data_30510 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30510 _Entry.Title ; Solution structure of HIV-1 TAR with Tat RNA Binding Domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-08-31 _Entry.Accession_date 2018-08-31 _Entry.Last_release_date 2018-09-10 _Entry.Original_release_date 2018-09-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30510 stop_ 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. . . 30510 2 V. D'Souza V. M. . . 30510 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'RNA BINDING PROTEIN' . 30510 Transcription . 30510 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30510 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 120 30510 '15N chemical shifts' 20 30510 '1H chemical shifts' 307 30510 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 . . 2018-10-24 . original BMRB . 30510 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6MCE . 30510 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30510 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30323330 _Citation.Full_citation . _Citation.Title ; HIV-1 Tat interactions with cellular 7SK and viral TAR RNAs identifies dual structural mimicry ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 9 _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 4266 _Citation.Page_last 4266 _Citation.Year 2018 _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. . . 30510 1 2 C. Salguero C. . . . 30510 1 3 S. Khan S. N. . . 30510 1 4 J. Meagher J. . . . 30510 1 5 W. Brown W. . . . 30510 1 6 N. Humbert N. . . . 30510 1 7 H. 'de Rocquigny' H. . . . 30510 1 8 J. Smith J. . . . 30510 1 9 V. D'Souza V. M. . . 30510 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30510 _Assembly.ID 1 _Assembly.Name 'Protein Tat/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 entity_1 1 $entity_1 A A yes . . . . . . 30510 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30510 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30510 _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 ; GGGCAGAUUGAGCCUGGGAG CUCUCUGCCC ; _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 30 _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 9652.762 _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 16 G . 30510 1 2 17 G . 30510 1 3 18 G . 30510 1 4 19 C . 30510 1 5 20 A . 30510 1 6 21 G . 30510 1 7 22 A . 30510 1 8 23 U . 30510 1 9 25 U . 30510 1 10 26 G . 30510 1 11 27 A . 30510 1 12 28 G . 30510 1 13 29 C . 30510 1 14 30 C . 30510 1 15 31 U . 30510 1 16 32 G . 30510 1 17 33 G . 30510 1 18 34 G . 30510 1 19 35 A . 30510 1 20 36 G . 30510 1 21 37 C . 30510 1 22 38 U . 30510 1 23 39 C . 30510 1 24 40 U . 30510 1 25 41 C . 30510 1 26 42 U . 30510 1 27 43 G . 30510 1 28 44 C . 30510 1 29 45 C . 30510 1 30 46 C . 30510 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 30510 1 . G 2 2 30510 1 . G 3 3 30510 1 . C 4 4 30510 1 . A 5 5 30510 1 . G 6 6 30510 1 . A 7 7 30510 1 . U 8 8 30510 1 . U 9 9 30510 1 . G 10 10 30510 1 . A 11 11 30510 1 . G 12 12 30510 1 . C 13 13 30510 1 . C 14 14 30510 1 . U 15 15 30510 1 . G 16 16 30510 1 . G 17 17 30510 1 . G 18 18 30510 1 . A 19 19 30510 1 . G 20 20 30510 1 . C 21 21 30510 1 . U 22 22 30510 1 . C 23 23 30510 1 . U 24 24 30510 1 . C 25 25 30510 1 . U 26 26 30510 1 . G 27 27 30510 1 . C 28 28 30510 1 . C 29 29 30510 1 . C 30 30 30510 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30510 _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 ; GISYGRKKRRQRRRAHQ ; _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 'RNA Binding Domain residues 44-60' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2162.533 _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 'Transactivating regulatory protein' na 30510 2 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 44 GLY . 30510 2 2 45 ILE . 30510 2 3 46 SER . 30510 2 4 47 TYR . 30510 2 5 48 GLY . 30510 2 6 49 ARG . 30510 2 7 50 LYS . 30510 2 8 51 LYS . 30510 2 9 52 ARG . 30510 2 10 53 ARG . 30510 2 11 54 GLN . 30510 2 12 55 ARG . 30510 2 13 56 ARG . 30510 2 14 57 ARG . 30510 2 15 58 ALA . 30510 2 16 59 HIS . 30510 2 17 60 GLN . 30510 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 30510 2 . ILE 2 2 30510 2 . SER 3 3 30510 2 . TYR 4 4 30510 2 . GLY 5 5 30510 2 . ARG 6 6 30510 2 . LYS 7 7 30510 2 . LYS 8 8 30510 2 . ARG 9 9 30510 2 . ARG 10 10 30510 2 . GLN 11 11 30510 2 . ARG 12 12 30510 2 . ARG 13 13 30510 2 . ARG 14 14 30510 2 . ALA 15 15 30510 2 . HIS 16 16 30510 2 . GLN 17 17 30510 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 30510 _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 . 11676 organism . 'Human immunodeficiency virus 1' HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . 30510 1 2 2 $entity_2 . 11706 organism . 'Human immunodeficiency virus type 1 group M subtype B' HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . 30510 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 30510 _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' . . . . . . . . . . . . . . . . 