data_17436 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17436 _Entry.Title ; Structure of the HIV-1 frameshift site RNA bound to a small molecule inhibitor of viral replication ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-01-29 _Entry.Accession_date 2011-01-29 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Ryan Marcheschi . J. . 17436 2 Marco Tonelli . . . 17436 3 Arvind Kumar . . . 17436 4 Samuel Butcher . E. . 17436 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' . 17436 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Frameshift . 17436 HIV . 17436 Inhibitor . 17436 RNA . 17436 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17436 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 76 17436 '1H chemical shifts' 363 17436 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 . . 2012-03-09 2011-01-29 update BMRB 'update entry citation' 17436 1 . . 2011-06-16 2011-01-29 original author 'original release' 17436 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1Z2J 'RNA structure with no ligand bound' 17436 PDB 2L94 'BMRB Entry Tracking System' 17436 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17436 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21648432 _Citation.Full_citation . _Citation.Title 'Structure of the HIV-1 frameshift site RNA bound to a small molecule inhibitor of viral replication.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full 'ACS chemical biology' _Citation.Journal_volume 6 _Citation.Journal_issue 8 _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 857 _Citation.Page_last 864 _Citation.Year 2011 _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 Ryan Marcheschi . J. . 17436 1 2 Marco Tonelli . . . 17436 1 3 Arvind Kumar . . . 17436 1 4 Samuel Butcher . E. . 17436 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17436 _Assembly.ID 1 _Assembly.Name 45-MER _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 'RNA (45-MER)' 1 $RNA_(45-MER) A . yes native no no . . . 17436 1 2 DB 2 $L94 B . yes native no no . . . 17436 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA_(45-MER) _Entity.Sf_category entity _Entity.Sf_framecode RNA_(45-MER) _Entity.Entry_ID 17436 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA_(45-MER) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGGAAGAUCUGGCCUUCCCA CAAGGGAAGGCCAGGGAAUC UUCCC ; _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 L94 _Entity.Nonpolymer_comp_label $chem_comp_L94 _Entity.Number_of_monomers 45 _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 14519.805 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . G . 17436 1 2 . G . 17436 1 3 . G . 17436 1 4 . A . 17436 1 5 . A . 17436 1 6 . G . 17436 1 7 . A . 17436 1 8 . U . 17436 1 9 . C . 17436 1 10 . U . 17436 1 11 . G . 17436 1 12 . G . 17436 1 13 . C . 17436 1 14 . C . 17436 1 15 . U . 17436 1 16 . U . 17436 1 17 . C . 17436 1 18 . C . 17436 1 19 . C . 17436 1 20 . A . 17436 1 21 . C . 17436 1 22 . A . 17436 1 23 . A . 17436 1 24 . G . 17436 1 25 . G . 17436 1 26 . G . 17436 1 27 . A . 17436 1 28 . A . 17436 1 29 . G . 17436 1 30 . G . 17436 1 31 . C . 17436 1 32 . C . 17436 1 33 . A . 17436 1 34 . G . 17436 1 35 . G . 17436 1 36 . G . 17436 1 37 . A . 17436 1 38 . A . 17436 1 39 . U . 17436 1 40 . C . 17436 1 41 . U . 17436 1 42 . U . 17436 1 43 . C . 17436 1 44 . C . 17436 1 45 . C . 17436 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 17436 1 . G 2 2 17436 1 . G 3 3 17436 1 . A 4 4 17436 1 . A 5 5 17436 1 . G 6 6 17436 1 . A 7 7 17436 1 . U 8 8 17436 1 . C 9 9 17436 1 . U 10 10 17436 1 . G 11 11 17436 1 . G 12 12 17436 1 . C 13 13 17436 1 . C 14 14 17436 1 . U 15 15 17436 1 . U 16 16 17436 1 . C 17 17 17436 1 . C 18 18 17436 1 . C 19 19 17436 1 . A 20 20 17436 1 . C 21 21 17436 1 . A 22 22 17436 1 . A 23 23 17436 1 . G 24 24 17436 1 . G 25 25 17436 1 . G 26 26 17436 1 . A 27 27 17436 1 . A 28 28 17436 1 . G 29 29 17436 1 . G 30 30 17436 1 . C 31 31 17436 1 . C 32 32 17436 1 . A 33 33 17436 1 . G 34 34 17436 1 . G 35 35 17436 1 . G 36 36 17436 1 . A 37 37 17436 1 . A 38 38 17436 1 . U 39 39 17436 1 . C 40 40 17436 1 . U 41 41 17436 1 . U 42 42 17436 1 . C 43 43 17436 1 . C 44 44 17436 1 . C 45 45 17436 1 stop_ save_ save_L94 _Entity.Sf_category entity _Entity.Sf_framecode L94 _Entity.Entry_ID 17436 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name L94 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID L94 _Entity.Nonpolymer_comp_label $chem_comp_L94 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . L94 . 17436 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 17436 _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 $RNA_(45-MER) . 12721 virus . HIV 'Human immunodeficiency virus' . 00.061.1.06.009. . virus Lentivirus . . . . . . . . . . . . . . . . . . . . . . 17436 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 17436 _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 $RNA_(45-MER) . 'in vitro transcription' 'E. coli - cell free' . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17436 1 2 2 $L94 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17436 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_L94 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_L94 _Chem_comp.Entry_ID 17436 _Chem_comp.ID L94 _Chem_comp.Provenance . _Chem_comp.Name N'-{(Z)-amino[4-(amino{[3-(dimethylammonio)propyl]iminio}methyl)phenyl]methylidene}-N,N-dimethylpropane-1,3-diaminium _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code L94 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2011-02-09 _Chem_comp.Modified_date 2011-02-09 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code L94 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 4 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C18 H36 N6' _Chem_comp.Formula_weight 336.519 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2L94 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Mar 9 14:36:31 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(/c1ccc(C(/N)=[NH+]/CCC[NH+](C)C)cc1)(=[NH+]\CCC[NH+](C)C)N SMILES ACDLabs 12.01 17436 L94 C[NH+](C)CCC[NH+]=C(c1ccc(cc1)/C(=[NH+]/CCC[NH+](C)C)/N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 17436 L94 C[NH+](C)CCC[NH+]=C(c1ccc(cc1)C(=[NH+]CCC[NH+](C)C)N)N SMILES 'OpenEye OEToolkits' 1.7.0 17436 L94 C[NH+](C)CCC[NH+]=C(N)c1ccc(cc1)C(N)=[NH+]CCC[NH+](C)C SMILES CACTVS 3.370 17436 L94 C[NH+](C)CCC[NH+]=C(N)c1ccc(cc1)C(N)=[NH+]CCC[NH+](C)C SMILES_CANONICAL CACTVS 3.370 17436 L94 InChI=1S/C18H32N6/c1-23(2)13-5-11-21-17(19)15-7-9-16(10-8-15)18(20)22-12-6-14-24(3)4/h7-10H,5-6,11-14H2,1-4H3,(H2,19,21)(H2,20,22)/p+4 InChI InChI 1.02 17436 L94 QAWYYAYHHZQCLB-UHFFFAOYSA-R InChIKey InChI 1.02 17436 L94 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 3-[azanyl-[4-[(Z)-azanyl-[3-(dimethylazaniumyl)propylazaniumylidene]methyl]phenyl]methylidene]azaniumylpropyl-dimethyl-azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 17436 L94 N~1~,N~1~'-{benzene-1,4-diylbis[(Z)-aminomethylylidene]}bis(N~3~,N~3~-dimethylpropane-1,3-diaminium) 'SYSTEMATIC NAME' ACDLabs 12.01 17436 L94 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . yes no . . . . 