data_16431 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16431 _Entry.Title ; Complex of HIV-2 TAR RNA and a synthetic tripeptide in a 1:2 stoichiometry ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-07-30 _Entry.Accession_date 2009-07-30 _Entry.Last_release_date 2009-07-30 _Entry.Original_release_date 2009-07-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'High resolution NMR solution structure of a complex of HIV-2 TAR RNA and a synthetic tripeptide in a 1:2 stoichiometry' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Jan Ferner . . . . 16431 2 Marcel Suhartono . . . . 16431 3 Sven Breitung . . . . 16431 4 Hendrik Jonker . R.A. . . 16431 5 Mirko Hennig . . . . 16431 6 Jens Woehnert . . . . 16431 7 Michael Goebel . . . . 16431 8 Harald Schwalbe . . . . 16431 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' . 16431 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'HIV-2 TAR' . 16431 'RNA-ligand complex' . 16431 'binding stoichiometry' . 16431 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16431 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 172 16431 '15N chemical shifts' 57 16431 '1H chemical shifts' 236 16431 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 . . 2009-09-08 . original BMRB . 16431 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KMJ 'BMRB Entry Tracking System' 16431 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16431 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19444830 _Citation.Full_citation . _Citation.Title ; Structures of HIV TAR RNA-ligand complexes reveal higher binding stoichiometries ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev ChemBioChem _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 9 _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 1490 _Citation.Page_last 1494 _Citation.Year 2009 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jan Ferner . . . . 16431 1 2 Marcel Suhartono . . . . 16431 1 3 Sven Breitung . . . . 16431 1 4 Hendrik Jonker . R.A. . . 16431 1 5 Mirko Hennig . . . . 16431 1 6 Jens Woehnert . . . . 16431 1 7 Michael Goebel . . . . 16431 1 8 Harald Schwalbe . . . . 16431 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16431 _Assembly.ID 1 _Assembly.Name TAR-2Lig _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 UUCG-TAR 1 $UUCG-TAR A . yes native no no . . . 16431 1 2 LIG1 2 $Pyrimidinylpeptide B . no native no no . . . 16431 1 3 LIG2 2 $Pyrimidinylpeptide C . no native no no . . . 16431 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_UUCG-TAR _Entity.Sf_category entity _Entity.Sf_framecode UUCG-TAR _Entity.Entry_ID 16431 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name UUCG-TAR _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 ; GGCCAGAUUGAGCUUCGGCU CUCUGGUC ; _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 28 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 16 G . 16431 1 2 17 G . 16431 1 3 18 C . 16431 1 4 19 C . 16431 1 5 20 A . 16431 1 6 21 G . 16431 1 7 22 A . 16431 1 8 23 U . 16431 1 9 25 U . 16431 1 10 26 G . 16431 1 11 27 A . 16431 1 12 28 G . 16431 1 13 29 C . 16431 1 14 31 U . 16431 1 15 32 U . 16431 1 16 33 C . 16431 1 17 34 G . 16431 1 18 36 G . 16431 1 19 37 C . 16431 1 20 38 U . 16431 1 21 39 C . 16431 1 22 40 U . 16431 1 23 41 C . 16431 1 24 42 U . 16431 1 25 43 G . 16431 1 26 44 G . 16431 1 27 45 U . 16431 1 28 46 C . 16431 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 16431 1 . G 2 2 16431 1 . C 3 3 16431 1 . C 4 4 16431 1 . A 5 5 16431 1 . G 6 6 16431 1 . A 7 7 16431 1 . U 8 8 16431 1 . U 9 9 16431 1 . G 10 10 16431 1 . A 11 11 16431 1 . G 12 12 16431 1 . C 13 13 16431 1 . U 14 14 16431 1 . U 15 15 16431 1 . C 16 16 16431 1 . G 17 17 16431 1 . G 18 18 16431 1 . C 19 19 16431 1 . U 20 20 16431 1 . C 21 21 16431 1 . U 22 22 16431 1 . C 23 23 16431 1 . U 24 24 16431 1 . G 25 25 16431 1 . G 26 26 16431 1 . U 27 27 16431 1 . C 28 28 16431 1 stop_ save_ save_Pyrimidinylpeptide _Entity.Sf_category entity _Entity.Sf_framecode Pyrimidinylpeptide _Entity.Entry_ID 16431 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Pyrimidinylpeptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details '2X=PPA (2-amino-5-(pyrimidin-2-yl)pentanoic acid)' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 3 _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 . DAR . 16431 2 2 . PPA . 16431 2 3 . DAR . 16431 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DAR 1 1 16431 2 . PPA 2 2 16431 2 . DAR 3 3 16431 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 16431 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $UUCG-TAR . 11709 virus . 'HIV Type 2' 'AIDS virus' . . . . . . 'type 2' . . . . . . . . . . . 'The natural hexaloop CUGGGA is substituted by the tetraloop UUCG' 16431 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 16431 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $UUCG-TAR . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . puc19 . . . 16431 1 2 2 $Pyrimidinylpeptide . 'chemical synthesis' . . . . . . . . . . . . . . . . 