data_30972 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30972 _Entry.Title ; Solution structure of 7SK stem-loop 1 with HIV-1 Tat Subtype G Arginine Rich Motif ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-12-02 _Entry.Accession_date 2021-12-02 _Entry.Last_release_date 2022-02-02 _Entry.Original_release_date 2022-02-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 V. Pham V. V. . . 30972 2 M. Gao M. . . . 30972 3 V. D'Souza V. M. . . 30972 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TRANSCRIPTION . 30972 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30972 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 222 30972 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 . . 2022-09-08 . original BMRB . 30972 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7T1O 'BMRB Entry Tracking System' 30972 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30972 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35970937 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A structure-based mechanism for displacement of the HEXIM adapter from 7SK small nuclear RNA ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full 'Communications biology' _Citation.Journal_volume 5 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2399-3642 _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 819 _Citation.Page_last 819 _Citation.Year 2022 _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 V. Pham V. V. . . 30972 1 2 M. Gao M. . . . 30972 1 3 J. Meagher J. L. . . 30972 1 4 J. Smith J. L. . . 30972 1 5 V. D'Souza V. M. . . 30972 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30972 _Assembly.ID 1 _Assembly.Name 'Tat Subtype G Arginine Rich Motif/RNA Complex' _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 unit_1 1 $entity_1 A A yes . . . . . . 30972 1 2 unit_2 2 $entity_2 B B yes . . . . . . 30972 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30972 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GGGAUCUGUCACCCCAUUGA UCGCCAGUGGCUGAUCUGGC UGGCUAGGCGGGUCCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 17986.635 _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 24 G . 30972 1 2 25 G . 30972 1 3 26 G . 30972 1 4 27 A . 30972 1 5 28 U . 30972 1 6 29 C . 30972 1 7 30 U . 30972 1 8 31 G . 30972 1 9 32 U . 30972 1 10 33 C . 30972 1 11 34 A . 30972 1 12 35 C . 30972 1 13 36 C . 30972 1 14 37 C . 30972 1 15 38 C . 30972 1 16 39 A . 30972 1 17 40 U . 30972 1 18 41 U . 30972 1 19 42 G . 30972 1 20 43 A . 30972 1 21 44 U . 30972 1 22 45 C . 30972 1 23 46 G . 30972 1 24 47 C . 30972 1 25 48 C . 30972 1 26 49 A . 30972 1 27 50 G . 30972 1 28 51 U . 30972 1 29 52 G . 30972 1 30 53 G . 30972 1 31 54 C . 30972 1 32 55 U . 30972 1 33 56 G . 30972 1 34 57 A . 30972 1 35 58 U . 30972 1 36 59 C . 30972 1 37 60 U . 30972 1 38 61 G . 30972 1 39 62 G . 30972 1 40 63 C . 30972 1 41 64 U . 30972 1 42 65 G . 30972 1 43 66 G . 30972 1 44 67 C . 30972 1 45 68 U . 30972 1 46 69 A . 30972 1 47 70 G . 30972 1 48 71 G . 30972 1 49 72 C . 30972 1 50 73 G . 30972 1 51 74 G . 30972 1 52 75 G . 30972 1 53 76 U . 30972 1 54 77 C . 