data_6756 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6756 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'magnesium ion titration' 'chemical shift mapping' 'The RNA was titrated with 0-12 mM MgCl2 and the chemical shifts plotted against the metal ion concentration. Affinity constants (log Ka values) were calculated from Levenberg-Marquardt nonlinear least-squares regression for a single binding isotherm.' 6756 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID 1 magnesium 6756 1 1 'metal ion binding' 6756 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6756 _Entry.Title ; Solution structure of domain 6 from the ai5(gamma) group II intron ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-07-29 _Entry.Accession_date 2005-07-29 _Entry.Last_release_date 2007-03-29 _Entry.Original_release_date 2007-03-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details ; NMR solution structure of a in vitro transcribed 27mer hairpin domain 6 with a single nucleotide bulge at the branch point. The internal loop of the wildtype sequence (A859 - U864 and G871 - A876) was removed in favour of better resolution of the spectra. The removal of the loop did not change the NOE pattern around the branch point. ; _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 Michele Erat . C . 6756 2 Roland Sigel . K.O. . 6756 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6756 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 143 6756 '15N chemical shifts' 11 6756 '1H chemical shifts' 235 6756 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2007-03-29 2005-07-29 original author . 6756 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID . 5962 'NMR data of the solution structure of domain 5 of ai5(gamma)' 6756 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6756 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17200997 _Citation.Full_citation . _Citation.Title ; Solution Structure of Domain 6 from a Self-Splicing Group II Intron Ribozyme: A Mg(2+) Binding Site is Located Close to the Stacked Branch Adenosine ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem. _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue 3 _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 306 _Citation.Page_last 314 _Citation.Year 2007 _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 Michele Erat . C. . 6756 1 2 Oliver Zerbe . . . 6756 1 3 Thomas Fox . . . 6756 1 4 Roland Sigel . K.O. . 6756 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'branch-point A' 6756 1 'domain 6' 6756 1 'magnesium binding sites' 6756 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6756 _Assembly.ID 1 _Assembly.Name D6short _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 8787 _Assembly.Enzyme_commission_number . _Assembly.Details 'domain 6 of the group II intron ai5(gamma) from s.cerevisiae; internal loop removed' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'single stranded RNA' 6756 1 stop_ 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 D6short 1 $D6short . . yes native no no . RNA . 6756 1 2 'MAGNESIUM (II) ION' 2 $MG . . yes native no no . 'structural MAGNESIUM' . 6756 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'group II intron branch point domain' 6756 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D6short _Entity.Sf_category entity _Entity.Sf_framecode D6short _Entity.Entry_ID 6756 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Domain 6' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details 'RNA hairpin' _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGAGCGGGGGUGUAAACCUA UCGCUCC ; _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 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8787 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; A-form helix closed by a GUAA tetraloop with a single bulged adenosine, stacked within the helix ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Domain 6' . 6756 1 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID 'RNA hairpin, A-form helix, single nucleotide bulge, tetraloop' 6756 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . G . 6756 1 2 . G . 6756 1 3 . A . 6756 1 4 . G . 6756 1 5 . C . 6756 1 6 . G . 6756 1 7 . G . 6756 1 8 . G . 6756 1 9 . G . 6756 1 10 . G . 6756 1 11 . U . 6756 1 12 . G . 6756 1 13 . U . 6756 1 14 . A . 6756 1 15 . A . 6756 1 16 . A . 6756 1 17 . C . 