16431 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DAR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAR _Chem_comp.Entry_ID 16431 _Chem_comp.ID DAR _Chem_comp.Provenance PDB _Chem_comp.Name D-ARGININE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DAR _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 R _Chem_comp.Three_letter_code DAR _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H15 N4 O2' _Chem_comp.Formula_weight 175.209 _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 yes _Chem_comp.Model_coordinates_db_code 1CZQ _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 Thu Nov 10 14:15:06 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(CC(C(=O)O)N)CNC(=[NH2+])N SMILES 'OpenEye OEToolkits' 1.5.0 16431 DAR C(C[C@H](C(=O)O)N)CNC(=[NH2+])N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16431 DAR InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1 InChI InChI 1.03 16431 DAR N[C@H](CCCNC(N)=[NH2+])C(O)=O SMILES_CANONICAL CACTVS 3.341 16431 DAR N[CH](CCCNC(N)=[NH2+])C(O)=O SMILES CACTVS 3.341 16431 DAR O=C(O)C(N)CCCN\C(=[NH2+])N SMILES ACDLabs 10.04 16431 DAR ODKSFYDXXFIFQN-SCSAIBSYSA-O InChIKey InChI 1.03 16431 DAR 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 [amino-[[(4R)-4-amino-5-hydroxy-5-oxo-pentyl]amino]methylidene]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16431 DAR amino{[(4R)-4-amino-4-carboxybutyl]amino}methaniminium 'SYSTEMATIC NAME' ACDLabs 10.04 16431 DAR 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 N . N . . N . . N 0 . . . . no no . . . . 17.418 . -6.202 . 32.216 . -2.318 1.786 -0.308 1 . 16431 DAR CA . CA . . C . . R 0 . . . . no no . . . . 18.673 . -6.893 . 32.489 . -2.260 0.486 0.373 2 . 16431 DAR CB . CB . . C . . N 0 . . . . no no . . . . 18.480 . -8.408 . 32.369 . -1.023 -0.282 -0.099 3 . 16431 DAR CG . CG . . C . . N 0 . . . . no no . . . . 18.169 . -8.847 . 30.969 . 0.238 0.463 0.342 4 . 16431 DAR CD . CD . . C . . N 0 . . . . no no . . . . 19.397 . -8.762 . 30.070 . 1.475 -0.305 -0.130 5 . 16431 DAR NE . NE . . N . . N 0 . . . . no no . . . . 19.715 . -7.408 . 29.607 . 2.683 0.409 0.292 6 . 16431 DAR CZ . CZ . . C . . N 0 . . . . no no . . . . 20.121 . -7.134 . 28.370 . 3.917 -0.093 -0.019 7 . 16431 DAR NH1 . NH1 . . N . . N 0 . . . . no no . . . . 20.248 . -8.118 . 27.481 . 4.020 -1.229 -0.705 8 . 16431 DAR NH2 . NH2 . . N . . N 1 . . . . no no . . . . 20.409 . -5.891 . 28.015 . 5.015 0.556 0.365 9 . 16431 DAR C . C . . C . . N 0 . . . . no no . . . . 19.313 . -6.582 . 33.833 . -3.499 -0.308 0.047 10 . 16431 DAR O . O . . O . . N 0 . . . . no no . . . . 19.994 . -7.423 . 34.421 . -3.870 -1.327 0.838 11 . 16431 DAR OXT . OXT . . O . . N 0 . . . . no yes . . . . 19.100 . -5.379 . 34.342 . -4.157 -0.028 -0.926 12 . 16431 DAR H . H . . H . . N 0 . . . . no no . . . . 17.546 . -5.193 . 32.295 . -2.371 1.593 -1.297 13 . 16431 DAR H2 . H2 . . H . . N 0 . . . . no yes . . . . 16.660 . -6.537 . 32.811 . -3.196 2.210 -0.048 14 . 16431 DAR HA . HA . . H . . N 0 . . . . no no . . . . 19.378 . -6.505 . 31.717 . -2.201 0.642 1.450 15 . 16431 DAR HB2 . HB2 . . H . . N 0 . . . . no no . . . . 19.363 . -8.955 . 32.771 . -1.027 -1.281 0.338 16 . 16431 DAR HB3 . HB3 . . H . . N 0 . . . . no no . . . . 17.702 . -8.768 . 33.082 . -1.037 -0.361 -1.186 17 . 16431 DAR HG2 . HG2 . . H . . N 0 . . . . no no . . . . 17.721 . -9.868 . 30.951 . 0.242 1.462 -0.095 18 . 16431 DAR HG3 . HG3 . . H . . N 0 . . . . no no . . . . 17.311 . -8.275 . 30.543 . 0.253 0.542 1.429 19 . 16431 DAR HD2 . HD2 . . H . . N 0 . . . . no no . . . . 20.280 . -9.218 . 30.574 . 1.471 -1.303 0.307 20 . 16431 DAR HD3 . HD3 . . H . . N 0 . . . . no no . . . . 19.293 . -9.455 . 29.202 . 1.461 -0.383 -1.217 21 . 16431 DAR HE . HE . . H . . N 0 . . . . no no . . . . 20.411 . -7.025 . 30.246 . 2.608 1.236 0.793 22 . 16431 DAR HH11 . HH11 . . H . . N 0 . . . . no no . . . . 20.559 . -7.907 . 26.532 . 3.221 -1.701 -0.985 23 . 16431 DAR HH12 . HH12 . . H . . N 0 . . . . no no . . . . 19.362 . -8.621 . 27.426 . 4.896 -1.584 -0.926 24 . 16431 DAR HH21 . HH21 . . H . . N 0 . . . . no no . . . . 20.311 . -5.137 . 28.695 . 5.890 0.200 0.145 25 . 16431 DAR HH22 . HH22 . . H . . N 0 . . . . no no . . . . 20.720 . -5.680 . 27.066 . 4.940 1.384 0.865 26 . 16431 DAR HXT . HXT . . H . . N 0 . . . . no yes . . . . 19.499 . -5.184 . 35.181 . . . . 27 . 16431 DAR 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 . SING N CA no N 1 . 16431 DAR 2 . SING N H no N 2 . 16431 DAR 3 . SING N H2 no N 3 . 16431 DAR 4 . SING CA CB no N 4 . 16431 DAR 5 . SING CA C no N 5 . 16431 DAR 6 . SING CA HA no N 6 . 16431 DAR 7 . SING CB CG no N 7 . 16431 DAR 8 . SING CB HB2 no N 8 . 16431 DAR 9 . SING CB HB3 no N 9 . 16431 DAR 10 . SING CG CD no N 10 . 16431 DAR 11 . SING CG HG2 no N 11 . 16431 DAR 12 . SING CG HG3 no N 12 . 16431 DAR 13 . SING CD NE no N 13 . 16431 DAR 14 . SING CD HD2 no N 14 . 16431 DAR 15 . SING CD HD3 no N 15 . 16431 DAR 16 . SING NE CZ no N 16 . 16431 DAR 17 . SING NE HE no N 17 . 