30972 1 55 78 C . 30972 1 56 79 C . 30972 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 30972 1 . G 2 2 30972 1 . G 3 3 30972 1 . A 4 4 30972 1 . U 5 5 30972 1 . C 6 6 30972 1 . U 7 7 30972 1 . G 8 8 30972 1 . U 9 9 30972 1 . C 10 10 30972 1 . A 11 11 30972 1 . C 12 12 30972 1 . C 13 13 30972 1 . C 14 14 30972 1 . C 15 15 30972 1 . A 16 16 30972 1 . U 17 17 30972 1 . U 18 18 30972 1 . G 19 19 30972 1 . A 20 20 30972 1 . U 21 21 30972 1 . C 22 22 30972 1 . G 23 23 30972 1 . C 24 24 30972 1 . C 25 25 30972 1 . A 26 26 30972 1 . G 27 27 30972 1 . U 28 28 30972 1 . G 29 29 30972 1 . G 30 30 30972 1 . C 31 31 30972 1 . U 32 32 30972 1 . G 33 33 30972 1 . A 34 34 30972 1 . U 35 35 30972 1 . C 36 36 30972 1 . U 37 37 30972 1 . G 38 38 30972 1 . G 39 39 30972 1 . C 40 40 30972 1 . U 41 41 30972 1 . G 42 42 30972 1 . G 43 43 30972 1 . C 44 44 30972 1 . U 45 45 30972 1 . A 46 46 30972 1 . G 47 47 30972 1 . G 48 48 30972 1 . C 49 49 30972 1 . G 50 50 30972 1 . G 51 51 30972 1 . G 52 52 30972 1 . U 53 53 30972 1 . C 54 54 30972 1 . C 55 55 30972 1 . C 56 56 30972 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30972 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GISYGRKKRRHRRRAHQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _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 2172.551 _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 44 GLY . 30972 2 2 45 ILE . 30972 2 3 46 SER . 30972 2 4 47 TYR . 30972 2 5 48 GLY . 30972 2 6 49 ARG . 30972 2 7 50 LYS . 30972 2 8 51 LYS . 30972 2 9 52 ARG . 30972 2 10 53 ARG . 30972 2 11 54 HIS . 30972 2 12 55 ARG . 30972 2 13 56 ARG . 30972 2 14 57 ARG . 30972 2 15 58 ALA . 30972 2 16 59 HIS . 30972 2 17 60 GLN . 30972 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 . GLY 1 1 30972 2 . ILE 2 2 30972 2 . SER 3 3 30972 2 . TYR 4 4 30972 2 . GLY 5 5 30972 2 . ARG 6 6 30972 2 . LYS 7 7 30972 2 . LYS 8 8 30972 2 . ARG 9 9 30972 2 . ARG 10 10 30972 2 . HIS 11 11 30972 2 . ARG 12 12 30972 2 . ARG 13 13 30972 2 . ARG 14 14 30972 2 . ALA 15 15 30972 2 . HIS 16 16 30972 2 . GLN 17 17 30972 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 30972 _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 . . . . . . . . . . . . . 30972 1 2 2 $entity_2 . 587638 organism . 'HIV-1 06TG.HT008' HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . 30972 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 30972 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30972 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30972 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30972 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM Tat G, 0.5 mM 7SK, 100% D2O' _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 'Tat G' 'natural abundance' . . 2 $entity_2 . . 0.5 . . mM 0.2 . . . 30972 1 2 7SK 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM 0.2 . . . 30972 1 3 Phosphate 'natural abundance' . . . . . . 10 . . mM . . . . 30972 1 4 NaCl 'natural abundance' . . . . . . 70 . . mM . . . . 