data_27164 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27164 _Entry.Title ; 3Jcgn & 3Jcgc' scalar couplings for hnRNP A1 RRM1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-06-27 _Entry.Accession_date 2017-06-27 _Entry.Last_release_date 2017-06-28 _Entry.Original_release_date 2017-06-28 _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 . _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. . . . 27164 2 F. Damberger F. F. . . 27164 3 F. Allain F. H.T. . . 27164 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' . 27164 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID RNA . 27164 'RNA binding protein' . 27164 'RNA recognition motif' . 27164 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID coupling_constants 1 27164 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'coupling constants' 14 27164 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 . . 2022-06-23 . original BMRB . 27164 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27163 'hnRNP A1 RRM1, apo form' 27164 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 27164 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 28935965 _Citation.DOI . _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 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 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 N. 'Diarra dit Konte' N. . . . 27164 1 2 M. Krepl F. F. . . 27164 1 3 F. Damberger M. . . . 27164 1 4 N. Ripin J. . . . 27164 1 5 O. Duss F. F. . . 27164 1 6 J. Sponer . . . . 27164 1 7 F. Allain . H.T. . . 27164 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27164 _Assembly.ID 1 _Assembly.Name 'hnRNP A1 RRM1 in complex with UUAGGCU 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 'hnRNP A1 RRM1' 1 $entity_1 A A yes native no no . . . 27164 1 2 UUAGGCU 2 $entity_2 A . no native no no . . . 27164 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 27164 _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 MASKSESPKEPEQLRKLFIG GLSFETTDESLRSHFEQWGT LTDCVVMRDPNTKRSRGFGF VTYATVEEVDAAMNARPHKV DGRVVEPKRAVSREDSQR ; _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 118 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'hnRNPA1 RRM1' _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 . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Bruno-like protein 3' common 27164 1 CELF-2 common 27164 1 'CUG triplet repeat RNA-binding protein 2' common 27164 1 'CUG-BP- and ETR-3-like factor 2' common 27164 1 CUG-BP2 common 27164 1 'ELAV-type RNA-binding protein 3' common 27164 1 ETR-3 common 27164 1 'Neuroblastoma apoptosis-related RNA-binding protein' common 27164 1 'RNA-binding protein BRUNOL-3' common 27164 1 hNAPOR common 27164 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 -20 MET . 27164 1 2 -19 GLY . 27164 1 3 -18 SER . 27164 1 4 -17 SER . 27164 1 5 -16 HIS . 27164 1 6 -15 HIS . 27164 1 7 -14 HIS . 27164 1 8 -13 HIS . 27164 1 9 -12 HIS . 27164 1 10 -11 HIS . 27164 1 11 -10 SER . 27164 1 12 -9 SER . 27164 1 13 -8 GLY . 27164 1 14 -7 LEU . 27164 1 15 -6 VAL . 27164 1 16 -5 PRO . 27164 1 17 -4 ARG . 27164 1 18 -3 GLY . 27164 1 19 -2 SER . 27164 1 20 -1 HIS . 27164 1 21 0 MET . 27164 1 22 1 ALA . 27164 1 23 2 SER . 