data_27153 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27153 _Entry.Title ; 3Jcgn & 3Jcgc' scalar couplings for CUG-BP2 RRM3 F455A mutant in complex with (5'-R(*UP*UP*UP*AP*A)-3') ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-06-21 _Entry.Accession_date 2017-06-21 _Entry.Last_release_date 2017-06-22 _Entry.Original_release_date 2017-06-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 N. 'Diarra dit Konte' N. . . . 27153 2 F. Damberger F. F. . . 27153 3 F. Allain F. H.T. . . 27153 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27153 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID RNA . 27153 'RNA binding protein' . 27153 'RNA recognition motif' . 27153 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID coupling_constants 1 27153 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'coupling constants' 20 27153 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 . . 2017-09-29 . original BMRB . 27153 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27142 'CUGBP2 RRM3 Y428A in complex with UUUAA RNA' 27153 BMRB 27152 'CUGBP2 RRM3 H429A in complex with UUUAA RNA' 27153 BMRB 27154 'CUGBP2 RRM3 wild type in complex with UGUGU RNA' 27153 BMRB 27155 'CUGBP2 RRM3 Y428A' 27153 BMRB 27156 'CUGBP2 RRM3 H429A' 27153 BMRB 27157 'CUGBP2 RRM3 F455A' 27153 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 27153 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28935965 _Citation.Full_citation . _Citation.Title ; Aromatic side-chain conformational switch on the surface of the RNA Recognition Motif enables RNA discrimination ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 8 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 654 _Citation.Page_last 654 _Citation.Year 2017 _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 Nana 'Diarra Dit Konte' N. . . . 27153 1 2 Miroslav Krepl M. . . . 27153 1 3 Fred Damberger F. F. . . 27153 1 4 Nina Ripin N. . . . 27153 1 5 Olivier Duss O. . . . 27153 1 6 Jiri Sponer J. . . . 27153 1 7 'Frederic H-T' Allain F. H. . . 27153 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27153 _Assembly.ID 1 _Assembly.Name 'CUGBP2 RRM3 F455A in complex with UUUAA RNA' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes native no no . . . 27153 1 2 entity_2 2 $entity_2 B B yes native no no . . . 27153 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 27153 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSSHHHHHHSSGLVPRGSH MQKEGPEGANLFIYHLPQEF GDQDILQMFMPFGNVISAKV AIDKQTNLSKCFGFVSYDNP VSAQAAIQAMNGFQIGMKRL KVQLKRSKNDSKPW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 114 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'RRM3 F455A' _Entity.Mutation 'F61A; Y114W' _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 . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Bruno-like protein 3' na 27153 1 CELF-2 na 27153 1 'CUG triplet repeat RNA-binding protein 2' na 27153 1 'CUG-BP- and ETR-3-like factor 2' na 27153 1 CUG-BP2 na 27153 1 'ELAV-type RNA-binding protein 3' na 27153 1 ETR-3 na 27153 1 'Neuroblastoma apoptosis-related RNA-binding protein' na 27153 1 'RNA-binding protein BRUNOL-3' na 27153 1 hNAPOR na 27153 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 1 395 MET . 27153 1 2 396 GLY . 27153 1 3 397 SER . 27153 1 4 398 SER . 27153 1 5 399 HIS . 27153 1 6 400 HIS . 27153 1 7 401 HIS . 27153 1 8 402 HIS . 27153 1 9 403 HIS . 27153 1 10 404 HIS . 27153 1 11 405 SER . 