30972 1 5 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 30972 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30972 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM Tat G, 0.5 mM 7SK, 90% H2O/10% D2O' _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 'Tat G' 'natural abundance' . . 2 $entity_2 . . 0.5 . . mM 0.2 . . . 30972 2 2 7SK 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM 0.2 . . . 30972 2 3 Phosphate 'natural abundance' . . . . . . 10 . . mM . . . . 30972 2 4 NaCl 'natural abundance' . . . . . . 70 . . mM . . . . 30972 2 5 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 30972 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 30972 _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' 80 . mM 30972 1 pH 5.6 . pH 30972 1 pressure 100000 . Pa 30972 1 temperature 298 . K 30972 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30972 _Software.ID 1 _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' . . 30972 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30972 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30972 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30972 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30972 2 'peak picking' . 30972 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30972 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30972 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30972 3 processing . 30972 3 'structure calculation' . 30972 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30972 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30972 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30972 4 'structure calculation' . 30972 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30972 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 30972 _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 DMX . 700 . . . 30972 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 30972 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30972 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30972 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 30972 _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 H 1 DSS 'methyl protons' . . . . Hz 100000000 internal direct 1 . . . . . 30972 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30972 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 30972 1 2 '2D 1H-1H NOESY' . . . 30972 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 G H1' H 1 5.5842 0.0000 . 1 . . . . A 24 G H1' . 30972 1 2 . 1 . 1 1 1 G H2' H 1 4.6735 0.0000 . 1 . . . . A 24 G H2' . 30972 1 3 . 1 . 1 1 1 G H8 H 1 7.8225 0.0000 . 1 . . . . A 24 G H8 . 30972 1 4 . 1 . 1 2 2 G H1 H 1 12.4254 0.0000 . 1 . . . . A 25 G H1 . 30972 1 5 . 1 . 1 2 2 G H1' H 1 5.6818 0.0000 . 1 . . . . A 25 G H1' . 30972 1 6 . 1 . 1 2 2 G H8 H 1 7.2082 0.0000 . 1 . . . . A 25 G H8 . 30972 1 7 . 1 . 1 3 3 G H1 H 1 12.0694 0.0000 . 1 . . . . A 26 G H1 . 30972 1 8 . 1 . 1 3 3 G H1' H 1 5.5329 0.0000 . 1 . . . . A 26 G H1' . 30972 1 9 . 1 . 1 3 3 G H8 H 1 6.8887 0.0000 . 1 . . . . A 26 G H8 . 30972 1 10 . 1 . 1 4 4 A H1' H 1 5.7482 0.0000 . 1 . . . . A 27 A H1' . 30972 1 11 . 1 . 1 4 4 A H2 H 1 7.5743 0.0000 . 1 . . . . A 27 A H2 . 30972 1 12 . 1 . 1 4 4 A H8 H 1 7.3056 0.0000 . 