30510 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30510 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30510 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM TAR RNA with deuterated NTPs in a combo of either AC, GU, or GA, 0.5 mM Tat RNA Binding Domain, 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 'TAR RNA' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM 0.1 . . . 30510 1 2 'Tat RNA Binding Domain' 'natural abundance' . . 2 $entity_2 . . 0.5 . . mM 0.1 . . . 30510 1 3 NaCl 'natural abundance' . . . . . . 10 . . mM . . . . 30510 1 4 NaCl 'natural abundance' . . . . . . 70 . . mM . . . . 30510 1 5 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 30510 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30510 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-13C; U-15N] TAR RNA, 0.5 mM Tat RNA Binding Domain, 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 'TAR RNA' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM 0.1 . . . 30510 2 2 'Tat RNA Binding Domain' 'natural abundance' . . 2 $entity_2 . . 0.5 . . mM 0.1 . . . 30510 2 3 NaCl 'natural abundance' . . . . . . 10 . . mM . . . . 30510 2 4 NaCl 'natural abundance' . . . . . . 70 . . mM . . . . 30510 2 5 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 30510 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30510 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM TAR RNA deuterated NTPs in a combo of either AC, GU, or GA, 0.5 mM Tat RNA Binding Domain, 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 'TAR RNA' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM 0.1 . . . 30510 3 2 'Tat RNA Binding Domain' 'natural abundance' . . 2 $entity_2 . . 0.5 . . mM 0.1 . . . 30510 3 3 NaCl 'natural abundance' . . . . . . 10 . . mM . . . . 30510 3 4 NaCl 'natural abundance' . . . . . . 70 . . mM . . . . 30510 3 5 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 30510 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30510 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM TAR RNA, 0.5 mM [U-13C; U-15N] Tat RNA Binding Domain selectively labeled in each of the peptides: 1) R49, K50, R57, A58 2) K51, R52, Q54,R55 3) R53, Q54, R56, 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 'TAR RNA' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM 0.1 . . . 30510 4 2 'Tat RNA Binding Domain' '[U-13C; U-15N]' . . 2 $entity_2 . . 0.5 . . mM 0.1 . . . 30510 4 3 NaCl 'natural abundance' . . . . . . 10 . . mM . . . . 30510 4 4 NaCl 'natural abundance' . . . . . . 70 . . mM . . . . 30510 4 5 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 30510 4 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 30510 _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' 80 . mM 30510 1 pH 5.4 . pH 30510 1 pressure 100000 . Pa 30510 1 temperature 298 . K 30510 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30510 _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' . . 30510 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30510 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30510 _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' . . 30510 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30510 2 'peak picking' 30510 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30510 _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' . . 30510 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30510 3 processing 30510 3 'structure calculation' 30510 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30510 _Software.ID 4 _Software.Type . _Software.Name AMBER _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman' . . 30510 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30510 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 30510 _NMR_spectrometer.ID 1 _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 30510 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DMX . 700 . . . 30510 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 30510 _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 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30510 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30510 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30510 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30510 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30510 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 30510 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . Hz 25144953 internal indirect 0.25144953 . . . . . 30510 1 H 1 water protons . . . . ppm 4.706 na direct 1 . . . . . 30510 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . Hz 10132911.8 external indirect 0.101329118 . . . . . 30510 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 30510 _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 $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' . . . 30510 1 2 '2D 1H-1H NOESY' . . . 30510 1 3 '2D 1H-15N HSQC' . . . 30510 1 4 '2D 1H-13C HSQC' . . . 30510 1 5 '2D 1H-13C HSQC' . . . 30510 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.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 12.398 . . 1 . . . . A 16 G H1 . 30510 1 2 . 