6.216 . -1.399 . -2.070 . -1.350 -1.361 0.318 1 . 17436 L94 C2 . C2 . . C . . N 0 . . . . yes no . . . . 5.423 . -0.923 . -3.168 . -0.671 -2.569 0.156 2 . 17436 L94 C3 . C3 . . C . . N 0 . . . . yes no . . . . 4.473 . 0.057 . -3.003 . 0.671 -2.568 -0.158 3 . 17436 L94 C4 . C4 . . C . . N 0 . . . . yes no . . . . 4.230 . 0.663 . -1.729 . 1.350 -1.359 -0.314 4 . 17436 L94 C5 . C5 . . C . . N 0 . . . . yes no . . . . 4.999 . 0.163 . -0.627 . 0.670 -0.152 -0.153 5 . 17436 L94 C6 . C6 . . C . . N 0 . . . . yes no . . . . 5.942 . -0.821 . -0.789 . -0.671 -0.153 0.162 6 . 17436 L94 C11 . C11 . . C . . N 0 . . . . no no . . . . 7.184 . -2.349 . -2.229 . -2.794 -1.362 0.649 7 . 17436 L94 N111 . N111 . . N . . N 0 . . . . no no . . . . 7.490 . -2.887 . -3.429 . -3.332 -2.399 1.380 8 . 17436 L94 N114 . N114 . . N . . N 0 . . . . no no . . . . 2.559 . 2.152 . -2.565 . 3.328 -2.390 -1.390 9 . 17436 L94 C14 . C14 . . C . . N 0 . . . . no no . . . . 3.316 . 1.661 . -1.561 . 2.792 -1.358 -0.651 10 . 17436 L94 N21 . N21 . . N . . N 1 . . . . no no . . . . 7.916 . -2.822 . -1.190 . -3.554 -0.384 0.250 11 . 17436 L94 N24 . N24 . . N . . N 1 . . . . no no . . . . 3.091 . 2.249 . -0.362 . 3.554 -0.382 -0.248 12 . 17436 L94 C31 . C31 . . C . . N 0 . . . . no no . . . . 9.324 . -3.213 . -1.220 . -4.982 -0.384 0.578 13 . 17436 L94 C34 . C34 . . C . . N 0 . . . . no no . . . . 1.886 . 2.974 . 0.029 . 4.981 -0.381 -0.581 14 . 17436 L94 C41 . C41 . . C . . N 0 . . . . no no . . . . 10.155 . -2.037 . -0.682 . -5.640 0.868 -0.005 15 . 17436 L94 C44 . C44 . . C . . N 0 . . . . no no . . . . 0.800 . 1.937 . 0.371 . 5.641 0.867 0.008 16 . 17436 L94 C51 . C51 . . C . . N 0 . . . . no no . . . . 11.654 . -2.366 . -0.710 . -7.131 0.867 0.337 17 . 17436 L94 C54 . C54 . . C . . N 0 . . . . no no . . . . -0.539 . 2.587 . 0.764 . 7.131 0.868 -0.340 18 . 17436 L94 N61 . N61 . . N . . N 1 . . . . no no . . . . 12.428 . -1.212 . -0.126 . -7.763 2.069 -0.222 19 . 17436 L94 N64 . N64 . . N . . N 1 . . . . no no . . . . -0.595 . 2.890 . 2.240 . 7.764 2.067 0.225 20 . 17436 L94 C71 . C71 . . C . . N 0 . . . . no no . . . . 13.902 . -1.420 . -0.344 . -7.701 2.017 -1.689 21 . 17436 L94 C74 . C74 . . C . . N 0 . . . . no no . . . . -1.889 . 3.597 . 2.542 . 7.707 2.006 1.692 22 . 17436 L94 C81 . C81 . . C . . N 0 . . . . no no . . . . 12.150 . -1.070 . 1.350 . -9.166 2.130 0.206 23 . 17436 L94 C84 . C84 . . C . . N 0 . . . . no no . . . . 0.550 . 3.756 . 2.686 . 9.167 2.130 -0.208 24 . 17436 L94 H2 . H2 . . H . . N 0 . . . . no no . . . . 5.577 . -1.346 . -4.150 . -1.196 -3.505 0.277 25 . 17436 L94 H3 . H3 . . H . . N 0 . . . . no no . . . . 3.895 . 0.378 . -3.857 . 1.197 -3.503 -0.282 26 . 17436 L94 H5 . H5 . . H . . N 0 . . . . no no . . . . 4.831 . 0.572 . 0.358 . 1.196 0.784 -0.274 27 . 17436 L94 H6 . H6 . . H . . N 0 . . . . no no . . . . 6.492 . -1.169 . 0.073 . -1.197 0.782 0.287 28 . 17436 L94 H111 . H111 . . H . . N 0 . . . . no no . . . . 8.209 . -3.579 . -3.498 . -2.766 -3.128 1.677 29 . 17436 L94 H411 . H411 . . H . . N 0 . . . . no no . . . . 1.904 . 2.886 . -2.385 . 2.760 -3.118 -1.690 30 . 17436 L94 H11A . H11A . . H . . N 0 . . . . no no . . . . 6.998 . -2.594 . -4.249 . -4.278 -2.400 1.597 31 . 17436 L94 H41A . H41A . . H . . N 0 . . . . no no . . . . 2.653 . 1.782 . -3.489 . 4.272 -2.390 -1.610 32 . 17436 L94 H121 . H121 . . H . . N 0 . . . . no no . . . . 7.444 . -2.913 . -0.313 . -3.175 0.346 -0.264 33 . 17436 L94 H424 . H424 . . H . . N 0 . . . . no no . . . . 3.819 . 2.180 . 0.320 . 3.177 0.344 0.273 34 . 17436 L94 H131 . H131 . . H . . N 0 . . . . no no . . . . 9.480 . -4.102 . -0.591 . -5.451 -1.272 0.154 35 . 17436 L94 H434 . H434 . . H . . N 0 . . . . no no . . . . 2.094 . 3.604 . 0.906 . 5.451 -1.272 -0.164 36 . 17436 L94 H13A . H13A . . H . . N 0 . . . . no no . . . . 9.627 . -3.446 . -2.251 . -5.106 -0.390 1.661 37 . 17436 L94 H43A . H43A . . H . . N 0 . . . . no no . . . . 1.547 . 3.615 . -0.798 . 5.101 -0.379 -1.664 38 . 17436 L94 H141 . H141 . . H . . N 0 . . . . no no . . . . 9.971 . -1.152 . -1.309 . -5.170 1.756 0.419 39 . 17436 L94 H444 . H444 . . H . . N 0 . . . . no no . . . . 0.633 . 1.304 . -0.513 . 5.170 1.758 -0.408 40 . 17436 L94 H14A . H14A . . H . . N 0 . . . . no no . . . . 9.853 . -1.831 . 0.356 . -5.516 0.873 -1.088 41 . 17436 L94 H44A . H44A . . H . . N 0 . . . . no no . . . . 1.153 . 1.330 . 1.218 . 5.520 0.865 1.091 42 . 17436 L94 H151 . H151 . . H . . N 0 . . . . no no . . . . 11.843 . -3.273 . -0.117 . -7.601 -0.021 -0.087 43 . 17436 L94 H454 . H454 . . H . . N 0 . . . . no no . . . . -0.654 . 3.527 . 0.205 . 7.601 -0.022 0.077 44 . 17436 L94 H15A . H15A . . H . . N 0 . . . . no no . . . . 11.974 . -2.535 . -1.749 . -7.255 0.862 1.420 45 . 17436 L94 H45A . H45A . . H . . N 0 . . . . no no . . . . -1.356 . 1.895 . 0.513 . 7.251 0.870 -1.423 46 . 17436 L94 H161 . H161 . . H . . N 0 . . . . no no . . . . 12.136 . -0.374 . -0.587 . -7.275 2.889 0.106 47 . 17436 L94 H464 . H464 . . H . . N 0 . . . . no no . . . . -0.532 . 2.023 . 2.734 . 7.276 2.889 -0.096 48 . 17436 L94 H171 . H171 . . H . . N 0 . . . . no no . . . . 14.460 . -0.574 . 0.085 . -8.227 1.132 -2.044 49 . 17436 L94 H474 . H474 . . H . . N 0 . . . . no no . . . . -1.941 . 3.824 . 3.617 . 8.178 2.895 2.111 50 . 17436 L94 H17A . H17A . . H . . N 0 . . . . no no . . . . 14.217 . -2.353 . 0.146 . -8.169 2.909 -2.104 51 . 17436 L94 H47A . H47A . . H . . N 0 . . . . no no . . . . -1.938 . 4.534 . 1.967 . 6.667 1.959 2.014 52 . 17436 L94 H17B . H17B . . H . . N 0 . . . . no no . . . . 14.107 . -1.485 . -1.423 . -6.659 1.973 -2.007 53 . 17436 L94 H47B . H47B . . H . . N 0 . . . . no no . . . . -2.734 . 2.951 . 2.262 . 8.236 1.117 2.039 54 . 17436 L94 H181 . H181 . . H . . N 0 . . . . no no . . . . 12.725 . -0.223 . 1.752 . -9.212 2.168 1.295 55 . 17436 L94 H484 . H484 . . H . . N 0 . . . . no no . . . . 0.466 . 3.949 . 3.766 . 9.209 2.175 -1.296 56 . 17436 L94 H18A . H18A . . H . . N 0 . . . . no no . . . . 11.076 . -0.890 . 1.505 . -9.635 3.022 -0.209 57 . 17436 L94 H48A . H48A . . H . . N 0 . . . . no no . . . . 1.500 . 3.242 . 2.478 . 9.637 3.020 0.211 58 . 17436 L94 H18B . H18B . . H . . N 0 . . . . no no . . . . 12.446 . -1.993 . 1.869 . -9.693 1.244 -0.148 59 . 17436 L94 H48B . H48B . . H . . N 0 . . . . no no . . . . 0.522 . 4.711 . 2.140 . 9.694 1.242 0.139 60 . 