27153 1 12 406 SER . 27153 1 13 407 GLY . 27153 1 14 408 LEU . 27153 1 15 409 VAL . 27153 1 16 410 PRO . 27153 1 17 411 ARG . 27153 1 18 412 GLY . 27153 1 19 413 SER . 27153 1 20 414 HIS . 27153 1 21 415 MET . 27153 1 22 416 GLN . 27153 1 23 417 LYS . 27153 1 24 418 GLU . 27153 1 25 419 GLY . 27153 1 26 420 PRO . 27153 1 27 421 GLU . 27153 1 28 422 GLY . 27153 1 29 423 ALA . 27153 1 30 424 ASN . 27153 1 31 425 LEU . 27153 1 32 426 PHE . 27153 1 33 427 ILE . 27153 1 34 428 TYR . 27153 1 35 429 HIS . 27153 1 36 430 LEU . 27153 1 37 431 PRO . 27153 1 38 432 GLN . 27153 1 39 433 GLU . 27153 1 40 434 PHE . 27153 1 41 435 GLY . 27153 1 42 436 ASP . 27153 1 43 437 GLN . 27153 1 44 438 ASP . 27153 1 45 439 ILE . 27153 1 46 440 LEU . 27153 1 47 441 GLN . 27153 1 48 442 MET . 27153 1 49 443 PHE . 27153 1 50 444 MET . 27153 1 51 445 PRO . 27153 1 52 446 PHE . 27153 1 53 447 GLY . 27153 1 54 448 ASN . 27153 1 55 449 VAL . 27153 1 56 450 ILE . 27153 1 57 451 SER . 27153 1 58 452 ALA . 27153 1 59 453 LYS . 27153 1 60 454 VAL . 27153 1 61 455 ALA . 27153 1 62 456 ILE . 27153 1 63 457 ASP . 27153 1 64 458 LYS . 27153 1 65 459 GLN . 27153 1 66 460 THR . 27153 1 67 461 ASN . 27153 1 68 462 LEU . 27153 1 69 463 SER . 27153 1 70 464 LYS . 27153 1 71 465 CYS . 27153 1 72 466 PHE . 27153 1 73 467 GLY . 27153 1 74 468 PHE . 27153 1 75 469 VAL . 27153 1 76 470 SER . 27153 1 77 471 TYR . 27153 1 78 472 ASP . 27153 1 79 473 ASN . 27153 1 80 474 PRO . 27153 1 81 475 VAL . 27153 1 82 476 SER . 27153 1 83 477 ALA . 27153 1 84 478 GLN . 27153 1 85 479 ALA . 27153 1 86 480 ALA . 27153 1 87 481 ILE . 27153 1 88 482 GLN . 27153 1 89 483 ALA . 27153 1 90 484 MET . 27153 1 91 485 ASN . 27153 1 92 486 GLY . 27153 1 93 487 PHE . 27153 1 94 488 GLN . 27153 1 95 489 ILE . 27153 1 96 490 GLY . 27153 1 97 491 MET . 27153 1 98 492 LYS . 27153 1 99 493 ARG . 27153 1 100 494 LEU . 27153 1 101 495 LYS . 27153 1 102 496 VAL . 27153 1 103 497 GLN . 27153 1 104 498 LEU . 27153 1 105 499 LYS . 27153 1 106 500 ARG . 27153 1 107 501 SER . 27153 1 108 502 LYS . 27153 1 109 503 ASN . 27153 1 110 504 ASP . 27153 1 111 505 SER . 27153 1 112 506 LYS . 27153 1 113 507 PRO . 27153 1 114 508 TRP . 27153 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27153 1 . GLY 2 2 27153 1 . SER 3 3 27153 1 . SER 4 4 27153 1 . HIS 5 5 27153 1 . HIS 6 6 27153 1 . HIS 7 7 27153 1 . HIS 8 8 27153 1 . HIS 9 9 27153 1 . HIS 10 10 27153 1 . SER 11 11 27153 1 . SER 12 12 27153 1 . GLY 13 13 27153 1 . LEU 14 14 27153 1 . VAL 15 15 27153 1 . PRO 16 16 27153 1 . ARG 17 17 27153 1 . GLY 18 18 27153 1 . SER 19 19 27153 1 . HIS 20 20 27153 1 . MET 21 21 27153 1 . GLN 22 22 27153 1 . LYS 23 23 27153 1 . GLU 24 24 27153 1 . GLY 25 25 27153 1 . PRO 26 26 27153 1 . GLU 27 27 27153 1 . GLY 28 28 27153 1 . ALA 29 29 27153 1 . ASN 30 30 27153 1 . LEU 31 31 27153 1 . PHE 32 32 27153 1 . ILE 33 33 27153 1 . TYR 34 34 27153 1 . HIS 35 35 27153 1 . LEU 36 36 27153 1 . PRO 37 37 27153 1 . GLN 38 38 27153 1 . GLU 39 39 27153 1 . PHE 40 40 27153 1 . GLY 41 41 27153 1 . ASP 42 42 27153 1 . GLN 43 43 27153 1 . ASP 44 44 27153 1 . ILE 45 45 27153 1 . LEU 46 46 27153 1 . GLN 47 47 27153 1 . MET 48 48 27153 1 . PHE 49 49 27153 1 . MET 50 50 27153 1 . PRO 51 51 27153 1 . PHE 52 52 27153 1 . GLY 53 53 27153 1 . ASN 54 54 27153 1 . VAL 55 55 27153 1 . ILE 56 56 27153 1 . SER 57 57 27153 1 . ALA 58 58 27153 1 . LYS 59 59 27153 1 . VAL 60 60 27153 1 . ALA 61 61 27153 1 . ILE 