data_16877 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16877 _Entry.Title ; Simultaneous recognition of HIV-1 TAR RNA bulge and loop sequences by cyclic peptide mimics of Tat protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-16 _Entry.Accession_date 2010-04-16 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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.Entry_ID 1 Amy Davidson A. M. . 16877 2 Thomas Leeper T. C. . 16877 3 Gabriele Varani . . . 16877 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16877 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'IMMUNODEFICIENCY VIRUS' . 16877 NMR . 16877 'PEPTIDE STRUCTURE' . 16877 PEPTIDOMIMETICS . 16877 'RNA RECOGNITION' . 16877 'TAR RNA' . 16877 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16877 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 330 16877 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-05-18 2010-04-16 update BMRB 'complete entry citation' 16877 1 . . 2010-04-29 2010-04-16 original author 'original release' 16877 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2a9x 'BIV TAR and cyclic peptide mimicking BIV Tat' 16877 PDB 2ns4 'Unbound L-22 solution structure' 16877 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 16877 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19584251 _Citation.Full_citation . _Citation.Title 'Simultaneous recognition of HIV-1 TAR RNA bulge and loop sequences by cyclic peptide mimics of Tat protein.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 106 _Citation.Journal_issue 29 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 11931 _Citation.Page_last 11936 _Citation.Year 2009 _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.Entry_ID _Citation_author.Citation_ID 1 Amy Davidson . . . 16877 1 2 Thomas Leeper . C. . 16877 1 3 Zafiria Athanassiou . . . 16877 1 4 Krystyna Patora-Komisarska . . . 16877 1 5 Jonathan Karn . . . 16877 1 6 John Robinson . A. . 16877 1 7 Gabriele Varani . . . 16877 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16877 _Assembly.ID 1 _Assembly.Name 'PROTEIN/RNA Complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'TAR RNA bulge' 1 $TAR A . yes native no no . . . 16877 1 2 'Tat protein' 2 $TAT B . yes native no no . . . 16877 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TAR _Entity.Sf_category entity _Entity.Sf_framecode TAR _Entity.Entry_ID 16877 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TAR _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGCAGAUCUGAGCCUGGGAG CUCUCUGCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'RNA hairpin' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 17 G . 16877 1 2 18 G . 16877 1 3 19 C . 16877 1 4 20 A . 16877 1 5 21 G . 16877 1 6 22 A . 16877 1 7 23 U . 16877 1 8 24 C . 16877 1 9 25 U . 16877 1 10 26 G . 16877 1 11 27 A . 16877 1 12 28 G . 16877 1 13 29 C . 16877 1 14 30 C . 16877 1 15 31 U . 16877 1 16 32 G . 16877 1 17 33 G . 16877 1 18 34 G . 16877 1 19 35 A . 16877 1 20 36 G . 16877 1 21 37 C . 16877 1 22 38 U . 16877 1 23 39 C . 16877 1 24 40 U . 16877 1 25 41 C . 16877 1 26 42 U . 16877 1 27 43 G . 16877 1 28 44 C . 16877 1 29 45 C . 16877 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 16877 1 . G 2 2 16877 1 . C 3 3 16877 1 . A 4 4 16877 1 . G 5 5 16877 1 . A 6 6 16877 1 . U 7 7 16877 1 . C 8 8 16877 1 . U 9 9 16877 1 . G 10 10 16877 1 . A 11 11 16877 1 . G 12 12 16877 1 . C 13 13 16877 1 . C 14 14 16877 1 . U 15 15 16877 1 . G 16 16 16877 1 . G 17 17 16877 1 . G 18 18 16877 1 . A 19 19 16877 1 . G 20 20 16877 1 . C 21 21 16877 1 . U 22 22 16877 1 . C 23 23 16877 1 . U 24 24 16877 1 . C 25 25 16877 1 . U 26 26 16877 1 . G 27 27 16877 1 . C 28 28 16877 1 . C 29 29 16877 1 stop_ save_ save_TAT _Entity.Sf_category entity _Entity.Sf_framecode TAT _Entity.Entry_ID 16877 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name TAT _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code RVRTRKGRRIRIPP _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'mimic of RNA binding protein' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ARG . 16877 2 2 . VAL . 16877 2 3 . ARG . 16877 2 4 . THR . 16877 2 5 . ARG . 16877 2 6 . LYS . 16877 2 7 . GLY . 16877 2 8 . ARG . 16877 2 9 . ARG . 16877 2 10 . ILE . 16877 2 11 . ARG . 16877 2 12 . ILE . 16877 2 13 . PRO . 16877 2 14 . PRO . 