17436 L94 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 C2 yes N 1 . 17436 L94 2 . SING C1 C6 yes N 2 . 17436 L94 3 . SING C1 C11 no N 3 . 17436 L94 4 . SING C2 C3 yes N 4 . 17436 L94 5 . SING C2 H2 no N 5 . 17436 L94 6 . DOUB C3 C4 yes N 6 . 17436 L94 7 . SING C3 H3 no N 7 . 17436 L94 8 . SING C4 C5 yes N 8 . 17436 L94 9 . SING C4 C14 no N 9 . 17436 L94 10 . DOUB C5 C6 yes N 10 . 17436 L94 11 . SING C5 H5 no N 11 . 17436 L94 12 . SING C6 H6 no N 12 . 17436 L94 13 . SING C11 N111 no N 13 . 17436 L94 14 . DOUB C11 N21 no N 14 . 17436 L94 15 . SING N111 H111 no N 15 . 17436 L94 16 . SING N111 H11A no N 16 . 17436 L94 17 . SING N114 C14 no N 17 . 17436 L94 18 . SING N114 H411 no N 18 . 17436 L94 19 . SING N114 H41A no N 19 . 17436 L94 20 . DOUB C14 N24 no N 20 . 17436 L94 21 . SING N21 C31 no N 21 . 17436 L94 22 . SING N21 H121 no N 22 . 17436 L94 23 . SING N24 C34 no N 23 . 17436 L94 24 . SING N24 H424 no N 24 . 17436 L94 25 . SING C31 C41 no N 25 . 17436 L94 26 . SING C31 H131 no N 26 . 17436 L94 27 . SING C31 H13A no N 27 . 17436 L94 28 . SING C34 C44 no N 28 . 17436 L94 29 . SING C34 H434 no N 29 . 17436 L94 30 . SING C34 H43A no N 30 . 17436 L94 31 . SING C41 C51 no N 31 . 17436 L94 32 . SING C41 H141 no N 32 . 17436 L94 33 . SING C41 H14A no N 33 . 17436 L94 34 . SING C44 C54 no N 34 . 17436 L94 35 . SING C44 H444 no N 35 . 17436 L94 36 . SING C44 H44A no N 36 . 17436 L94 37 . SING C51 N61 no N 37 . 17436 L94 38 . SING C51 H151 no N 38 . 17436 L94 39 . SING C51 H15A no N 39 . 17436 L94 40 . SING C54 N64 no N 40 . 17436 L94 41 . SING C54 H454 no N 41 . 17436 L94 42 . SING C54 H45A no N 42 . 17436 L94 43 . SING N61 C71 no N 43 . 17436 L94 44 . SING N61 C81 no N 44 . 17436 L94 45 . SING N61 H161 no N 45 . 17436 L94 46 . SING N64 C74 no N 46 . 17436 L94 47 . SING N64 C84 no N 47 . 17436 L94 48 . SING N64 H464 no N 48 . 17436 L94 49 . SING C71 H171 no N 49 . 17436 L94 50 . SING C71 H17A no N 50 . 17436 L94 51 . SING C71 H17B no N 51 . 17436 L94 52 . SING C74 H474 no N 52 . 17436 L94 53 . SING C74 H47A no N 53 . 17436 L94 54 . SING C74 H47B no N 54 . 17436 L94 55 . SING C81 H181 no N 55 . 17436 L94 56 . SING C81 H18A no N 56 . 17436 L94 57 . SING C81 H18B no N 57 . 17436 L94 58 . SING C84 H484 no N 58 . 17436 L94 59 . SING C84 H48A no N 59 . 17436 L94 60 . SING C84 H48B no N 60 . 17436 L94 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_750_uM_RNA:DB213_H2O _Sample.Sf_category sample _Sample.Sf_framecode 750_uM_RNA:DB213_H2O _Sample.Entry_ID 17436 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Equimolar mixture of RNA and DB213 ligand' _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 'RNA (45-MER)' 'natural abundance' . . 1 $RNA_(45-MER) . . 0.75 . . mM . . . . 17436 1 2 DB213 'natural abundance' . . 2 $L94 . . 0.75 . . mM . . . . 17436 1 3 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 17436 1 4 'potassium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 17436 1 5 TRIS [U-2H] . . . . . . 10 . . mM . . . . 17436 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17436 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17436 1 stop_ save_ save_750_uM_RNA:DB213_D2O _Sample.Sf_category sample _Sample.Sf_framecode 750_uM_RNA:DB213_D2O _Sample.Entry_ID 17436 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Equimolar mixture of RNA and DB213 ligand' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (45-MER)' 'natural abundance' . . 1 $RNA_(45-MER) . . 0.75 . . mM . . . . 17436 2 2 DB213 'natural abundance' . . 2 $L94 . . 0.75 . . mM . . . . 17436 2 3 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 17436 2 4 'potassium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 17436 2 5 TRIS [U-2H] . . . . . . 10 . . mM . . . . 17436 2 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17436 2 stop_ save_ save_1.5_mM_RNA:DB213_D2O _Sample.Sf_category sample _Sample.Sf_framecode 1.5_mM_RNA:DB213_D2O _Sample.Entry_ID 17436 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Equimolar mixture of RNA and DB213 ligand - higher concentration for natural abundance 13C data collection' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (45-MER)' 'natural abundance' . . 1 $RNA_(45-MER) . . 1.5 . . mM . . . . 17436 3 2 DB213 'natural abundance' . . 2 $L94 . . 1.5 . . mM . . . . 17436 3 3 DSS 'natural abundance' . . . . . . 40 . . uM . . . . 17436 3 4 'potassium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 17436 3 5 TRIS [U-2H] . . . . . . 20 . . mM . . . . 17436 3 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17436 3 stop_ save_ save_1.5_mM_RNA:DB213_Pf1_D2O _Sample.Sf_category sample _Sample.Sf_framecode 1.5_mM_RNA:DB213_Pf1_D2O _Sample.Entry_ID 17436 _Sample.ID 4 _Sample.Type 'filamentous virus' _Sample.Sub_type . _Sample.Details ; Equimolar mixture of RNA and DB213 ligand - higher concentration for natural abundance 13C data collection Contains 15 mg/mL Pf1 phage for partial sample alignment ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (45-MER)' 'natural abundance' . . 1 $RNA_(45-MER) . . 1.5 . . mM . . . . 17436 4 2 DB213 'natural abundance' . . 2 $L94 . . 1.5 . . mM . . . . 17436 4 3 DSS 'natural abundance' . . . . . . 40 . . uM . . . . 17436 4 4 'potassium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 17436 4 5 TRIS [U-2H] . . . . . . 20 . . mM . . . . 17436 4 6 'Pf1 phage' 'natural abundance' . . . . . . 4.5 . . mg . . . . 17436 4 7 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17436 4 stop_ save_ ####################### # Sample conditions # ####################### save_H2O_samples _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode H2O_samples _Sample_condition_list.Entry_ID 17436 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'For samples in 90% H20/ 10% D2O' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 17436 1 pH 7.0 . pH 17436 1 pressure 1 . atm 17436 1 temperature 283 . K 17436 1 stop_ save_ save_D2O_samples _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode D2O_samples _Sample_condition_list.Entry_ID 17436 _Sample_condition_list.ID 2 _Sample_condition_list.Details 'For samples in 100% D2O' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 17436 2 pH 7.0 . pH 17436 2 pressure 1 . atm 17436 2 temperature 308 . K 17436 2 stop_ save_ ############################ # Computer software used # ############################ save_HADDOCK _Software.Sf_category software _Software.Sf_framecode HADDOCK _Software.Entry_ID 17436 _Software.ID 1 _Software.Name HADDOCK _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Alexandre Bonvin, Utrecht University' . . 17436 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID docking 17436 1 refinement 17436 1 'structure solution' 17436 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17436 _Software.ID 2 _Software.Name AMBER _Software.Version 9.0 _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 Kollm' . . 