27164 1 24 3 LYS . 27164 1 25 4 SER . 27164 1 26 5 GLU . 27164 1 27 6 SER . 27164 1 28 7 PRO . 27164 1 29 8 LYS . 27164 1 30 9 GLU . 27164 1 31 10 PRO . 27164 1 32 11 GLU . 27164 1 33 12 GLN . 27164 1 34 13 LEU . 27164 1 35 14 ARG . 27164 1 36 15 LYS . 27164 1 37 16 LEU . 27164 1 38 17 PHE . 27164 1 39 18 ILE . 27164 1 40 19 GLY . 27164 1 41 20 GLY . 27164 1 42 21 LEU . 27164 1 43 22 SER . 27164 1 44 23 PHE . 27164 1 45 24 GLU . 27164 1 46 25 THR . 27164 1 47 26 THR . 27164 1 48 27 ASP . 27164 1 49 28 GLU . 27164 1 50 29 SER . 27164 1 51 30 LEU . 27164 1 52 31 ARG . 27164 1 53 32 SER . 27164 1 54 33 HIS . 27164 1 55 34 PHE . 27164 1 56 35 GLU . 27164 1 57 36 GLN . 27164 1 58 37 TRP . 27164 1 59 38 GLY . 27164 1 60 39 THR . 27164 1 61 40 LEU . 27164 1 62 41 THR . 27164 1 63 42 ASP . 27164 1 64 43 CYS . 27164 1 65 44 VAL . 27164 1 66 45 VAL . 27164 1 67 46 MET . 27164 1 68 47 ARG . 27164 1 69 48 ASP . 27164 1 70 49 PRO . 27164 1 71 50 ASN . 27164 1 72 51 THR . 27164 1 73 52 LYS . 27164 1 74 53 ARG . 27164 1 75 54 SER . 27164 1 76 55 ARG . 27164 1 77 56 GLY . 27164 1 78 57 PHE . 27164 1 79 58 GLY . 27164 1 80 59 PHE . 27164 1 81 60 VAL . 27164 1 82 61 THR . 27164 1 83 62 TYR . 27164 1 84 63 ALA . 27164 1 85 64 THR . 27164 1 86 65 VAL . 27164 1 87 66 GLU . 27164 1 88 67 GLU . 27164 1 89 68 VAL . 27164 1 90 69 ASP . 27164 1 91 70 ALA . 27164 1 92 71 ALA . 27164 1 93 72 MET . 27164 1 94 73 ASN . 27164 1 95 74 ALA . 27164 1 96 75 ARG . 27164 1 97 76 PRO . 27164 1 98 77 HIS . 27164 1 99 78 LYS . 27164 1 100 79 VAL . 27164 1 101 80 ASP . 27164 1 102 81 GLY . 27164 1 103 82 ARG . 27164 1 104 83 VAL . 27164 1 105 84 VAL . 27164 1 106 85 GLU . 27164 1 107 86 PRO . 27164 1 108 87 LYS . 27164 1 109 88 ARG . 27164 1 110 89 ALA . 27164 1 111 90 VAL . 27164 1 112 91 SER . 27164 1 113 92 ARG . 27164 1 114 93 GLU . 27164 1 115 94 ASP . 27164 1 116 95 SER . 27164 1 117 96 GLN . 27164 1 118 97 ARG . 27164 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 27164 1 . GLY 2 2 27164 1 . SER 3 3 27164 1 . SER 4 4 27164 1 . HIS 5 5 27164 1 . HIS 6 6 27164 1 . HIS 7 7 27164 1 . HIS 8 8 27164 1 . HIS 9 9 27164 1 . HIS 10 10 27164 1 . SER 11 11 27164 1 . SER 12 12 27164 1 . GLY 13 13 27164 1 . LEU 14 14 27164 1 . VAL 15 15 27164 1 . PRO 16 16 27164 1 . ARG 17 17 27164 1 . GLY 18 18 27164 1 . SER 19 19 27164 1 . HIS 20 20 27164 1 . MET 21 21 27164 1 . ALA 22 22 27164 1 . SER 23 23 27164 1 . LYS 24 24 27164 1 . SER 25 25 27164 1 . GLU 26 26 27164 1 . SER 27 27 27164 1 . PRO 28 28 27164 1 . LYS 29 29 27164 1 . GLU 30 30 27164 1 . PRO 31 31 27164 1 . GLU 32 32 27164 1 . GLN 33 33 27164 1 . LEU 34 34 27164 1 . ARG 35 35 27164 1 . LYS 36 36 27164 1 . LEU 37 37 27164 1 . PHE 38 38 27164 1 . ILE 39 39 27164 1 . GLY 40 40 27164 1 . GLY 41 41 27164 1 . LEU 42 42 27164 1 . SER 43 43 27164 1 . PHE 44 44 27164 1 . GLU 45 45 27164 1 . THR 46 46 27164 1 . THR 47 47 27164 1 . ASP 48 48 27164 1 . GLU 49 49 27164 1 . SER 50 50 27164 1 . LEU 51 51 27164 1 . ARG 52 52 27164 1 . SER 53 53 27164 1 . HIS 54 54 27164 1 . PHE 55 55 27164 1 . GLU 56 56 27164 1 . GLN 57 57 27164 1 . TRP 58 58 27164 1 . GLY 59 59 27164 1 . THR 60 60 27164 1 . LEU 61 61 27164 1 . THR 62 62 27164 1 . ASP 63 63 27164 1 . CYS 64 