6756 1 18 . C . 6756 1 19 . U . 6756 1 20 . A . 6756 1 21 . U . 6756 1 22 . C . 6756 1 23 . G . 6756 1 24 . C . 6756 1 25 . U . 6756 1 26 . C . 6756 1 27 . C . 6756 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 6756 1 . G 2 2 6756 1 . A 3 3 6756 1 . G 4 4 6756 1 . C 5 5 6756 1 . G 6 6 6756 1 . G 7 7 6756 1 . G 8 8 6756 1 . G 9 9 6756 1 . G 10 10 6756 1 . U 11 11 6756 1 . G 12 12 6756 1 . U 13 13 6756 1 . A 14 14 6756 1 . A 15 15 6756 1 . A 16 16 6756 1 . C 17 17 6756 1 . C 18 18 6756 1 . U 19 19 6756 1 . A 20 20 6756 1 . U 21 21 6756 1 . C 22 22 6756 1 . G 23 23 6756 1 . C 24 24 6756 1 . U 25 25 6756 1 . C 26 26 6756 1 . C 27 27 6756 1 stop_ save_ save_MG _Entity.Sf_category entity _Entity.Sf_framecode MG _Entity.Entry_ID 6756 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name MG _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 MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 . MG . 6756 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 6756 _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 $D6short . 4932 organism no . 'Saccharomyces cerevisiae' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . mitochondria . . . . . . cox1 . . . . 6756 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 6756 _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 $D6short . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'in vitro transcription' . . 6756 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 6756 _Chem_comp.ID MG _Chem_comp.Provenance . _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _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 . _Chem_comp.Processing_site PDBJ _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 Tue Jun 14 12:24:59 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 InChI=1S/Mg/q+2 InChI InChI 1.03 6756 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 6756 MG [Mg++] SMILES CACTVS 3.341 6756 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 6756 MG [Mg+2] SMILES ACDLabs 10.04 6756 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 6756 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6756 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 6756 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6756 MG 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 MG . MG . . MG . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6756 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6756 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Domain 6' . . . 1 $D6short . . 0.6 0.4 0.8 mM 0 . . . 6756 1 2 D2O . . . . . . . 99.999 . . % . . . . 6756 1 3 KCL . . . . . . . 100 . . mM . . . . 6756 1 4 EDTA . . . . . . . 10 . . uM . . . . 6756 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6756 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Domain 6' . . . 1 $D6short . . 0.6 0.4 0.8 mM 0 . . . 6756 2 2 D2O . . . . . . . 10 . . % . . . . 6756 2 3 H2O . . . . . . . 90 . . % . . . . 6756 2 4 KCL . . . . . . . 100 . . mM . . . . 6756 2 5 EDTA . . . . . . . 10 . . uM . . . . 6756 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6756 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Domain 6' '[U-13C; U-15N]' . . 1 $D6short . . 0.6 0.4 0.8 mM 0 . . . 6756 3 2 D2O . . . . . . . 99.999 . . % . . . . 6756 3 3 KCL . . . . . . . 100 . . mM . . . . 6756 3 4 EDTA . . . . . . . 10 . . uM . . . . 6756 3 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6756 _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' 1.1 0 M 6756 1 pH 6.8 0.1 pH 6756 1 temperature 303 0.0 K 6756 1 stop_ save_ save_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_2 _Sample_condition_list.Entry_ID 6756 _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' 1.1 0 M 6756 2 pH 6.8 0.1 pH 6756 2 temperature 275 0.0 K 6756 2 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 6756 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 6756 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6756 _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 1H1H Noesy in D2O and H2O' no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6756 1 2 '2D 1H1H Tocsy' no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6756 1 3 '13C1H HSQC' no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6756 1 4 '15N1H HSQC' no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6756 1 5 HCCH-Tocsy no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6756 1 6 HCCH-Cosy no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6756 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6756 _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 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6756 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6756 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6756 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6756 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 . NOESY 1 $sample_1 isotropic 6756 1 . TOCSY 1 $sample_1 isotropic 6756 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 H8 H 1 8.158 0.005 . 