17436 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17436 2 'structure solution' 17436 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17436 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17436 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17436 3 'data analysis' 17436 3 'peak picking' 17436 3 stop_ save_ save_SYBYL _Software.Sf_category software _Software.Sf_framecode SYBYL _Software.Entry_ID 17436 _Software.ID 4 _Software.Name SYBYL _Software.Version 8.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Tripos . . 17436 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17436 4 'geometry optimization' 17436 4 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17436 _Software.ID 5 _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' . . 17436 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17436 5 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 17436 _Software.ID 6 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17436 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17436 6 processing 17436 6 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 17436 _Software.ID 7 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17436 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17436 7 stop_ save_ save_PALES _Software.Sf_category software _Software.Sf_framecode PALES _Software.Entry_ID 17436 _Software.ID 8 _Software.Name PALES _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Markus Zweckstetter, Ad Bax' . . 17436 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17436 8 stop_ save_ save_PyMol _Software.Sf_category software _Software.Sf_framecode PyMol _Software.Entry_ID 17436 _Software.ID 9 _Software.Name PyMol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'DeLano Scientific' . . 17436 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17436 9 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 17436 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17436 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 17436 _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 DMX . 750 . . . 17436 1 2 spectrometer_2 Varian Avance . 900 . . . 17436 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 17436 _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 $750_uM_RNA:DB213_H2O isotropic . . 1 $H2O_samples . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17436 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $750_uM_RNA:DB213_D2O isotropic . . 2 $D2O_samples . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17436 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $750_uM_RNA:DB213_D2O isotropic . . 2 $D2O_samples . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17436 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $1.5_mM_RNA:DB213_D2O isotropic . . 2 $D2O_samples . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17436 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $1.5_mM_RNA:DB213_Pf1_D2O anisotropic . . 2 $D2O_samples . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17436 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode DSS _Chem_shift_reference.Entry_ID 17436 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 17436 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 17436 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17436 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $D2O_samples _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $DSS _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' . . . 17436 1 2 '2D 1H-1H NOESY' . . . 17436 1 4 '2D 1H-13C HSQC' . . . 17436 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 12.533 0.001 . 1 . . . A 1 G H1 . 17436 1 2 . 1 1 1 1 G H1' H 1 5.824 0.026 . 1 . . . A 1 G H1' . 17436 1 3 . 1 1 1 1 G H2' H 1 4.909 0.003 . 1 . . . A 1 G H2' . 17436 1 4 . 1 1 1 1 G H3' H 1 4.695 0.004 . 1 . . . A 1 G H3' . 17436 1 5 . 1 1 1 1 G H4' H 1 4.550 0.000 . 1 . . . A 1 G H4' . 17436 1 6 . 1 1 1 1 G H5' H 1 4.429 0.002 . 2 . . . A 1 G H5' . 17436 1 7 . 1 1 1 1 G H5'' H 1 4.264 0.003 . 2 . . . A 1 G H5'' . 17436 1 8 . 1 1 1 1 G H8 H 1 8.117 0.050 . 1 . . . A 1 G H8 . 17436 1 9 . 1 1 1 1 G H22 H 1 5.963 0.000 . 2 . . . A 1 G H22 . 17436 1 10 . 1 1 1 1 G C1' C 13 92.651 0.067 . 1 . . . A 1 G C1' . 17436 1 11 . 1 1 1 1 G C8 C 13 139.381 0.016 . 1 . . . A 1 G C8 . 17436 1 12 . 1 1 2 2 G H1 H 1 12.703 0.003 . 1 . . . A 2 G H1 . 17436 1 13 . 1 1 2 2 G H1' H 1 5.931 0.022 . 1 . . . A 2 G H1' . 17436 1 14 . 1 1 2 2 G H2' H 1 4.651 0.071 . 1 . . . A 2 G H2' . 17436 1 15 . 1 1 2 2 G H3' H 1 4.608 0.076 . 1 . . . A 2 G H3' . 17436 1 16 . 1 1 2 2 G H4' H 1 4.485 0.001 . 1 . . . A 2 G H4' . 17436 1 17 . 1 1 2 2 G H5' H 1 4.474 0.000 . 2 . . . A 2 G H5' . 17436 1 18 . 1 1 2 2 G H5'' H 1 4.273 0.000 . 2 . . . A 2 G H5'' . 17436 1 19 . 1 1 2 2 G H8 H 1 7.540 0.013 . 1 . . . A 2 G H8 . 17436 1 20 . 1 1 2 2 G H21 H 1 8.272 0.000 . 2 . . . A 2 G H21 . 17436 1 21 . 1 1 2 2 G H22 H 1 5.972 0.000 . 2 . . . A 2 G H22 . 17436 1 22 . 1 1 2 2 G C1' C 13 93.208 0.010 . 1 . . . A 2 G C1' . 17436 1 23 . 1 1 3 3 G H1 H 1 12.195 0.004 . 1 . . . A 3 G H1 . 17436 1 24 . 1 1 3 3 G H1' H 1 5.767 0.002 . 1 . . . A 3 G H1' . 17436 1 25 . 1 1 3 3 G H2' H 1 4.617 0.004 . 1 . . . A 3 G H2' . 17436 1 26 . 1 1 3 3 G H3' H 1 4.555 0.101 . 1 . . . A 3 G H3' . 17436 1 27 . 1 1 3 3 G H4' H 1 4.488 0.000 . 1 . . . A 3 G H4' . 17436 1 28 . 1 1 3 3 G H5' H 1 4.079 0.000 . 2 . . . A 3 G H5' . 17436 1 29 . 1 1 3 3 G H8 H 1 7.165 0.043 . 1 . . . A 3 G H8 . 17436 1 30 . 1 1 3 3 G H21 H 1 7.955 0.000 . 2 . . . A 3 G H21 . 17436 1 31 . 1 1 3 3 G C8 C 13 136.486 0.063 . 1 . . . A 3 G C8 . 17436 1 32 . 1 1 4 4 A H1' H 1 5.901 0.004 . 1 . . . A 4 A H1' . 17436 1 33 . 1 1 4 4 A H2 H 1 7.110 0.015 . 1 . . . A 4 A H2 . 17436 1 34 . 1 1 4 4 A H2' H 1 4.622 0.013 . 1 . . . A 4 A H2' . 17436 1 35 . 1 1 4 4 A H3' H 1 4.522 0.000 . 1 . . . A 4 A H3' . 17436 1 36 . 1 1 4 4 A H4' H 1 4.491 0.000 . 1 . . . A 4 A H4' . 17436 1 37 . 1 1 4 4 A H5' H 1 4.100 0.000 . 2 . . . A 4 A H5' . 17436 1 38 . 1 1 4 4 A H8 H 1 7.607 0.009 . 1 . . . A 4 A H8 . 17436 1 39 . 1 1 4 4 A H61 H 1 7.809 0.000 . 2 . . . A 4 A H61 . 17436 1 40 . 1 1 5 5 A H1' H 1 5.850 0.010 . 1 . . . A 5 A H1' . 17436 1 41 . 1 1 5 5 A H2 H 1 7.437 0.016 . 1 . . . A 5 A H2 . 17436 1 42 . 1 1 5 5 A H2' H 1 4.622 0.013 . 1 . . . A 5 A H2' . 17436 1 43 . 1 1 5 5 A H3' H 1 4.532 0.010 . 1 . . . A 5 A H3' . 17436 1 44 . 1 1 5 5 A H4' H 1 4.472 0.000 . 1 . . . A 5 A H4' . 17436 1 45 . 1 1 5 5 A H5' H 1 4.088 0.000 . 2 . . . A 5 A H5' . 17436 1 46 . 1 1 5 5 A H8 H 1 7.594 0.004 . 1 . . . A 5 A H8 . 17436 1 47 . 1 1 5 5 A H61 H 1 7.911 0.002 . 2 . . . A 5 A H61 . 17436 1 48 . 