16877 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 . ARG 1 1 16877 2 . VAL 2 2 16877 2 . ARG 3 3 16877 2 . THR 4 4 16877 2 . ARG 5 5 16877 2 . LYS 6 6 16877 2 . GLY 7 7 16877 2 . ARG 8 8 16877 2 . ARG 9 9 16877 2 . ILE 10 10 16877 2 . ARG 11 11 16877 2 . ILE 12 12 16877 2 . PRO 13 13 16877 2 . PRO 14 14 16877 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 16877 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $TAR . 12721 virus . HIV 'AIDS virus' . . Virus . Lentivirus . HIV-1 . . . . . . . . . . . . . . . . . . . . 16877 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 16877 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $TAR . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'RNA WAS TRANSCRIBED IN VITRO FROM DNA OLIGONUCLEOTIDE TEMPLATES WITH T7 RNA POLYMERASE PURIFIED IN HOUSE WITH UNLABELED OR 13C/15N ENRICHED NTPS (ISOTEC) AND PURIFIED BY DENATURING PAGE.' . . 16877 1 2 2 $TAT . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'THE L-22 PEPTIDE WAS SYNTHESIZED BY SOLID PHASE SYNTHESIS AND PURIFIED BY REVERSE PHASE HPLC' . . 16877 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16877 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM L-22 peptide plus 1 mM unlabeled HIV-1 TAR RNA, 10 mM potassium phosphate pH 6.6, 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 'HIV-1 TAR RNA' 'natural abundance' . . 1 $TAR . . 1.0 . . mM 0.1 . . . 16877 1 2 'L-22 peptide' 'natural abundance' . . 2 $TAT . . 1.0 . . mM 0.2 . . . 16877 1 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16877 1 4 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 16877 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16877 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM L-22 peptide plus 1 mM unlabeled HIV-1 TAR RNA, 10 mM potassium phosphate pH 6.6, 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 'HIV-1 TAR RNA' 'natural abundance' . . 1 $TAR . . 1.0 . . mM 0.1 . . . 16877 2 2 'L-22 peptide' 'natural abundance' . . 2 $TAT . . 1.0 . . mM 0.2 . . . 16877 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16877 2 4 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 16877 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16877 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16877 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM L-22 peptide plus 1 mM 13C/15N labeled HIV-1 TAR RNA, 10 mM potassium phosphate pH 6.6, 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 'HIV-1 TAR RNA' '[U-98% 13C; U-98% 15N]' . . 1 $TAR . . 1.0 . . mM 0.1 . . . 16877 3 2 'L-22 peptide' 'natural abundance' . . 2 $TAT . . 1.0 . . mM 0.2 . . . 16877 3 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16877 3 4 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 16877 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 16877 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM L-22 peptide plus 1 mM 13C/15N labeled HIV-1 TAR RNA, 10 mM potassium phosphate pH 6.6, 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 'HIV-1 TAR RNA' '[U-98% 13C; U-98% 15N]' . . 1 $TAR . . 1.0 . . mM 0.1 . . . 16877 4 2 'L-22 peptide' 'natural abundance' . . 2 $TAT . . 1.0 . . mM 0.2 . . . 16877 4 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16877 4 4 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 16877 4 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16877 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 16877 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM L-22 peptide plus 1 mM partially perdeuterated HIV-1 TAR RNA, 10 mM potassium phosphate pH 6.6, 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 'HIV-1 TAR RNA' [U-2H] . . 1 $TAR . . 1.0 . . mM 0.2 . . . 16877 5 2 'L-22 peptide' 'natural abundance' . . 2 $TAT . . 1.0 . . mM 0.2 . . . 16877 5 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16877 5 4 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 16877 5 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 16877 _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' 10 . mM 16877 1 pH 6.6 . pH 16877 1 pressure 1 . atm 16877 1 temperature 298 . K 16877 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 16877 _Sample_condition_list.ID 2 _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' 10 . mM 16877 2 pH 6.6 . pH 16877 2 pressure 1 . atm 16877 2 temperature 277 . K 16877 2 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16877 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.16.