data_25996 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25996 _Entry.Title ; Solution structure of the J-K region of EMCV IRES ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-03-16 _Entry.Accession_date 2016-06-10 _Entry.Last_release_date 2016-08-08 _Entry.Original_release_date 2016-08-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.99 _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 Shunsuke Imai . . . . 25996 2 Victoria D'Souza . . . . 25996 3 Gerhard Wagner . . . . 25996 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' . 25996 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID IRES . 25996 'Viral RNA' . 25996 'translation initiation' . 25996 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25996 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 90 25996 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-10-12 2016-03-16 update BMRB 'update entry citation' 25996 1 . . 2016-08-08 2016-03-16 original author 'original release' 25996 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25999 'Solution structure of the St domain of EMCV IRES' 25996 BMRB 26000 'Solution structure of the delta-J-delta-K domain of EMCV IRES' 25996 BMRB 26997 'Solution structure of the J domain of EMCV IRES' 25996 BMRB 26998 'Solution structure of the K domain of EMCV IRES' 25996 PDB 2NBX 'BMRB Entry Tracking System' 25996 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25996 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27525590 _Citation.Full_citation . _Citation.Title ; An accurately preorganized IRES RNA structure enables eIF4G capture for initiation of viral translation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 23 _Citation.Journal_issue 9 _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 859 _Citation.Page_last 864 _Citation.Year 2016 _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 Shunsuke Imai . . . . 25996 1 2 Christopher Hellen . . . . 25996 1 3 Victoria D'Souza . . . . 25996 1 4 Gerhard Wagner . . . . 25996 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25996 _Assembly.ID 1 _Assembly.Name 'J-K region of EMCV IRES' _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 'RNA (108-MER)' 1 $RNA_(108-MER) A . yes native no no . . . 25996 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA_(108-MER) _Entity.Sf_category entity _Entity.Sf_framecode RNA_(108-MER) _Entity.Entry_ID 25996 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA_(108-MER) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGGGCUGAAGGAUGCCCAGA AGGUACCCCAUUGUAUGGGA UCUGAUCUGGGGCCUCGGUG CACAUGCUUUACAUGUGUUU AGUCGAGGUUAAAAAACGUC UAGGCCCC ; _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 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 34838.840 _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 . G . 25996 1 2 . G . 25996 1 3 . G . 25996 1 4 . G . 25996 1 5 . C . 25996 1 6 . U . 25996 1 7 . G . 25996 1 8 687 A . 25996 1 9 688 A . 25996 1 10 689 G . 25996 1 11 690 G . 25996 1 12 691 A . 25996 1 13 692 U . 25996 1 14 693 G . 25996 1 15 694 C . 25996 1 16 695 C . 25996 1 17 696 C . 