1 . . . . 1 G H8 . 6756 1 2 . 1 1 1 1 G H1 H 1 12.82 0.005 . 1 . . . . 1 G H1 . 6756 1 3 . 1 1 1 1 G H1' H 1 5.858 0.005 . 1 . . . . 1 G H1' . 6756 1 4 . 1 1 1 1 G H2' H 1 4.957 0.005 . 1 . . . . 1 G H2' . 6756 1 5 . 1 1 1 1 G H3' H 1 4.59 0.005 . 1 . . . . 1 G H3' . 6756 1 6 . 1 1 1 1 G H4' H 1 4.72 0.005 . 1 . . . . 1 G H4' . 6756 1 7 . 1 1 1 1 G H5' H 1 4.47 0.005 . 1 . . . . 1 G H5' . 6756 1 8 . 1 1 1 1 G H5'' H 1 4.302 0.005 . 1 . . . . 1 G H5'' . 6756 1 9 . 1 1 1 1 G H22 H 1 6.384 0.005 . 1 . . . . 1 G H22 . 6756 1 10 . 1 1 1 1 G C8 C 13 136.7 0.05 . 1 . . . . 1 G C8 . 6756 1 11 . 1 1 1 1 G C1' C 13 90.9 0.05 . 1 . . . . 1 G C1' . 6756 1 12 . 1 1 1 1 G C2' C 13 78.0 0.05 . 1 . . . . 1 G C2' . 6756 1 13 . 1 1 1 1 G C3' C 13 70.41 0.05 . 1 . . . . 1 G C3' . 6756 1 14 . 1 1 1 1 G C4' C 13 84 0.05 . 1 . . . . 1 G C4' . 6756 1 15 . 1 1 1 1 G C5' C 13 71.7 0.05 . 1 . . . . 1 G C5' . 6756 1 16 . 1 1 1 1 G N1 N 15 147.2 0.05 . 1 . . . . 1 G N1 . 6756 1 17 . 1 1 2 2 G H8 H 1 7.55 0.005 . 1 . . . . 2 G H8 . 6756 1 18 . 1 1 2 2 G H1 H 1 12.53 0.005 . 1 . . . . 2 G H1 . 6756 1 19 . 1 1 2 2 G H1' H 1 5.929 0.005 . 1 . . . . 2 G H1' . 6756 1 20 . 1 1 2 2 G H2' H 1 4.703 0.005 . 1 . . . . 2 G H2' . 6756 1 21 . 1 1 2 2 G H3' H 1 4.642 0.005 . 1 . . . . 2 G H3' . 6756 1 22 . 1 1 2 2 G H4' H 1 4.59 0.005 . 1 . . . . 2 G H4' . 6756 1 23 . 1 1 2 2 G H5' H 1 4.53 0.005 . 1 . . . . 2 G H5' . 6756 1 24 . 1 1 2 2 G H5'' H 1 4.277 0.005 . 1 . . . . 2 G H5'' . 6756 1 25 . 1 1 2 2 G C8 C 13 134.7 0.05 . 1 . . . . 2 G C8 . 6756 1 26 . 1 1 2 2 G C1' C 13 91.8 0.05 . 1 . . . . 2 G C1' . 6756 1 27 . 1 1 2 2 G C2' C 13 85.1 0.05 . 1 . . . . 2 G C2' . 6756 1 28 . 1 1 2 2 G C3' C 13 77.84 0.05 . 1 . . . . 2 G C3' . 6756 1 29 . 1 1 2 2 G C4' C 13 84.2 0.05 . 1 . . . . 2 G C4' . 6756 1 30 . 1 1 2 2 G C5' C 13 75.9 0.05 . 1 . . . . 2 G C5' . 6756 1 31 . 1 1 2 2 G N1 N 15 146.3 0.05 . 1 . . . . 2 G N1 . 6756 1 32 . 1 1 3 3 A H8 H 1 7.778 0.005 . 1 . . . . 3 A H8 . 6756 1 33 . 1 1 3 3 A H2 H 1 7.498 0.005 . 1 . . . . 3 A H2 . 6756 1 34 . 1 1 3 3 A H1' H 1 6.012 0.005 . 1 . . . . 3 A H1' . 6756 1 35 . 1 1 3 3 A H2' H 1 4.729 0.005 . 1 . . . . 3 A H2' . 6756 1 36 . 1 1 3 3 A H3' H 1 4.675 0.005 . 1 . . . . 3 A H3' . 6756 1 37 . 1 1 3 3 A H4' H 1 4.62 0.005 . 1 . . . . 3 A H4' . 6756 1 38 . 1 1 3 3 A H5' H 1 4.19 0.005 . 1 . . . . 3 A H5' . 6756 1 39 . 1 1 3 3 A H5'' H 1 4.185 0.005 . 1 . . . . 3 A H5'' . 6756 1 40 . 1 1 3 3 A H61 H 1 8.002 0.005 . 1 . . . . 3 A H61 . 6756 1 41 . 1 1 3 3 A H62 H 1 7.064 0.005 . 1 . . . . 3 A H62 . 6756 1 42 . 1 1 3 3 A C8 C 13 137 0.05 . 1 . . . . 3 A C8 . 6756 1 43 . 1 1 3 3 A C2 C 13 151.2 0.05 . 1 . . . . 3 A C2 . 6756 1 44 . 1 1 3 3 A C1' C 13 91.9 0.05 . 1 . . . . 3 A C1' . 6756 1 45 . 1 1 3 3 A C2' C 13 78.6 0.05 . 1 . . . . 3 A C2' . 6756 1 46 . 1 1 3 3 A C3' C 13 78.47 0.05 . 1 . . . . 3 A C3' . 6756 1 47 . 1 1 3 3 A C5' C 13 73.6 0.05 . 1 . . . . 3 A C5' . 6756 1 48 . 1 1 4 4 G H8 H 1 7.154 0.005 . 1 . . . . 4 G H8 . 6756 1 49 . 1 1 4 4 G H1 H 1 13.46 0.005 . 1 . . . . 4 G H1 . 6756 1 50 . 1 1 4 4 G H1' H 1 5.643 0.005 . 1 . . . . 4 G H1' . 6756 1 51 . 1 1 4 4 G H2' H 1 4.485 0.005 . 1 . . . . 4 G H2' . 6756 1 52 . 1 1 4 4 G H3' H 1 4.409 0.005 . 1 . . . . 4 G H3' . 6756 1 53 . 1 1 4 4 G H5'' H 1 4.066 0.005 . 1 . . . . 4 G H5'' . 6756 1 54 . 1 1 4 4 G H21 H 1 8.571 0.005 . 1 . . . . 4 G H21 . 6756 1 55 . 1 1 4 4 G H22 H 1 6.297 0.005 . 1 . . . . 4 G H22 . 6756 1 56 . 1 1 4 4 G C8 C 13 133.5 0.05 . 1 . . . . 4 G C8 . 6756 1 57 . 1 1 4 4 G C1' C 13 91.4 0.05 . 1 . . . . 4 G C1' . 6756 1 58 . 1 1 4 4 G N1 N 15 80.52 0.05 . 1 . . . . 4 G N1 . 6756 1 59 . 1 1 5 5 C H6 H 1 7.532 0.005 . 1 . . . . 5 C H6 . 6756 1 60 . 1 1 5 5 C H5 H 1 5.174 0.005 . 