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'C.D. Schwieters, J.J. Kuszewski, N. Tjandra and G.M. Clore' . . 16877 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16877 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16877 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16877 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16877 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16877 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16877 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16877 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 16877 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 16877 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16877 4 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16877 _Software.ID 5 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16877 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 16877 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16877 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16877 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 16877 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 16877 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_800 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 800 _NMR_spectrometer_list.Entry_ID 16877 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 . . . 16877 1 2 spectrometer_2 Bruker DMX . 600 . . . 16877 1 3 spectrometer_3 Varian Inova . 800 . . . 16877 1 4 spectrometer_4 Bruker AVIII . 600 . . . 16877 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 16877 _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 '3D-13C HMQC NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16877 1 2 '3D HCCH TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16877 1 3 IPAP-HSQC no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16877 1 4 '15N HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 16877 1 5 '2D noesy' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16877 1 6 '2D watergate NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 16877 1 7 'F1fF2f-type noesy' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16877 1 8 'F1fF2f-type tocsy' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16877 1 9 '2D HCCH-COSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16877 1 10 '2D 1H-1H NOESY' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16877 1 11 'F1fF2f-type watergate noesy' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 16877 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16877 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . . . . . 16877 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_L22-TAR_non-exchangeable_hydrogen _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode L22-TAR_non-exchangeable_hydrogen _Assigned_chem_shift_list.Entry_ID 16877 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D-13C HMQC NOESY' . . . 16877 1 2 '3D HCCH TOCSY' . . . 16877 1 3 IPAP-HSQC . . . 16877 1 5 '2D noesy' . . . 16877 1 6 '2D 1H-1H NOESY' . . . 16877 1 7 'F1fF2f-type noesy' . . . 16877 1 8 'F1fF2f-type tocsy' . . . 16877 1 11 'F1fF2f-type watergate noesy' . . . 16877 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 5 $SPARKY . . 16877 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 G H1 H 1 12.927 0.007 3 1 . . . . 17 G H1 . 16877 1 2 . 1 1 1 1 G H1' H 1 5.891 0.000 3 1 . . . . 17 G H1' . 16877 1 3 . 1 1 1 1 G H2' H 1 5.018 0.000 4 1 . . . . 17 G H2' . 16877 1 4 . 1 1 1 1 G H4' H 1 4.636 0.004 2 1 . . . . 17 G H4' . 16877 1 5 . 1 1 1 1 G H5' H 1 4.537 0.000 1 2 . . . . 17 G H5' . 16877 1 6 . 1 1 1 1 G H5'' H 1 4.376 0.000 1 2 . . . . 17 G H5'' . 16877 1 7 . 1 1 1 1 G H8 H 1 8.261 0.001 6 1 . . . . 17 G H8 . 16877 1 8 . 1 1 2 2 G H1 H 1 13.454 0.010 11 1 . . . . 18 G H1 . 16877 1 9 . 1 1 2 2 G H1' H 1 5.989 0.000 4 1 . . . . 18 G H1' . 16877 1 10 . 1 1 2 2 G H2' H 1 4.645 0.004 5 1 . . . . 18 G H2' . 16877 1 11 . 1 1 2 2 G H4' H 1 4.617 0.000 1 1 . . . . 18 G H4' . 16877 1 12 . 1 1 2 2 G H5'' H 1 4.316 0.000 1 2 . . . . 18 G H5'' . 16877 1 13 . 1 1 2 2 G H8 H 1 7.712 0.001 7 1 . . . . 18 G H8 . 16877 1 14 . 1 1 2 2 G H21 H 1 6.084 0.003 2 2 . . . . 18 G H21 . 16877 1 15 . 1 1 2 2 G H22 H 1 8.516 0.005 3 2 . . . . 