64 27164 1 . VAL 65 65 27164 1 . VAL 66 66 27164 1 . MET 67 67 27164 1 . ARG 68 68 27164 1 . ASP 69 69 27164 1 . PRO 70 70 27164 1 . ASN 71 71 27164 1 . THR 72 72 27164 1 . LYS 73 73 27164 1 . ARG 74 74 27164 1 . SER 75 75 27164 1 . ARG 76 76 27164 1 . GLY 77 77 27164 1 . PHE 78 78 27164 1 . GLY 79 79 27164 1 . PHE 80 80 27164 1 . VAL 81 81 27164 1 . THR 82 82 27164 1 . TYR 83 83 27164 1 . ALA 84 84 27164 1 . THR 85 85 27164 1 . VAL 86 86 27164 1 . GLU 87 87 27164 1 . GLU 88 88 27164 1 . VAL 89 89 27164 1 . ASP 90 90 27164 1 . ALA 91 91 27164 1 . ALA 92 92 27164 1 . MET 93 93 27164 1 . ASN 94 94 27164 1 . ALA 95 95 27164 1 . ARG 96 96 27164 1 . PRO 97 97 27164 1 . HIS 98 98 27164 1 . LYS 99 99 27164 1 . VAL 100 100 27164 1 . ASP 101 101 27164 1 . GLY 102 102 27164 1 . ARG 103 103 27164 1 . VAL 104 104 27164 1 . VAL 105 105 27164 1 . GLU 106 106 27164 1 . PRO 107 107 27164 1 . LYS 108 108 27164 1 . ARG 109 109 27164 1 . ALA 110 110 27164 1 . VAL 111 111 27164 1 . SER 112 112 27164 1 . ARG 113 113 27164 1 . GLU 114 114 27164 1 . ASP 115 115 27164 1 . SER 116 116 27164 1 . GLN 117 117 27164 1 . ARG 118 118 27164 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 27164 _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 ; UUAGGCU ; _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 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 2 _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 . 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 . 27164 2 2 . U . 27164 2 3 . A . 27164 2 4 . G . 27164 2 5 . G . 27164 2 6 . C . 27164 2 7 . U . 27164 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 27164 2 . U 2 2 27164 2 . A 3 3 27164 2 . G 4 4 27164 2 . G 5 5 27164 2 . C 6 6 27164 2 . U 7 7 27164 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 27164 _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 . . . . . . . . . . . HNRNPA1 . 27164 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 27164 _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+ . . . 27164 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 27164 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27164 _Sample.ID 1 _Sample.Name . _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 entity_1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.2 0.3 1 mM . . . . 27164 1 2 H2O 'natural abundance' . . . . . . 90 . . '% v/v' . . . . 27164 1 3 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 27164 1 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 27164 1 5 beta-mercaptoethanol 'natural abundance' . . . . . . 10 . . mM . . . . 27164 1 6 DEPC 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 27164 1 7 entity_2 'natural abundance' . . 2 $entity_2 . . 1.2 . . mM . . . . 27164 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 27164 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 27164 1 pH 6.5 . pH 27164 1 pressure 1 . atm 27164 1 temperature 303 . K 27164 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27164 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27164 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 27164 1 'data analysis' . 