16431 DAR 18 . SING CZ NH1 no N 18 . 16431 DAR 19 . DOUB CZ NH2 no N 19 . 16431 DAR 20 . SING NH1 HH11 no N 20 . 16431 DAR 21 . SING NH1 HH12 no N 21 . 16431 DAR 22 . SING NH2 HH21 no N 22 . 16431 DAR 23 . SING NH2 HH22 no N 23 . 16431 DAR 24 . DOUB C O no N 24 . 16431 DAR 25 . SING C OXT no N 25 . 16431 DAR 26 . SING OXT HXT no N 26 . 16431 DAR stop_ save_ save_chem_comp_PPA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PPA _Chem_comp.Entry_ID 16431 _Chem_comp.ID PPA _Chem_comp.Provenance PDB _Chem_comp.Name 'METHYLAMINOPHOSPHINIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code PPA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PPA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C H6 N O2 P' _Chem_comp.Formula_weight 95.038 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 Thu Nov 10 14:17:41 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 CP(=O)(N)O SMILES 'OpenEye OEToolkits' 1.5.0 16431 PPA CP(N)(O)=O SMILES CACTVS 2.87 16431 PPA CP(N)(O)=O SMILES_CANONICAL CACTVS 2.87 16431 PPA C[P@](=O)(N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16431 PPA InChI=1S/CH6NO2P/c1-5(2,3)4/h1H3,(H3,2,3,4) InChI InChI 1.03 16431 PPA XQJNSUNTLIFUSQ-UHFFFAOYSA-N InChIKey InChI 1.03 16431 PPA 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 'methylphosphonamidic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16431 PPA 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 N . N . . N . . N 0 . . . . no no . . . . . . . . . . -1.171 1.008 -0.666 1 . 16431 PPA P . P . . P . . N 0 . . . . no no . . . . . . . . . . -0.019 -0.005 0.026 2 . 16431 PPA O1 . O1 . . O . . N 0 . . . . no no . . . . . . . . . . -0.268 -0.112 1.481 3 . 16431 PPA O2 . O2 . . O . . N 0 . . . . no no . . . . . . . . . . -0.115 -1.465 -0.644 4 . 16431 PPA C . C . . C . . N 0 . . . . no no . . . . . . . . . . 1.645 0.685 -0.257 5 . 16431 PPA HN1 . HN1 . . H . . N 0 . . . . no no . . . . . . . . . . -2.074 0.646 -0.398 6 . 16431 PPA HN2 . HN2 . . H . . N 0 . . . . no no . . . . . . . . . . -1.074 1.907 -0.218 7 . 16431 PPA HO2 . HO2 . . H . . N 0 . . . . no no . . . . . . . . . . 0.560 -2.012 -0.220 8 . 16431 PPA H1 . H1 . . H . . N 0 . . . . no no . . . . . . . . . . 1.710 1.674 0.197 9 . 16431 PPA H2 . H2 . . H . . N 0 . . . . no no . . . . . . . . . . 2.391 0.030 0.192 10 . 16431 PPA H3 . H3 . . H . . N 0 . . . . no no . . . . . . . . . . 1.828 0.765 -1.328 11 . 16431 PPA 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 . SING N P no N 1 . 16431 PPA 2 . SING N HN1 no N 2 . 16431 PPA 3 . SING N HN2 no N 3 . 16431 PPA 4 . DOUB P O1 no N 4 . 16431 PPA 5 . SING P O2 no N 5 . 16431 PPA 6 . SING P C no N 6 . 16431 PPA 7 . SING O2 HO2 no N 7 . 16431 PPA 8 . SING C H1 no N 8 . 16431 PPA 9 . SING C H2 no N 9 . 16431 PPA 10 . SING C H3 no N 10 . 16431 PPA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16431 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 6.2' _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 UUCG-TAR '[U-100% 13C; U-100% 15N]' . . 1 $UUCG-TAR . . 0.65 . . mM . . . . 16431 1 2 Pyrimidinylpeptide 'natural abundance' . . 2 $Pyrimidinylpeptide . . 5.2 . . mM . . . . 16431 1 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16431 1 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16431 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16431 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16431 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16431 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 6.2' _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 UUCG-TAR '[U-100% 13C; U-100% 15N]' . . 1 $UUCG-TAR . . 0.65 . . mM . . . . 16431 2 2 Pyrimidinylpeptide 'natural abundance' . . 2 $Pyrimidinylpeptide . . 5.2 . . mM . . . . 16431 2 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16431 2 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16431 2 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16431 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16431 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 6.2' _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 UUCG-TAR 'natural abundance' . . 1 $UUCG-TAR . . 0.65 . . mM . . . . 16431 3 2 Pyrimidinylpeptide 'natural abundance' . . 2 $Pyrimidinylpeptide . . 5.2 . . mM . . . . 16431 3 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16431 3 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16431 3 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16431 3 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16431 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 16431 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 6.2' _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 UUCG-TAR 'natural abundance' . . 1 $UUCG-TAR . . 0.65 . . mM . . . . 16431 4 2 Pyrimidinylpeptide 'natural abundance' . . 2 $Pyrimidinylpeptide . . 5.2 . . mM . . . . 