18 G H22 . 16877 1 16 . 1 1 3 3 C H1' H 1 5.598 0.011 7 1 . . . . 19 C H1' . 16877 1 17 . 1 1 3 3 C H2' H 1 4.674 0.001 3 1 . . . . 19 C H2' . 16877 1 18 . 1 1 3 3 C H4' H 1 4.510 0.009 2 1 . . . . 19 C H4' . 16877 1 19 . 1 1 3 3 C H5 H 1 5.338 0.006 5 1 . . . . 19 C H5 . 16877 1 20 . 1 1 3 3 C H5' H 1 4.405 0.003 3 2 . . . . 19 C H5' . 16877 1 21 . 1 1 3 3 C H6 H 1 7.713 0.015 7 1 . . . . 19 C H6 . 16877 1 22 . 1 1 3 3 C H41 H 1 6.980 0.004 4 2 . . . . 19 C H41 . 16877 1 23 . 1 1 3 3 C H42 H 1 8.520 0.003 5 2 . . . . 19 C H42 . 16877 1 24 . 1 1 4 4 A H1' H 1 6.051 0.009 11 1 . . . . 20 A H1' . 16877 1 25 . 1 1 4 4 A H2 H 1 7.045 0.006 6 1 . . . . 20 A H2 . 16877 1 26 . 1 1 4 4 A H2' H 1 4.797 0.006 5 1 . . . . 20 A H2' . 16877 1 27 . 1 1 4 4 A H3' H 1 4.736 0.001 2 1 . . . . 20 A H3' . 16877 1 28 . 1 1 4 4 A H4' H 1 4.482 0.003 2 1 . . . . 20 A H4' . 16877 1 29 . 1 1 4 4 A H5' H 1 4.585 0.008 2 2 . . . . 20 A H5' . 16877 1 30 . 1 1 4 4 A H5'' H 1 4.221 0.000 1 2 . . . . 20 A H5'' . 16877 1 31 . 1 1 4 4 A H8 H 1 7.978 0.005 8 1 . . . . 20 A H8 . 16877 1 32 . 1 1 4 4 A H61 H 1 6.361 0.000 1 2 . . . . 20 A H61 . 16877 1 33 . 1 1 4 4 A H62 H 1 7.806 0.000 1 2 . . . . 20 A H62 . 16877 1 34 . 1 1 5 5 G H1 H 1 12.687 0.005 13 1 . . . . 21 G H1 . 16877 1 35 . 1 1 5 5 G H1' H 1 5.550 0.005 11 1 . . . . 21 G H1' . 16877 1 36 . 1 1 5 5 G H2' H 1 4.474 0.004 5 1 . . . . 21 G H2' . 16877 1 37 . 1 1 5 5 G H3' H 1 4.336 0.019 6 1 . . . . 21 G H3' . 16877 1 38 . 1 1 5 5 G H4' H 1 4.550 0.002 3 1 . . . . 21 G H4' . 16877 1 39 . 1 1 5 5 G H5'' H 1 4.039 0.004 3 2 . . . . 21 G H5'' . 16877 1 40 . 1 1 5 5 G H8 H 1 6.954 0.001 13 1 . . . . 21 G H8 . 16877 1 41 . 1 1 5 5 G H22 H 1 8.021 0.005 2 2 . . . . 21 G H22 . 16877 1 42 . 1 1 6 6 A H1' H 1 6.072 0.009 8 1 . . . . 22 A H1' . 16877 1 43 . 1 1 6 6 A H2 H 1 7.050 0.008 7 1 . . . . 22 A H2 . 16877 1 44 . 1 1 6 6 A H2' H 1 4.293 0.002 3 1 . . . . 22 A H2' . 16877 1 45 . 1 1 6 6 A H3' H 1 4.687 0.002 3 1 . . . . 22 A H3' . 16877 1 46 . 1 1 6 6 A H4' H 1 4.507 0.000 2 1 . . . . 22 A H4' . 16877 1 47 . 1 1 6 6 A H5'' H 1 4.257 0.000 1 2 . . . . 22 A H5'' . 16877 1 48 . 1 1 6 6 A H8 H 1 7.817 0.008 5 1 . . . . 22 A H8 . 16877 1 49 . 1 1 6 6 A H61 H 1 7.153 0.000 1 2 . . . . 22 A H61 . 16877 1 50 . 1 1 7 7 U H1' H 1 5.984 0.010 15 2 . . . . 23 U H1' . 16877 1 51 . 1 1 7 7 U H2' H 1 4.353 0.000 1 1 . . . . 23 U H2' . 16877 1 52 . 1 1 7 7 U H3 H 1 14.236 0.015 3 1 . . . . 23 U H3 . 16877 1 53 . 1 1 7 7 U H3' H 1 4.613 0.000 1 1 . . . . 23 U H3' . 16877 1 54 . 1 1 7 7 U H4' H 1 4.451 0.000 1 1 . . . . 23 U H4' . 16877 1 55 . 1 1 7 7 U H5 H 1 5.114 0.001 4 1 . . . . 23 U H5 . 16877 1 56 . 1 1 7 7 U H5'' H 1 4.318 0.000 1 2 . . . . 23 U H5'' . 16877 1 57 . 1 1 7 7 U H6 H 1 7.931 0.003 4 1 . . . . 23 U H6 . 16877 1 58 . 1 1 8 8 C H1' H 1 6.128 0.001 11 1 . . . . 24 C H1' . 16877 1 59 . 1 1 8 8 C H2' H 1 4.492 0.005 5 1 . . . . 24 C H2' . 16877 1 60 . 1 1 8 8 C H3' H 1 4.782 0.002 2 1 . . . . 24 C H3' . 16877 1 61 . 1 1 8 8 C H5 H 1 6.154 0.005 7 1 . . . . 24 C H5 . 16877 1 62 . 1 1 8 8 C H5'' H 1 4.301 0.004 2 2 . . . . 24 C H5'' . 16877 1 63 . 1 1 8 8 C H6 H 1 7.954 0.004 8 1 . . . . 24 C H6 . 16877 1 64 . 1 1 8 8 C H41 H 1 7.514 0.001 2 2 . . . . 24 C H41 . 16877 1 65 . 1 1 8 8 C H42 H 1 7.982 0.003 2 2 . . . . 24 C H42 . 16877 1 66 . 1 1 9 9 U H1' H 1 6.213 0.002 7 1 . . . . 25 U H1' . 16877 1 67 . 1 1 9 9 U H2' H 1 4.562 0.001 2 1 . . . . 25 U H2' . 16877 1 68 . 1 1 9 9 U H3' H 1 4.786 0.002 3 1 . . . . 25 U H3' . 16877 1 69 . 1 1 9 9 U H5 H 1 6.033 0.008 6 1 . . . . 25 U H5 . 16877 1 70 . 1 1 9 9 U H5' H 1 4.369 0.006 3 2 . . . . 25 U H5' . 16877 1 71 . 1 1 9 9 U H5'' H 1 4.286 0.003 2 2 . . . . 25 U H5'' . 16877 1 72 . 1 1 9 9 U H6 H 1 8.046 0.001 14 1 . . . . 25 U H6 . 16877 1 73 . 1 1 10 10 G H1 H 1 12.731 0.006 15 1 . . . . 26 G H1 . 16877 1 74 . 1 1 10 10 G H1' H 1 6.084 0.009 9 1 . . . . 26 G H1' . 16877 1 75 . 1 1 10 10 G H2' H 1 5.153 0.012 5 1 . . . . 26 G H2' . 16877 1 76 . 1 1 10 10 G H3' H 1 5.180 0.004 3 1 . . . . 26 G H3' . 16877 1 77 . 1 1 10 10 G H5' H 1 4.626 0.006 2 2 . . . . 26 G H5' . 16877 1 78 . 1 1 10 10 G H5'' H 1 4.410 0.000 1 2 . . . . 26 G H5'' . 16877 1 79 . 1 1 10 10 G H8 H 1 7.823 0.000 6 1 . . . . 26 G H8 . 16877 1 80 . 1 1 10 10 G H21 H 1 8.223 0.001 4 2 . . . . 26 G H21 . 16877 1 81 . 