1 1 1 1 G H1' H 1 5.6976 . . 1 . . . . A 16 G H1' . 30510 1 3 . 1 1 1 1 G H2' H 1 4.7968 . . 1 . . . . A 16 G H2' . 30510 1 4 . 1 1 1 1 G H3' H 1 4.424 . . 1 . . . . A 16 G H3' . 30510 1 5 . 1 1 1 1 G H4' H 1 4.1215 . . 1 . . . . A 16 G H4' . 30510 1 6 . 1 1 1 1 G H8 H 1 8.1411 . . 1 . . . . A 16 G H8 . 30510 1 7 . 1 1 1 1 G C1' C 13 92.0767 . . 1 . . . . A 16 G C1' . 30510 1 8 . 1 1 1 1 G C2' C 13 74.056 . . 1 . . . . A 16 G C2' . 30510 1 9 . 1 1 1 1 G C3' C 13 74.1721 . . 1 . . . . A 16 G C3' . 30510 1 10 . 1 1 1 1 G C4' C 13 83.9919 . . 1 . . . . A 16 G C4' . 30510 1 11 . 1 1 1 1 G C8 C 13 138.4648 . . 1 . . . . A 16 G C8 . 30510 1 12 . 1 1 1 1 G N1 N 15 150.502 . . 1 . . . . A 16 G N1 . 30510 1 13 . 1 1 2 2 G H1 H 1 12.6765 . . 1 . . . . A 17 G H1 . 30510 1 14 . 1 1 2 2 G H1' H 1 5.8211 . . 1 . . . . A 17 G H1' . 30510 1 15 . 1 1 2 2 G H2' H 1 4.5553 . . 1 . . . . A 17 G H2' . 30510 1 16 . 1 1 2 2 G H3' H 1 4.4118 . . 1 . . . . A 17 G H3' . 30510 1 17 . 1 1 2 2 G H4' H 1 4.0964 . . 1 . . . . A 17 G H4' . 30510 1 18 . 1 1 2 2 G H8 H 1 7.4318 . . 1 . . . . A 17 G H8 . 30510 1 19 . 1 1 2 2 G C1' C 13 96.603 . . 1 . . . . A 17 G C1' . 30510 1 20 . 1 1 2 2 G C3' C 13 74.2222 . . 1 . . . . A 17 G C3' . 30510 1 21 . 1 1 2 2 G C4' C 13 84.0616 . . 1 . . . . A 17 G C4' . 30510 1 22 . 1 1 2 2 G C8 C 13 134.2089 . . 1 . . . . A 17 G C8 . 30510 1 23 . 1 1 2 2 G N1 N 15 149.9132 . . 1 . . . . A 17 G N1 . 30510 1 24 . 1 1 3 3 G H1 H 1 12.9775 . . 1 . . . . A 18 G H1 . 30510 1 25 . 1 1 3 3 G H1' H 1 5.6623 . . 1 . . . . A 18 G H1' . 30510 1 26 . 1 1 3 3 G H2' H 1 4.3597 . . 1 . . . . A 18 G H2' . 30510 1 27 . 1 1 3 3 G H3' H 1 4.3565 . . 1 . . . . A 18 G H3' . 30510 1 28 . 1 1 3 3 G H8 H 1 7.1872 . . 1 . . . . A 18 G H8 . 30510 1 29 . 1 1 3 3 G C1' C 13 94.1726 . . 1 . . . . A 18 G C1' . 30510 1 30 . 1 1 3 3 G C2' C 13 74.1758 . . 1 . . . . A 18 G C2' . 30510 1 31 . 1 1 3 3 G C3' C 13 74.1758 . . 1 . . . . A 18 G C3' . 30510 1 32 . 1 1 3 3 G C8 C 13 134.9366 . . 1 . . . . A 18 G C8 . 30510 1 33 . 1 1 3 3 G N1 N 15 151.791 . . 1 . . . . A 18 G N1 . 30510 1 34 . 1 1 4 4 C H1' H 1 5.3834 . . 1 . . . . A 19 C H1' . 30510 1 35 . 1 1 4 4 C H2' H 1 4.3557 . . 1 . . . . A 19 C H2' . 30510 1 36 . 1 1 4 4 C H3' H 1 4.4958 . . 1 . . . . A 19 C H3' . 30510 1 37 . 1 1 4 4 C H4' H 1 4.606 . . 1 . . . . A 19 C H4' . 30510 1 38 . 1 1 4 4 C H5 H 1 5.0787 . . 1 . . . . A 19 C H5 . 30510 1 39 . 1 1 4 4 C H5' H 1 4.0446 . . 2 . . . . A 19 C H5' . 30510 1 40 . 1 1 4 4 C H6 H 1 7.4174 . . 1 . . . . A 19 C H6 . 30510 1 41 . 1 1 4 4 C H41 H 1 8.285 . . 2 . . . . A 19 C H41 . 30510 1 42 . 1 1 4 4 C H42 H 1 6.6854 . . 2 . . . . A 19 C H42 . 30510 1 43 . 1 1 4 4 C N4 N 15 95.8836 . . 1 . . . . A 19 C N4 . 30510 1 44 . 1 1 5 5 A H1' H 1 5.8545 . . 1 . . . . A 20 A H1' . 30510 1 45 . 1 1 5 5 A H2 H 1 6.8195 . . 1 . . . . A 20 A H2 . 30510 1 46 . 1 1 5 5 A H2' H 1 4.6097 . . 1 . . . . A 20 A H2' . 30510 1 47 . 1 1 5 5 A H3' H 1 4.3903 . . 1 . . . . A 20 A H3' . 30510 1 48 . 1 1 5 5 A H4' H 1 4.0115 . . 1 . . . . A 20 A H4' . 30510 1 49 . 1 1 5 5 A H8 H 1 7.8108 . . 1 . . . . A 20 A H8 . 30510 1 50 . 1 1 6 6 G H1 H 1 12.3693 . . 1 . . . . A 21 G H1 . 30510 1 51 . 1 1 6 6 G H1' H 1 5.411 . . 1 . . . . A 21 G H1' . 30510 1 52 . 1 1 6 6 G H2' H 1 4.3269 . . 1 . . . . A 21 G H2' . 30510 1 53 . 1 1 6 6 G H3' H 1 4.3207 . . 1 . . . . A 21 G H3' . 30510 1 54 . 1 1 6 6 G H4' H 1 4.2547 . . 1 . . . . A 21 G H4' . 30510 1 55 . 1 1 6 6 G H8 H 1 6.878 . . 1 . . . . A 21 G H8 . 30510 1 56 . 1 1 6 6 G C1' C 13 93.956 . . 1 . . . . A 21 G C1' . 30510 1 57 . 1 1 6 6 G C2' C 13 74.0982 . . 1 . . . . A 21 G C2' . 30510 1 58 . 1 1 6 6 G C3' C 13 74.0982 . . 1 . . . . A 21 G C3' . 30510 1 59 . 1 1 6 6 G C4' C 13 81.968 . . 1 . . . . A 21 G C4' . 30510 1 60 . 1 1 6 6 G C8 C 13 134.4735 . . 1 . . . . A 21 G C8 . 30510 1 61 . 1 1 6 6 G N1 N 15 148.3344 . . 1 . . . . A 21 G N1 . 30510 1 62 . 1 1 7 7 A H1' H 1 5.8033 . . 1 . . . . A 22 A H1' . 30510 1 63 . 1 1 7 7 A H2 H 1 6.9519 . . 1 . . . . A 22 A H2 . 30510 1 64 . 1 1 7 7 A H2' H 1 4.1999 . . 1 . . . . A 22 A H2' . 30510 1 65 . 1 1 7 7 A H3' H 1 4.4037 . . 1 . . . . A 22 A H3' . 30510 1 66 . 1 1 7 7 A H5' H 1 3.9515 . . 2 . . . . A 22 A H5' . 30510 1 67 . 1 1 7 7 A H8 H 1 7.5874 . . 1 . . . . A 22 A H8 . 30510 1 68 . 1 1 8 8 U H1' H 1 5.7178 . . 1 . . . . A 23 U H1' . 30510 1 69 . 1 1 8 8 U H2' H 1 4.1634 . . 1 . . . . A 23 U H2' . 30510 1 70 . 1 1 8 8 U H3' H 1 4.1334 . . 1 . . . . A 23 U H3' . 30510 1 71 . 1 1 8 8 U H4' H 1 4.395 . . 1 . . . . A 23 U H4' . 30510 1 72 . 1 1 8 8 U H5 H 1 5.7364 . . 1 . . . . A 23 U H5 . 30510 1 73 . 1 1 8 8 U H6 H 1 7.5972 . . 1 . . . . A 23 U H6 . 30510 1 74 . 1 1 8 8 U C1' C 13 89.6279 . . 1 . . . . A 23 U C1' . 30510 1 75 . 1 1 8 8 U C2' C 13 69.0798 . . 1 . . . . A 23 U C2' . 30510 1 76 . 1 1 8 8 U C3' C 13 69.0798 . . 1 . . . . A 23 U C3' . 30510 1 77 . 1 1 8 8 U C4' C 13 81.824 . . 1 . . . . A 23 U C4' . 30510 1 78 . 1 1 8 8 U C5 C 13 104.2728 . . 1 . . . . A 23 U C5 . 30510 1 79 . 1 1 8 8 U C6 C 13 144.0879 . . 1 . . . . A 23 U C6 . 30510 1 80 . 