1 . . . . 5 C H5 . 6756 1 61 . 1 1 5 5 C H1' H 1 5.559 0.005 . 1 . . . . 5 C H1' . 6756 1 62 . 1 1 5 5 C H2' H 1 4.611 0.005 . 1 . . . . 5 C H2' . 6756 1 63 . 1 1 5 5 C H3' H 1 4.428 0.005 . 1 . . . . 5 C H3' . 6756 1 64 . 1 1 5 5 C H4' H 1 4.45 0.005 . 1 . . . . 5 C H4' . 6756 1 65 . 1 1 5 5 C H5' H 1 4.14 0.005 . 1 . . . . 5 C H5' . 6756 1 66 . 1 1 5 5 C H5'' H 1 4.091 0.005 . 1 . . . . 5 C H5'' . 6756 1 67 . 1 1 5 5 C H41 H 1 8.479 0.005 . 1 . . . . 5 C H41 . 6756 1 68 . 1 1 5 5 C H42 H 1 6.734 0.005 . 1 . . . . 5 C H42 . 6756 1 69 . 1 1 5 5 C C6 C 13 138.2 0.05 . 1 . . . . 5 C C6 . 6756 1 70 . 1 1 5 5 C C5 C 13 96.81 0.05 . 1 . . . . 5 C C5 . 6756 1 71 . 1 1 5 5 C C1' C 13 92.4 0.05 . 1 . . . . 5 C C1' . 6756 1 72 . 1 1 5 5 C C2' C 13 78.5 0.05 . 1 . . . . 5 C C2' . 6756 1 73 . 1 1 5 5 C C3' C 13 78.43 0.05 . 1 . . . . 5 C C3' . 6756 1 74 . 1 1 5 5 C C4' C 13 83.7 0.05 . 1 . . . . 5 C C4' . 6756 1 75 . 1 1 5 5 C C5' C 13 70.3 0.05 . 1 . . . . 5 C C5' . 6756 1 76 . 1 1 6 6 G H8 H 1 7.531 0.005 . 1 . . . . 6 G H8 . 6756 1 77 . 1 1 6 6 G H1 H 1 12.47 0.005 . 1 . . . . 6 G H1 . 6756 1 78 . 1 1 6 6 G H1' H 1 5.802 0.005 . 1 . . . . 6 G H1' . 6756 1 79 . 1 1 6 6 G H2' H 1 4.636 0.005 . 1 . . . . 6 G H2' . 6756 1 80 . 1 1 6 6 G H3' H 1 4.525 0.005 . 1 . . . . 6 G H3' . 6756 1 81 . 1 1 6 6 G H4' H 1 4.48 0.005 . 1 . . . . 6 G H4' . 6756 1 82 . 1 1 6 6 G H5' H 1 4.48 0.005 . 1 . . . . 6 G H5' . 6756 1 83 . 1 1 6 6 G H5'' H 1 4.098 0.005 . 1 . . . . 6 G H5'' . 6756 1 84 . 1 1 6 6 G H21 H 1 8.03 0.005 . 1 . . . . 6 G H21 . 6756 1 85 . 1 1 6 6 G C8 C 13 134 0.05 . 1 . . . . 6 G C8 . 6756 1 86 . 1 1 6 6 G C1' C 13 90.7 0.05 . 1 . . . . 6 G C1' . 6756 1 87 . 1 1 6 6 G C2' C 13 78.4 0.05 . 1 . . . . 6 G C2' . 6756 1 88 . 1 1 6 6 G C3' C 13 76.5 0.05 . 1 . . . . 6 G C3' . 6756 1 89 . 1 1 6 6 G C4' C 13 83.7 0.05 . 1 . . . . 6 G C4' . 6756 1 90 . 1 1 6 6 G C5' C 13 70.7 0.05 . 1 . . . . 6 G C5' . 6756 1 91 . 1 1 6 6 G N1 N 15 146.5 0.05 . 1 . . . . 6 G N1 . 6756 1 92 . 1 1 7 7 G H8 H 1 7.353 0.005 . 1 . . . . 7 G H8 . 6756 1 93 . 1 1 7 7 G H1' H 1 5.882 0.005 . 1 . . . . 7 G H1' . 6756 1 94 . 1 1 7 7 G H2' H 1 4.533 0.005 . 1 . . . . 7 G H2' . 6756 1 95 . 1 1 7 7 G H3' H 1 4.59 0.005 . 1 . . . . 7 G H3' . 6756 1 96 . 1 1 7 7 G H5' H 1 4.52 0.005 . 1 . . . . 7 G H5' . 6756 1 97 . 1 1 7 7 G H5'' H 1 4.136 0.005 . 1 . . . . 7 G H5'' . 6756 1 98 . 1 1 7 7 G C8 C 13 134.8 0.05 . 1 . . . . 7 G C8 . 6756 1 99 . 1 1 7 7 G C1' C 13 91.8 0.05 . 1 . . . . 7 G C1' . 6756 1 100 . 1 1 7 7 G C2' C 13 78.7 0.05 . 1 . . . . 7 G C2' . 6756 1 101 . 1 1 7 7 G C3' C 13 77.27 0.05 . 1 . . . . 7 G C3' . 6756 1 102 . 1 1 7 7 G C4' C 13 84.0 0.05 . 1 . . . . 7 G C4' . 6756 1 103 . 1 1 7 7 G C5' C 13 70.7 0.05 . 1 . . . . 7 G C5' . 6756 1 104 . 1 1 8 8 G H8 H 1 7.466 0.005 . 1 . . . . 8 G H8 . 6756 1 105 . 1 1 8 8 G H1 H 1 10.45 0.005 . 1 . . . . 8 G H1 . 6756 1 106 . 1 1 8 8 G H1' H 1 5.771 0.005 . 1 . . . . 8 G H1' . 6756 1 107 . 1 1 8 8 G H2' H 1 4.731 0.005 . 1 . . . . 8 G H2' . 6756 1 108 . 1 1 8 8 G H3' H 1 4.517 0.005 . 1 . . . . 8 G H3' . 6756 1 109 . 1 1 8 8 G H5' H 1 4.50 0.005 . 1 . . . . 8 G H5' . 6756 1 110 . 1 1 8 8 G H5'' H 1 4.143 0.005 . 1 . . . . 8 G H5'' . 6756 1 111 . 1 1 8 8 G H21 H 1 6.552 0.005 . 1 . . . . 8 G H21 . 6756 1 112 . 1 1 8 8 G C8 C 13 135 0.05 . 1 . . . . 8 G C8 . 6756 1 113 . 1 1 8 8 G C1' C 13 91.8 0.05 . 1 . . . . 8 G C1' . 6756 1 114 . 1 1 8 8 G C5' C 13 71.2 0.05 . 1 . . . . 8 G C5' . 6756 1 115 . 1 1 8 8 G N1 N 15 142.3 0.05 . 1 . . . . 8 G N1 . 6756 1 116 . 1 1 9 9 G H8 H 1 7.238 0.005 . 1 . . . . 9 G H8 . 6756 1 117 . 1 1 9 9 G H1 H 1 12.99 0.005 . 1 . . . . 9 G H1 . 6756 1 118 . 1 1 9 9 G H1' H 1 5.679 0.005 . 1 . . . . 9 G H1' . 6756 1 119 . 1 1 9 9 G H2' H 1 4.58 0.005 . 1 . . . . 9 G H2' . 6756 1 120 . 1 1 9 9 G H3' H 1 4.56 0.005 . 1 . . . . 9 G H3' . 6756 1 121 . 1 1 9 9 G H4' H 1 4.50 0.005 . 1 . . . . 9 G H4' . 6756 1 122 . 1 1 9 9 G H5' H 1 4.52 0.005 . 1 . . . . 9 G H5' . 6756 1 123 . 1 1 9 9 G H5'' H 1 4.12 0.005 . 1 . . . . 9 G H5'' . 6756 1 124 . 1 1 9 9 G H21 H 1 8.547 0.005 . 1 . . . . 9 G H21 . 6756 1 125 . 1 1 9 9 G H22 H 1 6.374 0.005 . 1 . . . . 9 G H22 . 6756 1 126 . 1 1 9 9 G C8 C 13 133.8 0.05 . 1 . . . . 9 G C8 . 6756 1 127 . 1 1 9 9 G C1' C 13 91.1 0.05 . 1 . . . . 9 G C1' . 6756 1 128 . 1 1 9 9 G C2' C 13 77.0 0.05 . 1 . . . . 9 G C2' . 6756 1 129 . 1 1 9 9 G C3' C 13 79 0.05 . 