25996 1 18 697 A . 25996 1 19 698 G . 25996 1 20 699 A . 25996 1 21 700 A . 25996 1 22 701 G . 25996 1 23 702 G . 25996 1 24 703 U . 25996 1 25 704 A . 25996 1 26 705 C . 25996 1 27 706 C . 25996 1 28 707 C . 25996 1 29 708 C . 25996 1 30 709 A . 25996 1 31 710 U . 25996 1 32 711 U . 25996 1 33 712 G . 25996 1 34 713 U . 25996 1 35 714 A . 25996 1 36 715 U . 25996 1 37 716 G . 25996 1 38 717 G . 25996 1 39 718 G . 25996 1 40 719 A . 25996 1 41 720 U . 25996 1 42 721 C . 25996 1 43 722 U . 25996 1 44 723 G . 25996 1 45 724 A . 25996 1 46 725 U . 25996 1 47 726 C . 25996 1 48 727 U . 25996 1 49 728 G . 25996 1 50 729 G . 25996 1 51 730 G . 25996 1 52 731 G . 25996 1 53 732 C . 25996 1 54 733 C . 25996 1 55 734 U . 25996 1 56 735 C . 25996 1 57 736 G . 25996 1 58 737 G . 25996 1 59 738 U . 25996 1 60 739 G . 25996 1 61 740 C . 25996 1 62 741 A . 25996 1 63 742 C . 25996 1 64 743 A . 25996 1 65 744 U . 25996 1 66 745 G . 25996 1 67 746 C . 25996 1 68 747 U . 25996 1 69 748 U . 25996 1 70 749 U . 25996 1 71 750 A . 25996 1 72 751 C . 25996 1 73 752 A . 25996 1 74 753 U . 25996 1 75 754 G . 25996 1 76 755 U . 25996 1 77 756 G . 25996 1 78 757 U . 25996 1 79 758 U . 25996 1 80 759 U . 25996 1 81 760 A . 25996 1 82 761 G . 25996 1 83 762 U . 25996 1 84 763 C . 25996 1 85 764 G . 25996 1 86 765 A . 25996 1 87 766 G . 25996 1 88 767 G . 25996 1 89 768 U . 25996 1 90 769 U . 25996 1 91 770 A . 25996 1 92 771 A . 25996 1 93 772 A . 25996 1 94 773 A . 25996 1 95 774 A . 25996 1 96 775 A . 25996 1 97 776 C . 25996 1 98 777 G . 25996 1 99 778 U . 25996 1 100 779 C . 25996 1 101 780 U . 25996 1 102 781 A . 25996 1 103 782 G . 25996 1 104 783 G . 25996 1 105 784 C . 25996 1 106 785 C . 25996 1 107 786 C . 25996 1 108 787 C . 25996 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 . G 1 1 25996 1 . G 2 2 25996 1 . G 3 3 25996 1 . G 4 4 25996 1 . C 5 5 25996 1 . U 6 6 25996 1 . G 7 7 25996 1 . A 8 8 25996 1 . A 9 9 25996 1 . G 10 10 25996 1 . G 11 11 25996 1 . A 12 12 25996 1 . U 13 13 25996 1 . G 14 14 25996 1 . C 15 15 25996 1 . C 16 16 25996 1 . C 17 17 25996 1 . A 18 18 25996 1 . G 19 19 25996 1 . A 20 20 25996 1 . A 21 21 25996 1 . G 22 22 25996 1 . G 23 23 25996 1 . U 24 24 25996 1 . A 25 25 25996 1 . C 26 26 25996 1 . C 27 27 25996 1 . C 28 28 25996 1 . C 29 29 25996 1 . A 30 30 25996 1 . U 31 31 25996 1 . U 32 32 25996 1 . G 33 33 25996 1 . U 34 34 25996 1 . A 35 35 25996 1 . U 36 36 25996 1 . G 37 37 25996 1 . G 38 38 25996 1 . G 39 39 25996 1 . A 40 40 25996 1 . U 41 41 25996 1 . C 42 42 25996 1 . U 43 43 25996 1 . G 44 44 25996 1 . A 45 45 25996 1 . U 46 46 25996 1 . C 47 47 25996 1 . U 48 48 25996 1 . G 49 49 25996 1 . G 50 50 25996 1 . G 51 51 25996 1 . G 52 52 25996 1 . C 53 53 25996 1 . C 54 54 25996 1 . U 55 55 25996 1 . C 56 56 25996 1 . G 57 57 25996 1 . G 58 58 25996 1 . U 59 59 25996 1 . G 60 60 25996 1 . C 61 61 25996 1 . A 62 62 25996 1 . C 63 63 25996 1 . A 64 64 25996 1 . U 65 65 25996 1 . G 66 66 25996 1 . C 67 67 25996 1 . U 68 68 25996 1 . U 69 69 25996 1 . U 70 70 25996 1 . A 71 71 25996 1 . C 72 72 25996 1 . A 73 73 25996 1 . U 74 74 