1 1 11 11 A H1' H 1 6.092 0.006 7 1 . . . . 27 A H1' . 16877 1 82 . 1 1 11 11 A H2 H 1 7.434 0.004 9 1 . . . . 27 A H2 . 16877 1 83 . 1 1 11 11 A H2' H 1 4.769 0.007 4 1 . . . . 27 A H2' . 16877 1 84 . 1 1 11 11 A H3' H 1 4.744 0.004 2 1 . . . . 27 A H3' . 16877 1 85 . 1 1 11 11 A H4' H 1 4.692 0.000 1 1 . . . . 27 A H4' . 16877 1 86 . 1 1 11 11 A H5'' H 1 4.231 0.009 2 2 . . . . 27 A H5'' . 16877 1 87 . 1 1 11 11 A H8 H 1 7.980 0.009 9 1 . . . . 27 A H8 . 16877 1 88 . 1 1 11 11 A H62 H 1 8.053 0.006 4 2 . . . . 27 A H62 . 16877 1 89 . 1 1 12 12 G H1 H 1 13.834 0.003 15 1 . . . . 28 G H1 . 16877 1 90 . 1 1 12 12 G H1' H 1 6.021 0.008 14 1 . . . . 28 G H1' . 16877 1 91 . 1 1 12 12 G H2' H 1 4.672 0.004 4 1 . . . . 28 G H2' . 16877 1 92 . 1 1 12 12 G H3' H 1 4.694 0.013 2 1 . . . . 28 G H3' . 16877 1 93 . 1 1 12 12 G H4' H 1 4.574 0.000 1 1 . . . . 28 G H4' . 16877 1 94 . 1 1 12 12 G H8 H 1 7.798 0.007 4 1 . . . . 28 G H8 . 16877 1 95 . 1 1 12 12 G H21 H 1 6.528 0.000 1 1 . . . . 28 G H21 . 16877 1 96 . 1 1 13 13 C H1' H 1 5.586 0.003 10 1 . . . . 29 C H1' . 16877 1 97 . 1 1 13 13 C H2' H 1 4.422 0.004 4 1 . . . . 29 C H2' . 16877 1 98 . 1 1 13 13 C H3' H 1 4.408 0.000 1 1 . . . . 29 C H3' . 16877 1 99 . 1 1 13 13 C H4' H 1 4.480 0.002 3 1 . . . . 29 C H4' . 16877 1 100 . 1 1 13 13 C H5 H 1 5.271 0.006 9 1 . . . . 29 C H5 . 16877 1 101 . 1 1 13 13 C H5'' H 1 4.141 0.000 1 2 . . . . 29 C H5'' . 16877 1 102 . 1 1 13 13 C H6 H 1 7.588 0.003 9 1 . . . . 29 C H6 . 16877 1 103 . 1 1 13 13 C H41 H 1 6.989 0.007 3 2 . . . . 29 C H41 . 16877 1 104 . 1 1 13 13 C H42 H 1 8.435 0.007 3 2 . . . . 29 C H42 . 16877 1 105 . 1 1 14 14 C H1' H 1 5.765 0.002 7 1 . . . . 30 C H1' . 16877 1 106 . 1 1 14 14 C H2' H 1 4.454 0.012 3 1 . . . . 30 C H2' . 16877 1 107 . 1 1 14 14 C H5 H 1 5.558 0.009 4 1 . . . . 30 C H5 . 16877 1 108 . 1 1 14 14 C H5' H 1 4.128 0.000 1 2 . . . . 30 C H5' . 16877 1 109 . 1 1 14 14 C H5'' H 1 4.049 0.000 1 2 . . . . 30 C H5'' . 16877 1 110 . 1 1 14 14 C H6 H 1 7.736 0.003 4 1 . . . . 30 C H6 . 16877 1 111 . 1 1 15 15 U H2' H 1 4.318 0.002 3 1 . . . . 31 U H2' . 16877 1 112 . 1 1 15 15 U H3' H 1 4.478 0.000 1 1 . . . . 31 U H3' . 16877 1 113 . 1 1 15 15 U H5 H 1 5.721 0.000 1 1 . . . . 31 U H5 . 16877 1 114 . 1 1 15 15 U H6 H 1 7.762 0.001 3 1 . . . . 31 U H6 . 16877 1 115 . 1 1 16 16 G H1' H 1 5.527 0.001 3 5 . . . . 32 G H1' . 16877 1 116 . 1 1 16 16 G H2' H 1 4.691 0.016 3 5 . . . . 32 G H2' . 16877 1 117 . 1 1 16 16 G H4' H 1 4.209 0.011 2 5 . . . . 32 G H4' . 16877 1 118 . 1 1 16 16 G H8 H 1 7.781 0.004 3 5 . . . . 32 G H8 . 16877 1 119 . 1 1 17 17 G H1' H 1 5.819 0.001 3 5 . . . . 33 G H1' . 16877 1 120 . 1 1 17 17 G H4' H 1 4.404 0.000 1 5 . . . . 33 G H4' . 16877 1 121 . 1 1 17 17 G H8 H 1 7.891 0.000 1 5 . . . . 33 G H8 . 16877 1 122 . 1 1 18 18 G H1 H 1 12.554 0.000 1 1 . . . . 34 G H1 . 16877 1 123 . 1 1 18 18 G H1' H 1 6.015 0.003 5 1 . . . . 34 G H1' . 16877 1 124 . 1 1 18 18 G H2' H 1 5.044 0.001 2 1 . . . . 34 G H2' . 16877 1 125 . 1 1 18 18 G H3' H 1 4.966 0.002 2 1 . . . . 34 G H3' . 16877 1 126 . 1 1 18 18 G H8 H 1 8.053 0.006 7 1 . . . . 34 G H8 . 16877 1 127 . 1 1 19 19 A H1' H 1 6.214 0.002 15 1 . . . . 35 A H1' . 16877 1 128 . 1 1 19 19 A H2 H 1 8.287 0.005 7 1 . . . . 35 A H2 . 16877 1 129 . 1 1 19 19 A H2' H 1 5.016 0.001 2 1 . . . . 35 A H2' . 16877 1 130 . 1 1 19 19 A H4' H 1 4.668 0.002 3 1 . . . . 35 A H4' . 16877 1 131 . 1 1 19 19 A H5' H 1 4.456 0.009 3 2 . . . . 35 A H5' . 16877 1 132 . 1 1 19 19 A H5'' H 1 4.397 0.000 1 2 . . . . 35 A H5'' . 16877 1 133 . 1 1 19 19 A H8 H 1 8.511 0.001 11 1 . . . . 35 A H8 . 16877 1 134 . 1 1 19 19 A H62 H 1 8.622 0.000 1 2 . . . . 35 A H62 . 16877 1 135 . 1 1 20 20 G H1 H 1 13.242 0.005 15 1 . . . . 36 G H1 . 16877 1 136 . 1 1 20 20 G H1' H 1 5.746 0.006 3 1 . . . . 36 G H1' . 16877 1 137 . 1 1 20 20 G H2' H 1 4.741 0.001 4 1 . . . . 36 G H2' . 16877 1 138 . 1 1 20 20 G H21 H 1 6.391 0.000 1 2 . . . . 36 G H21 . 16877 1 139 . 1 1 21 21 C H1' H 1 5.713 0.002 7 1 . . . . 37 C H1' . 16877 1 140 . 1 1 21 21 C H2' H 1 4.688 0.001 3 1 . . . . 37 C H2' . 16877 1 141 . 1 1 21 21 C H3' H 1 4.548 0.001 3 1 . . . . 37 C H3' . 16877 1 142 . 1 1 21 21 C H5 H 1 5.300 0.003 7 1 . . . . 37 C H5 . 16877 1 143 . 1 1 21 21 C H5'' H 1 4.200 0.000 1 2 . . . . 37 C H5'' . 16877 1 144 . 1 1 21 21 C H6 H 1 7.858 0.001 5 1 . . . . 