1 . . . . 9 G C3' . 6756 1 130 . 1 1 9 9 G C4' C 13 83.9 0.05 . 1 . . . . 9 G C4' . 6756 1 131 . 1 1 9 9 G C5' C 13 70.3 0.05 . 1 . . . . 9 G C5' . 6756 1 132 . 1 1 9 9 G N1 N 15 146.9 0.05 . 1 . . . . 9 G N1 . 6756 1 133 . 1 1 10 10 G H8 H 1 7.143 0.005 . 1 . . . . 10 G H8 . 6756 1 134 . 1 1 10 10 G H1 H 1 13.33 0.005 . 1 . . . . 10 G H1 . 6756 1 135 . 1 1 10 10 G H1' H 1 5.786 0.005 . 1 . . . . 10 G H1' . 6756 1 136 . 1 1 10 10 G H2' H 1 4.466 0.005 . 1 . . . . 10 G H2' . 6756 1 137 . 1 1 10 10 G H3' H 1 4.502 0.005 . 1 . . . . 10 G H3' . 6756 1 138 . 1 1 10 10 G H4' H 1 4.52 0.005 . 1 . . . . 10 G H4' . 6756 1 139 . 1 1 10 10 G H5' H 1 4.42 0.005 . 1 . . . . 10 G H5' . 6756 1 140 . 1 1 10 10 G H5'' H 1 4.071 0.005 . 1 . . . . 10 G H5'' . 6756 1 141 . 1 1 10 10 G H21 H 1 8.656 0.005 . 1 . . . . 10 G H21 . 6756 1 142 . 1 1 10 10 G H22 H 1 6.335 0.005 . 1 . . . . 10 G H22 . 6756 1 143 . 1 1 10 10 G C8 C 13 133.8 0.05 . 1 . . . . 10 G C8 . 6756 1 144 . 1 1 10 10 G C1' C 13 92.1 0.05 . 1 . . . . 10 G C1' . 6756 1 145 . 1 1 10 10 G N1 N 15 80.51 0.05 . 1 . . . . 10 G N1 . 6756 1 146 . 1 1 11 11 U H6 H 1 7.412 0.005 . 1 . . . . 11 U H6 . 6756 1 147 . 1 1 11 11 U H5 H 1 5.011 0.005 . 1 . . . . 11 U H5 . 6756 1 148 . 1 1 11 11 U H3 H 1 14.19 0.005 . 1 . . . . 11 U H3 . 6756 1 149 . 1 1 11 11 U H1' H 1 5.583 0.005 . 1 . . . . 11 U H1' . 6756 1 150 . 1 1 11 11 U H2' H 1 4.381 0.005 . 1 . . . . 11 U H2' . 6756 1 151 . 1 1 11 11 U H3' H 1 4.45 0.005 . 1 . . . . 11 U H3' . 6756 1 152 . 1 1 11 11 U H4' H 1 4.54 0.005 . 1 . . . . 11 U H4' . 6756 1 153 . 1 1 11 11 U H5' H 1 4.51 0.005 . 1 . . . . 11 U H5' . 6756 1 154 . 1 1 11 11 U H5'' H 1 4.096 0.005 . 1 . . . . 11 U H5'' . 6756 1 155 . 1 1 11 11 U C6 C 13 138.8 0.05 . 1 . . . . 11 U C6 . 6756 1 156 . 1 1 11 11 U C5 C 13 102.6 0.05 . 1 . . . . 11 U C5 . 6756 1 157 . 1 1 11 11 U C1' C 13 92.7 0.05 . 1 . . . . 11 U C1' . 6756 1 158 . 1 1 11 11 U C5' C 13 70.8 0.05 . 1 . . . . 11 U C5' . 6756 1 159 . 1 1 11 11 U N3 N 15 162 0.05 . 1 . . . . 11 U N3 . 6756 1 160 . 1 1 12 12 G H8 H 1 7.863 0.005 . 1 . . . . 12 G H8 . 6756 1 161 . 1 1 12 12 G H1 H 1 10.88 0.005 . 1 . . . . 12 G H1 . 6756 1 162 . 1 1 12 12 G H1' H 1 5.637 0.005 . 1 . . . . 12 G H1' . 6756 1 163 . 1 1 12 12 G H2' H 1 4.652 0.005 . 1 . . . . 12 G H2' . 6756 1 164 . 1 1 12 12 G H3' H 1 4.709 0.005 . 1 . . . . 12 G H3' . 6756 1 165 . 1 1 12 12 G H4' H 1 4.37 0.005 . 1 . . . . 12 G H4' . 6756 1 166 . 1 1 12 12 G H5' H 1 4.39 0.005 . 1 . . . . 12 G H5' . 6756 1 167 . 1 1 12 12 G H5'' H 1 4.124 0.005 . 1 . . . . 12 G H5'' . 6756 1 168 . 1 1 12 12 G C8 C 13 135.2 0.05 . 1 . . . . 12 G C8 . 6756 1 169 . 1 1 12 12 G C1' C 13 90.0 0.05 . 1 . . . . 12 G C1' . 6756 1 170 . 1 1 12 12 G C2' C 13 78.7 0.05 . 1 . . . . 12 G C2' . 6756 1 171 . 1 1 12 12 G C3' C 13 78.97 0.05 . 1 . . . . 12 G C3' . 6756 1 172 . 1 1 12 12 G C4' C 13 85.6 0.05 . 1 . . . . 12 G C4' . 6756 1 173 . 1 1 12 12 G C5' C 13 74.7 0.05 . 1 . . . . 12 G C5' . 6756 1 174 . 1 1 13 13 U H6 H 1 7.801 0.005 . 1 . . . . 13 U H6 . 6756 1 175 . 1 1 13 13 U H5 H 1 5.69 0.005 . 1 . . . . 13 U H5 . 6756 1 176 . 1 1 13 13 U H1' H 1 5.657 0.005 . 1 . . . . 13 U H1' . 6756 1 177 . 1 1 13 13 U H2' H 1 4.325 0.005 . 1 . . . . 13 U H2' . 6756 1 178 . 1 1 13 13 U H3' H 1 4.369 0.005 . 1 . . . . 13 U H3' . 6756 1 179 . 1 1 13 13 U H4' H 1 4.11 0.005 . 1 . . . . 13 U H4' . 6756 1 180 . 1 1 13 13 U H5' H 1 4.05 0.005 . 1 . . . . 13 U H5' . 6756 1 181 . 1 1 13 13 U H5'' H 1 3.952 0.005 . 1 . . . . 13 U H5'' . 6756 1 182 . 1 1 13 13 U C1' C 13 91.1 0.05 . 1 . . . . 13 U C1' . 6756 1 183 . 1 1 13 13 U C2' C 13 78.3 0.05 . 1 . . . . 13 U C2' . 6756 1 184 . 1 1 13 13 U C3' C 13 79.04 0.05 . 1 . . . . 13 U C3' . 6756 1 185 . 1 1 13 13 U C4' C 13 85.4 0.05 . 1 . . . . 13 U C4' . 6756 1 186 . 1 1 13 13 U C5' C 13 70.6 0.05 . 1 . . . . 13 U C5' . 6756 1 187 . 1 1 14 14 A H8 H 1 7.966 0.005 . 1 . . . . 14 A H8 . 6756 1 188 . 1 1 14 14 A H2 H 1 7.944 0.005 . 1 . . . . 14 A H2 . 6756 1 189 . 1 1 14 14 A H1' H 1 5.631 0.005 . 1 . . . . 14 A H1' . 6756 1 190 . 1 1 14 14 A H2' H 1 4.378 0.005 . 1 . . . . 14 A H2' . 6756 1 191 . 1 1 14 14 A H3' H 1 4.591 0.005 . 1 . . . . 14 A H3' . 6756 1 192 . 1 1 14 14 A H4' H 1 4.05 0.005 . 1 . . . . 14 A H4' . 6756 1 193 . 1 1 14 14 A H5' H 1 4.19 0.005 . 1 . . . . 14 A H5' . 6756 1 194 . 1 1 14 14 A H5'' H 1 3.849 0.005 . 1 . . . . 