25996 1 . G 75 75 25996 1 . U 76 76 25996 1 . G 77 77 25996 1 . U 78 78 25996 1 . U 79 79 25996 1 . U 80 80 25996 1 . A 81 81 25996 1 . G 82 82 25996 1 . U 83 83 25996 1 . C 84 84 25996 1 . G 85 85 25996 1 . A 86 86 25996 1 . G 87 87 25996 1 . G 88 88 25996 1 . U 89 89 25996 1 . U 90 90 25996 1 . A 91 91 25996 1 . A 92 92 25996 1 . A 93 93 25996 1 . A 94 94 25996 1 . A 95 95 25996 1 . A 96 96 25996 1 . C 97 97 25996 1 . G 98 98 25996 1 . U 99 99 25996 1 . C 100 100 25996 1 . U 101 101 25996 1 . A 102 102 25996 1 . G 103 103 25996 1 . G 104 104 25996 1 . C 105 105 25996 1 . C 106 106 25996 1 . C 107 107 25996 1 . C 108 108 25996 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 25996 _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 $RNA_(108-MER) . 12104 virus . 'Encephalomyocarditis virus' 'Encephalomyocarditis virus' . . Viruses . Cardiovirus 'Cardiovirus A' . . . . . . . . . . . . . 25996 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 25996 _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 $RNA_(108-MER) . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . . 25996 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25996 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (108-MER)' 'natural abundance' . . 1 $RNA_(108-MER) . RNA 0.5 . . mM . . . . 25996 1 2 'potassium phosphate' 'natural abundance' . . . . . buffer 10 . . mM . . . . 25996 1 3 'sodium chloride' 'natural abundance' . . . . . salt 10 . . mM . . . . 25996 1 4 D2O [U-2H] . . . . . solvent 100 . . % . . . . 25996 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25996 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (108-MER)' "[U-2H, {H1',H2',H2,H8}-Ade]" . . 1 $RNA_(108-MER) . RNA 0.5 . . mM . . . . 25996 2 2 'potassium phosphate' 'natural abundance' . . . . . buffer 10 . . mM . . . . 25996 2 3 'sodium chloride' 'natural abundance' . . . . . salt 10 . . mM . . . . 25996 2 4 D2O [U-2H] . . . . . solvent 100 . . % . . . . 25996 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 25996 _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' 20 . mM 25996 1 pH 6.5 . pH 25996 1 pressure 1 . atm 25996 1 temperature 308 . K 25996 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25996 _Software.ID 1 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25996 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25996 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25996 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25996 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25996 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25996 _Software.ID 3 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25996 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25996 3 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 25996 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25996 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 25996 _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 . 800 . . . 25996 1 2 spectrometer_2 Bruker Avance . 700 . . . 