1 1 9 9 U H1' H 1 5.8923 . . 1 . . . . A 25 U H1' . 30510 1 81 . 1 1 9 9 U H2' H 1 4.5169 . . 1 . . . . A 25 U H2' . 30510 1 82 . 1 1 9 9 U H3' H 1 4.362 . . 1 . . . . A 25 U H3' . 30510 1 83 . 1 1 9 9 U H4' H 1 4.511 . . 1 . . . . A 25 U H4' . 30510 1 84 . 1 1 9 9 U H5 H 1 5.8289 . . 1 . . . . A 25 U H5 . 30510 1 85 . 1 1 9 9 U H6 H 1 7.7559 . . 1 . . . . A 25 U H6 . 30510 1 86 . 1 1 9 9 U C1' C 13 92.0445 . . 1 . . . . A 25 U C1' . 30510 1 87 . 1 1 9 9 U C2' C 13 74.4975 . . 1 . . . . A 25 U C2' . 30510 1 88 . 1 1 9 9 U C3' C 13 71.2132 . . 1 . . . . A 25 U C3' . 30510 1 89 . 1 1 9 9 U C4' C 13 84.0595 . . 1 . . . . A 25 U C4' . 30510 1 90 . 1 1 9 9 U C5 C 13 104.3184 . . 1 . . . . A 25 U C5 . 30510 1 91 . 1 1 9 9 U C6 C 13 144.5068 . . 1 . . . . A 25 U C6 . 30510 1 92 . 1 1 10 10 G H1 H 1 12.4431 . . 1 . . . . A 26 G H1 . 30510 1 93 . 1 1 10 10 G H1' H 1 5.8172 . . 1 . . . . A 26 G H1' . 30510 1 94 . 1 1 10 10 G H2' H 1 4.8843 . . 1 . . . . A 26 G H2' . 30510 1 95 . 1 1 10 10 G H3' H 1 4.6448 . . 1 . . . . A 26 G H3' . 30510 1 96 . 1 1 10 10 G H4' H 1 4.444 . . 1 . . . . A 26 G H4' . 30510 1 97 . 1 1 10 10 G H8 H 1 7.6699 . . 1 . . . . A 26 G H8 . 30510 1 98 . 1 1 10 10 G C1' C 13 94.1383 . . 1 . . . . A 26 G C1' . 30510 1 99 . 1 1 10 10 G C3' C 13 76.049 . . 1 . . . . A 26 G C3' . 30510 1 100 . 1 1 10 10 G C4' C 13 85.0605 . . 1 . . . . A 26 G C4' . 30510 1 101 . 1 1 10 10 G C8 C 13 137.9576 . . 1 . . . . A 26 G C8 . 30510 1 102 . 1 1 10 10 G N1 N 15 149.1646 . . 1 . . . . A 26 G N1 . 30510 1 103 . 1 1 11 11 A H1' H 1 5.9233 . . 1 . . . . A 27 A H1' . 30510 1 104 . 1 1 11 11 A H2 H 1 7.3189 . . 1 . . . . A 27 A H2 . 30510 1 105 . 1 1 11 11 A H2' H 1 4.6067 . . 1 . . . . A 27 A H2' . 30510 1 106 . 1 1 11 11 A H3' H 1 4.4793 . . 1 . . . . A 27 A H3' . 30510 1 107 . 1 1 11 11 A H4' H 1 4.0612 . . 1 . . . . A 27 A H4' . 30510 1 108 . 1 1 11 11 A H8 H 1 7.6583 . . 1 . . . . A 27 A H8 . 30510 1 109 . 1 1 12 12 G H1 H 1 13.5389 . . 1 . . . . A 28 G H1 . 30510 1 110 . 1 1 12 12 G H1' H 1 5.75 . . 1 . . . . A 28 G H1' . 30510 1 111 . 1 1 12 12 G H2' H 1 4.4491 . . 1 . . . . A 28 G H2' . 30510 1 112 . 1 1 12 12 G H3' H 1 4.408 . . 1 . . . . A 28 G H3' . 30510 1 113 . 1 1 12 12 G H4' H 1 4.057 . . 1 . . . . A 28 G H4' . 30510 1 114 . 1 1 12 12 G H8 H 1 7.4418 . . 1 . . . . A 28 G H8 . 30510 1 115 . 1 1 12 12 G C1' C 13 93.9708 . . 1 . . . . A 28 G C1' . 30510 1 116 . 1 1 12 12 G C2' C 13 76.564 . . 1 . . . . A 28 G C2' . 30510 1 117 . 1 1 12 12 G C3' C 13 76.4268 . . 1 . . . . A 28 G C3' . 30510 1 118 . 1 1 12 12 G C4' C 13 85.1803 . . 1 . . . . A 28 G C4' . 30510 1 119 . 1 1 12 12 G C8 C 13 138.134 . . 1 . . . . A 28 G C8 . 30510 1 120 . 1 1 12 12 G N1 N 15 150.5248 . . 1 . . . . A 28 G N1 . 30510 1 121 . 1 1 13 13 C H1' H 1 5.3914 . . 1 . . . . A 29 C H1' . 30510 1 122 . 1 1 13 13 C H2' H 1 4.2868 . . 1 . . . . A 29 C H2' . 30510 1 123 . 1 1 13 13 C H3' H 1 4.2226 . . 1 . . . . A 29 C H3' . 30510 1 124 . 1 1 13 13 C H4' H 1 4.4372 . . 1 . . . . A 29 C H4' . 30510 1 125 . 1 1 13 13 C H5 H 1 5.017 . . 1 . . . . A 29 C H5 . 30510 1 126 . 1 1 13 13 C H5' H 1 3.937 . . 2 . . . . A 29 C H5' . 30510 1 127 . 1 1 13 13 C H6 H 1 7.3833 . . 1 . . . . A 29 C H6 . 30510 1 128 . 1 1 13 13 C H41 H 1 8.2717 . . 2 . . . . A 29 C H41 . 30510 1 129 . 1 1 13 13 C H42 H 1 6.7863 . . 2 . . . . A 29 C H42 . 30510 1 130 . 1 1 13 13 C N4 N 15 94.7062 . . 1 . . . . A 29 C N4 . 30510 1 131 . 1 1 14 14 C H1' H 1 5.6518 . . 1 . . . . A 30 C H1' . 30510 1 132 . 1 1 14 14 C H2' H 1 4.233 . . 1 . . . . A 30 C H2' . 30510 1 133 . 1 1 14 14 C H3' H 1 4.353 . . 1 . . . . A 30 C H3' . 30510 1 134 . 1 1 14 14 C H4' H 1 3.9391 . . 1 . . . . A 30 C H4' . 30510 1 135 . 1 1 14 14 C H5 H 1 5.4946 . . 1 . . . . A 30 C H5 . 30510 1 136 . 1 1 14 14 C H6 H 1 7.6573 . . 1 . . . . A 30 C H6 . 30510 1 137 . 1 1 14 14 C H41 H 1 7.874 . . 2 . . . . A 30 C H41 . 30510 1 138 . 1 1 14 14 C H42 H 1 6.588 . . 2 . . . . A 30 C H42 . 30510 1 139 . 1 1 14 14 C N4 N 15 95.1798 . . 1 . . . . A 30 C N4 . 30510 1 140 . 1 1 15 15 U H1' H 1 5.5184 . . 1 . . . . A 31 U H1' . 30510 1 141 . 1 1 15 15 U H2' H 1 4.0883 . . 1 . . . . A 31 U H2' . 30510 1 142 . 1 1 15 15 U H3' H 1 4.2922 . . 1 . . . . A 31 U H3' . 30510 1 143 . 1 1 15 15 U H5 H 1 5.6248 . . 1 . . . . A 31 U H5 . 30510 1 144 . 1 1 15 15 U H5' H 1 3.8259 . . 2 . . . . A 31 U H5' . 30510 1 145 . 1 1 15 15 U H6 H 1 7.5459 . . 1 . . . . A 31 U H6 . 30510 1 146 . 1 1 15 15 U C1' C 13 90.8324 . . 1 . . . . A 31 U C1' . 30510 1 147 . 1 1 15 15 U C2' C 13 74.3393 . . 1 . . . . A 31 U C2' . 30510 1 148 . 1 1 15 15 U C3' C 13 73.9954 . . 1 . . . . A 31 U C3' . 30510 1 149 . 1 1 15 15 U C5 C 13 104.0704 . . 1 . . . . A 31 U C5 . 30510 1 150 . 1 1 15 15 U C6 C 13 142.4781 . . 1 . . . . A 31 U C6 . 30510 1 151 . 1 1 16 16 G H1' H 1 5.371 . . 1 . . . . A 32 G H1' . 30510 1 152 . 1 1 16 16 G H2' H 1 4.4321 . . 1 . . . . A 32 G H2' . 30510 1 153 . 1 1 16 16 G H3' H 1 4.4274 . . 1 . . . . A 32 G H3' . 30510 1 154 . 1 1 16 16 G H4' H 1 3.9514 . . 1 . . . . A 32 G H4' . 30510 1 155 . 