP CB . 19451 1 159 . 1 1 59 59 ASP N N 15 120.766 0.300 . 1 . . . . 428 ASP N . 19451 1 160 . 1 1 60 60 PHE H H 1 8.173 0.020 . 1 . . . . 429 PHE H . 19451 1 161 . 1 1 60 60 PHE CA C 13 58.255 0.300 . 1 . . . . 429 PHE CA . 19451 1 162 . 1 1 60 60 PHE CB C 13 39.167 0.300 . 1 . . . . 429 PHE CB . 19451 1 163 . 1 1 60 60 PHE N N 15 121.135 0.300 . 1 . . . . 429 PHE N . 19451 1 164 . 1 1 61 61 GLY H H 1 8.311 0.020 . 1 . . . . 430 GLY H . 19451 1 165 . 1 1 61 61 GLY CA C 13 45.475 0.300 . 1 . . . . 430 GLY CA . 19451 1 166 . 1 1 61 61 GLY N N 15 109.803 0.300 . 1 . . . . 430 GLY N . 19451 1 167 . 1 1 62 62 GLU H H 1 8.172 0.020 . 1 . . . . 431 GLU H . 19451 1 168 . 1 1 62 62 GLU CA C 13 57.137 0.300 . 1 . . . . 431 GLU CA . 19451 1 169 . 1 1 62 62 GLU CB C 13 30.085 0.300 . 1 . . . . 431 GLU CB . 19451 1 170 . 1 1 62 62 GLU N N 15 120.769 0.300 . 1 . . . . 431 GLU N . 19451 1 171 . 1 1 63 63 ALA H H 1 8.227 0.020 . 1 . . . . 432 ALA H . 19451 1 172 . 1 1 63 63 ALA CA C 13 53.432 0.300 . 1 . . . . 432 ALA CA . 19451 1 173 . 1 1 63 63 ALA CB C 13 19.255 0.300 . 1 . . . . 432 ALA CB . 19451 1 174 . 1 1 63 63 ALA N N 15 123.753 0.300 . 1 . . . . 432 ALA N . 19451 1 175 . 1 1 64 64 ALA H H 1 7.980 0.020 . 1 . . . . 433 ALA H . 19451 1 176 . 1 1 64 64 ALA CA C 13 53.082 0.300 . 1 . . . . 433 ALA CA . 19451 1 177 . 1 1 64 64 ALA CB C 13 19.052 0.300 . 1 . . . . 433 ALA CB . 19451 1 178 . 1 1 64 64 ALA N N 15 121.608 0.300 . 1 . . . . 433 ALA N . 19451 1 179 . 1 1 65 65 LYS H H 1 7.912 0.020 . 1 . . . . 434 LYS H . 19451 1 180 . 1 1 65 65 LYS N N 15 119.312 0.300 . 1 . . . . 434 LYS N . 19451 1 181 . 1 1 66 66 ARG H H 1 8.346 0.020 . 1 . . . . 435 ARG H . 19451 1 182 . 1 1 66 66 ARG CA C 13 56.041 0.300 . 1 . . . . 435 ARG CA . 19451 1 183 . 1 1 66 66 ARG CB C 13 30.944 0.300 . 1 . . . . 435 ARG CB . 19451 1 184 . 1 1 66 66 ARG N N 15 122.898 0.300 . 1 . . . . 435 ARG N . 19451 1 185 . 1 1 67 67 GLU H H 1 7.902 0.020 . 1 . . . . 436 GLU H . 19451 1 186 . 1 1 67 67 GLU CA C 13 57.948 0.300 . 1 . . . . 436 GLU CA . 19451 1 187 . 1 1 67 67 GLU CB C 13 33.465 0.300 . 1 . . . . 436 GLU CB . 19451 1 188 . 1 1 67 67 GLU N N 15 127.502 0.300 . 1 . . . . 436 GLU N . 19451 1 189 . 1 1 69 69 LEU H H 1 8.168 0.020 . 1 . . . . 438 LEU H . 19451 1 190 . 1 1 69 69 LEU CA C 13 55.260 0.300 . 1 . . . . 438 LEU CA . 19451 1 191 . 1 1 69 69 LEU CB C 13 42.171 0.300 . 1 . . . . 438 LEU CB . 19451 1 192 . 1 1 69 69 LEU N N 15 124.983 0.300 . 1 . . . . 438 LEU N . 19451 1 193 . 1 1 70 70 SER H H 1 8.106 0.020 . 1 . . . . 439 SER H . 19451 1 194 . 1 1 70 70 SER CA C 13 58.715 0.300 . 1 . . . . 439 SER CA . 19451 1 195 . 1 1 70 70 SER CB C 13 63.835 0.300 . 1 . . . . 439 SER CB . 19451 1 196 . 1 1 70 70 SER N N 15 115.995 0.300 . 1 . . . . 439 SER N . 19451 1 197 . 1 1 73 73 HIS H H 1 8.258 0.020 . 1 . . . . 442 HIS H . 19451 1 198 . 1 1 73 73 HIS CA C 13 56.940 0.300 . 1 . . . . 442 HIS CA . 19451 1 199 . 1 1 73 73 HIS CB C 13 29.512 0.300 . 1 . . . . 442 HIS CB . 19451 1 200 . 1 1 73 73 HIS N N 15 118.955 0.300 . 1 . . . . 442 HIS N . 