27164 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27164 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27164 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 27164 2 processing . 27164 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 27164 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 27164 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 . 500 . . . 27164 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 27164 _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 'spin-echo difference constant time 15N-HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27164 1 2 'spin-echo difference constant time HN(CO)CG' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27164 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 27164 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . 27164 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external indirect 1.0 . . . . . 27164 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.10132912 . . . . . 27164 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 27164 _Coupling_constant_list.ID 1 _Coupling_constant_list.Name . _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _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' . . . 27164 1 2 'spin-echo difference constant time HN(CO)CG' . . . 27164 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_asym_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_asym_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 3JNCG . 1 1 38 38 PHE N N 15 . . 1 1 38 38 PHE CG C 13 . 2.719914629 . . 0.007325675 . . . . 17 PHE N . . 17 PHE CG . 27164 1 2 3JNCG . 1 1 44 44 PHE N N 15 . . 1 1 44 44 PHE CG C 13 . 0.428295648 . . 0.037624074 . . . . 23 PHE N . . 23 PHE CG . 27164 1 3 3JNCG . 1 1 55 55 PHE N N 15 . . 1 1 55 55 PHE CG C 13 . 0.198749605 . . 0.026624663 . . . . 34 PHE N . . 34 PHE CG . 27164 1 4 3JNCG . 1 1 58 58 TRP N N 15 . . 1 1 58 58 TRP CG C 13 . 0.2481172 . . 0.029699024 . . . . 37 TRP N . . 37 TRP CG . 27164 1 5 3JNCG . 1 1 78 78 PHE N N 15 . . 1 1 78 78 PHE CG C 13 . 0.271596659 . . 0.029925192 . . . . 57 PHE N . . 57 PHE CG . 27164 1 6 3JNCG . 1 1 80 80 PHE N N 15 . . 1 1 80 80 PHE CG C 13 . 0.163643679 . . 0.041509027 . . . . 59 PHE N . . 59 PHE CG . 27164 1 7 3JNCG . 1 1 98 98 HIS N N 15 . . 1 1 98 98 HIS CG C 13 . 0.173144568 . . 0.047114468 . . . . 77 HIS N . . 77 HIS CG . 27164 1 8 3JCOCG . 1 1 44 44 PHE C C 13 . . 1 1 44 44 PHE CG C 13 . 3.365111129 . . 0.071840501 . . . . 23 PHE C . . 23 PHE CG . 27164 1 9 3JCOCG . 1 1 54 54 HIS C C 13 . . 1 1 54 54 HIS CG C 13 . 0.94282887 . . 0.236191349 . . . . 33 HIS C . . 33 HIS CG . 27164 1 10 3JCOCG . 1 1 55 55 PHE C C 13 . . 1 1 55 55 PHE CG C 13 . 3.983280612 . . 0.0123482 . . . . 34 PHE C . . 34 PHE CG . 27164 1 11 3JCOCG . 1 1 58 58 TRP C C 13 . . 1 1 58 58 TRP CG C 13 . 2.811146495 . . 0.03384306 . . . . 37 TRP C . . 37 TRP CG . 27164 1 12 3JCOCG . 1 1 80 80 PHE C C 13 . . 1 1 80 80 PHE CG C 13 . 4.066136052 . . 0.039938656 . . . . 59 PHE C . . 59 PHE CG . 27164 1 13 3JCOCG . 1 1 83 83 TYR C C 13 . . 1 1 83 83 TYR CG C 13 . 3.122243997 . . 0.034100062 . . . . 62 TYR C . . 62 TYR CG . 27164 1 14 3JCOCG . 1 1 98 98 HIS C C 13 . . 1 1 98 98 HIS CG C 13 . 4.08669006 . . 0.019815962 . . . . 77 HIS C . . 77 HIS CG . 27164 1 stop_ save_