62 62 27153 1 . ASP 63 63 27153 1 . LYS 64 64 27153 1 . GLN 65 65 27153 1 . THR 66 66 27153 1 . ASN 67 67 27153 1 . LEU 68 68 27153 1 . SER 69 69 27153 1 . LYS 70 70 27153 1 . CYS 71 71 27153 1 . PHE 72 72 27153 1 . GLY 73 73 27153 1 . PHE 74 74 27153 1 . VAL 75 75 27153 1 . SER 76 76 27153 1 . TYR 77 77 27153 1 . ASP 78 78 27153 1 . ASN 79 79 27153 1 . PRO 80 80 27153 1 . VAL 81 81 27153 1 . SER 82 82 27153 1 . ALA 83 83 27153 1 . GLN 84 84 27153 1 . ALA 85 85 27153 1 . ALA 86 86 27153 1 . ILE 87 87 27153 1 . GLN 88 88 27153 1 . ALA 89 89 27153 1 . MET 90 90 27153 1 . ASN 91 91 27153 1 . GLY 92 92 27153 1 . PHE 93 93 27153 1 . GLN 94 94 27153 1 . ILE 95 95 27153 1 . GLY 96 96 27153 1 . MET 97 97 27153 1 . LYS 98 98 27153 1 . ARG 99 99 27153 1 . LEU 100 100 27153 1 . LYS 101 101 27153 1 . VAL 102 102 27153 1 . GLN 103 103 27153 1 . LEU 104 104 27153 1 . LYS 105 105 27153 1 . ARG 106 106 27153 1 . SER 107 107 27153 1 . LYS 108 108 27153 1 . ASN 109 109 27153 1 . ASP 110 110 27153 1 . SER 111 111 27153 1 . LYS 112 112 27153 1 . PRO 113 113 27153 1 . TRP 114 114 27153 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 27153 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; UUUAA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 5 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1531.952 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . U . 27153 2 2 . U . 27153 2 3 . U . 27153 2 4 . A . 27153 2 5 . A . 27153 2 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 . U 1 1 27153 2 . U 2 2 27153 2 . U 3 3 27153 2 . A 4 4 27153 2 . A 5 5 27153 2 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 27153 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'CELF2, BRUNOL3, CUGBP2, ETR3, NAPOR' . 27153 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27153 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 27153 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . pet28a+ . . . 27153 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 27153 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27153 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 entity_2 non-labeled . . 2 $entity_2 . . 1.95 0.9 3 mM . . . . 27153 1 2 entity_1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.65 0.3 1 mM . . . . 27153 1 3 H2O 'natural abundance' . . . . . . 95 . . '% v/v' . . . . 27153 1 4 D2O 'natural abundance' . . . . . . 5 . . '% v/v' . . . . 27153 1 5 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27153 1 6 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 27153 1 7 beta-mercaptoethanol 'natural abundance' . . . . . . 10 . . mM . . . . 27153 1 8 DEPC 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 27153 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 27153 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 130 . mM 27153 1 pH 5.8 . pH 27153 1 pressure 1 . atm 27153 1 temperature 298 . K 27153 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27153 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27153 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27153 1 'data analysis' 27153 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27153 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27153 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27153 2 processing 27153 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 27153 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27153 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AvanceIII HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 27153 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 600 . . . 