1 1 16 16 G H8 H 1 7.6121 . . 1 . . . . A 32 G H8 . 30510 1 156 . 1 1 16 16 G C1' C 13 95.546 . . 1 . . . . A 32 G C1' . 30510 1 157 . 1 1 16 16 G C2' C 13 74.0785 . . 1 . . . . A 32 G C2' . 30510 1 158 . 1 1 16 16 G C3' C 13 74.0785 . . 1 . . . . A 32 G C3' . 30510 1 159 . 1 1 16 16 G C4' C 13 85.3755 . . 1 . . . . A 32 G C4' . 30510 1 160 . 1 1 16 16 G C8 C 13 139.3689 . . 1 . . . . A 32 G C8 . 30510 1 161 . 1 1 17 17 G H1' H 1 5.458 . . 1 . . . . A 33 G H1' . 30510 1 162 . 1 1 17 17 G H2' H 1 4.538 . . 1 . . . . A 33 G H2' . 30510 1 163 . 1 1 17 17 G H3' H 1 4.5825 . . 1 . . . . A 33 G H3' . 30510 1 164 . 1 1 17 17 G H5' H 1 3.8242 . . 2 . . . . A 33 G H5' . 30510 1 165 . 1 1 17 17 G H8 H 1 7.5046 . . 1 . . . . A 33 G H8 . 30510 1 166 . 1 1 17 17 G C1' C 13 94.35 . . 1 . . . . A 33 G C1' . 30510 1 167 . 1 1 17 17 G C2' C 13 74.4715 . . 1 . . . . A 33 G C2' . 30510 1 168 . 1 1 17 17 G C3' C 13 74.3796 . . 1 . . . . A 33 G C3' . 30510 1 169 . 1 1 17 17 G C8 C 13 135.8628 . . 1 . . . . A 33 G C8 . 30510 1 170 . 1 1 18 18 G H1 H 1 12.5428 . . 1 . . . . A 34 G H1 . 30510 1 171 . 1 1 18 18 G H1' H 1 5.8141 . . 1 . . . . A 34 G H1' . 30510 1 172 . 1 1 18 18 G H2' H 1 4.8103 . . 1 . . . . A 34 G H2' . 30510 1 173 . 1 1 18 18 G H3' H 1 4.154 . . 1 . . . . A 34 G H3' . 30510 1 174 . 1 1 18 18 G H8 H 1 7.8386 . . 1 . . . . A 34 G H8 . 30510 1 175 . 1 1 18 18 G C1' C 13 90.4777 . . 1 . . . . A 34 G C1' . 30510 1 176 . 1 1 18 18 G C2' C 13 74.1721 . . 1 . . . . A 34 G C2' . 30510 1 177 . 1 1 18 18 G C3' C 13 74.3334 . . 1 . . . . A 34 G C3' . 30510 1 178 . 1 1 18 18 G C4' C 13 86.6881 . . 1 . . . . A 34 G C4' . 30510 1 179 . 1 1 18 18 G C8 C 13 139.5674 . . 1 . . . . A 34 G C8 . 30510 1 180 . 1 1 19 19 A H1' H 1 5.7493 . . 1 . . . . A 35 A H1' . 30510 1 181 . 1 1 19 19 A H2' H 1 4.4528 . . 1 . . . . A 35 A H2' . 30510 1 182 . 1 1 19 19 A H8 H 1 8.2687 . . 1 . . . . A 35 A H8 . 30510 1 183 . 1 1 20 20 G H1 H 1 13.0837 . . 1 . . . . A 36 G H1 . 30510 1 184 . 1 1 20 20 G H1' H 1 5.329 . . 1 . . . . A 36 G H1' . 30510 1 185 . 1 1 20 20 G H8 H 1 7.3591 . . 1 . . . . A 36 G H8 . 30510 1 186 . 1 1 20 20 G C1' C 13 90.852 . . 1 . . . . A 36 G C1' . 30510 1 187 . 1 1 20 20 G C8 C 13 134.253 . . 1 . . . . A 36 G C8 . 30510 1 188 . 1 1 20 20 G N1 N 15 151.8353 . . 1 . . . . A 36 G N1 . 30510 1 189 . 1 1 21 21 C H1' H 1 5.4438 . . 1 . . . . A 37 C H1' . 30510 1 190 . 1 1 21 21 C H2' H 1 4.323 . . 1 . . . . A 37 C H2' . 30510 1 191 . 1 1 21 21 C H4' H 1 4.4358 . . 1 . . . . A 37 C H4' . 30510 1 192 . 1 1 21 21 C H5 H 1 5.045 . . 1 . . . . A 37 C H5 . 30510 1 193 . 1 1 21 21 C H6 H 1 7.5539 . . 1 . . . . A 37 C H6 . 30510 1 194 . 1 1 21 21 C H41 H 1 8.6328 . . 2 . . . . A 37 C H41 . 30510 1 195 . 1 1 21 21 C H42 H 1 6.6976 . . 2 . . . . A 37 C H42 . 30510 1 196 . 1 1 21 21 C N4 N 15 97.4087 . . 1 . . . . A 37 C N4 . 30510 1 197 . 1 1 22 22 U H1' H 1 5.5724 . . 1 . . . . A 38 U H1' . 30510 1 198 . 1 1 22 22 U H2' H 1 4.4774 . . 1 . . . . A 38 U H2' . 30510 1 199 . 1 1 22 22 U H3 H 1 14.1192 . . 1 . . . . A 38 U H3 . 30510 1 200 . 1 1 22 22 U H4' H 1 4.4339 . . 1 . . . . A 38 U H4' . 30510 1 201 . 1 1 22 22 U H5 H 1 5.2548 . . 1 . . . . A 38 U H5 . 30510 1 202 . 1 1 22 22 U H6 H 1 7.6782 . . 1 . . . . A 38 U H6 . 30510 1 203 . 1 1 22 22 U C1' C 13 94.6534 . . 1 . . . . A 38 U C1' . 30510 1 204 . 1 1 22 22 U C2' C 13 71.2479 . . 1 . . . . A 38 U C2' . 30510 1 205 . 1 1 22 22 U C3' C 13 72.7837 . . 1 . . . . A 38 U C3' . 30510 1 206 . 1 1 22 22 U C4' C 13 82.1382 . . 1 . . . . A 38 U C4' . 30510 1 207 . 1 1 22 22 U C5 C 13 101.8357 . . 1 . . . . A 38 U C5 . 30510 1 208 . 1 1 22 22 U C6 C 13 141.574 . . 1 . . . . A 38 U C6 . 30510 1 209 . 1 1 22 22 U N3 N 15 159.1358 . . 1 . . . . A 38 U N3 . 30510 1 210 . 1 1 23 23 C H1' H 1 5.0967 . . 1 . . . . A 39 C H1' . 30510 1 211 . 1 1 23 23 C H2' H 1 4.3613 . . 1 . . . . A 39 C H2' . 30510 1 212 . 1 1 23 23 C H3' H 1 4.4255 . . 1 . . . . A 39 C H3' . 30510 1 213 . 1 1 23 23 C H4' H 1 3.8418 . . 1 . . . . A 39 C H4' . 30510 1 214 . 1 1 23 23 C H5 H 1 5.4554 . . 1 . . . . A 39 C H5 . 30510 1 215 . 1 1 23 23 C H5' H 1 3.9826 . . 2 . . . . A 39 C H5' . 30510 1 216 . 1 1 23 23 C H6 H 1 7.3412 . . 1 . . . . A 39 C H6 . 30510 1 217 . 1 1 23 23 C H41 H 1 8.2589 . . 2 . . . . A 39 C H41 . 30510 1 218 . 1 1 23 23 C H42 H 1 6.9601 . . 2 . . . . A 39 C H42 . 30510 1 219 . 1 1 23 23 C N4 N 15 92.5468 . . 1 . . . . A 39 C N4 . 30510 1 220 . 1 1 24 24 U H1' H 1 5.3654 . . 1 . . . . A 40 U H1' . 30510 1 221 . 1 1 24 24 U H2' H 1 4.3929 . . 1 . . . . A 40 U H2' . 30510 1 222 . 1 1 24 24 U H3 H 1 13.9343 . . 1 . . . . A 40 U H3 . 30510 1 223 . 1 1 24 24 U H3' H 1 4.3431 . . 1 . . . . A 40 U H3' . 30510 1 224 . 1 1 24 24 U H4' H 1 4.2847 . . 1 . . . . A 40 U H4' . 30510 1 225 . 1 1 24 24 U H5 H 1 5.3272 . . 1 . . . . A 40 U H5 . 30510 1 226 . 1 1 24 24 U H6 H 1 7.8832 . . 1 . . . . A 40 U H6 . 30510 1 227 . 1 1 24 24 U C1' C 13 90.9199 . . 1 . . . . A 40 U C1' . 30510 1 228 . 1 1 24 24 U C2' C 13 71.1177 . . 1 . . . . A 40 U C2' . 30510 1 229 . 1 1 24 24 U C3' C 13 71.1177 . . 