16431 4 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16431 4 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16431 4 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16431 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 16431 _Sample.ID 5 _Sample.Type 'filamentous virus' _Sample.Sub_type . _Sample.Details . _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 UUCG-TAR '[U-100% 13C; U-100% 15N]' . . 1 $UUCG-TAR . . 0.2 . . mM . . . . 16431 5 2 Pyrimidinylpeptide 'natural abundance' . . 2 $Pyrimidinylpeptide . . 0.8 . . mM . . . . 16431 5 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16431 5 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16431 5 5 'Pf1 phage' 'natural abundance' . . . . . . 16 . . mg/mL . . . . 16431 5 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16431 5 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16431 _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' 75 . mM 16431 1 pH 6.2 . pH 16431 1 pressure 1 . atm 16431 1 temperature 298 . K 16431 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 16431 _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' 75 . mM 16431 2 pH 6.2 . pH 16431 2 pressure 1 . atm 16431 2 temperature 283 . K 16431 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16431 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16431 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16431 1 'data analysis' 16431 1 processing 16431 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16431 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 3.114 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16431 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16431 2 'data analysis' 16431 2 'peak picking' 16431 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16431 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version 1.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16431 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16431 3 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 16431 _Software.ID 4 _Software.Type . _Software.Name ARIA _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 16431 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16431 4 stop_ save_ save_HADDOCK _Software.Sf_category software _Software.Sf_framecode HADDOCK _Software.Entry_ID 16431 _Software.ID 5 _Software.Type . _Software.Name HADDOCK _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Dominguez, Boelens and Bonvin' . . 16431 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16431 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16431 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16431 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 16431 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 16431 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_5 _NMR_spectrometer.Entry_ID 16431 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_6 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_6 _NMR_spectrometer.Entry_ID 16431 _NMR_spectrometer.ID 6 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 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 16431 _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 Avance . 900 . . . 16431 1 2 spectrometer_2 Bruker Avance . 800 . . . 16431 1 3 spectrometer_3 Bruker Avance . 700 . . . 16431 1 4 spectrometer_4 Bruker Avance . 600 . . . 16431 1 5 spectrometer_5 Bruker DRX . 600 . . . 16431 1 6 spectrometer_6 Bruker Avance . 400 . . . 16431 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 16431 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 16431 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16431 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16431 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16431 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16431 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16431 1 7 '3D HCCH-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16431 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 16431 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16431 1 10 '2D H(C)N' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16431 1 11 '2D 1H-15N HSQC (2J)' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16431 1 12 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16431 1 13 '2D HNN-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 16431 1 14 '2D H5NN-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16431 1 15 '3D forward-directed HCC-TOCSY-CCH E.COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16431 1 16 '2D 1H-15N CPMG-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 16431 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16431 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . 16431 1 H 1 TSP 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 . . . . . 16431 1 N 15 TSP 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . 16431 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 16431 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16431 1 2 '2D 1H-13C HSQC' . . . 16431 1 6 '3D HCCH-TOCSY' . . . 16431 1 7 '3D HCCH-COSY' . . . 16431 1 8 '3D 1H-15N NOESY' . . . 16431 1 9 '3D 1H-13C NOESY' . . . 16431 1 10 '2D H(C)N' . . . 