14 A H5'' . 6756 1 195 . 1 1 14 14 A C8 C 13 138.7 0.05 . 1 . . . . 14 A C8 . 6756 1 196 . 1 1 14 14 A C2 C 13 152.7 0.05 . 1 . . . . 14 A C2 . 6756 1 197 . 1 1 14 14 A C1' C 13 89.8 0.05 . 1 . . . . 14 A C1' . 6756 1 198 . 1 1 14 14 A C2' C 13 79.0 0.05 . 1 . . . . 14 A C2' . 6756 1 199 . 1 1 14 14 A C3' C 13 78.47 0.05 . 1 . . . . 14 A C3' . 6756 1 200 . 1 1 14 14 A C4' C 13 80.2 0.05 . 1 . . . . 14 A C4' . 6756 1 201 . 1 1 14 14 A C5' C 13 71.0 0.05 . 1 . . . . 14 A C5' . 6756 1 202 . 1 1 15 15 A H8 H 1 8.242 0.005 . 1 . . . . 15 A H8 . 6756 1 203 . 1 1 15 15 A H2 H 1 7.973 0.005 . 1 . . . . 15 A H2 . 6756 1 204 . 1 1 15 15 A H1' H 1 6.102 0.005 . 1 . . . . 15 A H1' . 6756 1 205 . 1 1 15 15 A H2' H 1 4.816 0.005 . 1 . . . . 15 A H2' . 6756 1 206 . 1 1 15 15 A H3' H 1 5.352 0.005 . 1 . . . . 15 A H3' . 6756 1 207 . 1 1 15 15 A H4' H 1 4.56 0.005 . 1 . . . . 15 A H4' . 6756 1 208 . 1 1 15 15 A H5' H 1 4.48 0.005 . 1 . . . . 15 A H5' . 6756 1 209 . 1 1 15 15 A H5'' H 1 4.408 0.005 . 1 . . . . 15 A H5'' . 6756 1 210 . 1 1 15 15 A C8 C 13 140.1 0.05 . 1 . . . . 15 A C8 . 6756 1 211 . 1 1 15 15 A C2 C 13 152.7 0.05 . 1 . . . . 15 A C2 . 6756 1 212 . 1 1 15 15 A C1' C 13 91.1 0.05 . 1 . . . . 15 A C1' . 6756 1 213 . 1 1 15 15 A C2' C 13 79.2 0.05 . 1 . . . . 15 A C2' . 6756 1 214 . 1 1 15 15 A C5' C 13 72.1 0.05 . 1 . . . . 15 A C5' . 6756 1 215 . 1 1 16 16 A H8 H 1 8.192 0.005 . 1 . . . . 16 A H8 . 6756 1 216 . 1 1 16 16 A H2 H 1 7.933 0.005 . 1 . . . . 16 A H2 . 6756 1 217 . 1 1 16 16 A H1' H 1 4.558 0.005 . 1 . . . . 16 A H1' . 6756 1 218 . 1 1 16 16 A H2' H 1 4.404 0.005 . 1 . . . . 16 A H2' . 6756 1 219 . 1 1 16 16 A H3' H 1 4.428 0.005 . 1 . . . . 16 A H3' . 6756 1 220 . 1 1 16 16 A H4' H 1 4.50 0.005 . 1 . . . . 16 A H4' . 6756 1 221 . 1 1 16 16 A H5' H 1 4.35 0.005 . 1 . . . . 16 A H5' . 6756 1 222 . 1 1 16 16 A H5'' H 1 4.314 0.005 . 1 . . . . 16 A H5'' . 6756 1 223 . 1 1 16 16 A H61 H 1 7.946 0.005 . 1 . . . . 16 A H61 . 6756 1 224 . 1 1 16 16 A H62 H 1 6.899 0.005 . 1 . . . . 16 A H62 . 6756 1 225 . 1 1 16 16 A C8 C 13 138.4 0.05 . 1 . . . . 16 A C8 . 6756 1 226 . 1 1 16 16 A C2 C 13 151.8 0.05 . 1 . . . . 16 A C2 . 6756 1 227 . 1 1 16 16 A C1' C 13 91.4 0.05 . 1 . . . . 16 A C1' . 6756 1 228 . 1 1 16 16 A C2' C 13 78.0 0.05 . 1 . . . . 16 A C2' . 6756 1 229 . 1 1 16 16 A C3' C 13 78.1 0.05 . 1 . . . . 16 A C3' . 6756 1 230 . 1 1 16 16 A C4' C 13 83.5 0.05 . 1 . . . . 16 A C4' . 6756 1 231 . 1 1 16 16 A C5' C 13 78.2 0.05 . 1 . . . . 16 A C5' . 6756 1 232 . 1 1 17 17 C H6 H 1 7.415 0.005 . 1 . . . . 17 C H6 . 6756 1 233 . 1 1 17 17 C H5 H 1 5.222 0.005 . 1 . . . . 17 C H5 . 6756 1 234 . 1 1 17 17 C H1' H 1 5.429 0.005 . 1 . . . . 17 C H1' . 6756 1 235 . 1 1 17 17 C H2' H 1 4.342 0.005 . 1 . . . . 17 C H2' . 6756 1 236 . 1 1 17 17 C H3' H 1 4.304 0.005 . 1 . . . . 17 C H3' . 6756 1 237 . 1 1 17 17 C H4' H 1 4.42 0.005 . 1 . . . . 17 C H4' . 6756 1 238 . 1 1 17 17 C H5' H 1 4.31 0.005 . 1 . . . . 17 C H5' . 6756 1 239 . 1 1 17 17 C H5'' H 1 4.035 0.005 . 1 . . . . 17 C H5'' . 6756 1 240 . 1 1 17 17 C H41 H 1 8.581 0.005 . 1 . . . . 17 C H41 . 6756 1 241 . 1 1 17 17 C H42 H 1 7.043 0.005 . 1 . . . . 17 C H42 . 6756 1 242 . 1 1 17 17 C C6 C 13 138.1 0.05 . 1 . . . . 17 C C6 . 6756 1 243 . 1 1 17 17 C C5 C 13 96.7 0.05 . 1 . . . . 17 C C5 . 6756 1 244 . 1 1 17 17 C C1' C 13 92.7 0.05 . 1 . . . . 17 C C1' . 6756 1 245 . 1 1 17 17 C C2' C 13 78.2 0.05 . 1 . . . . 17 C C2' . 6756 1 246 . 1 1 17 17 C C3' C 13 77.9 0.05 . 1 . . . . 17 C C3' . 6756 1 247 . 1 1 17 17 C C4' C 13 83.6 0.05 . 1 . . . . 17 C C4' . 6756 1 248 . 1 1 17 17 C C5' C 13 70.1 0.05 . 1 . . . . 17 C C5' . 6756 1 249 . 1 1 18 18 C H6 H 1 7.693 0.005 . 1 . . . . 18 C H6 . 6756 1 250 . 1 1 18 18 C H5 H 1 5.468 0.005 . 1 . . . . 18 C H5 . 6756 1 251 . 1 1 18 18 C H1' H 1 5.512 0.005 . 1 . . . . 18 C H1' . 6756 1 252 . 1 1 18 18 C H2' H 1 4.529 0.005 . 1 . . . . 18 C H2' . 6756 1 253 . 1 1 18 18 C H3' H 1 4.419 0.005 . 1 . . . . 18 C H3' . 6756 1 254 . 1 1 18 18 C H4' H 1 4.38 0.005 . 1 . . . . 18 C H4' . 6756 1 255 . 1 1 18 18 C H5' H 1 4.36 0.005 . 1 . . . . 18 C H5' . 6756 1 256 . 1 1 18 18 C H5'' H 1 4.075 0.005 . 1 . . . . 18 C H5'' . 6756 1 257 . 1 1 18 18 C H41 H 1 8.357 0.005 . 1 . . . . 18 C H41 . 6756 1 258 . 1 1 18 18 C H42 H 1 6.959 0.005 . 1 . . . . 18 C H42 . 6756 1 259 . 1 1 18 18 C C6 C 13 139 0.05 . 1 . . . . 