1 . . . . A 27 A H8 . 30972 1 13 . 1 . 1 5 5 U H1' H 1 5.0920 0.0000 . 1 . . . . A 28 U H1' . 30972 1 14 . 1 . 1 5 5 U H3 H 1 11.5677 0.0000 . 1 . . . . A 28 U H3 . 30972 1 15 . 1 . 1 5 5 U H5 H 1 5.0849 0.0000 . 1 . . . . A 28 U H5 . 30972 1 16 . 1 . 1 5 5 U H6 H 1 7.1920 0.0000 . 1 . . . . A 28 U H6 . 30972 1 17 . 1 . 1 6 6 C H1' H 1 5.1589 0.0000 . 1 . . . . A 29 C H1' . 30972 1 18 . 1 . 1 6 6 C H5 H 1 5.3143 0.0000 . 1 . . . . A 29 C H5 . 30972 1 19 . 1 . 1 6 6 C H6 H 1 7.4272 0.0000 . 1 . . . . A 29 C H6 . 30972 1 20 . 1 . 1 7 7 U H1' H 1 5.2683 0.0000 . 1 . . . . A 30 U H1' . 30972 1 21 . 1 . 1 7 7 U H3 H 1 11.3502 0.0000 . 1 . . . . A 30 U H3 . 30972 1 22 . 1 . 1 7 7 U H5 H 1 5.3488 0.0000 . 1 . . . . A 30 U H5 . 30972 1 23 . 1 . 1 7 7 U H6 H 1 7.4022 0.0000 . 1 . . . . A 30 U H6 . 30972 1 24 . 1 . 1 8 8 G H1 H 1 12.5294 0.0000 . 1 . . . . A 31 G H1 . 30972 1 25 . 1 . 1 8 8 G H1' H 1 5.4635 0.0000 . 1 . . . . A 31 G H1' . 30972 1 26 . 1 . 1 8 8 G H8 H 1 7.5248 0.0000 . 1 . . . . A 31 G H8 . 30972 1 27 . 1 . 1 9 9 U H3 H 1 11.8198 0.0000 . 1 . . . . A 32 U H3 . 30972 1 28 . 1 . 1 9 9 U H5 H 1 4.9316 0.0000 . 1 . . . . A 32 U H5 . 30972 1 29 . 1 . 1 9 9 U H6 H 1 7.2563 0.0000 . 1 . . . . A 32 U H6 . 30972 1 30 . 1 . 1 10 10 C H1' H 1 5.4151 0.0000 . 1 . . . . A 33 C H1' . 30972 1 31 . 1 . 1 10 10 C H5 H 1 5.3059 0.0000 . 1 . . . . A 33 C H5 . 30972 1 32 . 1 . 1 10 10 C H6 H 1 7.5072 0.0000 . 1 . . . . A 33 C H6 . 30972 1 33 . 1 . 1 11 11 A H1' H 1 5.6012 0.0000 . 1 . . . . A 34 A H1' . 30972 1 34 . 1 . 1 11 11 A H2 H 1 7.8053 0.0000 . 1 . . . . A 34 A H2 . 30972 1 35 . 1 . 1 11 11 A H8 H 1 7.8532 0.0000 . 1 . . . . A 34 A H8 . 30972 1 36 . 1 . 1 12 12 C H1' H 1 5.0927 0.0000 . 1 . . . . A 35 C H1' . 30972 1 37 . 1 . 1 12 12 C H5 H 1 4.9262 0.0000 . 1 . . . . A 35 C H5 . 30972 1 38 . 1 . 1 12 12 C H6 H 1 7.0310 0.0000 . 1 . . . . A 35 C H6 . 30972 1 39 . 1 . 1 13 13 C H1' H 1 5.2803 0.0000 . 1 . . . . A 36 C H1' . 30972 1 40 . 1 . 1 13 13 C H5 H 1 5.2567 0.0000 . 1 . . . . A 36 C H5 . 30972 1 41 . 1 . 1 13 13 C H6 H 1 6.9893 0.0000 . 1 . . . . A 36 C H6 . 30972 1 42 . 1 . 1 14 14 C H1' H 1 5.2139 0.0000 . 1 . . . . A 37 C H1' . 30972 1 43 . 1 . 1 14 14 C H5 H 1 5.2554 0.0000 . 1 . . . . A 37 C H5 . 30972 1 44 . 1 . 1 14 14 C H6 H 1 7.4546 0.0000 . 1 . . . . A 37 C H6 . 30972 1 45 . 1 . 1 15 15 C H1' H 1 4.9682 0.0000 . 1 . . . . A 38 C H1' . 30972 1 46 . 1 . 1 15 15 C H5 H 1 5.2777 0.0000 . 1 . . . . A 38 C H5 . 30972 1 47 . 1 . 1 15 15 C H6 H 1 7.2786 0.0000 . 1 . . . . A 38 C H6 . 30972 1 48 . 1 . 1 16 16 A H1' H 1 5.6340 0.0000 . 1 . . . . A 39 A H1' . 30972 1 49 . 1 . 1 16 16 A H2 H 1 6.2742 0.0000 . 1 . . . . A 39 A H2 . 30972 1 50 . 1 . 1 16 16 A H8 H 1 7.6328 0.0000 . 1 . . . . A 39 A H8 . 30972 1 51 . 1 . 1 17 17 U H1' H 1 5.7580 0.0000 . 1 . . . . A 40 U H1' . 30972 1 52 . 1 . 1 17 17 U H3 H 1 11.5075 0.0000 . 1 . . . . A 40 U H3 . 30972 1 53 . 1 . 1 17 17 U H5 H 1 5.5195 0.0000 . 1 . . . . A 40 U H5 . 30972 1 54 . 1 . 1 17 17 U H6 H 1 7.5239 0.0000 . 1 . . . . A 40 U H6 . 30972 1 55 . 1 . 1 18 18 U H1' H 1 5.4469 0.0000 . 1 . . . . A 41 U H1' . 