16431 1 11 '2D 1H-15N HSQC (2J)' . . . 16431 1 13 '2D HNN-COSY' . . . 16431 1 14 '2D H5NN-COSY' . . . 16431 1 16 '2D 1H-15N CPMG-NOESY' . . . 16431 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 16431 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 G H2' H 1 4.86 0.01 . 1 . . . . . 16 G H2' . 16431 1 2 . 1 1 1 1 G C2' C 13 75.44 0.01 . 1 . . . . . 16 G C2' . 16431 1 3 . 1 1 2 2 G H1 H 1 11.69 0.01 . 1 . . . . . 17 G H1 . 16431 1 4 . 1 1 2 2 G H1' H 1 5.97 0.01 . 1 . . . . . 17 G H1' . 16431 1 5 . 1 1 2 2 G H3' H 1 4.60 0.01 . 1 . . . . . 17 G H3' . 16431 1 6 . 1 1 2 2 G H4' H 1 4.58 0.01 . 1 . . . . . 17 G H4' . 16431 1 7 . 1 1 2 2 G H5' H 1 4.46 0.01 . 2 . . . . . 17 G H5' . 16431 1 8 . 1 1 2 2 G H5'' H 1 4.25 0.01 . 2 . . . . . 17 G H5'' . 16431 1 9 . 1 1 2 2 G H8 H 1 7.61 0.01 . 1 . . . . . 17 G H8 . 16431 1 10 . 1 1 2 2 G H21 H 1 6.29 0.01 . 2 . . . . . 17 G H21 . 16431 1 11 . 1 1 2 2 G H22 H 1 4.71 0.01 . 2 . . . . . 17 G H22 . 16431 1 12 . 1 1 2 2 G C1' C 13 93.15 0.10 . 1 . . . . . 17 G C1' . 16431 1 13 . 1 1 2 2 G C2' C 13 75.43 0.05 . 1 . . . . . 17 G C2' . 16431 1 14 . 1 1 2 2 G C3' C 13 72.46 0.10 . 1 . . . . . 17 G C3' . 16431 1 15 . 1 1 2 2 G C4' C 13 82.26 0.09 . 1 . . . . . 17 G C4' . 16431 1 16 . 1 1 2 2 G C8 C 13 137.17 0.01 . 1 . . . . . 17 G C8 . 16431 1 17 . 1 1 2 2 G N1 N 15 146.86 0.01 . 1 . . . . . 17 G N1 . 16431 1 18 . 1 1 2 2 G N2 N 15 74.39 0.01 . 1 . . . . . 17 G N2 . 16431 1 19 . 1 1 2 2 G N7 N 15 236.01 0.01 . 1 . . . . . 17 G N7 . 16431 1 20 . 1 1 2 2 G N9 N 15 171.79 0.03 . 1 . . . . . 17 G N9 . 16431 1 21 . 1 1 3 3 C H1' H 1 5.56 0.01 . 1 . . . . . 18 C H1' . 16431 1 22 . 1 1 3 3 C H2' H 1 4.30 0.01 . 1 . . . . . 18 C H2' . 16431 1 23 . 1 1 3 3 C H3' H 1 4.55 0.01 . 1 . . . . . 18 C H3' . 16431 1 24 . 1 1 3 3 C H5 H 1 5.51 0.01 . 1 . . . . . 18 C H5 . 16431 1 25 . 1 1 3 3 C H5' H 1 4.59 0.01 . 2 . . . . . 18 C H5' . 16431 1 26 . 1 1 3 3 C H5'' H 1 4.15 0.01 . 2 . . . . . 18 C H5'' . 16431 1 27 . 1 1 3 3 C H6 H 1 7.81 0.01 . 1 . . . . . 18 C H6 . 16431 1 28 . 1 1 3 3 C H41 H 1 6.95 0.01 . 2 . . . . . 18 C H41 . 16431 1 29 . 1 1 3 3 C H42 H 1 8.45 0.01 . 2 . . . . . 18 C H42 . 16431 1 30 . 1 1 3 3 C C1' C 13 93.81 0.05 . 1 . . . . . 18 C C1' . 16431 1 31 . 1 1 3 3 C C2' C 13 75.71 0.05 . 1 . . . . . 18 C C2' . 16431 1 32 . 1 1 3 3 C C3' C 13 71.91 0.13 . 1 . . . . . 18 C C3' . 16431 1 33 . 1 1 3 3 C C5 C 13 97.49 0.08 . 1 . . . . . 18 C C5 . 16431 1 34 . 1 1 3 3 C C5' C 13 64.11 0.02 . 1 . . . . . 18 C C5' . 16431 1 35 . 1 1 3 3 C C6 C 13 140.69 0.09 . 1 . . . . . 18 C C6 . 16431 1 36 . 1 1 3 3 C N1 N 15 153.10 0.01 . 1 . . . . . 18 C N1 . 16431 1 37 . 1 1 3 3 C N4 N 15 101.20 0.01 . 1 . . . . . 18 C N4 . 16431 1 38 . 1 1 4 4 C H1' H 1 5.52 0.01 . 1 . . . . . 19 C H1' . 16431 1 39 . 1 1 4 4 C H2' H 1 4.59 0.01 . 1 . . . . . 19 C H2' . 16431 1 40 . 1 1 4 4 C H3' H 1 4.62 0.01 . 1 . . . . . 19 C H3' . 16431 1 41 . 1 1 4 4 C H5 H 1 5.52 0.01 . 1 . . . . . 19 C H5 . 16431 1 42 . 1 1 4 4 C H5' H 1 4.58 0.01 . 2 . . . . . 19 C H5' . 16431 1 43 . 1 1 4 4 C H5'' H 1 4.15 0.01 . 2 . . . . . 19 C H5'' . 16431 1 44 . 1 1 4 4 C H6 H 1 7.83 0.01 . 1 . . . . . 19 C H6 . 16431 1 45 . 1 1 4 4 C H41 H 1 6.88 0.01 . 2 . . . . . 19 C H41 . 16431 1 46 . 1 1 4 4 C H42 H 1 8.38 0.01 . 2 . . . . . 19 C H42 . 16431 1 47 . 1 1 4 4 C C1' C 13 93.80 0.07 . 1 . . . . . 19 C C1' . 16431 1 48 . 1 1 4 4 C C2' C 13 75.29 0.05 . 1 . . . . . 19 C C2' . 16431 1 49 . 1 1 4 4 C C3' C 13 72.14 0.16 . 1 . . . . . 19 C C3' . 16431 1 50 . 1 1 4 4 C C5 C 13 97.95 0.07 . 1 . . . . . 19 C C5 . 16431 1 51 . 1 1 4 4 C C5' C 13 64.48 0.01 . 1 . . . . . 19 C C5' . 16431 1 52 . 1 1 4 4 C C6 C 13 141.10 0.16 . 1 . . . . . 19 C C6 . 16431 1 53 . 1 1 4 4 C N1 N 15 152.05 0.01 . 1 . . . . . 19 C N1 . 16431 1 54 . 1 1 4 4 C N4 N 15 99.52 0.01 . 1 . . . . . 19 C N4 . 16431 1 55 . 1 1 5 5 A H1' H 1 5.94 0.01 . 1 . . . . . 20 A H1' . 16431 1 56 . 1 1 5 5 A H2 H 1 6.94 0.01 . 1 . . . . . 20 A H2 . 16431 1 57 . 1 1 5 5 A H2' H 1 4.70 0.01 . 1 . . . . . 20 A H2' . 16431 1 58 . 1 1 5 5 A H3' H 1 4.74 0.01 . 1 . . . . . 20 A H3' . 16431 1 59 . 1 1 5 5 A H4' H 1 4.55 0.01 . 1 . . . . . 20 A H4' . 16431 1 60 . 1 1 5 5 A H5' H 1 4.19 0.01 . 2 . . . . . 20 A H5' . 16431 1 61 . 1 1 5 5 A H5'' H 1 4.60 0.01 . 2 . . . . . 20 A H5'' . 16431 1 62 . 1 1 5 5 A H8 H 1 8.00 0.01 . 1 . . . . . 20 A H8 . 16431 1 63 . 1 1 5 5 A C1' C 13 92.81 0.10 . 1 . . . . . 20 A C1' . 16431 1 64 . 1 1 5 5 A C2 C 13 152.47 0.02 . 1 . . . . . 20 A C2 . 16431 1 65 . 1 1 5 5 A C2' C 13 75.75 0.06 . 1 . . . . . 20 A C2' . 16431 1 66 . 1 1 5 5 A C3' C 13 72.79 0.11 . 1 . . . . . 20 A C3' . 16431 1 67 . 1 1 5 5 A C4' C 13 81.84 0.22 . 1 . . . . . 20 A C4' . 16431 1 68 . 1 1 5 5 A C5' C 13 65.10 0.02 . 1 . . . . . 20 A C5' . 16431 1 69 . 1 1 5 5 A C8 C 13 139.28 0.04 . 1 . . . . . 20 A C8 . 16431 1 70 . 1 1 5 5 A N9 N 15 172.08 0.01 . 1 . . . . . 20 A N9 . 16431 1 71 . 1 1 6 6 G H1 H 1 12.61 0.01 . 1 . . . . . 21 G H1 . 16431 1 72 . 1 1 6 6 G H1' H 1 5.55 0.01 . 1 . . . . . 21 G H1' . 16431 1 73 . 