25996 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 25996 _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-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25996 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25996 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 25996 _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 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 25996 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 25996 _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 2 '2D 1H-1H NOESY' . . . 25996 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 8 8 A H1' H 1 5.69 0 . 1 . . . A 687 A H1' . 25996 1 2 . 1 1 8 8 A H2 H 1 7.48 0 . 1 . . . A 687 A H2 . 25996 1 3 . 1 1 8 8 A H2' H 1 4.41 0 . 1 . . . A 687 A H2' . 25996 1 4 . 1 1 8 8 A H8 H 1 7.92 0 . 1 . . . A 687 A H8 . 25996 1 5 . 1 1 9 9 A H1' H 1 5.87 0 . 1 . . . A 688 A H1' . 25996 1 6 . 1 1 9 9 A H2' H 1 4.78 0 . 1 . . . A 688 A H2' . 25996 1 7 . 1 1 9 9 A H8 H 1 8.24 0 . 1 . . . A 688 A H8 . 25996 1 8 . 1 1 12 12 A H1' H 1 5.92 0 . 1 . . . A 691 A H1' . 25996 1 9 . 1 1 12 12 A H2 H 1 7.78 0 . 1 . . . A 691 A H2 . 25996 1 10 . 1 1 12 12 A H2' H 1 4.45 0 . 1 . . . A 691 A H2' . 25996 1 11 . 1 1 12 12 A H8 H 1 7.64 0 . 1 . . . A 691 A H8 . 25996 1 12 . 1 1 18 18 A H1' H 1 5.78 0 . 1 . . . A 697 A H1' . 25996 1 13 . 1 1 18 18 A H2 H 1 6.82 0 . 1 . . . A 697 A H2 . 25996 1 14 . 1 1 18 18 A H2' H 1 4.53 0 . 1 . . . A 697 A H2' . 25996 1 15 . 1 1 18 18 A H8 H 1 7.90 0 . 1 . . . A 697 A H8 . 25996 1 16 . 1 1 20 20 A H1' H 1 5.75 0 . 1 . . . A 699 A H1' . 25996 1 17 . 1 1 20 20 A H2 H 1 7.40 0 . 1 . . . A 699 A H2 . 25996 1 18 . 1 1 20 20 A H2' H 1 4.42 0 . 1 . . . A 699 A H2' . 25996 1 19 . 1 1 20 20 A H8 H 1 7.62 0 . 1 . . . A 699 A H8 . 25996 1 20 . 1 1 21 21 A H1' H 1 5.59 0 . 1 . . . A 700 A H1' . 25996 1 21 . 1 1 21 21 A H2 H 1 7.66 0 . 1 . . . A 700 A H2 . 25996 1 22 . 1 1 21 21 A H8 H 1 7.69 0 . 1 . . . A 700 A H8 . 25996 1 23 . 1 1 25 25 A H1' H 1 5.81 0 . 1 . . . A 704 A H1' . 25996 1 24 . 1 1 25 25 A H2 H 1 7.79 0 . 1 . . . A 704 A H2 . 25996 1 25 . 1 1 25 25 A H8 H 1 8.01 0 . 1 . . . A 704 A H8 . 25996 1 26 . 1 1 30 30 A H1' H 1 5.85 0 . 1 . . . A 709 A H1' . 25996 1 27 . 1 1 30 30 A H2 H 1 7.38 0 . 1 . . . A 709 A H2 . 25996 1 28 . 1 1 30 30 A H2' H 1 4.40 0 . 1 . . . A 709 A H2' . 25996 1 29 . 1 1 30 30 A H8 H 1 7.93 0 . 1 . . . A 709 A H8 . 25996 1 30 . 1 1 35 35 A H1' H 1 5.81 0 . 1 . . . A 714 A H1' . 25996 1 31 . 1 1 35 35 A H2 H 1 7.84 0 . 1 . . . A 714 A H2 . 25996 1 32 . 1 1 35 35 A H2' H 1 4.76 0 . 1 . . . A 714 A H2' . 25996 1 33 . 1 1 35 35 A H8 H 1 8.34 0 . 1 . . . A 714 A H8 . 25996 1 34 . 1 1 40 40 A H1' H 1 5.97 0 . 1 . . . A 719 A H1' . 25996 1 35 . 1 1 40 40 A H2 H 1 8.10 0 . 1 . . . A 719 A H2 . 25996 1 36 . 1 1 40 40 A H2' H 1 4.53 0 . 1 . . . A 719 A H2' . 25996 1 37 . 1 1 40 40 A H8 H 1 7.76 0 . 1 . . . A 719 A H8 . 25996 1 38 . 1 1 45 45 A H1' H 1 5.78 0 . 1 . . . A 724 A H1' . 25996 1 39 . 1 1 45 45 A H2' H 1 4.53 0 . 1 . . . A 724 A H2' . 25996 1 40 . 1 1 45 45 A H8 H 1 8.14 0 . 1 . . . A 724 A H8 . 25996 1 41 . 1 1 62 62 A H1' H 1 5.88 0 . 1 . . . A 741 A H1' . 25996 1 42 . 