37 C H6 . 16877 1 145 . 1 1 21 21 C H41 H 1 7.086 0.004 5 2 . . . . 37 C H41 . 16877 1 146 . 1 1 21 21 C H42 H 1 8.936 0.013 5 2 . . . . 37 C H42 . 16877 1 147 . 1 1 22 22 U H1' H 1 5.792 0.005 9 1 . . . . 38 U H1' . 16877 1 148 . 1 1 22 22 U H3 H 1 14.522 0.003 14 1 . . . . 38 U H3 . 16877 1 149 . 1 1 22 22 U H4' H 1 4.499 0.001 2 1 . . . . 38 U H4' . 16877 1 150 . 1 1 22 22 U H5 H 1 5.568 0.000 1 1 . . . . 38 U H5 . 16877 1 151 . 1 1 22 22 U H5'' H 1 4.188 0.001 2 2 . . . . 38 U H5'' . 16877 1 152 . 1 1 22 22 U H6 H 1 7.832 0.002 7 1 . . . . 38 U H6 . 16877 1 153 . 1 1 23 23 C H1' H 1 5.244 0.005 12 1 . . . . 39 C H1' . 16877 1 154 . 1 1 23 23 C H2' H 1 4.584 0.003 5 1 . . . . 39 C H2' . 16877 1 155 . 1 1 23 23 C H3' H 1 4.045 0.002 5 1 . . . . 39 C H3' . 16877 1 156 . 1 1 23 23 C H4' H 1 4.627 0.000 1 1 . . . . 39 C H4' . 16877 1 157 . 1 1 23 23 C H5 H 1 5.688 0.005 8 1 . . . . 39 C H5 . 16877 1 158 . 1 1 23 23 C H5' H 1 4.356 0.000 1 2 . . . . 39 C H5' . 16877 1 159 . 1 1 23 23 C H5'' H 1 4.163 0.006 5 2 . . . . 39 C H5'' . 16877 1 160 . 1 1 23 23 C H6 H 1 7.591 0.004 10 1 . . . . 39 C H6 . 16877 1 161 . 1 1 23 23 C H41 H 1 7.112 0.006 3 2 . . . . 39 C H41 . 16877 1 162 . 1 1 23 23 C H42 H 1 8.508 0.006 5 2 . . . . 39 C H42 . 16877 1 163 . 1 1 24 24 U H1' H 1 5.574 0.006 7 1 . . . . 40 U H1' . 16877 1 164 . 1 1 24 24 U H2' H 1 4.523 0.003 4 1 . . . . 40 U H2' . 16877 1 165 . 1 1 24 24 U H3 H 1 14.204 0.006 14 1 . . . . 40 U H3 . 16877 1 166 . 1 1 24 24 U H3' H 1 4.580 0.002 2 1 . . . . 40 U H3' . 16877 1 167 . 1 1 24 24 U H5 H 1 5.497 0.001 7 1 . . . . 40 U H5 . 16877 1 168 . 1 1 24 24 U H5'' H 1 4.153 0.000 1 2 . . . . 40 U H5'' . 16877 1 169 . 1 1 24 24 U H6 H 1 8.069 0.008 9 1 . . . . 40 U H6 . 16877 1 170 . 1 1 25 25 C H1' H 1 5.574 0.009 9 1 . . . . 41 C H1' . 16877 1 171 . 1 1 25 25 C H2' H 1 4.291 0.005 5 1 . . . . 41 C H2' . 16877 1 172 . 1 1 25 25 C H3' H 1 4.588 0.014 2 1 . . . . 41 C H3' . 16877 1 173 . 1 1 25 25 C H5 H 1 5.772 0.007 10 1 . . . . 41 C H5 . 16877 1 174 . 1 1 25 25 C H5' H 1 4.672 0.000 1 2 . . . . 41 C H5' . 16877 1 175 . 1 1 25 25 C H5'' H 1 4.139 0.004 2 2 . . . . 41 C H5'' . 16877 1 176 . 1 1 25 25 C H6 H 1 7.995 0.002 8 1 . . . . 41 C H6 . 16877 1 177 . 1 1 25 25 C H41 H 1 7.214 0.003 3 2 . . . . 41 C H41 . 16877 1 178 . 1 1 25 25 C H42 H 1 8.400 0.003 5 2 . . . . 41 C H42 . 16877 1 179 . 1 1 26 26 U H1' H 1 5.531 0.001 5 1 . . . . 42 U H1' . 16877 1 180 . 1 1 26 26 U H2' H 1 4.635 0.002 3 1 . . . . 42 U H2' . 16877 1 181 . 1 1 26 26 U H3 H 1 13.469 0.004 7 1 . . . . 42 U H3 . 16877 1 182 . 1 1 26 26 U H3' H 1 4.697 0.005 3 1 . . . . 42 U H3' . 16877 1 183 . 1 1 26 26 U H4' H 1 4.516 0.006 2 1 . . . . 42 U H4' . 16877 1 184 . 1 1 26 26 U H5 H 1 5.405 0.007 7 1 . . . . 42 U H5 . 16877 1 185 . 1 1 26 26 U H6 H 1 7.935 0.004 7 1 . . . . 42 U H6 . 16877 1 186 . 1 1 27 27 G H1 H 1 12.604 0.004 13 1 . . . . 43 G H1 . 16877 1 187 . 1 1 27 27 G H1' H 1 5.884 0.006 11 1 . . . . 43 G H1' . 16877 1 188 . 1 1 27 27 G H2' H 1 4.579 0.018 4 1 . . . . 43 G H2' . 16877 1 189 . 1 1 27 27 G H3' H 1 4.714 0.000 1 1 . . . . 43 G H3' . 16877 1 190 . 1 1 27 27 G H5'' H 1 4.210 0.002 2 2 . . . . 43 G H5'' . 16877 1 191 . 1 1 27 27 G H8 H 1 7.888 0.000 5 1 . . . . 43 G H8 . 16877 1 192 . 1 1 27 27 G H21 H 1 6.148 0.000 1 2 . . . . 43 G H21 . 16877 1 193 . 1 1 27 27 G H22 H 1 8.308 0.000 1 2 . . . . 43 G H22 . 16877 1 194 . 1 1 28 28 C H1' H 1 5.567 0.006 8 1 . . . . 44 C H1' . 16877 1 195 . 1 1 28 28 C H2' H 1 4.299 0.002 3 1 . . . . 44 C H2' . 16877 1 196 . 1 1 28 28 C H3' H 1 4.515 0.000 1 1 . . . . 44 C H3' . 16877 1 197 . 1 1 28 28 C H4' H 1 4.472 0.000 1 1 . . . . 44 C H4' . 16877 1 198 . 1 1 28 28 C H5 H 1 5.288 0.012 6 1 . . . . 44 C H5 . 16877 1 199 . 1 1 28 28 C H5'' H 1 4.124 0.003 2 2 . . . . 44 C H5'' . 16877 1 200 . 1 1 28 28 C H6 H 1 7.766 0.002 7 1 . . . . 44 C H6 . 16877 1 201 . 1 1 28 28 C H41 H 1 7.766 0.002 7 2 . . . . 44 C H41 . 16877 1 202 . 1 1 28 28 C H42 H 1 8.612 0.005 4 2 . . . . 44 C H42 . 16877 1 203 . 1 1 29 29 C H1' H 1 5.816 0.004 6 1 . . . . 45 C H1' . 16877 1 204 . 1 1 29 29 C H2' H 1 4.073 0.000 3 1 . . . . 45 C H2' . 16877 1 205 . 1 1 29 29 C H3' H 1 4.242 0.004 2 1 . . . . 45 C H3' . 16877 1 206 . 1 1 29 29 C H5 H 1 5.559 0.002 2 1 . . . . 45 C H5 . 16877 1 207 . 1 1 29 29 C H5' H 1 4.550 0.000 1 2 . . . . 