1 1 6 6 G H2' H 1 4.44 0.01 . 1 . . . . . 21 G H2' . 16431 1 74 . 1 1 6 6 G H3' H 1 4.49 0.01 . 1 . . . . . 21 G H3' . 16431 1 75 . 1 1 6 6 G H4' H 1 4.49 0.01 . 1 . . . . . 21 G H4' . 16431 1 76 . 1 1 6 6 G H5' H 1 4.09 0.01 . 2 . . . . . 21 G H5' . 16431 1 77 . 1 1 6 6 G H5'' H 1 4.49 0.01 . 2 . . . . . 21 G H5'' . 16431 1 78 . 1 1 6 6 G H8 H 1 7.11 0.01 . 1 . . . . . 21 G H8 . 16431 1 79 . 1 1 6 6 G C1' C 13 92.53 0.09 . 1 . . . . . 21 G C1' . 16431 1 80 . 1 1 6 6 G C2' C 13 75.30 0.06 . 1 . . . . . 21 G C2' . 16431 1 81 . 1 1 6 6 G C3' C 13 72.64 0.14 . 1 . . . . . 21 G C3' . 16431 1 82 . 1 1 6 6 G C5' C 13 65.62 0.09 . 1 . . . . . 21 G C5' . 16431 1 83 . 1 1 6 6 G C8 C 13 135.68 0.01 . 1 . . . . . 21 G C8 . 16431 1 84 . 1 1 6 6 G N1 N 15 148.06 0.01 . 1 . . . . . 21 G N1 . 16431 1 85 . 1 1 6 6 G N9 N 15 170.42 0.01 . 1 . . . . . 21 G N9 . 16431 1 86 . 1 1 7 7 A H1' H 1 5.98 0.01 . 1 . . . . . 22 A H1' . 16431 1 87 . 1 1 7 7 A H2 H 1 7.20 0.01 . 1 . . . . . 22 A H2 . 16431 1 88 . 1 1 7 7 A H2' H 1 4.35 0.01 . 1 . . . . . 22 A H2' . 16431 1 89 . 1 1 7 7 A H3' H 1 4.65 0.01 . 1 . . . . . 22 A H3' . 16431 1 90 . 1 1 7 7 A H4' H 1 4.48 0.01 . 1 . . . . . 22 A H4' . 16431 1 91 . 1 1 7 7 A H5' H 1 4.14 0.01 . 2 . . . . . 22 A H5' . 16431 1 92 . 1 1 7 7 A H5'' H 1 4.62 0.01 . 2 . . . . . 22 A H5'' . 16431 1 93 . 1 1 7 7 A H8 H 1 7.79 0.01 . 1 . . . . . 22 A H8 . 16431 1 94 . 1 1 7 7 A C1' C 13 92.64 0.10 . 1 . . . . . 22 A C1' . 16431 1 95 . 1 1 7 7 A C2 C 13 154.04 0.03 . 1 . . . . . 22 A C2 . 16431 1 96 . 1 1 7 7 A C2' C 13 75.67 0.06 . 1 . . . . . 22 A C2' . 16431 1 97 . 1 1 7 7 A C3' C 13 72.81 0.10 . 1 . . . . . 22 A C3' . 16431 1 98 . 1 1 7 7 A C5' C 13 64.40 0.06 . 1 . . . . . 22 A C5' . 16431 1 99 . 1 1 7 7 A C8 C 13 139.16 0.02 . 1 . . . . . 22 A C8 . 16431 1 100 . 1 1 7 7 A N1 N 15 224.91 0.01 . 1 . . . . . 22 A N1 . 16431 1 101 . 1 1 7 7 A N3 N 15 215.09 0.01 . 1 . . . . . 22 A N3 . 16431 1 102 . 1 1 7 7 A N9 N 15 171.99 0.01 . 1 . . . . . 22 A N9 . 16431 1 103 . 1 1 8 8 U H1' H 1 5.90 0.01 . 1 . . . . . 23 U H1' . 16431 1 104 . 1 1 8 8 U H2' H 1 4.51 0.01 . 1 . . . . . 23 U H2' . 16431 1 105 . 1 1 8 8 U H3' H 1 4.82 0.01 . 1 . . . . . 23 U H3' . 16431 1 106 . 1 1 8 8 U H4' H 1 4.51 0.01 . 1 . . . . . 23 U H4' . 16431 1 107 . 1 1 8 8 U H5 H 1 5.57 0.01 . 1 . . . . . 23 U H5 . 16431 1 108 . 1 1 8 8 U H5' H 1 4.29 0.01 . 2 . . . . . 23 U H5' . 16431 1 109 . 1 1 8 8 U H5'' H 1 4.29 0.01 . 2 . . . . . 23 U H5'' . 16431 1 110 . 1 1 8 8 U H6 H 1 7.72 0.01 . 1 . . . . . 23 U H6 . 16431 1 111 . 1 1 8 8 U C1' C 13 89.26 0.10 . 1 . . . . . 23 U C1' . 16431 1 112 . 1 1 8 8 U C2' C 13 73.61 0.12 . 1 . . . . . 23 U C2' . 16431 1 113 . 1 1 8 8 U C3' C 13 77.16 0.11 . 1 . . . . . 23 U C3' . 16431 1 114 . 1 1 8 8 U C4' C 13 85.35 0.10 . 1 . . . . . 23 U C4' . 16431 1 115 . 1 1 8 8 U C5 C 13 103.80 0.07 . 1 . . . . . 23 U C5 . 16431 1 116 . 1 1 8 8 U C5' C 13 67.74 0.07 . 1 . . . . . 23 U C5' . 16431 1 117 . 1 1 8 8 U C6 C 13 144.29 0.07 . 1 . . . . . 23 U C6 . 16431 1 118 . 1 1 8 8 U N1 N 15 144.05 0.01 . 1 . . . . . 23 U N1 . 16431 1 119 . 1 1 9 9 U H1' H 1 6.05 0.01 . 1 . . . . . 25 U H1' . 16431 1 120 . 1 1 9 9 U H2' H 1 4.51 0.01 . 1 . . . . . 25 U H2' . 16431 1 121 . 1 1 9 9 U H3' H 1 4.70 0.01 . 1 . . . . . 25 U H3' . 16431 1 122 . 1 1 9 9 U H4' H 1 4.57 0.01 . 1 . . . . . 25 U H4' . 16431 1 123 . 1 1 9 9 U H5 H 1 6.00 0.01 . 1 . . . . . 25 U H5 . 16431 1 124 . 1 1 9 9 U H5' H 1 4.28 0.01 . 2 . . . . . 25 U H5' . 16431 1 125 . 1 1 9 9 U H5'' H 1 4.30 0.01 . 2 . . . . . 25 U H5'' . 16431 1 126 . 1 1 9 9 U H6 H 1 7.92 0.01 . 1 . . . . . 25 U H6 . 16431 1 127 . 1 1 9 9 U C1' C 13 91.11 0.10 . 1 . . . . . 25 U C1' . 16431 1 128 . 1 1 9 9 U C2' C 13 75.60 0.08 . 1 . . . . . 25 U C2' . 16431 1 129 . 1 1 9 9 U C3' C 13 75.74 0.07 . 1 . . . . . 25 U C3' . 16431 1 130 . 1 1 9 9 U C4' C 13 84.92 0.09 . 1 . . . . . 25 U C4' . 16431 1 131 . 1 1 9 9 U C5 C 13 105.48 0.05 . 1 . . . . . 25 U C5 . 16431 1 132 . 1 1 9 9 U C5' C 13 67.39 0.11 . 1 . . . . . 25 U C5' . 16431 1 133 . 1 1 9 9 U C6 C 13 144.39 0.09 . 1 . . . . . 25 U C6 . 16431 1 134 . 1 1 9 9 U N1 N 15 145.64 0.02 . 1 . . . . . 25 U N1 . 16431 1 135 . 1 1 10 10 G H1 H 1 12.56 0.01 . 1 . . . . . 26 G H1 . 16431 1 136 . 1 1 10 10 G H1' H 1 5.91 0.01 . 1 . . . . . 26 G H1' . 16431 1 137 . 1 1 10 10 G H2' H 1 4.97 0.01 . 1 . . . . . 26 G H2' . 16431 1 138 . 1 1 10 10 G H3' H 1 4.96 0.01 . 1 . . . . . 26 G H3' . 16431 1 139 . 1 1 10 10 G H4' H 1 4.74 0.01 . 1 . . . . . 26 G H4' . 16431 1 140 . 1 1 10 10 G H5' H 1 4.53 0.01 . 2 . . . . . 26 G H5' . 16431 1 141 . 1 1 10 10 G H5'' H 1 4.31 0.01 . 2 . . . . . 26 G H5'' . 16431 1 142 . 1 1 10 10 G H8 H 1 7.77 0.01 . 1 . . . . . 26 G H8 . 16431 1 143 . 1 1 10 10 G H21 H 1 5.88 0.01 . 2 . . . . . 26 G H21 . 16431 1 144 . 1 1 10 10 G H22 H 1 8.10 0.01 . 2 . . . . . 26 G H22 . 16431 1 145 . 1 1 10 10 G C1' C 13 94.43 0.07 . 1 . . . . . 26 G C1' . 16431 1 146 . 1 1 10 10 G C2' C 13 75.48 0.08 . 1 . . . . . 26 G C2' . 16431 1 147 . 1 1 10 10 G C3' C 13 74.95 0.09 . 