18 C C6 . 6756 1 260 . 1 1 18 18 C C5 C 13 96.96 0.05 . 1 . . . . 18 C C5 . 6756 1 261 . 1 1 18 18 C C1' C 13 93.0 0.05 . 1 . . . . 18 C C1' . 6756 1 262 . 1 1 18 18 C C2' C 13 78.3 0.05 . 1 . . . . 18 C C2' . 6756 1 263 . 1 1 18 18 C C3' C 13 75.72 0.05 . 1 . . . . 18 C C3' . 6756 1 264 . 1 1 18 18 C C4' C 13 83.4 0.05 . 1 . . . . 18 C C4' . 6756 1 265 . 1 1 18 18 C C5' C 13 70.5 0.05 . 1 . . . . 18 C C5' . 6756 1 266 . 1 1 19 19 U H6 H 1 7.798 0.005 . 1 . . . . 19 U H6 . 6756 1 267 . 1 1 19 19 U H5 H 1 5.697 0.005 . 1 . . . . 19 U H5 . 6756 1 268 . 1 1 19 19 U H3 H 1 11.91 0.005 . 1 . . . . 19 U H3 . 6756 1 269 . 1 1 19 19 U H1' H 1 5.661 0.005 . 1 . . . . 19 U H1' . 6756 1 270 . 1 1 19 19 U H2' H 1 4.146 0.005 . 1 . . . . 19 U H2' . 6756 1 271 . 1 1 19 19 U H3' H 1 4.596 0.005 . 1 . . . . 19 U H3' . 6756 1 272 . 1 1 19 19 U H4' H 1 4.11 0.005 . 1 . . . . 19 U H4' . 6756 1 273 . 1 1 19 19 U H5' H 1 4.07 0.005 . 1 . . . . 19 U H5' . 6756 1 274 . 1 1 19 19 U H5'' H 1 3.954 0.005 . 1 . . . . 19 U H5'' . 6756 1 275 . 1 1 19 19 U C6 C 13 141.4 0.05 . 1 . . . . 19 U C6 . 6756 1 276 . 1 1 19 19 U C5 C 13 103.9 0.05 . 1 . . . . 19 U C5 . 6756 1 277 . 1 1 19 19 U C1' C 13 90.3 0.05 . 1 . . . . 19 U C1' . 6756 1 278 . 1 1 19 19 U C5' C 13 71.6 0.05 . 1 . . . . 19 U C5' . 6756 1 279 . 1 1 19 19 U N3 N 15 157.1 0.05 . 1 . . . . 19 U N3 . 6756 1 280 . 1 1 20 20 A H8 H 1 8.3 0.005 . 1 . . . . 20 A H8 . 6756 1 281 . 1 1 20 20 A H2 H 1 7.703 0.005 . 1 . . . . 20 A H2 . 6756 1 282 . 1 1 20 20 A H1' H 1 5.99 0.005 . 1 . . . . 20 A H1' . 6756 1 283 . 1 1 20 20 A H2' H 1 4.67 0.005 . 1 . . . . 20 A H2' . 6756 1 284 . 1 1 20 20 A H3' H 1 4.698 0.005 . 1 . . . . 20 A H3' . 6756 1 285 . 1 1 20 20 A H4' H 1 4.53 0.005 . 1 . . . . 20 A H4' . 6756 1 286 . 1 1 20 20 A H5' H 1 4.44 0.005 . 1 . . . . 20 A H5' . 6756 1 287 . 1 1 20 20 A H5'' H 1 4.178 0.005 . 1 . . . . 20 A H5'' . 6756 1 288 . 1 1 20 20 A C8 C 13 139.2 0.05 . 1 . . . . 20 A C8 . 6756 1 289 . 1 1 20 20 A C2 C 13 152.7 0.05 . 1 . . . . 20 A C2 . 6756 1 290 . 1 1 20 20 A C1' C 13 90.5 0.05 . 1 . . . . 20 A C1' . 6756 1 291 . 1 1 20 20 A C2' C 13 89.1 0.05 . 1 . . . . 20 A C2' . 6756 1 292 . 1 1 20 20 A C3' C 13 90.06 0.05 . 1 . . . . 20 A C3' . 6756 1 293 . 1 1 20 20 A C4' C 13 85.4 0.05 . 1 . . . . 20 A C4' . 6756 1 294 . 1 1 20 20 A C5' C 13 71.0 0.05 . 1 . . . . 20 A C5' . 6756 1 295 . 1 1 21 21 U H6 H 1 7.744 0.005 . 1 . . . . 21 U H6 . 6756 1 296 . 1 1 21 21 U H5 H 1 5.684 0.005 . 1 . . . . 21 U H5 . 6756 1 297 . 1 1 21 21 U H3 H 1 11 0.005 . 1 . . . . 21 U H3 . 6756 1 298 . 1 1 21 21 U H1' H 1 5.616 0.005 . 1 . . . . 21 U H1' . 6756 1 299 . 1 1 21 21 U H2' H 1 4.334 0.005 . 1 . . . . 21 U H2' . 6756 1 300 . 1 1 21 21 U H3' H 1 4.477 0.005 . 1 . . . . 21 U H3' . 6756 1 301 . 1 1 21 21 U H5' H 1 4.65 0.005 . 1 . . . . 21 U H5' . 6756 1 302 . 1 1 21 21 U H5'' H 1 4.183 0.005 . 1 . . . . 21 U H5'' . 6756 1 303 . 1 1 21 21 U C6 C 13 140.5 0.05 . 1 . . . . 21 U C6 . 6756 1 304 . 1 1 21 21 U C5 C 13 103.4 0.05 . 1 . . . . 21 U C5 . 6756 1 305 . 1 1 21 21 U C1' C 13 93.0 0.05 . 1 . . . . 21 U C1' . 6756 1 306 . 1 1 21 21 U C2' C 13 79.0 0.05 . 1 . . . . 21 U C2' . 6756 1 307 . 1 1 21 21 U C3' C 13 75.76 0.05 . 1 . . . . 21 U C3' . 6756 1 308 . 1 1 21 21 U C5' C 13 71.5 0.05 . 1 . . . . 21 U C5' . 6756 1 309 . 1 1 22 22 C H6 H 1 7.876 0.005 . 1 . . . . 22 C H6 . 6756 1 310 . 1 1 22 22 C H5 H 1 5.709 0.005 . 1 . . . . 22 C H5 . 6756 1 311 . 1 1 22 22 C H1' H 1 5.684 0.005 . 1 . . . . 22 C H1' . 6756 1 312 . 1 1 22 22 C H2' H 1 4.665 0.005 . 1 . . . . 22 C H2' . 6756 1 313 . 1 1 22 22 C H3' H 1 4.599 0.005 . 1 . . . . 22 C H3' . 6756 1 314 . 1 1 22 22 C H4' H 1 4.52 0.005 . 1 . . . . 22 C H4' . 6756 1 315 . 1 1 22 22 C H5'' H 1 4.239 0.005 . 1 . . . . 22 C H5'' . 6756 1 316 . 1 1 22 22 C H41 H 1 8.419 0.005 . 1 . . . . 22 C H41 . 6756 1 317 . 1 1 22 22 C H42 H 1 6.87 0.005 . 1 . . . . 22 C H42 . 6756 1 318 . 1 1 22 22 C C6 C 13 140 0.05 . 1 . . . . 22 C C6 . 6756 1 319 . 1 1 22 22 C C5 C 13 97.47 0.05 . 1 . . . . 22 C C5 . 6756 1 320 . 1 1 22 22 C C1' C 13 91.9 0.05 . 1 . . . . 22 C C1' . 6756 1 321 . 1 1 23 23 G H8 H 1 7.723 0.005 . 1 . . . . 23 G H8 . 6756 1 322 . 1 1 23 23 G H1 H 1 12.93 0.005 . 1 . . . . 23 G H1 . 6756 1 323 . 1 1 23 23 G H1' H 1 5.77 0.005 . 1 . . . . 23 G H1' . 6756 1 324 . 1 1 23 23 G H2' H 1 4.617 0.005 . 1 . . . . 23 G H2' . 6756 1 325 . 