30972 1 56 . 1 . 1 18 18 U H5 H 1 5.4661 0.0000 . 1 . . . . A 41 U H5 . 30972 1 57 . 1 . 1 18 18 U H6 H 1 7.5095 0.0000 . 1 . . . . A 41 U H6 . 30972 1 58 . 1 . 1 19 19 G H1 H 1 11.8143 0.0000 . 1 . . . . A 42 G H1 . 30972 1 59 . 1 . 1 19 19 G H1' H 1 5.5829 0.0000 . 1 . . . . A 42 G H1' . 30972 1 60 . 1 . 1 19 19 G H8 H 1 7.4196 0.0000 . 1 . . . . A 42 G H8 . 30972 1 61 . 1 . 1 20 20 A H1' H 1 5.8445 0.0000 . 1 . . . . A 43 A H1' . 30972 1 62 . 1 . 1 20 20 A H2 H 1 7.6665 0.0000 . 1 . . . . A 43 A H2 . 30972 1 63 . 1 . 1 20 20 A H8 H 1 7.5333 0.0000 . 1 . . . . A 43 A H8 . 30972 1 64 . 1 . 1 21 21 U H1' H 1 5.3816 0.0000 . 1 . . . . A 44 U H1' . 30972 1 65 . 1 . 1 21 21 U H3 H 1 13.6713 0.0000 . 1 . . . . A 44 U H3 . 30972 1 66 . 1 . 1 21 21 U H5 H 1 4.7133 0.0000 . 1 . . . . A 44 U H5 . 30972 1 67 . 1 . 1 21 21 U H6 H 1 6.9737 0.0000 . 1 . . . . A 44 U H6 . 30972 1 68 . 1 . 1 22 22 C H1' H 1 5.2117 0.0000 . 1 . . . . A 45 C H1' . 30972 1 69 . 1 . 1 22 22 C H5 H 1 5.3308 0.0000 . 1 . . . . A 45 C H5 . 30972 1 70 . 1 . 1 22 22 C H6 H 1 7.4497 0.0000 . 1 . . . . A 45 C H6 . 30972 1 71 . 1 . 1 23 23 G H1 H 1 12.0671 0.0000 . 1 . . . . A 46 G H1 . 30972 1 72 . 1 . 1 23 23 G H1' H 1 5.3757 0.0000 . 1 . . . . A 46 G H1' . 30972 1 73 . 1 . 1 23 23 G H8 H 1 7.0313 0.0000 . 1 . . . . A 46 G H8 . 30972 1 74 . 1 . 1 24 24 C H1' H 1 5.1724 0.0000 . 1 . . . . A 47 C H1' . 30972 1 75 . 1 . 1 24 24 C H5 H 1 4.9211 0.0000 . 1 . . . . A 47 C H5 . 30972 1 76 . 1 . 1 24 24 C H6 H 1 7.3580 0.0000 . 1 . . . . A 47 C H6 . 30972 1 77 . 1 . 1 25 25 C H1' H 1 5.2964 0.0000 . 1 . . . . A 48 C H1' . 30972 1 78 . 1 . 1 25 25 C H5 H 1 5.2344 0.0000 . 1 . . . . A 48 C H5 . 30972 1 79 . 1 . 1 25 25 C H6 H 1 7.3821 0.0000 . 1 . . . . A 48 C H6 . 30972 1 80 . 1 . 1 26 26 A H1' H 1 5.3454 0.0000 . 1 . . . . A 49 A H1' . 30972 1 81 . 1 . 1 27 27 G H1' H 1 5.6245 0.0000 . 1 . . . . A 50 G H1' . 30972 1 82 . 1 . 1 27 27 G H8 H 1 7.7256 0.0000 . 1 . . . . A 50 G H8 . 30972 1 83 . 1 . 1 28 28 U H1' H 1 5.0748 0.0000 . 1 . . . . A 51 U H1' . 30972 1 84 . 1 . 1 29 29 G H1 H 1 12.2855 0.0000 . 1 . . . . A 60 G H1 . 30972 1 85 . 1 . 1 29 29 G H1' H 1 5.5313 0.0000 . 1 . . . . A 60 G H1' . 30972 1 86 . 1 . 1 29 29 G H8 H 1 7.6158 0.0000 . 1 . . . . A 60 G H8 . 30972 1 87 . 1 . 1 30 30 G H1 H 1 12.9785 0.0000 . 1 . . . . A 61 G H1 . 30972 1 88 . 1 . 1 30 30 G H1' H 1 5.5495 0.0000 . 1 . . . . A 61 G H1' . 30972 1 89 . 1 . 1 30 30 G H8 H 1 6.8175 0.0000 . 1 . . . . A 61 G H8 . 30972 1 90 . 1 . 1 31 31 C H1' H 1 5.2534 0.0000 . 1 . . . . A 62 C H1' . 30972 1 91 . 1 . 1 31 31 C H5 H 1 4.7952 0.0000 . 1 . . . . A 62 C H5 . 30972 1 92 . 1 . 1 31 31 C H6 H 1 7.0337 0.0000 . 1 . . . . A 62 C H6 . 30972 1 93 . 1 . 1 32 32 U H1' H 1 5.7541 0.0000 . 1 . . . . A 63 U H1' . 30972 1 94 . 1 . 1 32 32 U H3 H 1 10.2882 0.0000 . 1 . . . . A 63 U H3 . 30972 1 95 . 1 . 1 32 32 U H5 H 1 5.4670 0.0000 . 1 . . . . A 63 U H5 . 30972 1 96 . 1 . 1 32 32 U H6 H 1 7.4879 0.0000 . 1 . . . . A 63 U H6 . 30972 1 97 . 1 . 1 33 33 G H1 H 1 11.8162 0.0000 . 1 . . . . A 64 G H1 . 30972 1 98 . 1 . 1 33 33 G H1' H 1 5.7410 0.0000 . 1 . . . . A 64 G H1' . 