45 C H5' . 16877 1 208 . 1 1 29 29 C H6 H 1 7.740 0.003 7 1 . . . . 45 C H6 . 16877 1 209 . 2 2 1 1 ARG H H 1 7.873 0.001 13 1 . . . . 1 R NH . 16877 1 210 . 2 2 1 1 ARG HA H 1 4.511 0.005 27 1 . . . . 1 R HA . 16877 1 211 . 2 2 1 1 ARG HB2 H 1 2.198 0.000 1 2 . . . . 1 R HB2 . 16877 1 212 . 2 2 1 1 ARG HB3 H 1 1.976 0.019 2 2 . . . . 1 R HB3 . 16877 1 213 . 2 2 1 1 ARG HD2 H 1 3.455 0.015 8 2 . . . . 1 R HD2 . 16877 1 214 . 2 2 1 1 ARG HD3 H 1 3.145 0.009 13 2 . . . . 1 R HD3 . 16877 1 215 . 2 2 1 1 ARG HE H 1 7.344 0.002 8 1 . . . . 1 R HE . 16877 1 216 . 2 2 1 1 ARG HG2 H 1 1.609 0.006 6 2 . . . . 1 R HG1 . 16877 1 217 . 2 2 1 1 ARG HG3 H 1 1.759 0.021 5 2 . . . . 1 R HG2 . 16877 1 218 . 2 2 1 1 ARG HH11 H 1 6.850 0.008 5 2 . . . . 1 R HH11 . 16877 1 219 . 2 2 1 1 ARG HH21 H 1 7.183 0.015 9 2 . . . . 1 R HH21 . 16877 1 220 . 2 2 2 2 VAL H H 1 8.670 0.003 11 1 . . . . 2 V NH . 16877 1 221 . 2 2 2 2 VAL HA H 1 5.015 0.014 10 1 . . . . 2 V HA . 16877 1 222 . 2 2 2 2 VAL HB H 1 1.946 0.010 7 1 . . . . 2 V HB . 16877 1 223 . 2 2 2 2 VAL HG11 H 1 0.885 0.008 15 1 . . . . 2 V HG . 16877 1 224 . 2 2 2 2 VAL HG12 H 1 0.885 0.008 15 1 . . . . 2 V HG . 16877 1 225 . 2 2 2 2 VAL HG13 H 1 0.885 0.008 15 1 . . . . 2 V HG . 16877 1 226 . 2 2 2 2 VAL HG21 H 1 0.885 0.008 15 1 . . . . 2 V HG . 16877 1 227 . 2 2 2 2 VAL HG22 H 1 0.885 0.008 15 1 . . . . 2 V HG . 16877 1 228 . 2 2 2 2 VAL HG23 H 1 0.885 0.008 15 1 . . . . 2 V HG . 16877 1 229 . 2 2 3 3 ARG H H 1 8.826 0.003 10 1 . . . . 3 R NH . 16877 1 230 . 2 2 3 3 ARG HA H 1 4.894 0.003 10 1 . . . . 3 R HA . 16877 1 231 . 2 2 3 3 ARG HB2 H 1 1.763 0.000 1 2 . . . . 3 R HB2 . 16877 1 232 . 2 2 3 3 ARG HB3 H 1 1.692 0.000 1 2 . . . . 3 R HB3 . 16877 1 233 . 2 2 3 3 ARG HD3 H 1 3.203 0.000 2 2 . . . . 3 R HD3 . 16877 1 234 . 2 2 3 3 ARG HE H 1 7.569 0.005 2 1 . . . . 3 R HE . 16877 1 235 . 2 2 3 3 ARG HG2 H 1 1.533 0.000 1 2 . . . . 3 R HG1 . 16877 1 236 . 2 2 3 3 ARG HG3 H 1 1.354 0.000 1 2 . . . . 3 R HG2 . 16877 1 237 . 2 2 4 4 THR H H 1 8.132 0.007 7 1 . . . . 4 T NH . 16877 1 238 . 2 2 4 4 THR HA H 1 5.155 0.011 15 1 . . . . 4 T HA . 16877 1 239 . 2 2 4 4 THR HB H 1 4.016 0.005 13 1 . . . . 4 T HB . 16877 1 240 . 2 2 4 4 THR HG21 H 1 1.122 0.007 22 1 . . . . 4 T HG . 16877 1 241 . 2 2 4 4 THR HG22 H 1 1.122 0.007 22 1 . . . . 4 T HG . 16877 1 242 . 2 2 4 4 THR HG23 H 1 1.122 0.007 22 1 . . . . 4 T HG . 16877 1 243 . 2 2 5 5 ARG H H 1 9.130 0.005 16 1 . . . . 5 R NH . 16877 1 244 . 2 2 5 5 ARG HA H 1 4.367 0.015 23 1 . . . . 5 R HA . 16877 1 245 . 2 2 5 5 ARG HB2 H 1 1.895 0.005 2 2 . . . . 5 R HB2 . 16877 1 246 . 2 2 5 5 ARG HB3 H 1 1.764 0.013 3 2 . . . . 5 R HB3 . 16877 1 247 . 2 2 5 5 ARG HD2 H 1 2.565 0.007 10 2 . . . . 5 R HD2 . 16877 1 248 . 2 2 5 5 ARG HD3 H 1 2.973 0.008 5 2 . . . . 5 R HD3 . 16877 1 249 . 2 2 5 5 ARG HG2 H 1 1.270 0.008 6 2 . . . . 5 R HG1 . 16877 1 250 . 2 2 5 5 ARG HG3 H 1 1.342 0.006 5 2 . . . . 5 R HG2 . 16877 1 251 . 2 2 5 5 ARG HH11 H 1 6.718 0.019 7 2 . . . . 5 R HH11 . 16877 1 252 . 2 2 5 5 ARG HH21 H 1 7.239 0.006 5 2 . . . . 5 R HH21 . 16877 1 253 . 2 2 6 6 LYS H H 1 9.656 0.004 13 1 . . . . 6 K NH . 16877 1 254 . 2 2 6 6 LYS HA H 1 3.836 0.019 27 1 . . . . 6 K HA . 16877 1 255 . 2 2 6 6 LYS HB2 H 1 1.885 0.004 6 2 . . . . 6 K HB . 16877 1 256 . 2 2 6 6 LYS HB3 H 1 1.885 0.004 6 2 . . . . 6 K HB . 16877 1 257 . 2 2 6 6 LYS HD2 H 1 1.646 0.008 6 2 . . . . 6 K HD2 . 16877 1 258 . 2 2 6 6 LYS HD3 H 1 1.727 0.007 6 2 . . . . 6 K HD3 . 16877 1 259 . 2 2 6 6 LYS HE2 H 1 3.065 0.007 9 2 . . . . 6 K HE1 . 16877 1 260 . 2 2 6 6 LYS HE3 H 1 3.298 0.000 1 2 . . . . 6 K HE2 . 16877 1 261 . 2 2 6 6 LYS HG2 H 1 1.327 0.006 5 2 . . . . 6 K HG1 . 16877 1 262 . 2 2 6 6 LYS HG3 H 1 1.409 0.007 6 2 . . . . 6 K HG2 . 16877 1 263 . 2 2 7 7 GLY H H 1 7.920 0.004 5 1 . . . . 7 G NH . 16877 1 264 . 2 2 7 7 GLY HA2 H 1 4.224 0.011 7 2 . . . . 7 G HA1 . 16877 1 265 . 2 2 7 7 GLY HA3 H 1 3.619 0.012 7 2 . . . . 7 G HA2 . 16877 1 266 . 2 2 8 8 ARG H H 1 8.933 0.003 10 1 . . . . 8 R NH . 16877 1 267 . 2 2 8 8 ARG HA H 1 4.725 0.013 23 1 . . . . 8 R HA . 16877 1 268 . 2 2 8 8 ARG HB2 H 1 1.847 0.010 5 2 . . . . 8 R HB2 . 16877 1 269 . 2 2 8 8 ARG HB3 H 1 1.737 0.011 5 2 . . . . 8 R HB3 . 16877 1 270 . 2 2 8 8 ARG HD2 H 1 3.192 0.010 10 2 . . . . 8 R HD2 . 16877 1 271 . 2 2 8 8 ARG HD3 H 1 3.119 0.000 1 2 . . . . 