1 1 23 23 G H3' H 1 4.558 0.005 . 1 . . . . 23 G H3' . 6756 1 326 . 1 1 23 23 G H4' H 1 4.14 0.005 . 1 . . . . 23 G H4' . 6756 1 327 . 1 1 23 23 G H5' H 1 4.23 0.005 . 1 . . . . 23 G H5' . 6756 1 328 . 1 1 23 23 G H5'' H 1 4.024 0.005 . 1 . . . . 23 G H5'' . 6756 1 329 . 1 1 23 23 G H22 H 1 6.143 0.005 . 1 . . . . 23 G H22 . 6756 1 330 . 1 1 23 23 G C8 C 13 134.4 0.05 . 1 . . . . 23 G C8 . 6756 1 331 . 1 1 23 23 G C1' C 13 91.6 0.05 . 1 . . . . 23 G C1' . 6756 1 332 . 1 1 23 23 G C2' C 13 77.9 0.05 . 1 . . . . 23 G C2' . 6756 1 333 . 1 1 23 23 G C3' C 13 76.85 0.05 . 1 . . . . 23 G C3' . 6756 1 334 . 1 1 23 23 G C4' C 13 83.9 0.05 . 1 . . . . 23 G C4' . 6756 1 335 . 1 1 23 23 G C5' C 13 71.6 0.05 . 1 . . . . 23 G C5' . 6756 1 336 . 1 1 23 23 G N1 N 15 146.8 0.05 . 1 . . . . 23 G N1 . 6756 1 337 . 1 1 24 24 C H6 H 1 7.779 0.005 . 1 . . . . 24 C H6 . 6756 1 338 . 1 1 24 24 C H5 H 1 5.265 0.005 . 1 . . . . 24 C H5 . 6756 1 339 . 1 1 24 24 C H1' H 1 5.573 0.005 . 1 . . . . 24 C H1' . 6756 1 340 . 1 1 24 24 C H2' H 1 4.422 0.005 . 1 . . . . 24 C H2' . 6756 1 341 . 1 1 24 24 C H3' H 1 4.49 0.005 . 1 . . . . 24 C H3' . 6756 1 342 . 1 1 24 24 C H41 H 1 8.68 0.005 . 1 . . . . 24 C H41 . 6756 1 343 . 1 1 24 24 C H42 H 1 6.968 0.005 . 1 . . . . 24 C H42 . 6756 1 344 . 1 1 24 24 C C6 C 13 139.2 0.05 . 1 . . . . 24 C C6 . 6756 1 345 . 1 1 24 24 C C5 C 13 96.19 0.05 . 1 . . . . 24 C C5 . 6756 1 346 . 1 1 24 24 C C1' C 13 92.7 0.05 . 1 . . . . 24 C C1' . 6756 1 347 . 1 1 25 25 U H6 H 1 7.967 0.005 . 1 . . . . 25 U H6 . 6756 1 348 . 1 1 25 25 U H5 H 1 5.443 0.005 . 1 . . . . 25 U H5 . 6756 1 349 . 1 1 25 25 U H3 H 1 14.24 0.005 . 1 . . . . 25 U H3 . 6756 1 350 . 1 1 25 25 U H1' H 1 5.591 0.005 . 1 . . . . 25 U H1' . 6756 1 351 . 1 1 25 25 U H2' H 1 4.549 0.005 . 1 . . . . 25 U H2' . 6756 1 352 . 1 1 25 25 U H3' H 1 4.518 0.005 . 1 . . . . 25 U H3' . 6756 1 353 . 1 1 25 25 U H4' H 1 4.59 0.005 . 1 . . . . 25 U H4' . 6756 1 354 . 1 1 25 25 U H5' H 1 4.54 0.005 . 1 . . . . 25 U H5' . 6756 1 355 . 1 1 25 25 U H5'' H 1 4.121 0.005 . 1 . . . . 25 U H5'' . 6756 1 356 . 1 1 25 25 U C6 C 13 139.8 0.05 . 1 . . . . 25 U C6 . 6756 1 357 . 1 1 25 25 U C5 C 13 102.5 0.05 . 1 . . . . 25 U C5 . 6756 1 358 . 1 1 25 25 U C1' C 13 92.6 0.05 . 1 . . . . 25 U C1' . 6756 1 359 . 1 1 25 25 U C2' C 13 80.2 0.05 . 1 . . . . 25 U C2' . 6756 1 360 . 1 1 25 25 U C3' C 13 77.03 0.05 . 1 . . . . 25 U C3' . 6756 1 361 . 1 1 25 25 U C4' C 13 81.6 0.05 . 1 . . . . 25 U C4' . 6756 1 362 . 1 1 25 25 U C5' C 13 70.3 0.05 . 1 . . . . 25 U C5' . 6756 1 363 . 1 1 25 25 U N3 N 15 162.1 0.05 . 1 . . . . 25 U N3 . 6756 1 364 . 1 1 26 26 C H6 H 1 7.944 0.005 . 1 . . . . 26 C H6 . 6756 1 365 . 1 1 26 26 C H5 H 1 5.693 0.005 . 1 . . . . 26 C H5 . 6756 1 366 . 1 1 26 26 C H1' H 1 5.61 0.005 . 1 . . . . 26 C H1' . 6756 1 367 . 1 1 26 26 C H2' H 1 4.242 0.005 . 1 . . . . 26 C H2' . 6756 1 368 . 1 1 26 26 C H3' H 1 4.454 0.005 . 1 . . . . 26 C H3' . 6756 1 369 . 1 1 26 26 C H41 H 1 8.461 0.005 . 1 . . . . 26 C H41 . 6756 1 370 . 1 1 26 26 C H42 H 1 7.074 0.005 . 1 . . . . 26 C H42 . 6756 1 371 . 1 1 26 26 C C6 C 13 139.7 0.05 . 1 . . . . 26 C C6 . 6756 1 372 . 1 1 26 26 C C5 C 13 97.05 0.05 . 1 . . . . 26 C C5 . 6756 1 373 . 1 1 26 26 C C1' C 13 93.2 0.05 . 1 . . . . 26 C C1' . 6756 1 374 . 1 1 27 27 C H6 H 1 7.692 0.005 . 1 . . . . 27 C H6 . 6756 1 375 . 1 1 27 27 C H5 H 1 5.513 0.005 . 1 . . . . 27 C H5 . 6756 1 376 . 1 1 27 27 C H1' H 1 5.749 0.005 . 1 . . . . 27 C H1' . 6756 1 377 . 1 1 27 27 C H2' H 1 4.013 0.005 . 1 . . . . 27 C H2' . 6756 1 378 . 1 1 27 27 C H3' H 1 4.195 0.005 . 1 . . . . 27 C H3' . 6756 1 379 . 1 1 27 27 C H4' H 1 4.57 0.005 . 1 . . . . 27 C H4' . 6756 1 380 . 1 1 27 27 C H5' H 1 4.48 0.005 . 1 . . . . 27 C H5' . 6756 1 381 . 1 1 27 27 C H5'' H 1 4.077 0.005 . 1 . . . . 27 C H5'' . 6756 1 382 . 1 1 27 27 C H41 H 1 8.472 0.005 . 1 . . . . 27 C H41 . 6756 1 383 . 1 1 27 27 C H42 H 1 7.103 0.005 . 1 . . . . 27 C H42 . 6756 1 384 . 1 1 27 27 C C6 C 13 139.7 0.05 . 1 . . . . 27 C C6 . 6756 1 385 . 1 1 27 27 C C5 C 13 97.31 0.05 . 1 . . . . 27 C C5 . 6756 1 386 . 1 1 27 27 C C1' C 13 89.0 0.05 . 1 . . . . 27 C C1' . 6756 1 387 . 1 1 27 27 C C2' C 13 78.4 0.05 . 1 . . . . 27 C C2' . 6756 1 388 . 1 1 27 27 C C3' C 13 73.79 0.05 . 1 . . . . 27 C C3' . 6756 1 389 . 1 1 27 27 C C4' C 13 84.0 0.05 . 1 . . . . 27 C C4' . 6756 1 stop_ save_