30972 1 99 . 1 . 1 33 33 G H8 H 1 7.5916 0.0000 . 1 . . . . A 64 G H8 . 30972 1 100 . 1 . 1 34 34 A H1' H 1 5.8253 0.0000 . 1 . . . . A 65 A H1' . 30972 1 101 . 1 . 1 34 34 A H2 H 1 7.4801 0.0000 . 1 . . . . A 65 A H2 . 30972 1 102 . 1 . 1 34 34 A H8 H 1 7.5329 0.0000 . 1 . . . . A 65 A H8 . 30972 1 103 . 1 . 1 35 35 U H1' H 1 5.5023 0.0000 . 1 . . . . A 66 U H1' . 30972 1 104 . 1 . 1 35 35 U H3 H 1 13.8819 0.0000 . 1 . . . . A 66 U H3 . 30972 1 105 . 1 . 1 35 35 U H5 H 1 5.3394 0.0000 . 1 . . . . A 66 U H5 . 30972 1 106 . 1 . 1 35 35 U H6 H 1 7.1725 0.0000 . 1 . . . . A 66 U H6 . 30972 1 107 . 1 . 1 36 36 C H1' H 1 4.9216 0.0000 . 1 . . . . A 67 C H1' . 30972 1 108 . 1 . 1 36 36 C H5 H 1 5.1371 0.0000 . 1 . . . . A 67 C H5 . 30972 1 109 . 1 . 1 36 36 C H6 H 1 7.0604 0.0000 . 1 . . . . A 67 C H6 . 30972 1 110 . 1 . 1 37 37 U H1' H 1 6.4429 0.0000 . 1 . . . . A 68 U H1' . 30972 1 111 . 1 . 1 37 37 U H3 H 1 13.0332 0.0000 . 1 . . . . A 68 U H3 . 30972 1 112 . 1 . 1 37 37 U H5 H 1 5.0899 0.0000 . 1 . . . . A 68 U H5 . 30972 1 113 . 1 . 1 37 37 U H6 H 1 7.5113 0.0000 . 1 . . . . A 68 U H6 . 30972 1 114 . 1 . 1 38 38 G H1 H 1 12.2706 0.0000 . 1 . . . . A 69 G H1 . 30972 1 115 . 1 . 1 38 38 G H1' H 1 5.3287 0.0000 . 1 . . . . A 69 G H1' . 30972 1 116 . 1 . 1 38 38 G H8 H 1 6.4405 0.0000 . 1 . . . . A 69 G H8 . 30972 1 117 . 1 . 1 39 39 G H1 H 1 12.4170 0.0000 . 1 . . . . A 70 G H1 . 30972 1 118 . 1 . 1 39 39 G H1' H 1 5.5534 0.0000 . 1 . . . . A 70 G H1' . 30972 1 119 . 1 . 1 39 39 G H8 H 1 6.9289 0.0000 . 1 . . . . A 70 G H8 . 30972 1 120 . 1 . 1 40 40 C H1' H 1 5.8007 0.0000 . 1 . . . . A 71 C H1' . 30972 1 121 . 1 . 1 40 40 C H5 H 1 5.7142 0.0000 . 1 . . . . A 71 C H5 . 30972 1 122 . 1 . 1 40 40 C H6 H 1 7.3380 0.0000 . 1 . . . . A 71 C H6 . 30972 1 123 . 1 . 1 41 41 U H1' H 1 5.7369 0.0000 . 1 . . . . A 72 U H1' . 30972 1 124 . 1 . 1 41 41 U H5 H 1 5.6798 0.0000 . 1 . . . . A 72 U H5 . 30972 1 125 . 1 . 1 41 41 U H6 H 1 7.4825 0.0000 . 1 . . . . A 72 U H6 . 30972 1 126 . 1 . 1 42 42 G H1 H 1 12.0691 0.0000 . 1 . . . . A 73 G H1 . 30972 1 127 . 1 . 1 42 42 G H1' H 1 5.5233 0.0000 . 1 . . . . A 73 G H1' . 30972 1 128 . 1 . 1 42 42 G H8 H 1 7.2017 0.0000 . 1 . . . . A 73 G H8 . 30972 1 129 . 1 . 1 43 43 G H1 H 1 12.9622 0.0000 . 1 . . . . A 74 G H1 . 30972 1 130 . 1 . 1 43 43 G H1' H 1 5.6396 0.0000 . 1 . . . . A 74 G H1' . 30972 1 131 . 1 . 1 43 43 G H8 H 1 7.2518 0.0000 . 1 . . . . A 74 G H8 . 30972 1 132 . 1 . 1 44 44 C H1' H 1 5.5500 0.0000 . 1 . . . . A 75 C H1' . 30972 1 133 . 1 . 1 44 44 C H5 H 1 5.1712 0.0000 . 1 . . . . A 75 C H5 . 30972 1 134 . 1 . 1 44 44 C H6 H 1 7.2726 0.0000 . 1 . . . . A 75 C H6 . 30972 1 135 . 1 . 1 45 45 U H1' H 1 5.6326 0.0000 . 1 . . . . A 76 U H1' . 30972 1 136 . 1 . 1 45 45 U H5 H 1 5.5492 0.0000 . 1 . . . . A 76 U H5 . 30972 1 137 . 1 . 1 45 45 U H6 H 1 7.4341 0.0000 . 1 . . . . A 76 U H6 . 30972 1 138 . 1 . 1 46 46 A H1' H 1 5.8451 0.0000 . 1 . . . . A 77 A H1' . 30972 1 139 . 1 . 1 46 46 A H8 H 1 7.9984 0.0000 . 1 . . . . A 77 A H8 . 30972 1 140 . 1 . 1 47 47 G H1 H 1 12.1103 0.0000 . 1 . . . . A 78 G H1 . 30972 1 141 . 