1 1 5 5 A H62 H 1 6.568 0.000 . 2 . . . A 5 A H62 . 17436 1 49 . 1 1 6 6 G H1 H 1 12.658 0.002 . 1 . . . A 6 G H1 . 17436 1 50 . 1 1 6 6 G H1' H 1 5.511 0.031 . 1 . . . A 6 G H1' . 17436 1 51 . 1 1 6 6 G H2' H 1 4.489 0.005 . 1 . . . A 6 G H2' . 17436 1 52 . 1 1 6 6 G H3' H 1 4.393 0.000 . 1 . . . A 6 G H3' . 17436 1 53 . 1 1 6 6 G H4' H 1 4.448 0.002 . 1 . . . A 6 G H4' . 17436 1 54 . 1 1 6 6 G H5' H 1 4.017 0.002 . 2 . . . A 6 G H5' . 17436 1 55 . 1 1 6 6 G H8 H 1 7.011 0.005 . 1 . . . A 6 G H8 . 17436 1 56 . 1 1 6 6 G H21 H 1 8.049 0.002 . 2 . . . A 6 G H21 . 17436 1 57 . 1 1 6 6 G H22 H 1 6.105 0.006 . 2 . . . A 6 G H22 . 17436 1 58 . 1 1 6 6 G C1' C 13 93.030 0.048 . 1 . . . A 6 G C1' . 17436 1 59 . 1 1 7 7 A H1' H 1 5.973 0.026 . 1 . . . A 7 A H1' . 17436 1 60 . 1 1 7 7 A H2 H 1 7.895 0.051 . 1 . . . A 7 A H2 . 17436 1 61 . 1 1 7 7 A H2' H 1 4.429 0.014 . 1 . . . A 7 A H2' . 17436 1 62 . 1 1 7 7 A H3' H 1 4.580 0.016 . 1 . . . A 7 A H3' . 17436 1 63 . 1 1 7 7 A H4' H 1 4.487 0.037 . 1 . . . A 7 A H4' . 17436 1 64 . 1 1 7 7 A H5'' H 1 4.106 0.000 . 2 . . . A 7 A H5'' . 17436 1 65 . 1 1 7 7 A H8 H 1 7.705 0.045 . 1 . . . A 7 A H8 . 17436 1 66 . 1 1 7 7 A C1' C 13 93.460 0.004 . 1 . . . A 7 A C1' . 17436 1 67 . 1 1 7 7 A C2 C 13 154.892 0.025 . 1 . . . A 7 A C2 . 17436 1 68 . 1 1 7 7 A C8 C 13 139.834 0.056 . 1 . . . A 7 A C8 . 17436 1 69 . 1 1 8 8 U H1' H 1 5.702 0.127 . 1 . . . A 8 U H1' . 17436 1 70 . 1 1 8 8 U H2' H 1 4.289 0.002 . 1 . . . A 8 U H2' . 17436 1 71 . 1 1 8 8 U H3' H 1 4.575 0.037 . 1 . . . A 8 U H3' . 17436 1 72 . 1 1 8 8 U H4' H 1 4.421 0.004 . 1 . . . A 8 U H4' . 17436 1 73 . 1 1 8 8 U H5 H 1 5.183 0.063 . 1 . . . A 8 U H5 . 17436 1 74 . 1 1 8 8 U H5' H 1 4.097 0.005 . 2 . . . A 8 U H5' . 17436 1 75 . 1 1 8 8 U H6 H 1 7.464 0.062 . 1 . . . A 8 U H6 . 17436 1 76 . 1 1 8 8 U C1' C 13 92.689 0.000 . 1 . . . A 8 U C1' . 17436 1 77 . 1 1 8 8 U C5 C 13 104.109 0.019 . 1 . . . A 8 U C5 . 17436 1 78 . 1 1 8 8 U C6 C 13 141.773 0.094 . 1 . . . A 8 U C6 . 17436 1 79 . 1 1 9 9 C H1' H 1 5.489 0.026 . 1 . . . A 9 C H1' . 17436 1 80 . 1 1 9 9 C H2' H 1 4.472 0.010 . 1 . . . A 9 C H2' . 17436 1 81 . 1 1 9 9 C H3' H 1 4.569 0.001 . 1 . . . A 9 C H3' . 17436 1 82 . 1 1 9 9 C H4' H 1 4.348 0.001 . 1 . . . A 9 C H4' . 17436 1 83 . 1 1 9 9 C H5 H 1 5.937 0.035 . 1 . . . A 9 C H5 . 17436 1 84 . 1 1 9 9 C H6 H 1 7.913 0.014 . 1 . . . A 9 C H6 . 17436 1 85 . 1 1 9 9 C H41 H 1 7.051 0.000 . 2 . . . A 9 C H41 . 17436 1 86 . 1 1 9 9 C C1' C 13 94.836 0.007 . 1 . . . A 9 C C1' . 17436 1 87 . 1 1 9 9 C C5 C 13 98.977 0.039 . 1 . . . A 9 C C5 . 17436 1 88 . 1 1 10 10 U H1' H 1 5.469 0.025 . 1 . . . A 10 U H1' . 17436 1 89 . 1 1 10 10 U H2' H 1 4.585 0.013 . 1 . . . A 10 U H2' . 17436 1 90 . 1 1 10 10 U H3 H 1 13.384 0.002 . 1 . . . A 10 U H3 . 17436 1 91 . 1 1 10 10 U H4' H 1 4.361 0.014 . 1 . . . A 10 U H4' . 17436 1 92 . 1 1 10 10 U H5 H 1 5.436 0.036 . 1 . . . A 10 U H5 . 17436 1 93 . 1 1 10 10 U H5' H 1 4.142 0.002 . 2 . . . A 10 U H5' . 17436 1 94 . 1 1 10 10 U H5'' H 1 4.509 0.000 . 2 . . . A 10 U H5'' . 17436 1 95 . 1 1 10 10 U H6 H 1 7.868 0.005 . 1 . . . A 10 U H6 . 17436 1 96 . 1 1 10 10 U C1' C 13 93.899 0.031 . 1 . . . A 10 U C1' . 17436 1 97 . 1 1 10 10 U C5 C 13 103.872 0.102 . 1 . . . A 10 U C5 . 17436 1 98 . 1 1 11 11 G H1 H 1 12.053 0.003 . 1 . . . A 11 G H1 . 17436 1 99 . 1 1 11 11 G H1' H 1 5.750 0.028 . 1 . . . A 11 G H1' . 17436 1 100 . 1 1 11 11 G H2' H 1 4.575 0.007 . 1 . . . A 11 G H2' . 17436 1 101 . 1 1 11 11 G H8 H 1 7.699 0.026 . 1 . . . A 11 G H8 . 17436 1 102 . 1 1 11 11 G H21 H 1 7.748 0.000 . 2 . . . A 11 G H21 . 17436 1 103 . 1 1 11 11 G C1' C 13 92.747 0.036 . 1 . . . A 11 G C1' . 17436 1 104 . 1 1 11 11 G C8 C 13 136.942 0.013 . 1 . . . A 11 G C8 . 17436 1 105 . 1 1 12 12 G H1 H 1 13.274 0.004 . 1 . . . A 12 G H1 . 17436 1 106 . 1 1 12 12 G H1' H 1 5.650 0.024 . 1 . . . A 12 G H1' . 17436 1 107 . 1 1 12 12 G H2' H 1 4.440 0.001 . 1 . . . A 12 G H2' . 17436 1 108 . 1 1 12 12 G H4' H 1 4.402 0.000 . 1 . . . A 12 G H4' . 17436 1 109 . 1 1 12 12 G H5'' H 1 4.067 0.002 . 2 . . . A 12 G H5'' . 17436 1 110 . 1 1 12 12 G H8 H 1 7.285 0.037 . 1 . . . A 12 G H8 . 17436 1 111 . 1 1 12 12 G H21 H 1 8.393 0.001 . 2 . . . A 12 G H21 . 17436 1 112 . 1 1 12 12 G H22 H 1 5.489 0.000 . 2 . . . A 12 G H22 . 17436 1 113 . 1 1 12 12 G C1' C 13 93.243 0.012 . 1 . . . A 12 G C1' . 17436 1 114 . 1 1 12 12 G C8 C 13 136.502 0.046 . 1 . . . A 12 G C8 . 17436 1 115 . 1 1 13 13 C H1' H 1 5.486 0.012 . 1 . . . A 13 C H1' . 17436 1 116 . 1 1 13 13 C H2' H 1 4.410 0.013 . 1 . . . A 13 C H2' . 17436 1 117 . 1 1 13 13 C H5 H 1 5.170 0.016 . 1 . . . A 13 C H5 . 17436 1 118 . 1 1 13 13 C H6 H 1 7.584 0.012 . 1 . . . A 13 C H6 . 17436 1 119 . 1 1 13 13 C H41 H 1 6.885 0.002 . 2 . . . A 13 C H41 . 17436 1 120 . 1 1 13 13 C H42 H 1 8.586 0.002 . 2 . . . A 13 C H42 . 17436 1 121 . 1 1 14 14 C H1' H 1 5.495 0.002 . 1 . . . A 14 C H1' . 17436 1 122 . 1 1 14 14 C H2' H 1 4.422 0.001 . 1 . . . A 14 C H2' . 17436 1 123 . 1 1 14 14 C H5 H 1 5.514 0.017 . 1 . . . A 14 C H5 . 17436 1 124 . 1 1 14 14 C H6 H 1 7.733 0.006 . 1 . . . A 14 C H6 . 17436 1 125 . 1 1 14 14 C H41 H 1 6.925 0.003 . 2 . . . A 14 C H41 . 17436 1 126 . 1 1 14 14 C H42 H 1 8.551 0.003 . 2 . . . A 14 C H42 . 17436 1 127 . 1 1 15 15 U H1' H 1 5.527 0.002 . 1 . . . A 15 U H1' . 17436 1 128 . 1 1 15 15 U H2' H 1 4.446 0.014 . 1 . . . A 15 U H2' . 17436 1 129 . 1 1 15 15 U H3 H 1 13.934 0.002 . 1 . . . A 15 U H3 . 17436 1 130 . 1 1 15 15 U H5 H 1 5.414 0.026 . 1 . . . A 15 U H5 . 17436 1 131 . 1 1 15 15 U H6 H 1 7.922 0.002 . 1 . . . A 15 U H6 . 17436 1 132 . 1 1 16 16 U H1' H 1 5.631 0.007 . 1 . . . A 16 U H1' . 17436 1 133 . 1 1 16 16 U H2' H 1 4.435 0.026 . 1 . . . A 16 U H2' . 17436 1 134 . 1 1 16 16 U H3 H 1 13.714 0.002 . 1 . . . A 16 U H3 . 17436 1 135 . 1 1 16 16 U H5 H 1 5.568 0.042 . 1 . . . A 16 U H5 . 17436 1 136 . 1 1 16 16 U H6 H 1 8.057 0.011 . 1 . . . A 16 U H6 . 17436 1 137 . 1 1 17 17 C H1' H 1 5.500 0.006 . 1 . . . A 17 C H1' . 17436 1 138 . 1 1 17 17 C H2' H 1 4.237 0.001 . 1 . . . A 17 C H2' . 17436 1 139 . 1 1 17 17 C H5 H 1 5.601 0.005 . 1 . . . A 17 C H5 . 17436 1 140 . 1 1 17 17 C H6 H 1 7.890 0.004 . 1 . . . A 17 C H6 . 17436 1 141 . 1 1 17 17 C H41 H 1 6.958 0.000 . 2 . . . A 17 C H41 . 17436 1 142 . 1 1 17 17 C H42 H 1 8.308 0.001 . 2 . . . A 17 C H42 . 17436 1 143 . 1 1 18 18 C H1' H 1 5.394 0.026 . 1 . . . A 18 C H1' . 17436 1 144 . 1 1 18 18 C H2' H 1 4.307 0.005 . 1 . . . A 18 C H2' . 17436 1 145 . 1 1 18 18 C H3' H 1 4.457 0.002 . 1 . . . A 18 C H3' . 17436 1 146 . 1 1 18 18 C H4' H 1 4.361 0.003 . 1 . . . A 18 C H4' . 17436 1 147 . 1 1 18 18 C H5 H 1 5.365 0.028 . 1 . . . A 18 C H5 . 17436 1 148 . 1 1 18 18 C H5' H 1 4.552 0.005 . 2 . . . A 18 C H5' . 