1 1 62 62 A H2 H 1 7.29 0 . 1 . . . A 741 A H2 . 25996 1 43 . 1 1 62 62 A H2' H 1 4.47 0 . 1 . . . A 741 A H2' . 25996 1 44 . 1 1 62 62 A H8 H 1 7.97 0 . 1 . . . A 741 A H8 . 25996 1 45 . 1 1 64 64 A H1' H 1 5.85 0 . 1 . . . A 743 A H1' . 25996 1 46 . 1 1 64 64 A H2 H 1 7.23 0 . 1 . . . A 743 A H2 . 25996 1 47 . 1 1 64 64 A H2' H 1 4.27 0 . 1 . . . A 743 A H2' . 25996 1 48 . 1 1 64 64 A H8 H 1 7.93 0 . 1 . . . A 743 A H8 . 25996 1 49 . 1 1 71 71 A H1' H 1 6.03 0 . 1 . . . A 750 A H1' . 25996 1 50 . 1 1 71 71 A H2 H 1 8.10 0 . 1 . . . A 750 A H2 . 25996 1 51 . 1 1 71 71 A H2' H 1 4.81 0 . 1 . . . A 750 A H2' . 25996 1 52 . 1 1 71 71 A H8 H 1 8.50 0 . 1 . . . A 750 A H8 . 25996 1 53 . 1 1 73 73 A H1' H 1 5.92 0 . 1 . . . A 752 A H1' . 25996 1 54 . 1 1 73 73 A H2 H 1 7.28 0 . 1 . . . A 752 A H2 . 25996 1 55 . 1 1 73 73 A H2' H 1 4.44 0 . 1 . . . A 752 A H2' . 25996 1 56 . 1 1 73 73 A H8 H 1 8.00 0 . 1 . . . A 752 A H8 . 25996 1 57 . 1 1 81 81 A H1' H 1 5.83 0 . 1 . . . A 760 A H1' . 25996 1 58 . 1 1 81 81 A H2 H 1 7.84 0 . 1 . . . A 760 A H2 . 25996 1 59 . 1 1 81 81 A H2' H 1 4.58 0 . 1 . . . A 760 A H2' . 25996 1 60 . 1 1 81 81 A H8 H 1 8.13 0 . 1 . . . A 760 A H8 . 25996 1 61 . 1 1 86 86 A H1' H 1 5.84 0 . 1 . . . A 765 A H1' . 25996 1 62 . 1 1 86 86 A H2 H 1 7.32 0 . 1 . . . A 765 A H2 . 25996 1 63 . 1 1 86 86 A H2' H 1 4.40 0 . 1 . . . A 765 A H2' . 25996 1 64 . 1 1 86 86 A H8 H 1 7.65 0 . 1 . . . A 765 A H8 . 25996 1 65 . 1 1 91 91 A H1' H 1 5.74 0 . 1 . . . A 770 A H1' . 25996 1 66 . 1 1 91 91 A H2 H 1 7.68 0 . 1 . . . A 770 A H2 . 25996 1 67 . 1 1 91 91 A H8 H 1 8.13 0 . 1 . . . A 770 A H8 . 25996 1 68 . 1 1 92 92 A H1' H 1 5.63 0 . 1 . . . A 771 A H1' . 25996 1 69 . 1 1 92 92 A H2' H 1 4.47 0 . 1 . . . A 771 A H2' . 25996 1 70 . 1 1 92 92 A H8 H 1 7.94 0 . 1 . . . A 771 A H8 . 25996 1 71 . 1 1 93 93 A H1' H 1 5.57 0 . 1 . . . A 772 A H1' . 25996 1 72 . 1 1 93 93 A H2 H 1 7.68 0 . 1 . . . A 772 A H2 . 25996 1 73 . 1 1 93 93 A H2' H 1 4.46 0 . 1 . . . A 772 A H2' . 25996 1 74 . 1 1 93 93 A H8 H 1 7.87 0 . 1 . . . A 772 A H8 . 25996 1 75 . 1 1 94 94 A H1' H 1 5.59 0 . 1 . . . A 773 A H1' . 25996 1 76 . 1 1 94 94 A H2 H 1 7.68 0 . 1 . . . A 773 A H2 . 25996 1 77 . 1 1 94 94 A H2' H 1 4.49 0 . 1 . . . A 773 A H2' . 25996 1 78 . 1 1 94 94 A H8 H 1 7.85 0 . 1 . . . A 773 A H8 . 25996 1 79 . 1 1 95 95 A H1' H 1 5.61 0 . 1 . . . A 774 A H1' . 25996 1 80 . 1 1 95 95 A H2 H 1 7.72 0 . 1 . . . A 774 A H2 . 25996 1 81 . 1 1 95 95 A H2' H 1 4.54 0 . 1 . . . A 774 A H2' . 25996 1 82 . 1 1 95 95 A H8 H 1 7.85 0 . 1 . . . A 774 A H8 . 25996 1 83 . 1 1 96 96 A H1' H 1 5.57 0 . 1 . . . A 775 A H1' . 25996 1 84 . 1 1 96 96 A H2 H 1 7.87 0 . 1 . . . A 775 A H2 . 25996 1 85 . 1 1 96 96 A H2' H 1 4.48 0 . 1 . . . A 775 A H2' . 25996 1 86 . 1 1 96 96 A H8 H 1 7.85 0 . 1 . . . A 775 A H8 . 25996 1 87 . 1 1 102 102 A H1' H 1 5.80 0 . 1 . . . A 781 A H1' . 25996 1 88 . 1 1 102 102 A H2 H 1 7.39 0 . 1 . . . A 781 A H2 . 25996 1 89 . 1 1 102 102 A H2' H 1 4.64 0 . 1 . . . A 781 A H2' . 25996 1 90 . 1 1 102 102 A H8 H 1 8.07 0 . 1 . . . A 781 A H8 . 25996 1 stop_ save_