1 . 1 47 47 G H1' H 1 5.5953 0.0000 . 1 . . . . A 78 G H1' . 30972 1 142 . 1 . 1 47 47 G H8 H 1 7.6371 0.0000 . 1 . . . . A 78 G H8 . 30972 1 143 . 1 . 1 48 48 G H1 H 1 11.0321 0.0000 . 1 . . . . A 79 G H1 . 30972 1 144 . 1 . 1 48 48 G H1' H 1 5.3346 0.0000 . 1 . . . . A 79 G H1' . 30972 1 145 . 1 . 1 48 48 G H8 H 1 7.1028 0.0000 . 1 . . . . A 79 G H8 . 30972 1 146 . 1 . 1 49 49 C H1' H 1 5.1409 0.0000 . 1 . . . . A 80 C H1' . 30972 1 147 . 1 . 1 49 49 C H5 H 1 5.0866 0.0000 . 1 . . . . A 80 C H5 . 30972 1 148 . 1 . 1 49 49 C H6 H 1 7.1869 0.0000 . 1 . . . . A 80 C H6 . 30972 1 149 . 1 . 1 50 50 G H1 H 1 10.0477 0.0000 . 1 . . . . A 81 G H1 . 30972 1 150 . 1 . 1 50 50 G H1' H 1 5.5008 0.0000 . 1 . . . . A 81 G H1' . 30972 1 151 . 1 . 1 50 50 G H8 H 1 7.0077 0.0000 . 1 . . . . A 81 G H8 . 30972 1 152 . 1 . 1 51 51 G H1 H 1 12.4101 0.0000 . 1 . . . . A 82 G H1 . 30972 1 153 . 1 . 1 51 51 G H1' H 1 5.5159 0.0000 . 1 . . . . A 82 G H1' . 30972 1 154 . 1 . 1 51 51 G H8 H 1 6.8984 0.0000 . 1 . . . . A 82 G H8 . 30972 1 155 . 1 . 1 52 52 G H1 H 1 11.1754 0.0000 . 1 . . . . A 83 G H1 . 30972 1 156 . 1 . 1 52 52 G H1' H 1 5.5466 0.0000 . 1 . . . . A 83 G H1' . 30972 1 157 . 1 . 1 52 52 G H8 H 1 6.8457 0.0000 . 1 . . . . A 83 G H8 . 30972 1 158 . 1 . 1 53 53 U H1' H 1 5.2145 0.0000 . 1 . . . . A 84 U H1' . 30972 1 159 . 1 . 1 53 53 U H3 H 1 14.0986 0.0000 . 1 . . . . A 84 U H3 . 30972 1 160 . 1 . 1 53 53 U H5 H 1 4.9244 0.0000 . 1 . . . . A 84 U H5 . 30972 1 161 . 1 . 1 53 53 U H6 H 1 7.4453 0.0000 . 1 . . . . A 84 U H6 . 30972 1 162 . 1 . 1 54 54 C H1' H 1 5.3360 0.0000 . 1 . . . . A 85 C H1' . 30972 1 163 . 1 . 1 54 54 C H5 H 1 5.3780 0.0000 . 1 . . . . A 85 C H5 . 30972 1 164 . 1 . 1 54 54 C H6 H 1 7.5869 0.0000 . 1 . . . . A 85 C H6 . 30972 1 165 . 1 . 1 55 55 C H1' H 1 5.2979 0.0000 . 1 . . . . A 86 C H1' . 30972 1 166 . 1 . 1 55 55 C H5 H 1 5.2138 0.0000 . 1 . . . . A 86 C H5 . 30972 1 167 . 1 . 1 55 55 C H6 H 1 7.4830 0.0000 . 1 . . . . A 86 C H6 . 30972 1 168 . 1 . 1 56 56 C H1' H 1 5.4665 0.0000 . 1 . . . . A 87 C H1' . 30972 1 169 . 1 . 1 56 56 C H5 H 1 5.2364 0.0000 . 1 . . . . A 87 C H5 . 30972 1 170 . 1 . 1 56 56 C H6 H 1 7.3265 0.0000 . 1 . . . . A 87 C H6 . 30972 1 171 . 2 . 2 2 2 ILE HA H 1 4.2539 0.0000 . 1 . . . . B 45 ILE HA . 30972 1 172 . 2 . 2 2 2 ILE HB H 1 1.7659 0.0000 . 1 . . . . B 45 ILE HB . 30972 1 173 . 2 . 2 2 2 ILE HG12 H 1 1.4455 0.0000 . 2 . . . . B 45 ILE HG12 . 30972 1 174 . 2 . 2 3 3 SER HA H 1 4.5516 0.0000 . 1 . . . . B 46 SER HA . 30972 1 175 . 2 . 2 3 3 SER HB2 H 1 3.9095 0.0000 . 2 . . . . B 46 SER HB2 . 30972 1 176 . 2 . 2 4 4 TYR HA H 1 4.5600 0.0000 . 1 . . . . B 47 TYR HA . 30972 1 177 . 2 . 2 4 4 TYR HB2 H 1 3.3037 0.0000 . 2 . . . . B 47 TYR HB2 . 30972 1 178 . 2 . 2 4 4 TYR HD1 H 1 7.2257 0.0000 . 3 . . . . B 47 TYR HD1 . 30972 1 179 . 2 . 2 4 4 TYR HD2 H 1 7.2209 0.0000 . 3 . . . . B 47 TYR HD2 . 30972 1 180 . 2 . 2 4 4 TYR HE1 H 1 6.9558 0.0000 . 3 . . . . B 47 TYR HE1 . 30972 1 181 . 2 . 2 4 4 TYR HE2 H 1 6.9527 0.0000 . 3 . . . . B 47 TYR HE2 . 30972 1 182 . 2 . 2 6 6 ARG HA H 1 4.3223 0.0000 . 1 . . . . B 49 ARG HA . 