17436 1 149 . 1 1 18 18 C H5'' H 1 4.046 0.002 . 2 . . . A 18 C H5'' . 17436 1 150 . 1 1 18 18 C H6 H 1 7.754 0.009 . 1 . . . A 18 C H6 . 17436 1 151 . 1 1 18 18 C H41 H 1 6.828 0.005 . 2 . . . A 18 C H41 . 17436 1 152 . 1 1 18 18 C H42 H 1 8.345 0.000 . 2 . . . A 18 C H42 . 17436 1 153 . 1 1 18 18 C C1' C 13 94.362 0.052 . 1 . . . A 18 C C1' . 17436 1 154 . 1 1 18 18 C C5 C 13 97.733 0.047 . 1 . . . A 18 C C5 . 17436 1 155 . 1 1 19 19 C H1' H 1 5.456 0.029 . 1 . . . A 19 C H1' . 17436 1 156 . 1 1 19 19 C H2' H 1 4.590 0.023 . 1 . . . A 19 C H2' . 17436 1 157 . 1 1 19 19 C H3' H 1 4.392 0.003 . 1 . . . A 19 C H3' . 17436 1 158 . 1 1 19 19 C H4' H 1 4.373 0.000 . 1 . . . A 19 C H4' . 17436 1 159 . 1 1 19 19 C H5 H 1 5.207 0.034 . 1 . . . A 19 C H5 . 17436 1 160 . 1 1 19 19 C H6 H 1 7.551 0.019 . 1 . . . A 19 C H6 . 17436 1 161 . 1 1 19 19 C H41 H 1 6.798 0.000 . 2 . . . A 19 C H41 . 17436 1 162 . 1 1 19 19 C H42 H 1 8.334 0.000 . 2 . . . A 19 C H42 . 17436 1 163 . 1 1 19 19 C C1' C 13 94.240 0.006 . 1 . . . A 19 C C1' . 17436 1 164 . 1 1 19 19 C C5 C 13 97.848 0.091 . 1 . . . A 19 C C5 . 17436 1 165 . 1 1 20 20 A H1' H 1 5.762 0.027 . 1 . . . A 20 A H1' . 17436 1 166 . 1 1 20 20 A H2 H 1 7.676 0.052 . 1 . . . A 20 A H2 . 17436 1 167 . 1 1 20 20 A H2' H 1 4.442 0.008 . 1 . . . A 20 A H2' . 17436 1 168 . 1 1 20 20 A H3' H 1 4.525 0.049 . 1 . . . A 20 A H3' . 17436 1 169 . 1 1 20 20 A H4' H 1 4.427 0.000 . 1 . . . A 20 A H4' . 17436 1 170 . 1 1 20 20 A H8 H 1 8.051 0.039 . 1 . . . A 20 A H8 . 17436 1 171 . 1 1 20 20 A C2 C 13 153.832 0.300 . 1 . . . A 20 A C2 . 17436 1 172 . 1 1 20 20 A C8 C 13 140.739 0.132 . 1 . . . A 20 A C8 . 17436 1 173 . 1 1 21 21 C H1' H 1 5.596 0.039 . 1 . . . A 21 C H1' . 17436 1 174 . 1 1 21 21 C H2' H 1 4.069 0.030 . 1 . . . A 21 C H2' . 17436 1 175 . 1 1 21 21 C H3' H 1 4.303 0.017 . 1 . . . A 21 C H3' . 17436 1 176 . 1 1 21 21 C H4' H 1 3.857 0.172 . 1 . . . A 21 C H4' . 17436 1 177 . 1 1 21 21 C H5 H 1 5.493 0.034 . 1 . . . A 21 C H5 . 17436 1 178 . 1 1 21 21 C H5' H 1 3.825 0.009 . 2 . . . A 21 C H5' . 17436 1 179 . 1 1 21 21 C H5'' H 1 3.777 0.027 . 2 . . . A 21 C H5'' . 17436 1 180 . 1 1 21 21 C H6 H 1 7.523 0.048 . 1 . . . A 21 C H6 . 17436 1 181 . 1 1 21 21 C C1' C 13 90.979 0.193 . 1 . . . A 21 C C1' . 17436 1 182 . 1 1 21 21 C C6 C 13 143.473 0.166 . 1 . . . A 21 C C6 . 17436 1 183 . 1 1 22 22 A H1' H 1 5.794 0.027 . 1 . . . A 22 A H1' . 17436 1 184 . 1 1 22 22 A H2 H 1 8.003 0.045 . 1 . . . A 22 A H2 . 17436 1 185 . 1 1 22 22 A H2' H 1 4.537 0.020 . 1 . . . A 22 A H2' . 17436 1 186 . 1 1 22 22 A H3' H 1 4.642 0.073 . 1 . . . A 22 A H3' . 17436 1 187 . 1 1 22 22 A H4' H 1 4.351 0.015 . 1 . . . A 22 A H4' . 17436 1 188 . 1 1 22 22 A H5' H 1 3.886 0.001 . 2 . . . A 22 A H5' . 17436 1 189 . 1 1 22 22 A H5'' H 1 3.834 0.002 . 2 . . . A 22 A H5'' . 17436 1 190 . 1 1 22 22 A H8 H 1 8.109 0.038 . 1 . . . A 22 A H8 . 17436 1 191 . 1 1 22 22 A C1' C 13 90.875 0.174 . 1 . . . A 22 A C1' . 17436 1 192 . 1 1 22 22 A C2 C 13 155.347 0.061 . 1 . . . A 22 A C2 . 17436 1 193 . 1 1 22 22 A C8 C 13 142.086 0.021 . 1 . . . A 22 A C8 . 17436 1 194 . 1 1 23 23 A H1' H 1 6.088 0.034 . 1 . . . A 23 A H1' . 17436 1 195 . 1 1 23 23 A H2 H 1 8.101 0.032 . 1 . . . A 23 A H2 . 17436 1 196 . 1 1 23 23 A H2' H 1 4.797 0.014 . 1 . . . A 23 A H2' . 17436 1 197 . 1 1 23 23 A H3' H 1 4.928 0.029 . 1 . . . A 23 A H3' . 17436 1 198 . 1 1 23 23 A H4' H 1 4.574 0.016 . 1 . . . A 23 A H4' . 17436 1 199 . 1 1 23 23 A H5' H 1 4.321 0.016 . 2 . . . A 23 A H5' . 17436 1 200 . 1 1 23 23 A H8 H 1 8.371 0.036 . 1 . . . A 23 A H8 . 17436 1 201 . 1 1 23 23 A C1' C 13 91.098 0.068 . 1 . . . A 23 A C1' . 17436 1 202 . 1 1 23 23 A C2 C 13 155.642 0.012 . 1 . . . A 23 A C2 . 17436 1 203 . 1 1 23 23 A C8 C 13 142.452 0.008 . 1 . . . A 23 A C8 . 17436 1 204 . 1 1 24 24 G H1 H 1 12.088 0.001 . 1 . . . A 24 G H1 . 17436 1 205 . 1 1 24 24 G H1' H 1 4.984 0.099 . 1 . . . A 24 G H1' . 17436 1 206 . 1 1 24 24 G H2' H 1 4.571 0.009 . 1 . . . A 24 G H2' . 17436 1 207 . 1 1 24 24 G H3' H 1 4.421 0.125 . 1 . . . A 24 G H3' . 17436 1 208 . 1 1 24 24 G H4' H 1 4.470 0.014 . 1 . . . A 24 G H4' . 17436 1 209 . 1 1 24 24 G H5' H 1 4.388 0.000 . 2 . . . A 24 G H5' . 17436 1 210 . 1 1 24 24 G H8 H 1 7.744 0.046 . 1 . . . A 24 G H8 . 17436 1 211 . 1 1 24 24 G H21 H 1 7.947 0.000 . 2 . . . A 24 G H21 . 17436 1 212 . 1 1 24 24 G C8 C 13 137.903 0.068 . 1 . . . A 24 G C8 . 17436 1 213 . 1 1 25 25 G H1 H 1 12.482 0.003 . 1 . . . A 25 G H1 . 17436 1 214 . 1 1 25 25 G H1' H 1 5.793 0.009 . 1 . . . A 25 G H1' . 17436 1 215 . 1 1 25 25 G H2' H 1 4.571 0.072 . 1 . . . A 25 G H2' . 17436 1 216 . 1 1 25 25 G H3' H 1 4.499 0.062 . 1 . . . A 25 G H3' . 17436 1 217 . 1 1 25 25 G H4' H 1 4.492 0.167 . 1 . . . A 25 G H4' . 17436 1 218 . 1 1 25 25 G H5'' H 1 4.068 0.002 . 2 . . . A 25 G H5'' . 17436 1 219 . 1 1 25 25 G H8 H 1 7.244 0.040 . 1 . . . A 25 G H8 . 17436 1 220 . 1 1 25 25 G H21 H 1 7.947 0.000 . 2 . . . A 25 G H21 . 17436 1 221 . 1 1 25 25 G H22 H 1 5.906 0.000 . 2 . . . A 25 G H22 . 17436 1 222 . 1 1 25 25 G C8 C 13 136.703 0.074 . 1 . . . A 25 G C8 . 17436 1 223 . 1 1 26 26 G H1 H 1 12.150 0.002 . 1 . . . A 26 G H1 . 17436 1 224 . 1 1 26 26 G H1' H 1 5.733 0.005 . 1 . . . A 26 G H1' . 17436 1 225 . 1 1 26 26 G H2' H 1 4.589 0.003 . 1 . . . A 26 G H2' . 17436 1 226 . 1 1 26 26 G H3' H 1 4.454 0.000 . 1 . . . A 26 G H3' . 17436 1 227 . 1 1 26 26 G H8 H 1 7.108 0.046 . 1 . . . A 26 G H8 . 17436 1 228 . 1 1 26 26 G H21 H 1 7.936 0.000 . 2 . . . A 26 G H21 . 17436 1 229 . 1 1 26 26 G C8 C 13 136.508 0.061 . 1 . . . A 26 G C8 . 17436 1 230 . 1 1 27 27 A H1' H 1 5.889 0.002 . 1 . . . A 27 A H1' . 17436 1 231 . 1 1 27 27 A H2 H 1 7.097 0.014 . 1 . . . A 27 A H2 . 17436 1 232 . 1 1 27 27 A H2' H 1 4.602 0.005 . 1 . . . A 27 A H2' . 17436 1 233 . 1 1 27 27 A H3' H 1 4.525 0.007 . 1 . . . A 27 A H3' . 17436 1 234 . 1 1 27 27 A H4' H 1 4.489 0.001 . 1 . . . A 27 A H4' . 17436 1 235 . 1 1 27 27 A H5' H 1 4.096 0.000 . 2 . . . A 27 A H5' . 17436 1 236 . 1 1 27 27 A H8 H 1 7.598 0.011 . 1 . . . A 27 A H8 . 17436 1 237 . 1 1 27 27 A H61 H 1 7.806 0.000 . 2 . . . A 27 A H61 . 17436 1 238 . 1 1 27 27 A H62 H 1 6.542 0.000 . 2 . . . A 27 A H62 . 17436 1 239 . 1 1 28 28 A H1' H 1 5.858 0.006 . 1 . . . A 28 A H1' . 17436 1 240 . 1 1 28 28 A H2 H 1 7.445 0.011 . 1 . . . A 28 A H2 . 17436 1 241 . 1 1 28 28 A H2' H 1 4.596 0.014 . 1 . . . A 28 A H2' . 17436 1 242 . 1 1 28 28 A H3' H 1 4.549 0.011 . 1 . . . A 28 A H3' . 17436 1 243 . 1 1 28 28 A H4' H 1 4.473 0.001 . 1 . . . A 28 A H4' . 17436 1 244 . 1 1 28 28 A H5' H 1 4.096 0.000 . 2 . . . A 28 A H5' . 17436 1 245 . 1 1 28 28 A H8 H 1 7.604 0.009 . 1 . . . A 28 A H8 . 17436 1 246 . 1 1 28 28 A H61 H 1 7.936 0.003 . 2 . . . A 28 A H61 . 