19451 1 201 . 1 1 74 74 ALA H H 1 8.054 0.020 . 1 . . . . 443 ALA H . 19451 1 202 . 1 1 74 74 ALA CA C 13 53.520 0.300 . 1 . . . . 443 ALA CA . 19451 1 203 . 1 1 74 74 ALA CB C 13 19.255 0.300 . 1 . . . . 443 ALA CB . 19451 1 204 . 1 1 74 74 ALA N N 15 123.791 0.300 . 1 . . . . 443 ALA N . 19451 1 205 . 1 1 75 75 PHE H H 1 8.030 0.020 . 1 . . . . 444 PHE H . 19451 1 206 . 1 1 75 75 PHE CA C 13 58.540 0.300 . 1 . . . . 444 PHE CA . 19451 1 207 . 1 1 75 75 PHE CB C 13 39.253 0.300 . 1 . . . . 444 PHE CB . 19451 1 208 . 1 1 75 75 PHE N N 15 118.412 0.300 . 1 . . . . 444 PHE N . 19451 1 209 . 1 1 76 76 GLU H H 1 8.173 0.020 . 1 . . . . 445 GLU H . 19451 1 210 . 1 1 76 76 GLU CA C 13 57.290 0.300 . 1 . . . . 445 GLU CA . 19451 1 211 . 1 1 76 76 GLU CB C 13 30.199 0.300 . 1 . . . . 445 GLU CB . 19451 1 212 . 1 1 76 76 GLU N N 15 120.844 0.300 . 1 . . . . 445 GLU N . 19451 1 213 . 1 1 77 77 THR H H 1 8.013 0.020 . 1 . . . . 446 THR H . 19451 1 214 . 1 1 77 77 THR CA C 13 63.165 0.300 . 1 . . . . 446 THR CA . 19451 1 215 . 1 1 77 77 THR CB C 13 69.565 0.300 . 1 . . . . 446 THR CB . 19451 1 216 . 1 1 77 77 THR N N 15 114.894 0.300 . 1 . . . . 446 THR N . 19451 1 217 . 1 1 78 78 ALA H H 1 8.016 0.020 . 1 . . . . 447 ALA H . 19451 1 218 . 1 1 78 78 ALA CA C 13 53.063 0.300 . 1 . . . . 447 ALA CA . 19451 1 219 . 1 1 78 78 ALA CB C 13 19.083 0.300 . 1 . . . . 447 ALA CB . 19451 1 220 . 1 1 78 78 ALA N N 15 125.051 0.300 . 1 . . . . 447 ALA N . 19451 1 221 . 1 1 79 79 ARG H H 1 7.995 0.020 . 1 . . . . 448 ARG H . 19451 1 222 . 1 1 79 79 ARG CA C 13 56.479 0.300 . 1 . . . . 448 ARG CA . 19451 1 223 . 1 1 79 79 ARG CB C 13 30.543 0.300 . 1 . . . . 448 ARG CB . 19451 1 224 . 1 1 79 79 ARG N N 15 119.413 0.300 . 1 . . . . 448 ARG N . 19451 1 225 . 1 1 80 80 ARG H H 1 8.214 0.020 . 1 . . . . 449 ARG H . 19451 1 226 . 1 1 80 80 ARG N N 15 121.577 0.300 . 1 . . . . 449 ARG N . 19451 1 227 . 1 1 81 81 LEU H H 1 8.145 0.020 . 1 . . . . 450 LEU H . 19451 1 228 . 1 1 81 81 LEU CA C 13 55.164 0.300 . 1 . . . . 450 LEU CA . 19451 1 229 . 1 1 81 81 LEU CB C 13 42.233 0.300 . 1 . . . . 450 LEU CB . 19451 1 230 . 1 1 81 81 LEU N N 15 122.667 0.300 . 1 . . . . 450 LEU N . 19451 1 231 . 1 1 82 82 SER H H 1 8.027 0.020 . 1 . . . . 451 SER H . 19451 1 232 . 1 1 82 82 SER CA C 13 58.145 0.300 . 1 . . . . 451 SER CA . 19451 1 233 . 1 1 82 82 SER CB C 13 63.893 0.300 . 1 . . . . 451 SER CB . 19451 1 234 . 1 1 82 82 SER N N 15 115.698 0.300 . 1 . . . . 451 SER N . 19451 1 235 . 1 1 83 83 HIS H H 1 8.181 0.020 . 1 . . . . 452 HIS H . 19451 1 236 . 1 1 83 83 HIS CA C 13 55.361 0.300 . 1 . . . . 452 HIS CA . 19451 1 237 . 1 1 83 83 HIS CB C 13 29.970 0.300 . 1 . . . . 452 HIS CB . 19451 1 238 . 1 1 83 83 HIS N N 15 119.910 0.300 . 1 . . . . 452 HIS N . 19451 1 239 . 1 1 84 84 ASP H H 1 8.115 0.020 . 1 . . . . 453 ASP H . 19451 1 240 . 1 1 84 84 ASP CA C 13 55.931 0.300 . 1 . . . . 453 ASP CA . 19451 1 241 . 1 1 84 84 ASP CB C 13 41.946 0.300 . 1 . . . . 453 ASP CB . 19451 1 242 . 1 1 84 84 ASP N N 15 126.612 0.300 . 1 . . . . 453 ASP N . 19451 1 stop_ save_