1 . . . . . 26 G C3' . 16431 1 148 . 1 1 10 10 G C4' C 13 83.96 0.08 . 1 . . . . . 26 G C4' . 16431 1 149 . 1 1 10 10 G C5' C 13 70.16 0.08 . 1 . . . . . 26 G C5' . 16431 1 150 . 1 1 10 10 G C8 C 13 138.42 0.03 . 1 . . . . . 26 G C8 . 16431 1 151 . 1 1 10 10 G N1 N 15 148.53 0.01 . 1 . . . . . 26 G N1 . 16431 1 152 . 1 1 10 10 G N2 N 15 75.45 0.01 . 1 . . . . . 26 G N2 . 16431 1 153 . 1 1 10 10 G N7 N 15 231.47 0.01 . 1 . . . . . 26 G N7 . 16431 1 154 . 1 1 10 10 G N9 N 15 170.23 0.09 . 1 . . . . . 26 G N9 . 16431 1 155 . 1 1 11 11 A H1' H 1 6.07 0.01 . 1 . . . . . 27 A H1' . 16431 1 156 . 1 1 11 11 A H2 H 1 7.49 0.01 . 1 . . . . . 27 A H2 . 16431 1 157 . 1 1 11 11 A H2' H 1 4.76 0.01 . 1 . . . . . 27 A H2' . 16431 1 158 . 1 1 11 11 A H3' H 1 4.76 0.01 . 1 . . . . . 27 A H3' . 16431 1 159 . 1 1 11 11 A H4' H 1 4.63 0.01 . 1 . . . . . 27 A H4' . 16431 1 160 . 1 1 11 11 A H5' H 1 4.68 0.01 . 2 . . . . . 27 A H5' . 16431 1 161 . 1 1 11 11 A H5'' H 1 4.22 0.01 . 2 . . . . . 27 A H5'' . 16431 1 162 . 1 1 11 11 A H8 H 1 7.82 0.01 . 1 . . . . . 27 A H8 . 16431 1 163 . 1 1 11 11 A H61 H 1 8.03 0.01 . 2 . . . . . 27 A H61 . 16431 1 164 . 1 1 11 11 A H62 H 1 8.03 0.01 . 2 . . . . . 27 A H62 . 16431 1 165 . 1 1 11 11 A C1' C 13 93.06 0.09 . 1 . . . . . 27 A C1' . 16431 1 166 . 1 1 11 11 A C2 C 13 153.62 0.05 . 1 . . . . . 27 A C2 . 16431 1 167 . 1 1 11 11 A C2' C 13 75.72 0.06 . 1 . . . . . 27 A C2' . 16431 1 168 . 1 1 11 11 A C3' C 13 73.47 0.14 . 1 . . . . . 27 A C3' . 16431 1 169 . 1 1 11 11 A C4' C 13 82.30 0.11 . 1 . . . . . 27 A C4' . 16431 1 170 . 1 1 11 11 A C5' C 13 65.37 0.09 . 1 . . . . . 27 A C5' . 16431 1 171 . 1 1 11 11 A C8 C 13 139.78 0.03 . 1 . . . . . 27 A C8 . 16431 1 172 . 1 1 11 11 A N3 N 15 211.92 0.01 . 1 . . . . . 27 A N3 . 16431 1 173 . 1 1 11 11 A N6 N 15 86.66 0.01 . 1 . . . . . 27 A N6 . 16431 1 174 . 1 1 11 11 A N7 N 15 230.87 0.01 . 1 . . . . . 27 A N7 . 16431 1 175 . 1 1 11 11 A N9 N 15 170.59 0.03 . 1 . . . . . 27 A N9 . 16431 1 176 . 1 1 12 12 G H1 H 1 13.64 0.01 . 1 . . . . . 28 G H1 . 16431 1 177 . 1 1 12 12 G H1' H 1 5.90 0.01 . 1 . . . . . 28 G H1' . 16431 1 178 . 1 1 12 12 G H2' H 1 4.59 0.01 . 1 . . . . . 28 G H2' . 16431 1 179 . 1 1 12 12 G H3' H 1 4.56 0.01 . 1 . . . . . 28 G H3' . 16431 1 180 . 1 1 12 12 G H4' H 1 4.55 0.01 . 1 . . . . . 28 G H4' . 16431 1 181 . 1 1 12 12 G H5' H 1 4.19 0.01 . 2 . . . . . 28 G H5' . 16431 1 182 . 1 1 12 12 G H5'' H 1 4.60 0.01 . 2 . . . . . 28 G H5'' . 16431 1 183 . 1 1 12 12 G H8 H 1 7.59 0.01 . 1 . . . . . 28 G H8 . 16431 1 184 . 1 1 12 12 G C1' C 13 92.53 0.11 . 1 . . . . . 28 G C1' . 16431 1 185 . 1 1 12 12 G C2' C 13 75.63 0.06 . 1 . . . . . 28 G C2' . 16431 1 186 . 1 1 12 12 G C3' C 13 72.71 0.16 . 1 . . . . . 28 G C3' . 16431 1 187 . 1 1 12 12 G C4' C 13 81.91 0.20 . 1 . . . . . 28 G C4' . 16431 1 188 . 1 1 12 12 G C5' C 13 65.36 0.06 . 1 . . . . . 28 G C5' . 16431 1 189 . 1 1 12 12 G C8 C 13 136.12 0.02 . 1 . . . . . 28 G C8 . 16431 1 190 . 1 1 12 12 G N1 N 15 149.28 0.01 . 1 . . . . . 28 G N1 . 16431 1 191 . 1 1 12 12 G N9 N 15 171.45 0.01 . 1 . . . . . 28 G N9 . 16431 1 192 . 1 1 13 13 C H1' H 1 5.56 0.01 . 1 . . . . . 29 C H1' . 16431 1 193 . 1 1 13 13 C H2' H 1 4.49 0.01 . 1 . . . . . 29 C H2' . 16431 1 194 . 1 1 13 13 C H3' H 1 4.28 0.01 . 1 . . . . . 29 C H3' . 16431 1 195 . 1 1 13 13 C H4' H 1 4.49 0.01 . 1 . . . . . 29 C H4' . 16431 1 196 . 1 1 13 13 C H5 H 1 5.23 0.01 . 1 . . . . . 29 C H5 . 16431 1 197 . 1 1 13 13 C H5' H 1 4.54 0.01 . 2 . . . . . 29 C H5' . 16431 1 198 . 1 1 13 13 C H5'' H 1 4.09 0.01 . 2 . . . . . 29 C H5'' . 16431 1 199 . 1 1 13 13 C H6 H 1 7.47 0.01 . 1 . . . . . 29 C H6 . 16431 1 200 . 1 1 13 13 C H41 H 1 6.82 0.01 . 2 . . . . . 29 C H41 . 16431 1 201 . 1 1 13 13 C H42 H 1 8.54 0.01 . 2 . . . . . 29 C H42 . 16431 1 202 . 1 1 13 13 C C1' C 13 93.86 0.03 . 1 . . . . . 29 C C1' . 16431 1 203 . 1 1 13 13 C C2' C 13 75.49 0.09 . 1 . . . . . 29 C C2' . 16431 1 204 . 1 1 13 13 C C3' C 13 72.03 0.12 . 1 . . . . . 29 C C3' . 16431 1 205 . 1 1 13 13 C C5 C 13 97.52 0.14 . 1 . . . . . 29 C C5 . 16431 1 206 . 1 1 13 13 C C5' C 13 64.66 0.06 . 1 . . . . . 29 C C5' . 16431 1 207 . 1 1 13 13 C C6 C 13 140.44 0.10 . 1 . . . . . 29 C C6 . 16431 1 208 . 1 1 13 13 C N1 N 15 152.52 0.01 . 1 . . . . . 29 C N1 . 16431 1 209 . 1 1 13 13 C N4 N 15 100.28 0.01 . 1 . . . . . 29 C N4 . 16431 1 210 . 1 1 14 14 U H1' H 1 5.72 0.01 . 1 . . . . . 31 U H1' . 16431 1 211 . 1 1 14 14 U H2' H 1 3.83 0.01 . 1 . . . . . 31 U H2' . 16431 1 212 . 1 1 14 14 U H3' H 1 4.57 0.01 . 1 . . . . . 31 U H3' . 16431 1 213 . 1 1 14 14 U H4' H 1 4.42 0.01 . 1 . . . . . 31 U H4' . 16431 1 214 . 1 1 14 14 U H5 H 1 5.73 0.01 . 1 . . . . . 31 U H5 . 16431 1 215 . 1 1 14 14 U H5' H 1 4.13 0.01 . 2 . . . . . 31 U H5' . 16431 1 216 . 1 1 14 14 U H5'' H 1 4.53 0.01 . 2 . . . . . 31 U H5'' . 16431 1 217 . 1 1 14 14 U H6 H 1 7.82 0.01 . 1 . . . . . 31 U H6 . 16431 1 218 . 1 1 14 14 U C1' C 13 94.53 0.10 . 1 . . . . . 31 U C1' . 16431 1 219 . 1 1 14 14 U C2' C 13 76.00 0.07 . 1 . . . . . 