8 R HD3 . 16877 1 272 . 2 2 8 8 ARG HE H 1 7.915 0.001 4 1 . . . . 8 R HE . 16877 1 273 . 2 2 8 8 ARG HG2 H 1 1.582 0.007 5 2 . . . . 8 R HG1 . 16877 1 274 . 2 2 8 8 ARG HH21 H 1 7.241 0.000 1 2 . . . . 8 R HH21 . 16877 1 275 . 2 2 9 9 ARG H H 1 8.832 0.006 3 1 . . . . 9 R NH . 16877 1 276 . 2 2 9 9 ARG HA H 1 4.683 0.020 20 1 . . . . 9 R HA . 16877 1 277 . 2 2 9 9 ARG HB2 H 1 1.964 0.015 6 2 . . . . 9 R HB2 . 16877 1 278 . 2 2 9 9 ARG HB3 H 1 1.853 0.006 7 2 . . . . 9 R HB3 . 16877 1 279 . 2 2 9 9 ARG HD2 H 1 2.970 0.006 8 2 . . . . 9 R HD2 . 16877 1 280 . 2 2 9 9 ARG HD3 H 1 3.119 0.032 9 2 . . . . 9 R HD3 . 16877 1 281 . 2 2 9 9 ARG HE H 1 7.358 0.001 4 1 . . . . 9 R HE . 16877 1 282 . 2 2 9 9 ARG HG2 H 1 1.727 0.017 4 2 . . . . 9 R HG1 . 16877 1 283 . 2 2 9 9 ARG HG3 H 1 1.669 0.007 6 2 . . . . 9 R HG2 . 16877 1 284 . 2 2 9 9 ARG HH11 H 1 6.627 0.006 3 2 . . . . 9 R HH11 . 16877 1 285 . 2 2 9 9 ARG HH21 H 1 6.991 0.000 1 2 . . . . 9 R HH21 . 16877 1 286 . 2 2 10 10 ILE H H 1 8.975 0.004 4 1 . . . . 10 I NH . 16877 1 287 . 2 2 10 10 ILE HA H 1 4.585 0.010 15 1 . . . . 10 I HA . 16877 1 288 . 2 2 10 10 ILE HB H 1 1.773 0.006 2 1 . . . . 10 I HB . 16877 1 289 . 2 2 10 10 ILE HD11 H 1 0.773 0.007 4 1 . . . . 10 ILE HD1 . 16877 1 290 . 2 2 10 10 ILE HD12 H 1 0.773 0.007 4 1 . . . . 10 ILE HD1 . 16877 1 291 . 2 2 10 10 ILE HD13 H 1 0.773 0.007 4 1 . . . . 10 ILE HD1 . 16877 1 292 . 2 2 10 10 ILE HG12 H 1 1.267 0.006 5 2 . . . . 10 I HG12 . 16877 1 293 . 2 2 10 10 ILE HG21 H 1 0.851 0.014 9 1 . . . . 10 I HG2 . 16877 1 294 . 2 2 10 10 ILE HG22 H 1 0.851 0.014 9 1 . . . . 10 I HG2 . 16877 1 295 . 2 2 10 10 ILE HG23 H 1 0.851 0.014 9 1 . . . . 10 I HG2 . 16877 1 296 . 2 2 11 11 ARG H H 1 8.820 0.004 3 1 . . . . 11 R NH . 16877 1 297 . 2 2 11 11 ARG HA H 1 5.063 0.035 18 1 . . . . 11 R HA . 16877 1 298 . 2 2 11 11 ARG HB2 H 1 1.863 0.001 3 2 . . . . 11 R HB2 . 16877 1 299 . 2 2 11 11 ARG HB3 H 1 1.760 0.002 5 2 . . . . 11 R HB3 . 16877 1 300 . 2 2 11 11 ARG HD2 H 1 2.976 0.015 8 2 . . . . 11 R HD2 . 16877 1 301 . 2 2 11 11 ARG HD3 H 1 2.897 0.060 10 2 . . . . 11 R HD3 . 16877 1 302 . 2 2 11 11 ARG HE H 1 7.208 0.000 2 1 . . . . 11 R HE . 16877 1 303 . 2 2 11 11 ARG HG2 H 1 1.634 0.006 3 2 . . . . 11 R HG1 . 16877 1 304 . 2 2 11 11 ARG HG3 H 1 1.479 0.005 4 2 . . . . 11 R HG2 . 16877 1 305 . 2 2 11 11 ARG HH11 H 1 6.472 0.003 4 2 . . . . 11 R HH11 . 16877 1 306 . 2 2 11 11 ARG HH21 H 1 6.842 0.003 3 2 . . . . 11 R HH21 . 16877 1 307 . 2 2 12 12 ILE H H 1 8.820 0.005 7 1 . . . . 12 I NH . 16877 1 308 . 2 2 12 12 ILE HA H 1 4.587 0.010 22 1 . . . . 12 I HA . 16877 1 309 . 2 2 12 12 ILE HB H 1 1.796 0.003 4 1 . . . . 12 I HB . 16877 1 310 . 2 2 12 12 ILE HD11 H 1 0.763 0.007 12 1 . . . . 12 ILE HD1 . 16877 1 311 . 2 2 12 12 ILE HD12 H 1 0.763 0.007 12 1 . . . . 12 ILE HD1 . 16877 1 312 . 2 2 12 12 ILE HD13 H 1 0.763 0.007 12 1 . . . . 12 ILE HD1 . 16877 1 313 . 2 2 12 12 ILE HG12 H 1 1.134 0.006 7 2 . . . . 12 I HG11 . 16877 1 314 . 2 2 12 12 ILE HG13 H 1 1.341 0.007 7 2 . . . . 12 I HG12 . 16877 1 315 . 2 2 12 12 ILE HG21 H 1 0.915 0.006 8 1 . . . . 12 I HG2 . 16877 1 316 . 2 2 12 12 ILE HG22 H 1 0.915 0.006 8 1 . . . . 12 I HG2 . 16877 1 317 . 2 2 12 12 ILE HG23 H 1 0.915 0.006 8 1 . . . . 12 I HG2 . 16877 1 318 . 2 2 13 13 PRO HB2 H 1 1.978 0.004 5 2 . . . . 13 P HB2 . 16877 1 319 . 2 2 13 13 PRO HB3 H 1 2.373 0.003 7 2 . . . . 13 P HB3 . 16877 1 320 . 2 2 13 13 PRO HD2 H 1 3.951 0.002 5 2 . . . . 13 P HD2 . 16877 1 321 . 2 2 13 13 PRO HD3 H 1 3.482 0.002 7 2 . . . . 13 P HD3 . 16877 1 322 . 2 2 13 13 PRO HG2 H 1 2.104 0.003 4 2 . . . . 13 P HG1 . 16877 1 323 . 2 2 13 13 PRO HG3 H 1 2.207 0.009 7 2 . . . . 13 P HG2 . 16877 1 324 . 2 2 14 14 PRO HA H 1 4.513 0.003 3 1 . . . . 14 P HA . 16877 1 325 . 2 2 14 14 PRO HB2 H 1 2.330 0.002 3 2 . . . . 14 P HB2 . 16877 1 326 . 2 2 14 14 PRO HB3 H 1 2.178 0.006 3 2 . . . . 14 P HB3 . 16877 1 327 . 2 2 14 14 PRO HD2 H 1 3.834 0.015 6 2 . . . . 14 P HD2 . 16877 1 328 . 2 2 14 14 PRO HD3 H 1 4.095 0.010 6 2 . . . . 14 P HD3 . 16877 1 329 . 2 2 14 14 PRO HG2 H 1 2.057 0.000 3 2 . . . . 14 P HG1 . 16877 1 330 . 2 2 14 14 PRO HG3 H 1 1.971 0.000 1 2 . . . . 14 P HG2 . 16877 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 115 16877 1 1 119 16877 1 2 116 16877 1 3 117 16877 1 3 120 16877 1 4 118 16877 1 4 121 16877 1 stop_ save_