1 . . . . A 40 U C3' . 30510 1 230 . 1 1 24 24 U C4' C 13 81.7911 . . 1 . . . . A 40 U C4' . 30510 1 231 . 1 1 24 24 U C5 C 13 101.4222 . . 1 . . . . A 40 U C5 . 30510 1 232 . 1 1 24 24 U C6 C 13 142.0371 . . 1 . . . . A 40 U C6 . 30510 1 233 . 1 1 24 24 U N3 N 15 159.1894 . . 1 . . . . A 40 U N3 . 30510 1 234 . 1 1 25 25 C H1' H 1 5.3171 . . 1 . . . . A 41 C H1' . 30510 1 235 . 1 1 25 25 C H2' H 1 4.4234 . . 1 . . . . A 41 C H2' . 30510 1 236 . 1 1 25 25 C H3' H 1 4.3013 . . 1 . . . . A 41 C H3' . 30510 1 237 . 1 1 25 25 C H4' H 1 4.0736 . . 1 . . . . A 41 C H4' . 30510 1 238 . 1 1 25 25 C H5 H 1 5.5254 . . 1 . . . . A 41 C H5 . 30510 1 239 . 1 1 25 25 C H5' H 1 3.9205 . . 2 . . . . A 41 C H5' . 30510 1 240 . 1 1 25 25 C H6 H 1 7.7265 . . 1 . . . . A 41 C H6 . 30510 1 241 . 1 1 25 25 C H41 H 1 8.1668 . . 2 . . . . A 41 C H41 . 30510 1 242 . 1 1 25 25 C H42 H 1 6.861 . . 2 . . . . A 41 C H42 . 30510 1 243 . 1 1 25 25 C N4 N 15 95.5237 . . 1 . . . . A 41 C N4 . 30510 1 244 . 1 1 26 26 U H1' H 1 5.304 . . 1 . . . . A 42 U H1' . 30510 1 245 . 1 1 26 26 U H2' H 1 4.4028 . . 1 . . . . A 42 U H2' . 30510 1 246 . 1 1 26 26 U H3 H 1 13.2188 . . 1 . . . . A 42 U H3 . 30510 1 247 . 1 1 26 26 U H3' H 1 4.2561 . . 1 . . . . A 42 U H3' . 30510 1 248 . 1 1 26 26 U H4' H 1 4.3568 . . 1 . . . . A 42 U H4' . 30510 1 249 . 1 1 26 26 U H5 H 1 5.2196 . . 1 . . . . A 42 U H5 . 30510 1 250 . 1 1 26 26 U H6 H 1 7.7063 . . 1 . . . . A 42 U H6 . 30510 1 251 . 1 1 26 26 U C1' C 13 94.8372 . . 1 . . . . A 42 U C1' . 30510 1 252 . 1 1 26 26 U C2' C 13 71.2913 . . 1 . . . . A 42 U C2' . 30510 1 253 . 1 1 26 26 U C3' C 13 71.2913 . . 1 . . . . A 42 U C3' . 30510 1 254 . 1 1 26 26 U C4' C 13 81.7477 . . 1 . . . . A 42 U C4' . 30510 1 255 . 1 1 26 26 U C5 C 13 101.9941 . . 1 . . . . A 42 U C5 . 30510 1 256 . 1 1 26 26 U C6 C 13 141.574 . . 1 . . . . A 42 U C6 . 30510 1 257 . 1 1 26 26 U N3 N 15 158.9204 . . 1 . . . . A 42 U N3 . 30510 1 258 . 1 1 27 27 G H1 H 1 12.3595 . . 1 . . . . A 43 G H1 . 30510 1 259 . 1 1 27 27 G H1' H 1 5.6743 . . 1 . . . . A 43 G H1' . 30510 1 260 . 1 1 27 27 G H2' H 1 4.4844 . . 1 . . . . A 43 G H2' . 30510 1 261 . 1 1 27 27 G H3' H 1 4.3986 . . 1 . . . . A 43 G H3' . 30510 1 262 . 1 1 27 27 G H4' H 1 4.1182 . . 1 . . . . A 43 G H4' . 30510 1 263 . 1 1 27 27 G H8 H 1 7.703 . . 1 . . . . A 43 G H8 . 30510 1 264 . 1 1 27 27 G C1' C 13 94.194 . . 1 . . . . A 43 G C1' . 30510 1 265 . 1 1 27 27 G C2' C 13 74.0344 . . 1 . . . . A 43 G C2' . 30510 1 266 . 1 1 27 27 G C4' C 13 84.0596 . . 1 . . . . A 43 G C4' . 30510 1 267 . 1 1 27 27 G C8 C 13 135.554 . . 1 . . . . A 43 G C8 . 30510 1 268 . 1 1 27 27 G N1 N 15 150.0175 . . 1 . . . . A 43 G N1 . 30510 1 269 . 1 1 28 28 C H1' H 1 5.3441 . . 1 . . . . A 44 C H1' . 30510 1 270 . 1 1 28 28 C H2' H 1 4.2164 . . 1 . . . . A 44 C H2' . 30510 1 271 . 1 1 28 28 C H3' H 1 4.2992 . . 1 . . . . A 44 C H3' . 30510 1 272 . 1 1 28 28 C H4' H 1 4.4338 . . 1 . . . . A 44 C H4' . 30510 1 273 . 1 1 28 28 C H5 H 1 5.0501 . . 1 . . . . A 44 C H5 . 30510 1 274 . 1 1 28 28 C H5' H 1 3.9308 . . 2 . . . . A 44 C H5' . 30510 1 275 . 1 1 28 28 C H6 H 1 7.575 . . 1 . . . . A 44 C H6 . 30510 1 276 . 1 1 28 28 C H41 H 1 8.3824 . . 2 . . . . A 44 C H41 . 30510 1 277 . 1 1 28 28 C H42 H 1 6.7011 . . 2 . . . . A 44 C H42 . 30510 1 278 . 1 1 28 28 C N4 N 15 97.7381 . . 1 . . . . A 44 C N4 . 30510 1 279 . 1 1 29 29 C H1' H 1 5.3824 . . 1 . . . . A 45 C H1' . 30510 1 280 . 1 1 29 29 C H2' H 1 4.3382 . . 1 . . . . A 45 C H2' . 30510 1 281 . 1 1 29 29 C H3' H 1 4.2257 . . 1 . . . . A 45 C H3' . 30510 1 282 . 1 1 29 29 C H4' H 1 4.4382 . . 1 . . . . A 45 C H4' . 30510 1 283 . 1 1 29 29 C H5 H 1 5.3287 . . 1 . . . . A 45 C H5 . 30510 1 284 . 1 1 29 29 C H5' H 1 3.9216 . . 2 . . . . A 45 C H5' . 30510 1 285 . 1 1 29 29 C H6 H 1 7.6878 . . 1 . . . . A 45 C H6 . 30510 1 286 . 1 1 29 29 C H41 H 1 8.3772 . . 2 . . . . A 45 C H41 . 30510 1 287 . 1 1 29 29 C H42 H 1 6.7376 . . 2 . . . . A 45 C H42 . 30510 1 288 . 1 1 29 29 C N4 N 15 96.3595 . . 1 . . . . A 45 C N4 . 30510 1 289 . 1 1 30 30 C H1' H 1 5.604 . . 1 . . . . A 46 C H1' . 30510 1 290 . 1 1 30 30 C H2' H 1 3.8728 . . 1 . . . . A 46 C H2' . 30510 1 291 . 1 1 30 30 C H3' H 1 3.8853 . . 1 . . . . A 46 C H3' . 30510 1 292 . 1 1 30 30 C H4' H 1 4.0508 . . 1 . . . . A 46 C H4' . 30510 1 293 . 1 1 30 30 C H5 H 1 5.3824 . . 1 . . . . A 46 C H5 . 30510 1 294 . 1 1 30 30 C H5' H 1 4.606 . . 2 . . . . A 46 C H5' . 30510 1 295 . 1 1 30 30 C H6 H 1 7.572 . . 1 . . . . A 46 C H6 . 30510 1 296 . 1 1 30 30 C H41 H 1 8.1077 . . 2 . . . . A 46 C H41 . 30510 1 297 . 1 1 30 30 C H42 H 1 6.8628 . . 2 . . . . A 46 C H42 . 30510 1 298 . 1 1 30 30 C N4 N 15 93.8827 . . 1 . . . . A 46 C N4 . 30510 1 299 . 2 2 1 1 GLY H H 1 8.3285 . . 1 . . . . B 44 GLY H1 . 30510 1 300 . 2 2 1 1 GLY HA2 H 1 3.7326 . . 1 . . . . B 44 GLY HA2 . 30510 1 301 . 2 2 2 2 ILE H H 1 8.4007 . . 1 . . . . B 45 ILE H . 30510 1 302 . 2 2 2 2 ILE HA H 1 4.05 . . 1 . . . . B 45 ILE HA . 30510 1 303 . 2 2 2 2 ILE HB H 1 1.618 . . 1 . . . . B 45 ILE HB . 30510 1 304 . 