17436 1 247 . 1 1 28 28 A H62 H 1 6.556 0.001 . 2 . . . A 28 A H62 . 17436 1 248 . 1 1 29 29 G H1 H 1 12.933 0.001 . 1 . . . A 29 G H1 . 17436 1 249 . 1 1 29 29 G H1' H 1 5.568 0.028 . 1 . . . A 29 G H1' . 17436 1 250 . 1 1 29 29 G H2' H 1 4.511 0.007 . 1 . . . A 29 G H2' . 17436 1 251 . 1 1 29 29 G H3' H 1 4.393 0.008 . 1 . . . A 29 G H3' . 17436 1 252 . 1 1 29 29 G H4' H 1 4.436 0.003 . 1 . . . A 29 G H4' . 17436 1 253 . 1 1 29 29 G H5'' H 1 4.026 0.001 . 2 . . . A 29 G H5'' . 17436 1 254 . 1 1 29 29 G H8 H 1 7.046 0.034 . 1 . . . A 29 G H8 . 17436 1 255 . 1 1 29 29 G H21 H 1 8.350 0.016 . 2 . . . A 29 G H21 . 17436 1 256 . 1 1 29 29 G H22 H 1 6.111 0.003 . 2 . . . A 29 G H22 . 17436 1 257 . 1 1 29 29 G C1' C 13 92.887 0.025 . 1 . . . A 29 G C1' . 17436 1 258 . 1 1 29 29 G C8 C 13 136.154 0.034 . 1 . . . A 29 G C8 . 17436 1 259 . 1 1 30 30 G H1 H 1 13.306 0.002 . 1 . . . A 30 G H1 . 17436 1 260 . 1 1 30 30 G H1' H 1 5.719 0.017 . 1 . . . A 30 G H1' . 17436 1 261 . 1 1 30 30 G H2' H 1 4.489 0.008 . 1 . . . A 30 G H2' . 17436 1 262 . 1 1 30 30 G H3' H 1 4.434 0.001 . 1 . . . A 30 G H3' . 17436 1 263 . 1 1 30 30 G H4' H 1 4.407 0.002 . 1 . . . A 30 G H4' . 17436 1 264 . 1 1 30 30 G H5' H 1 4.033 0.002 . 2 . . . A 30 G H5' . 17436 1 265 . 1 1 30 30 G H8 H 1 7.204 0.035 . 1 . . . A 30 G H8 . 17436 1 266 . 1 1 30 30 G H21 H 1 8.401 0.006 . 2 . . . A 30 G H21 . 17436 1 267 . 1 1 30 30 G H22 H 1 5.499 0.000 . 2 . . . A 30 G H22 . 17436 1 268 . 1 1 30 30 G C8 C 13 136.420 0.025 . 1 . . . A 30 G C8 . 17436 1 269 . 1 1 31 31 C H1' H 1 5.504 0.009 . 1 . . . A 31 C H1' . 17436 1 270 . 1 1 31 31 C H2' H 1 4.415 0.010 . 1 . . . A 31 C H2' . 17436 1 271 . 1 1 31 31 C H5 H 1 5.170 0.018 . 1 . . . A 31 C H5 . 17436 1 272 . 1 1 31 31 C H6 H 1 7.574 0.008 . 1 . . . A 31 C H6 . 17436 1 273 . 1 1 31 31 C H41 H 1 6.871 0.004 . 2 . . . A 31 C H41 . 17436 1 274 . 1 1 31 31 C H42 H 1 8.575 0.004 . 2 . . . A 31 C H42 . 17436 1 275 . 1 1 32 32 C H1' H 1 5.436 0.037 . 1 . . . A 32 C H1' . 17436 1 276 . 1 1 32 32 C H2' H 1 4.515 0.008 . 1 . . . A 32 C H2' . 17436 1 277 . 1 1 32 32 C H3' H 1 4.504 0.000 . 1 . . . A 32 C H3' . 17436 1 278 . 1 1 32 32 C H4' H 1 4.399 0.001 . 1 . . . A 32 C H4' . 17436 1 279 . 1 1 32 32 C H5 H 1 5.494 0.012 . 1 . . . A 32 C H5 . 17436 1 280 . 1 1 32 32 C H6 H 1 7.685 0.024 . 1 . . . A 32 C H6 . 17436 1 281 . 1 1 32 32 C H41 H 1 6.877 0.000 . 2 . . . A 32 C H41 . 17436 1 282 . 1 1 32 32 C H42 H 1 8.396 0.002 . 2 . . . A 32 C H42 . 17436 1 283 . 1 1 32 32 C C1' C 13 94.408 0.111 . 1 . . . A 32 C C1' . 17436 1 284 . 1 1 32 32 C C6 C 13 142.694 0.005 . 1 . . . A 32 C C6 . 17436 1 285 . 1 1 33 33 A H1' H 1 5.861 0.017 . 1 . . . A 33 A H1' . 17436 1 286 . 1 1 33 33 A H2 H 1 6.979 0.049 . 1 . . . A 33 A H2 . 17436 1 287 . 1 1 33 33 A H2' H 1 4.626 0.024 . 1 . . . A 33 A H2' . 17436 1 288 . 1 1 33 33 A H3' H 1 4.517 0.008 . 1 . . . A 33 A H3' . 17436 1 289 . 1 1 33 33 A H4' H 1 4.453 0.000 . 1 . . . A 33 A H4' . 17436 1 290 . 1 1 33 33 A H5' H 1 4.116 0.001 . 2 . . . A 33 A H5' . 17436 1 291 . 1 1 33 33 A H8 H 1 7.976 0.040 . 1 . . . A 33 A H8 . 17436 1 292 . 1 1 33 33 A H61 H 1 7.710 0.001 . 2 . . . A 33 A H61 . 17436 1 293 . 1 1 33 33 A H62 H 1 6.348 0.023 . 2 . . . A 33 A H62 . 17436 1 294 . 1 1 33 33 A C2 C 13 152.936 0.079 . 1 . . . A 33 A C2 . 17436 1 295 . 1 1 33 33 A C8 C 13 139.948 0.032 . 1 . . . A 33 A C8 . 17436 1 296 . 1 1 34 34 G H1 H 1 12.869 0.001 . 1 . . . A 34 G H1 . 17436 1 297 . 1 1 34 34 G H1' H 1 5.445 0.037 . 1 . . . A 34 G H1' . 17436 1 298 . 1 1 34 34 G H2' H 1 4.355 0.006 . 1 . . . A 34 G H2' . 17436 1 299 . 1 1 34 34 G H3' H 1 4.294 0.017 . 1 . . . A 34 G H3' . 17436 1 300 . 1 1 34 34 G H4' H 1 4.220 0.000 . 1 . . . A 34 G H4' . 17436 1 301 . 1 1 34 34 G H5' H 1 3.991 0.004 . 2 . . . A 34 G H5' . 17436 1 302 . 1 1 34 34 G H8 H 1 6.993 0.031 . 1 . . . A 34 G H8 . 17436 1 303 . 1 1 34 34 G H21 H 1 8.400 0.000 . 2 . . . A 34 G H21 . 17436 1 304 . 1 1 34 34 G H22 H 1 5.956 0.000 . 2 . . . A 34 G H22 . 17436 1 305 . 1 1 34 34 G C1' C 13 92.680 0.047 . 1 . . . A 34 G C1' . 17436 1 306 . 1 1 35 35 G H1 H 1 10.571 0.000 . 1 . . . A 35 G H1 . 17436 1 307 . 1 1 35 35 G H1' H 1 5.462 0.043 . 1 . . . A 35 G H1' . 17436 1 308 . 1 1 35 35 G H2' H 1 4.159 0.040 . 1 . . . A 35 G H2' . 17436 1 309 . 1 1 35 35 G H3' H 1 4.296 0.098 . 1 . . . A 35 G H3' . 17436 1 310 . 1 1 35 35 G H4' H 1 4.199 0.001 . 1 . . . A 35 G H4' . 17436 1 311 . 1 1 35 35 G H5' H 1 3.933 0.012 . 2 . . . A 35 G H5' . 17436 1 312 . 1 1 35 35 G H8 H 1 7.213 0.073 . 1 . . . A 35 G H8 . 17436 1 313 . 1 1 35 35 G C1' C 13 91.837 0.046 . 1 . . . A 35 G C1' . 17436 1 314 . 1 1 35 35 G C8 C 13 137.860 0.033 . 1 . . . A 35 G C8 . 17436 1 315 . 1 1 36 36 G H1 H 1 10.542 0.000 . 1 . . . A 36 G H1 . 17436 1 316 . 1 1 36 36 G H1' H 1 5.433 0.107 . 1 . . . A 36 G H1' . 17436 1 317 . 1 1 36 36 G H2' H 1 4.541 0.091 . 1 . . . A 36 G H2' . 17436 1 318 . 1 1 36 36 G H3' H 1 4.457 0.148 . 1 . . . A 36 G H3' . 17436 1 319 . 1 1 36 36 G H4' H 1 4.466 0.192 . 1 . . . A 36 G H4' . 17436 1 320 . 1 1 36 36 G H5' H 1 4.090 0.018 . 2 . . . A 36 G H5' . 17436 1 321 . 1 1 36 36 G H5'' H 1 3.992 0.023 . 2 . . . A 36 G H5'' . 17436 1 322 . 1 1 36 36 G H8 H 1 7.626 0.064 . 1 . . . A 36 G H8 . 17436 1 323 . 1 1 36 36 G C1' C 13 89.802 0.011 . 1 . . . A 36 G C1' . 17436 1 324 . 1 1 36 36 G C8 C 13 139.984 0.050 . 1 . . . A 36 G C8 . 17436 1 325 . 1 1 37 37 A H1' H 1 5.862 0.044 . 1 . . . A 37 A H1' . 17436 1 326 . 1 1 37 37 A H2 H 1 7.903 0.047 . 1 . . . A 37 A H2 . 17436 1 327 . 1 1 37 37 A H2' H 1 4.584 0.069 . 1 . . . A 37 A H2' . 17436 1 328 . 1 1 37 37 A H3' H 1 4.620 0.068 . 1 . . . A 37 A H3' . 17436 1 329 . 1 1 37 37 A H4' H 1 4.519 0.020 . 1 . . . A 37 A H4' . 17436 1 330 . 1 1 37 37 A H5' H 1 4.209 0.025 . 2 . . . A 37 A H5' . 17436 1 331 . 1 1 37 37 A H5'' H 1 4.203 0.003 . 2 . . . A 37 A H5'' . 17436 1 332 . 1 1 37 37 A H8 H 1 8.153 0.031 . 1 . . . A 37 A H8 . 17436 1 333 . 1 1 37 37 A C1' C 13 91.179 0.029 . 1 . . . A 37 A C1' . 17436 1 334 . 1 1 37 37 A C2 C 13 155.055 0.022 . 1 . . . A 37 A C2 . 17436 1 335 . 1 1 37 37 A C8 C 13 142.215 0.069 . 1 . . . A 37 A C8 . 17436 1 336 . 1 1 38 38 A H1' H 1 5.745 0.036 . 1 . . . A 38 A H1' . 17436 1 337 . 1 1 38 38 A H2 H 1 7.999 0.038 . 1 . . . A 38 A H2 . 17436 1 338 . 1 1 38 38 A H2' H 1 4.715 0.019 . 1 . . . A 38 A H2' . 17436 1 339 . 1 1 38 38 A H3' H 1 4.708 0.014 . 1 . . . A 38 A H3' . 17436 1 340 . 1 1 38 38 A H4' H 1 4.557 0.000 . 1 . . . A 38 A H4' . 17436 1 341 . 1 1 38 38 A H5' H 1 4.234 0.002 . 2 . . . A 38 A H5' . 17436 1 342 . 1 1 38 38 A H8 H 1 8.275 0.076 . 1 . . . A 38 A H8 . 17436 1 343 . 1 1 38 38 A C1' C 13 90.739 0.016 . 1 . . . A 38 A C1' . 17436 1 344 . 1 1 38 38 A C2 C 13 155.100 0.035 . 1 . . . A 38 A C2 . 