27153 1 2 NMR_spectrometer_2 Bruker 'AvanceIII HD' . 600 . . . 27153 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 27153 _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 'spin-echo difference constant time 15N-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27153 1 2 'spin-echo difference constant time HN(CO)CG' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27153 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 27153 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.25144953 . . . . . 27153 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external indirect 1.0 . . . . . 27153 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.10132912 . . . . . 27153 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_1 _Coupling_constant_list.Entry_ID 27153 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 1 'spin-echo difference constant time 15N-HSQC' . . . 27153 1 2 'spin-echo difference constant time HN(CO)CG' . . . 27153 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JCGN . 1 1 32 32 PHE CG C 13 . . 1 1 32 32 PHE N N 15 . 2.09 . . 0.04 . . . 426 PHE CG . 426 PHE N . 27153 1 2 3JCGN . 1 1 34 34 TYR CG C 13 . . 1 1 34 34 TYR N N 15 . 0.6 . . 0.19 . . . 428 TYR CG . 428 HIS N . 27153 1 3 3JCGN . 1 1 35 35 HIS CG C 13 . . 1 1 35 35 HIS N N 15 . 0.5 . . 0.09 . . . 429 HIS CG . 429 PHE N . 27153 1 4 3JCGN . 1 1 40 40 PHE CG C 13 . . 1 1 40 40 PHE N N 15 . 0.36 . . 0.1 . . . 434 PHE CG . 434 PHE N . 27153 1 5 3JCGN . 1 1 52 52 PHE CG C 13 . . 1 1 52 52 PHE N N 15 . 0.51 . . 0.09 . . . 446 PHE CG . 446 PHE N . 27153 1 6 3JCGN . 1 1 72 72 PHE CG C 13 . . 1 1 72 72 PHE N N 15 . 0.46 . . 0.13 . . . 466 PHE CG . 466 PHE N . 27153 1 7 3JCGN . 1 1 74 74 PHE CG C 13 . . 1 1 74 74 PHE N N 15 . 0.44 . . 0.12 . . . 468 PHE CG . 468 PHE N . 27153 1 8 3JCGN . 1 1 77 77 TYR CG C 13 . . 1 1 77 77 TYR N N 15 . 0.37 . . 0.1 . . . 471 TYR CG . 471 TYR N . 27153 1 9 3JCGN . 1 1 93 93 PHE CG C 13 . . 1 1 93 93 PHE N N 15 . 1.97 . . 0.01 . . . 487 PHE CG . 487 PHE N . 27153 1 10 3JCGC . 1 1 32 32 PHE CG C 13 . . 1 1 32 32 PHE C C 13 . 1.32 . . 0.46 . . . 426 PHE CG . 426 PHE C . 27153 1 11 3JCGC . 1 1 34 34 TYR CG C 13 . . 1 1 34 34 TYR C C 13 . 2.27 . . 0.53 . . . 428 TYR CG . 428 HIS C . 27153 1 12 3JCGC . 1 1 35 35 HIS CG C 13 . . 1 1 35 35 HIS C C 13 . 4.71 . . 0.19 . . . 429 HIS CG . 429 PHE C . 27153 1 13 3JCGC . 1 1 40 40 PHE CG C 13 . . 1 1 40 40 PHE C C 13 . 3.44 . . 0.2 . . . 434 PHE CG . 434 PHE C . 27153 1 14 3JCGC . 1 1 49 49 PHE CG C 13 . . 1 1 49 49 PHE C C 13 . 4.13 . . 0.09 . . . 443 PHE CG . 443 PHE C . 27153 1 15 3JCGC . 1 1 52 52 PHE CG C 13 . . 1 1 52 52 PHE C C 13 . 3.85 . . 0.13 . . . 446 PHE CG . 446 PHE C . 27153 1 16 3JCGC . 1 1 72 72 PHE CG C 13 . . 1 1 72 72 PHE C C 13 . 2.09 . . 1.01 . . . 466 PHE CG . 466 PHE C . 27153 1 17 3JCGC . 1 1 74 74 PHE CG C 13 . . 1 1 74 74 PHE C C 13 . 3.2 . . 0.14 . . . 468 PHE CG . 468 PHE C . 27153 1 18 3JCGC . 1 1 77 77 TYR CG C 13 . . 1 1 77 77 TYR C C 13 . 2.53 . . 0.21 . . . 471 TYR CG . 471 TYR C . 27153 1 19 3JCGC . 1 1 93 93 PHE CG C 13 . . 1 1 93 93 PHE C C 13 . 0.91 . . 0.36 . . . 487 PHE CG . 487 PHE C . 27153 1 20 3JCGC . 1 1 93 93 PHE CG C 13 . . 1 1 93 93 PHE C C 13 . 0.91 . . 0.36 . . . 487 PHE CG . 487 PHE C . 27153 1 stop_ save_