2 2 2 2 ILE HG12 H 1 1.2548 . . 2 . . . . B 45 ILE HG12 . 30510 1 305 . 2 2 2 2 ILE HG13 H 1 1.4926 . . 2 . . . . B 45 ILE HG13 . 30510 1 306 . 2 2 2 2 ILE HG21 H 1 0.9896 . . 1 . . . . B 45 ILE HG21 . 30510 1 307 . 2 2 2 2 ILE HG22 H 1 0.9896 . . 1 . . . . B 45 ILE HG22 . 30510 1 308 . 2 2 2 2 ILE HG23 H 1 0.9896 . . 1 . . . . B 45 ILE HG23 . 30510 1 309 . 2 2 2 2 ILE HD11 H 1 0.6286 . . 1 . . . . B 45 ILE HD11 . 30510 1 310 . 2 2 2 2 ILE HD12 H 1 0.6286 . . 1 . . . . B 45 ILE HD12 . 30510 1 311 . 2 2 2 2 ILE HD13 H 1 0.6286 . . 1 . . . . B 45 ILE HD13 . 30510 1 312 . 2 2 3 3 SER H H 1 8.2652 . . 1 . . . . B 46 SER H . 30510 1 313 . 2 2 3 3 SER HA H 1 4.3582 . . 1 . . . . B 46 SER HA . 30510 1 314 . 2 2 3 3 SER HB2 H 1 3.6898 . . 2 . . . . B 46 SER HB2 . 30510 1 315 . 2 2 3 3 SER HB3 H 1 3.6957 . . 2 . . . . B 46 SER HB3 . 30510 1 316 . 2 2 4 4 TYR H H 1 8.2595 . . 1 . . . . B 47 TYR H . 30510 1 317 . 2 2 4 4 TYR HA H 1 4.3705 . . 1 . . . . B 47 TYR HA . 30510 1 318 . 2 2 4 4 TYR HB2 H 1 2.8818 . . 2 . . . . B 47 TYR HB2 . 30510 1 319 . 2 2 4 4 TYR HB3 H 1 2.8958 . . 2 . . . . B 47 TYR HB3 . 30510 1 320 . 2 2 4 4 TYR HD1 H 1 6.9889 . . 3 . . . . B 47 TYR HD1 . 30510 1 321 . 2 2 4 4 TYR HD2 H 1 6.9841 . . 3 . . . . B 47 TYR HD2 . 30510 1 322 . 2 2 4 4 TYR HE1 H 1 6.6761 . . 3 . . . . B 47 TYR HE1 . 30510 1 323 . 2 2 4 4 TYR HE2 H 1 6.6825 . . 3 . . . . B 47 TYR HE2 . 30510 1 324 . 2 2 5 5 GLY H H 1 8.3285 . . 1 . . . . B 48 GLY H . 30510 1 325 . 2 2 5 5 GLY HA2 H 1 3.8066 . . 1 . . . . B 48 GLY HA2 . 30510 1 326 . 2 2 6 6 ARG H H 1 8.0344 . . 1 . . . . B 49 ARG H . 30510 1 327 . 2 2 6 6 ARG HA H 1 4.1075 . . 1 . . . . B 49 ARG HA . 30510 1 328 . 2 2 6 6 ARG HB2 H 1 1.6563 . . 2 . . . . B 49 ARG HB2 . 30510 1 329 . 2 2 6 6 ARG HB3 H 1 1.6601 . . 2 . . . . B 49 ARG HB3 . 30510 1 330 . 2 2 6 6 ARG HG2 H 1 1.4463 . . 2 . . . . B 49 ARG HG2 . 30510 1 331 . 2 2 6 6 ARG HG3 H 1 1.4414 . . 2 . . . . B 49 ARG HG3 . 30510 1 332 . 2 2 6 6 ARG HD2 H 1 3.0037 . . 2 . . . . B 49 ARG HD2 . 30510 1 333 . 2 2 6 6 ARG HD3 H 1 3.0003 . . 2 . . . . B 49 ARG HD3 . 30510 1 334 . 2 2 6 6 ARG CA C 13 55.5994 . . 1 . . . . B 49 ARG CA . 30510 1 335 . 2 2 6 6 ARG CB C 13 32.7882 . . 1 . . . . B 49 ARG CB . 30510 1 336 . 2 2 6 6 ARG CG C 13 27.0524 . . 1 . . . . B 49 ARG CG . 30510 1 337 . 2 2 6 6 ARG CD C 13 43.2233 . . 1 . . . . B 49 ARG CD . 30510 1 338 . 2 2 7 7 LYS H H 1 8.2593 . . 1 . . . . B 50 LYS H . 30510 1 339 . 2 2 7 7 LYS HB2 H 1 1.6056 . . 2 . . . . B 50 LYS HB2 . 30510 1 340 . 2 2 7 7 LYS HB3 H 1 1.6015 . . 2 . . . . B 50 LYS HB3 . 30510 1 341 . 2 2 7 7 LYS HG2 H 1 1.3304 . . 2 . . . . B 50 LYS HG2 . 30510 1 342 . 2 2 7 7 LYS HG3 H 1 1.258 . . 2 . . . . B 50 LYS HG3 . 30510 1 343 . 2 2 7 7 LYS HD2 H 1 1.5171 . . 2 . . . . B 50 LYS HD2 . 30510 1 344 . 2 2 7 7 LYS HD3 H 1 1.5404 . . 2 . . . . B 50 LYS HD3 . 30510 1 345 . 2 2 7 7 LYS HE2 H 1 2.8477 . . 2 . . . . B 50 LYS HE2 . 30510 1 346 . 2 2 7 7 LYS HE3 H 1 2.8466 . . 2 . . . . B 50 LYS HE3 . 30510 1 347 . 2 2 7 7 LYS CB C 13 30.8334 . . 1 . . . . B 50 LYS CB . 30510 1 348 . 2 2 7 7 LYS CG C 13 24.8227 . . 1 . . . . B 50 LYS CG . 30510 1 349 . 2 2 7 7 LYS CD C 13 29.0923 . . 1 . . . . B 50 LYS CD . 30510 1 350 . 2 2 7 7 LYS CE C 13 41.7613 . . 1 . . . . B 50 LYS CE . 30510 1 351 . 2 2 8 8 LYS H H 1 8.281 . . 1 . . . . B 51 LYS H . 30510 1 352 . 2 2 8 8 LYS HA H 1 4.0878 . . 1 . . . . B 51 LYS HA . 30510 1 353 . 2 2 8 8 LYS HG2 H 1 1.2606 . . 2 . . . . B 51 LYS HG2 . 30510 1 354 . 2 2 8 8 LYS HG3 H 1 1.2368 . . 2 . . . . B 51 LYS HG3 . 30510 1 355 . 2 2 8 8 LYS HD2 H 1 1.5191 . . 2 . . . . B 51 LYS HD2 . 30510 1 356 . 2 2 8 8 LYS HD3 H 1 1.5013 . . 2 . . . . B 51 LYS HD3 . 30510 1 357 . 2 2 8 8 LYS HE2 H 1 2.8212 . . 2 . . . . B 51 LYS HE2 . 30510 1 358 . 2 2 8 8 LYS HE3 H 1 2.8087 . . 2 . . . . B 51 LYS HE3 . 30510 1 359 . 2 2 8 8 LYS CA C 13 55.9698 . . 1 . . . . B 51 LYS CA . 30510 1 360 . 2 2 8 8 LYS CB C 13 30.8115 . . 1 . . . . B 51 LYS CB . 30510 1 361 . 2 2 8 8 LYS CG C 13 24.6864 . . 1 . . . . B 51 LYS CG . 30510 1 362 . 2 2 8 8 LYS CD C 13 28.9514 . . 1 . . . . B 51 LYS CD . 30510 1 363 . 2 2 8 8 LYS CE C 13 41.7718 . . 1 . . . . B 51 LYS CE . 30510 1 364 . 2 2 9 9 ARG H H 1 8.2657 . . 1 . . . . B 52 ARG H . 30510 1 365 . 2 2 9 9 ARG HA H 1 4.0696 . . 1 . . . . B 52 ARG HA . 30510 1 366 . 2 2 9 9 ARG HB2 H 1 1.6041 . . 2 . . . . B 52 ARG HB2 . 30510 1 367 . 2 2 9 9 ARG HB3 H 1 1.5842 . . 2 . . . . B 52 ARG HB3 . 30510 1 368 . 2 2 9 9 ARG HG2 H 1 1.4334 . . 2 . . . . B 52 ARG HG2 . 30510 1 369 . 2 2 9 9 ARG HG3 H 1 1.4476 . . 2 . . . . B 52 ARG HG3 . 30510 1 370 . 2 2 9 9 ARG HD2 H 1 3.0062 . . 2 . . . . B 52 ARG HD2 . 30510 1 371 . 2 2 9 9 ARG HD3 H 1 2.9838 . . 2 . . . . B 52 ARG HD3 . 30510 1 372 . 2 2 9 9 ARG CA C 13 55.9986 . . 1 . . . . B 52 ARG CA . 30510 1 373 . 2 2 9 9 ARG CB C 13 32.7002 . . 1 . . . . B 52 ARG CB . 30510 1 374 . 2 2 9 9 ARG CG C 13 27.1539 . . 1 . . . . B 52 ARG CG . 30510 1 375 . 2 2 9 9 ARG CD C 13 43.202 . . 1 . . . . B 52 ARG CD . 30510 1 376 . 2 2 10 10 ARG H H 1 8.2713 . . 1 . . . . B 53 ARG H . 30510 1 377 . 