17436 1 345 . 1 1 38 38 A C8 C 13 141.199 0.032 . 1 . . . A 38 A C8 . 17436 1 346 . 1 1 39 39 U H1' H 1 5.608 0.034 . 1 . . . A 39 U H1' . 17436 1 347 . 1 1 39 39 U H2' H 1 4.495 0.005 . 1 . . . A 39 U H2' . 17436 1 348 . 1 1 39 39 U H3 H 1 14.025 0.003 . 1 . . . A 39 U H3 . 17436 1 349 . 1 1 39 39 U H3' H 1 4.431 0.005 . 1 . . . A 39 U H3' . 17436 1 350 . 1 1 39 39 U H4' H 1 4.521 0.012 . 1 . . . A 39 U H4' . 17436 1 351 . 1 1 39 39 U H5 H 1 5.142 0.053 . 1 . . . A 39 U H5 . 17436 1 352 . 1 1 39 39 U H5' H 1 4.266 0.018 . 2 . . . A 39 U H5' . 17436 1 353 . 1 1 39 39 U H6 H 1 7.688 0.024 . 1 . . . A 39 U H6 . 17436 1 354 . 1 1 39 39 U C5 C 13 103.554 0.067 . 1 . . . A 39 U C5 . 17436 1 355 . 1 1 39 39 U C6 C 13 141.442 0.011 . 1 . . . A 39 U C6 . 17436 1 356 . 1 1 40 40 C H1' H 1 5.624 0.033 . 1 . . . A 40 C H1' . 17436 1 357 . 1 1 40 40 C H2' H 1 4.363 0.002 . 1 . . . A 40 C H2' . 17436 1 358 . 1 1 40 40 C H5 H 1 5.655 0.038 . 1 . . . A 40 C H5 . 17436 1 359 . 1 1 40 40 C H6 H 1 7.885 0.006 . 1 . . . A 40 C H6 . 17436 1 360 . 1 1 40 40 C H41 H 1 6.990 0.002 . 2 . . . A 40 C H41 . 17436 1 361 . 1 1 40 40 C H42 H 1 8.385 0.004 . 2 . . . A 40 C H42 . 17436 1 362 . 1 1 40 40 C C1' C 13 94.527 0.070 . 1 . . . A 40 C C1' . 17436 1 363 . 1 1 40 40 C C5 C 13 98.020 0.054 . 1 . . . A 40 C C5 . 17436 1 364 . 1 1 41 41 U H1' H 1 5.519 0.002 . 1 . . . A 41 U H1' . 17436 1 365 . 1 1 41 41 U H2' H 1 4.447 0.008 . 1 . . . A 41 U H2' . 17436 1 366 . 1 1 41 41 U H3 H 1 13.900 0.002 . 1 . . . A 41 U H3 . 17436 1 367 . 1 1 41 41 U H5 H 1 5.394 0.012 . 1 . . . A 41 U H5 . 17436 1 368 . 1 1 41 41 U H6 H 1 7.911 0.002 . 1 . . . A 41 U H6 . 17436 1 369 . 1 1 42 42 U H1' H 1 5.632 0.008 . 1 . . . A 42 U H1' . 17436 1 370 . 1 1 42 42 U H2' H 1 4.472 0.060 . 1 . . . A 42 U H2' . 17436 1 371 . 1 1 42 42 U H3 H 1 13.701 0.003 . 1 . . . A 42 U H3 . 17436 1 372 . 1 1 42 42 U H3' H 1 4.426 0.000 . 1 . . . A 42 U H3' . 17436 1 373 . 1 1 42 42 U H4' H 1 4.459 0.000 . 1 . . . A 42 U H4' . 17436 1 374 . 1 1 42 42 U H5 H 1 5.572 0.012 . 1 . . . A 42 U H5 . 17436 1 375 . 1 1 42 42 U H6 H 1 8.038 0.005 . 1 . . . A 42 U H6 . 17436 1 376 . 1 1 43 43 C H1' H 1 5.502 0.012 . 1 . . . A 43 C H1' . 17436 1 377 . 1 1 43 43 C H2' H 1 4.274 0.003 . 1 . . . A 43 C H2' . 17436 1 378 . 1 1 43 43 C H5 H 1 5.614 0.007 . 1 . . . A 43 C H5 . 17436 1 379 . 1 1 43 43 C H6 H 1 7.887 0.004 . 1 . . . A 43 C H6 . 17436 1 380 . 1 1 43 43 C H41 H 1 6.965 0.000 . 2 . . . A 43 C H41 . 17436 1 381 . 1 1 43 43 C H42 H 1 8.313 0.000 . 2 . . . A 43 C H42 . 17436 1 382 . 1 1 44 44 C H1' H 1 5.423 0.038 . 1 . . . A 44 C H1' . 17436 1 383 . 1 1 44 44 C H2' H 1 4.216 0.000 . 1 . . . A 44 C H2' . 17436 1 384 . 1 1 44 44 C H5 H 1 5.427 0.048 . 1 . . . A 44 C H5 . 17436 1 385 . 1 1 44 44 C H6 H 1 7.775 0.005 . 1 . . . A 44 C H6 . 17436 1 386 . 1 1 44 44 C H41 H 1 6.918 0.000 . 2 . . . A 44 C H41 . 17436 1 387 . 1 1 44 44 C H42 H 1 8.404 0.000 . 2 . . . A 44 C H42 . 17436 1 388 . 1 1 44 44 C C1' C 13 94.679 0.018 . 1 . . . A 44 C C1' . 17436 1 389 . 1 1 44 44 C C5 C 13 97.735 0.051 . 1 . . . A 44 C C5 . 17436 1 390 . 1 1 45 45 C H1' H 1 5.734 0.043 . 1 . . . A 45 C H1' . 17436 1 391 . 1 1 45 45 C H2' H 1 3.982 0.011 . 1 . . . A 45 C H2' . 17436 1 392 . 1 1 45 45 C H5 H 1 5.456 0.009 . 1 . . . A 45 C H5 . 17436 1 393 . 1 1 45 45 C H6 H 1 7.652 0.023 . 1 . . . A 45 C H6 . 17436 1 394 . 1 1 45 45 C H41 H 1 6.855 0.000 . 2 . . . A 45 C H41 . 17436 1 395 . 1 1 45 45 C H42 H 1 8.392 0.000 . 2 . . . A 45 C H42 . 17436 1 396 . 1 1 45 45 C C1' C 13 93.875 0.002 . 1 . . . A 45 C C1' . 17436 1 397 . 1 1 45 45 C C6 C 13 142.374 0.031 . 1 . . . A 45 C C6 . 17436 1 398 . 2 2 1 1 L94 H2 H 1 7.831 0.009 . 1 . . . A 213 L94 Benz . 17436 1 399 . 2 2 1 1 L94 H3 H 1 7.831 0.009 . 1 . . . A 213 L94 Benz . 17436 1 400 . 2 2 1 1 L94 H5 H 1 7.831 0.009 . 1 . . . A 213 L94 Benz . 17436 1 401 . 2 2 1 1 L94 H6 H 1 7.831 0.009 . 1 . . . A 213 L94 Benz . 17436 1 402 . 2 2 1 1 L94 C2 C 13 131.404 0.000 . 1 . . . A 213 L94 BenzC . 17436 1 403 . 2 2 1 1 L94 C3 C 13 131.404 0.000 . 1 . . . A 213 L94 BenzC . 17436 1 404 . 2 2 1 1 L94 C5 C 13 131.404 0.000 . 1 . . . A 213 L94 BenzC . 17436 1 405 . 2 2 1 1 L94 C6 C 13 131.404 0.000 . 1 . . . A 213 L94 BenzC . 17436 1 406 . 2 2 1 1 L94 H131 H 1 3.550 0.007 . 1 . . . A 213 L94 Me3 . 17436 1 407 . 2 2 1 1 L94 H434 H 1 3.550 0.007 . 1 . . . A 213 L94 Me3 . 17436 1 408 . 2 2 1 1 L94 H13A H 1 3.550 0.007 . 1 . . . A 213 L94 Me3 . 17436 1 409 . 2 2 1 1 L94 H43A H 1 3.550 0.007 . 1 . . . A 213 L94 Me3 . 17436 1 410 . 2 2 1 1 L94 C31 C 13 42.768 0.000 . 1 . . . A 213 L94 Me3C . 17436 1 411 . 2 2 1 1 L94 C34 C 13 42.768 0.000 . 1 . . . A 213 L94 Me3C . 17436 1 412 . 2 2 1 1 L94 H141 H 1 2.172 0.006 . 1 . . . A 213 L94 Me4 . 17436 1 413 . 2 2 1 1 L94 H444 H 1 2.172 0.006 . 1 . . . A 213 L94 Me4 . 17436 1 414 . 2 2 1 1 L94 H14A H 1 2.172 0.006 . 1 . . . A 213 L94 Me4 . 17436 1 415 . 2 2 1 1 L94 H44A H 1 2.172 0.006 . 1 . . . A 213 L94 Me4 . 17436 1 416 . 2 2 1 1 L94 C41 C 13 25.174 0.000 . 1 . . . A 213 L94 Me4C . 17436 1 417 . 2 2 1 1 L94 C44 C 13 25.174 0.000 . 1 . . . A 213 L94 Me4C . 17436 1 418 . 2 2 1 1 L94 H151 H 1 3.243 0.007 . 1 . . . A 213 L94 Me5 . 17436 1 419 . 2 2 1 1 L94 H454 H 1 3.243 0.007 . 1 . . . A 213 L94 Me5 . 17436 1 420 . 2 2 1 1 L94 H15A H 1 3.243 0.007 . 1 . . . A 213 L94 Me5 . 17436 1 421 . 2 2 1 1 L94 H45A H 1 3.243 0.007 . 1 . . . A 213 L94 Me5 . 17436 1 422 . 2 2 1 1 L94 C51 C 13 57.580 0.000 . 1 . . . A 213 L94 Me5C . 17436 1 423 . 2 2 1 1 L94 C54 C 13 57.580 0.000 . 1 . . . A 213 L94 Me5C . 17436 1 424 . 2 2 1 1 L94 H171 H 1 2.888 0.005 . 1 . . . A 213 L94 Me6 . 17436 1 425 . 2 2 1 1 L94 H474 H 1 2.888 0.005 . 1 . . . A 213 L94 Me6 . 17436 1 426 . 2 2 1 1 L94 H17A H 1 2.888 0.005 . 1 . . . A 213 L94 Me6 . 17436 1 427 . 2 2 1 1 L94 H47A H 1 2.888 0.005 . 1 . . . A 213 L94 Me6 . 17436 1 428 . 2 2 1 1 L94 H47B H 1 2.888 0.005 . 1 . . . A 213 L94 Me6 . 17436 1 429 . 2 2 1 1 L94 H17B H 1 2.888 0.005 . 1 . . . A 213 L94 Me6 . 17436 1 430 . 2 2 1 1 L94 H181 H 1 2.888 0.005 . 1 . . . A 213 L94 Me6 . 17436 1 431 . 2 2 1 1 L94 H484 H 1 2.888 0.005 . 1 . . . A 213 L94 Me6 . 17436 1 432 . 2 2 1 1 L94 H18A H 1 2.888 0.005 . 1 . . . A 213 L94 Me6 . 17436 1 433 . 2 2 1 1 L94 H48A H 1 2.888 0.005 . 1 . . . A 213 L94 Me6 . 17436 1 434 . 2 2 1 1 L94 H18B H 1 2.888 0.005 . 1 . . . A 213 L94 Me6 . 17436 1 435 . 2 2 1 1 L94 H48B H 1 2.888 0.005 . 1 . . . A 213 L94 Me6 . 17436 1 436 . 2 2 1 1 L94 C71 C 13 45.640 0.000 . 1 . . . A 213 L94 Me6C . 17436 1 437 . 2 2 1 1 L94 C74 C 13 45.640 0.000 . 1 . . . A 213 L94 Me6C . 17436 1 438 . 2 2 1 1 L94 C81 C 13 45.640 0.000 . 1 . . . A 213 L94 Me6C . 17436 1 439 . 2 2 1 1 L94 C84 C 13 45.640 0.000 . 1 . . . A 213 L94 Me6C . 17436 1 stop_ save_