30972 1 183 . 2 . 2 6 6 ARG HB2 H 1 1.9731 0.0000 . 2 . . . . B 49 ARG HB2 . 30972 1 184 . 2 . 2 6 6 ARG HG2 H 1 1.8446 0.0000 . 2 . . . . B 49 ARG HG2 . 30972 1 185 . 2 . 2 6 6 ARG HD2 H 1 3.0755 0.0000 . 2 . . . . B 49 ARG HD2 . 30972 1 186 . 2 . 2 7 7 LYS HA H 1 4.3651 0.0000 . 1 . . . . B 50 LYS HA . 30972 1 187 . 2 . 2 7 7 LYS HB2 H 1 1.8179 0.0000 . 2 . . . . B 50 LYS HB2 . 30972 1 188 . 2 . 2 7 7 LYS HG2 H 1 1.4272 0.0000 . 2 . . . . B 50 LYS HG2 . 30972 1 189 . 2 . 2 7 7 LYS HD2 H 1 1.7215 0.0000 . 2 . . . . B 50 LYS HD2 . 30972 1 190 . 2 . 2 7 7 LYS HE2 H 1 2.9791 0.0000 . 2 . . . . B 50 LYS HE2 . 30972 1 191 . 2 . 2 8 8 LYS HA H 1 4.2172 0.0000 . 1 . . . . B 51 LYS HA . 30972 1 192 . 2 . 2 8 8 LYS HB2 H 1 1.8061 0.0000 . 2 . . . . B 51 LYS HB2 . 30972 1 193 . 2 . 2 8 8 LYS HG2 H 1 1.4585 0.0000 . 2 . . . . B 51 LYS HG2 . 30972 1 194 . 2 . 2 8 8 LYS HD2 H 1 1.6771 0.0000 . 2 . . . . B 51 LYS HD2 . 30972 1 195 . 2 . 2 8 8 LYS HE2 H 1 2.9897 0.0000 . 2 . . . . B 51 LYS HE2 . 30972 1 196 . 2 . 2 9 9 ARG HA H 1 4.2144 0.0000 . 1 . . . . B 52 ARG HA . 30972 1 197 . 2 . 2 9 9 ARG HB2 H 1 1.8033 0.0000 . 2 . . . . B 52 ARG HB2 . 30972 1 198 . 2 . 2 9 9 ARG HG2 H 1 1.7004 0.0000 . 2 . . . . B 52 ARG HG2 . 30972 1 199 . 2 . 2 9 9 ARG HD2 H 1 3.3065 0.0000 . 2 . . . . B 52 ARG HD2 . 30972 1 200 . 2 . 2 10 10 ARG HA H 1 4.2956 0.0000 . 1 . . . . B 53 ARG HA . 30972 1 201 . 2 . 2 10 10 ARG HB2 H 1 1.8404 0.0000 . 2 . . . . B 53 ARG HB2 . 30972 1 202 . 2 . 2 10 10 ARG HG2 H 1 1.7158 0.0000 . 2 . . . . B 53 ARG HG2 . 30972 1 203 . 2 . 2 11 11 HIS HA H 1 4.6862 0.0000 . 1 . . . . B 54 HIS HA . 30972 1 204 . 2 . 2 11 11 HIS HB2 H 1 3.3109 0.0000 . 2 . . . . B 54 HIS HB2 . 30972 1 205 . 2 . 2 11 11 HIS HD2 H 1 7.3081 0.0000 . 1 . . . . B 54 HIS HD2 . 30972 1 206 . 2 . 2 12 12 ARG HA H 1 4.2100 0.0000 . 1 . . . . B 55 ARG HA . 30972 1 207 . 2 . 2 12 12 ARG HG2 H 1 1.7185 0.0000 . 2 . . . . B 55 ARG HG2 . 30972 1 208 . 2 . 2 12 12 ARG HD2 H 1 3.3203 0.0000 . 2 . . . . B 55 ARG HD2 . 30972 1 209 . 2 . 2 13 13 ARG HA H 1 4.3094 0.0000 . 1 . . . . B 56 ARG HA . 30972 1 210 . 2 . 2 13 13 ARG HB2 H 1 1.7995 0.0000 . 2 . . . . B 56 ARG HB2 . 30972 1 211 . 2 . 2 13 13 ARG HG2 H 1 1.6975 0.0000 . 2 . . . . B 56 ARG HG2 . 30972 1 212 . 2 . 2 13 13 ARG HD2 H 1 3.2924 0.0000 . 2 . . . . B 56 ARG HD2 . 30972 1 213 . 2 . 2 14 14 ARG HA H 1 4.2509 0.0000 . 1 . . . . B 57 ARG HA . 30972 1 214 . 2 . 2 14 14 ARG HB2 H 1 1.8038 0.0000 . 2 . . . . B 57 ARG HB2 . 30972 1 215 . 2 . 2 14 14 ARG HG2 H 1 1.7008 0.0000 . 2 . . . . B 57 ARG HG2 . 30972 1 216 . 2 . 2 14 14 ARG HD2 H 1 3.3026 0.0000 . 2 . . . . B 57 ARG HD2 . 30972 1 217 . 2 . 2 15 15 ALA HA H 1 4.3013 0.0000 . 1 . . . . B 58 ALA HA . 30972 1 218 . 2 . 2 16 16 HIS HA H 1 4.3076 0.0000 . 1 . . . . B 59 HIS HA . 30972 1 219 . 2 . 2 16 16 HIS HB2 H 1 3.3212 0.0000 . 2 . . . . B 59 HIS HB2 . 30972 1 220 . 2 . 2 17 17 GLN HA H 1 4.3420 0.0000 . 1 . . . . B 60 GLN HA . 30972 1 221 . 2 . 2 17 17 GLN HB2 H 1 1.9636 0.0000 . 2 . . . . B 60 GLN HB2 . 30972 1 222 . 2 . 2 17 17 GLN HG2 H 1 2.2313 0.0000 . 2 . . . . B 60 GLN HG2 . 30972 1 stop_ save_