2 2 10 10 ARG HA H 1 4.0848 . . 1 . . . . B 53 ARG HA . 30510 1 378 . 2 2 10 10 ARG HB2 H 1 1.638 . . 2 . . . . B 53 ARG HB2 . 30510 1 379 . 2 2 10 10 ARG HB3 H 1 1.628 . . 2 . . . . B 53 ARG HB3 . 30510 1 380 . 2 2 10 10 ARG HG2 H 1 1.4374 . . 2 . . . . B 53 ARG HG2 . 30510 1 381 . 2 2 10 10 ARG HG3 H 1 1.4204 . . 2 . . . . B 53 ARG HG3 . 30510 1 382 . 2 2 10 10 ARG HD2 H 1 3.0472 . . 2 . . . . B 53 ARG HD2 . 30510 1 383 . 2 2 10 10 ARG HD3 H 1 3.0395 . . 2 . . . . B 53 ARG HD3 . 30510 1 384 . 2 2 10 10 ARG CA C 13 55.9571 . . 1 . . . . B 53 ARG CA . 30510 1 385 . 2 2 10 10 ARG CB C 13 32.7002 . . 1 . . . . B 53 ARG CB . 30510 1 386 . 2 2 10 10 ARG CG C 13 27.1539 . . 1 . . . . B 53 ARG CG . 30510 1 387 . 2 2 10 10 ARG CD C 13 43.202 . . 1 . . . . B 53 ARG CD . 30510 1 388 . 2 2 11 11 GLN H H 1 8.2851 . . 1 . . . . B 54 GLN H . 30510 1 389 . 2 2 11 11 GLN HA H 1 4.597 . . 1 . . . . B 54 GLN HA . 30510 1 390 . 2 2 11 11 GLN HB2 H 1 1.8927 . . 2 . . . . B 54 GLN HB2 . 30510 1 391 . 2 2 11 11 GLN HB3 H 1 1.8567 . . 2 . . . . B 54 GLN HB3 . 30510 1 392 . 2 2 11 11 GLN HG2 H 1 2.2377 . . 2 . . . . B 54 GLN HG2 . 30510 1 393 . 2 2 11 11 GLN HG3 H 1 2.2177 . . 2 . . . . B 54 GLN HG3 . 30510 1 394 . 2 2 11 11 GLN CA C 13 56.107 . . 1 . . . . B 54 GLN CA . 30510 1 395 . 2 2 11 11 GLN CB C 13 29.4525 . . 1 . . . . B 54 GLN CB . 30510 1 396 . 2 2 11 11 GLN CG C 13 33.7877 . . 1 . . . . B 54 GLN CG . 30510 1 397 . 2 2 12 12 ARG H H 1 8.2865 . . 1 . . . . B 55 ARG H . 30510 1 398 . 2 2 12 12 ARG HA H 1 4.1303 . . 1 . . . . B 55 ARG HA . 30510 1 399 . 2 2 12 12 ARG HB2 H 1 1.5916 . . 2 . . . . B 55 ARG HB2 . 30510 1 400 . 2 2 12 12 ARG HB3 H 1 1.5684 . . 2 . . . . B 55 ARG HB3 . 30510 1 401 . 2 2 12 12 ARG HG2 H 1 1.4114 . . 2 . . . . B 55 ARG HG2 . 30510 1 402 . 2 2 12 12 ARG HG3 H 1 1.3936 . . 2 . . . . B 55 ARG HG3 . 30510 1 403 . 2 2 12 12 ARG HD2 H 1 3.0408 . . 2 . . . . B 55 ARG HD2 . 30510 1 404 . 2 2 12 12 ARG HD3 H 1 3.0284 . . 2 . . . . B 55 ARG HD3 . 30510 1 405 . 2 2 12 12 ARG CA C 13 55.9731 . . 1 . . . . B 55 ARG CA . 30510 1 406 . 2 2 12 12 ARG CB C 13 30.7543 . . 1 . . . . B 55 ARG CB . 30510 1 407 . 2 2 12 12 ARG CG C 13 27.226 . . 1 . . . . B 55 ARG CG . 30510 1 408 . 2 2 12 12 ARG CD C 13 43.2027 . . 1 . . . . B 55 ARG CD . 30510 1 409 . 2 2 13 13 ARG H H 1 8.2879 . . 1 . . . . B 56 ARG H . 30510 1 410 . 2 2 13 13 ARG HA H 1 4.1179 . . 1 . . . . B 56 ARG HA . 30510 1 411 . 2 2 13 13 ARG HB2 H 1 1.6867 . . 2 . . . . B 56 ARG HB2 . 30510 1 412 . 2 2 13 13 ARG HB3 H 1 1.6725 . . 2 . . . . B 56 ARG HB3 . 30510 1 413 . 2 2 13 13 ARG HG2 H 1 1.5135 . . 2 . . . . B 56 ARG HG2 . 30510 1 414 . 2 2 13 13 ARG HG3 H 1 1.4808 . . 2 . . . . B 56 ARG HG3 . 30510 1 415 . 2 2 13 13 ARG HD2 H 1 2.9767 . . 2 . . . . B 56 ARG HD2 . 30510 1 416 . 2 2 13 13 ARG HD3 H 1 2.9659 . . 2 . . . . B 56 ARG HD3 . 30510 1 417 . 2 2 13 13 ARG CA C 13 56.3345 . . 1 . . . . B 56 ARG CA . 30510 1 418 . 2 2 13 13 ARG CB C 13 30.5969 . . 1 . . . . B 56 ARG CB . 30510 1 419 . 2 2 13 13 ARG CG C 13 27.1045 . . 1 . . . . B 56 ARG CG . 30510 1 420 . 2 2 13 13 ARG CD C 13 43.1571 . . 1 . . . . B 56 ARG CD . 30510 1 421 . 2 2 14 14 ARG H H 1 8.2796 . . 1 . . . . B 57 ARG H . 30510 1 422 . 2 2 14 14 ARG HA H 1 4.1411 . . 1 . . . . B 57 ARG HA . 30510 1 423 . 2 2 14 14 ARG HB2 H 1 1.678 . . 2 . . . . B 57 ARG HB2 . 30510 1 424 . 2 2 14 14 ARG HB3 H 1 1.6643 . . 2 . . . . B 57 ARG HB3 . 30510 1 425 . 2 2 14 14 ARG HG2 H 1 1.468 . . 2 . . . . B 57 ARG HG2 . 30510 1 426 . 2 2 14 14 ARG HG3 H 1 1.4973 . . 2 . . . . B 57 ARG HG3 . 30510 1 427 . 2 2 14 14 ARG HD2 H 1 3.025 . . 2 . . . . B 57 ARG HD2 . 30510 1 428 . 2 2 14 14 ARG HD3 H 1 3.02 . . 2 . . . . B 57 ARG HD3 . 30510 1 429 . 2 2 14 14 ARG CA C 13 55.8184 . . 1 . . . . B 57 ARG CA . 30510 1 430 . 2 2 14 14 ARG CB C 13 30.7723 . . 1 . . . . B 57 ARG CB . 30510 1 431 . 2 2 14 14 ARG CG C 13 27.1141 . . 1 . . . . B 57 ARG CG . 30510 1 432 . 2 2 14 14 ARG CD C 13 43.265 . . 1 . . . . B 57 ARG CD . 30510 1 433 . 2 2 15 15 ALA H H 1 8.2988 . . 1 . . . . B 58 ALA H . 30510 1 434 . 2 2 15 15 ALA HA H 1 4.111 . . 1 . . . . B 58 ALA HA . 30510 1 435 . 2 2 15 15 ALA CA C 13 52.5506 . . 1 . . . . B 58 ALA CA . 30510 1 436 . 2 2 15 15 ALA CB C 13 19.1412 . . 1 . . . . B 58 ALA CB . 30510 1 437 . 2 2 16 16 HIS H H 1 8.4608 . . 1 . . . . B 59 HIS H . 30510 1 438 . 2 2 16 16 HIS HA H 1 4.5291 . . 1 . . . . B 59 HIS HA . 30510 1 439 . 2 2 16 16 HIS HB2 H 1 3.0912 . . 2 . . . . B 59 HIS HB2 . 30510 1 440 . 2 2 16 16 HIS HB3 H 1 3.0456 . . 2 . . . . B 59 HIS HB3 . 30510 1 441 . 2 2 16 16 HIS HD2 H 1 7.2482 . . 1 . . . . B 59 HIS HD2 . 30510 1 442 . 2 2 16 16 HIS HE1 H 1 8.1319 . . 1 . . . . B 59 HIS HE1 . 30510 1 443 . 2 2 17 17 GLN H H 1 8.1346 . . 1 . . . . B 60 GLN H . 30510 1 444 . 2 2 17 17 GLN HA H 1 4.0455 . . 1 . . . . B 60 GLN HA . 30510 1 445 . 2 2 17 17 GLN HB2 H 1 1.7937 . . 2 . . . . B 60 GLN HB2 . 30510 1 446 . 2 2 17 17 GLN HB3 H 1 1.8746 . . 2 . . . . B 60 GLN HB3 . 30510 1 447 . 2 2 17 17 GLN HG3 H 1 2.1793 . . 2 . . . . B 60 GLN HG3 . 30510 1 stop_ save_