31 U C2' . 16431 1 220 . 1 1 14 14 U C3' C 13 73.28 0.11 . 1 . . . . . 31 U C3' . 16431 1 221 . 1 1 14 14 U C4' C 13 82.58 0.10 . 1 . . . . . 31 U C4' . 16431 1 222 . 1 1 14 14 U C5 C 13 105.13 0.06 . 1 . . . . . 31 U C5 . 16431 1 223 . 1 1 14 14 U C5' C 13 64.07 0.03 . 1 . . . . . 31 U C5' . 16431 1 224 . 1 1 14 14 U C6 C 13 141.02 0.16 . 1 . . . . . 31 U C6 . 16431 1 225 . 1 1 14 14 U N1 N 15 148.22 0.02 . 1 . . . . . 31 U N1 . 16431 1 226 . 1 1 15 15 U H1' H 1 6.14 0.01 . 1 . . . . . 32 U H1' . 16431 1 227 . 1 1 15 15 U H2' H 1 4.70 0.01 . 1 . . . . . 32 U H2' . 16431 1 228 . 1 1 15 15 U H3' H 1 4.07 0.01 . 1 . . . . . 32 U H3' . 16431 1 229 . 1 1 15 15 U H4' H 1 4.52 0.01 . 1 . . . . . 32 U H4' . 16431 1 230 . 1 1 15 15 U H5 H 1 5.91 0.01 . 1 . . . . . 32 U H5 . 16431 1 231 . 1 1 15 15 U H5' H 1 4.28 0.01 . 2 . . . . . 32 U H5' . 16431 1 232 . 1 1 15 15 U H5'' H 1 4.08 0.01 . 2 . . . . . 32 U H5'' . 16431 1 233 . 1 1 15 15 U H6 H 1 8.06 0.01 . 1 . . . . . 32 U H6 . 16431 1 234 . 1 1 15 15 U C1' C 13 89.26 0.11 . 1 . . . . . 32 U C1' . 16431 1 235 . 1 1 15 15 U C2' C 13 74.62 0.12 . 1 . . . . . 32 U C2' . 16431 1 236 . 1 1 15 15 U C3' C 13 77.83 0.09 . 1 . . . . . 32 U C3' . 16431 1 237 . 1 1 15 15 U C4' C 13 87.03 0.08 . 1 . . . . . 32 U C4' . 16431 1 238 . 1 1 15 15 U C5 C 13 105.49 0.08 . 1 . . . . . 32 U C5 . 16431 1 239 . 1 1 15 15 U C5' C 13 67.89 0.12 . 1 . . . . . 32 U C5' . 16431 1 240 . 1 1 15 15 U C6 C 13 144.94 0.13 . 1 . . . . . 32 U C6 . 16431 1 241 . 1 1 15 15 U N1 N 15 145.07 0.01 . 1 . . . . . 32 U N1 . 16431 1 242 . 1 1 16 16 C H1' H 1 5.99 0.01 . 1 . . . . . 33 C H1' . 16431 1 243 . 1 1 16 16 C H2' H 1 4.14 0.01 . 1 . . . . . 33 C H2' . 16431 1 244 . 1 1 16 16 C H3' H 1 4.53 0.01 . 1 . . . . . 33 C H3' . 16431 1 245 . 1 1 16 16 C H4' H 1 3.84 0.04 . 1 . . . . . 33 C H4' . 16431 1 246 . 1 1 16 16 C H5 H 1 6.16 0.01 . 1 . . . . . 33 C H5 . 16431 1 247 . 1 1 16 16 C H5' H 1 3.65 0.01 . 2 . . . . . 33 C H5' . 16431 1 248 . 1 1 16 16 C H5'' H 1 2.77 0.01 . 2 . . . . . 33 C H5'' . 16431 1 249 . 1 1 16 16 C H6 H 1 7.73 0.01 . 1 . . . . . 33 C H6 . 16431 1 250 . 1 1 16 16 C H41 H 1 6.30 0.01 . 2 . . . . . 33 C H41 . 16431 1 251 . 1 1 16 16 C H42 H 1 7.21 0.01 . 2 . . . . . 33 C H42 . 16431 1 252 . 1 1 16 16 C C1' C 13 89.18 0.09 . 1 . . . . . 33 C C1' . 16431 1 253 . 1 1 16 16 C C2' C 13 77.61 0.11 . 1 . . . . . 33 C C2' . 16431 1 254 . 1 1 16 16 C C3' C 13 80.34 0.09 . 1 . . . . . 33 C C3' . 16431 1 255 . 1 1 16 16 C C4' C 13 84.57 0.07 . 1 . . . . . 33 C C4' . 16431 1 256 . 1 1 16 16 C C5 C 13 98.61 0.11 . 1 . . . . . 33 C C5 . 16431 1 257 . 1 1 16 16 C C5' C 13 67.43 0.07 . 1 . . . . . 33 C C5' . 16431 1 258 . 1 1 16 16 C C6 C 13 142.83 0.12 . 1 . . . . . 33 C C6 . 16431 1 259 . 1 1 16 16 C N1 N 15 151.95 0.01 . 1 . . . . . 33 C N1 . 16431 1 260 . 1 1 16 16 C N4 N 15 95.03 0.01 . 1 . . . . . 33 C N4 . 16431 1 261 . 1 1 17 17 G H1 H 1 9.94 0.01 . 1 . . . . . 34 G H1 . 16431 1 262 . 1 1 17 17 G H1' H 1 6.00 0.01 . 1 . . . . . 34 G H1' . 16431 1 263 . 1 1 17 17 G H2' H 1 4.85 0.01 . 1 . . . . . 34 G H2' . 16431 1 264 . 1 1 17 17 G H3' H 1 5.66 0.01 . 1 . . . . . 34 G H3' . 16431 1 265 . 1 1 17 17 G H4' H 1 4.45 0.01 . 1 . . . . . 34 G H4' . 16431 1 266 . 1 1 17 17 G H5' H 1 4.22 0.01 . 2 . . . . . 34 G H5' . 16431 1 267 . 1 1 17 17 G H5'' H 1 4.44 0.01 . 2 . . . . . 34 G H5'' . 16431 1 268 . 1 1 17 17 G H8 H 1 7.90 0.01 . 1 . . . . . 34 G H8 . 16431 1 269 . 1 1 17 17 G C1' C 13 94.52 0.10 . 1 . . . . . 34 G C1' . 16431 1 270 . 1 1 17 17 G C2' C 13 77.32 0.06 . 1 . . . . . 34 G C2' . 16431 1 271 . 1 1 17 17 G C3' C 13 75.94 0.13 . 1 . . . . . 34 G C3' . 16431 1 272 . 1 1 17 17 G C4' C 13 83.29 0.10 . 1 . . . . . 34 G C4' . 16431 1 273 . 1 1 17 17 G C5' C 13 69.09 0.07 . 1 . . . . . 34 G C5' . 16431 1 274 . 1 1 17 17 G C8 C 13 142.94 0.03 . 1 . . . . . 34 G C8 . 16431 1 275 . 1 1 17 17 G N1 N 15 144.70 0.01 . 1 . . . . . 34 G N1 . 16431 1 276 . 1 1 17 17 G N7 N 15 233.54 0.01 . 1 . . . . . 34 G N7 . 16431 1 277 . 1 1 17 17 G N9 N 15 172.81 0.08 . 1 . . . . . 34 G N9 . 16431 1 278 . 1 1 18 18 G H1 H 1 13.45 0.01 . 1 . . . . . 36 G H1 . 16431 1 279 . 1 1 18 18 G H1' H 1 4.48 0.01 . 1 . . . . . 36 G H1' . 16431 1 280 . 1 1 18 18 G H2' H 1 4.48 0.01 . 1 . . . . . 36 G H2' . 16431 1 281 . 1 1 18 18 G H3' H 1 4.30 0.01 . 1 . . . . . 36 G H3' . 16431 1 282 . 1 1 18 18 G H4' H 1 4.43 0.01 . 1 . . . . . 36 G H4' . 16431 1 283 . 1 1 18 18 G H5' H 1 4.29 0.01 . 2 . . . . . 36 G H5' . 16431 1 284 . 1 1 18 18 G H5'' H 1 4.52 0.01 . 2 . . . . . 36 G H5'' . 16431 1 285 . 1 1 18 18 G H8 H 1 8.33 0.01 . 1 . . . . . 36 G H8 . 16431 1 286 . 1 1 18 18 G C1' C 13 93.33 0.03 . 1 . . . . . 36 G C1' . 16431 1 287 . 1 1 18 18 G C2' C 13 75.01 0.04 . 1 . . . . . 36 G C2' . 16431 1 288 . 1 1 18 18 G C3' C 13 74.68 0.06 . 1 . . . . . 36 G C3' . 16431 1 289 . 1 1 18 18 G C4' C 13 83.28 0.04 . 1 . . . . . 36 G C4' . 16431 1 290 . 1 1 18 18 G C5' C 13 69.86 0.10 . 1 . . . . . 36 G C5' . 16431 1 291 . 1 1 18 18 G C8 C 13 138.91 0.03 . 1 . . . . . 36 G C8 . 16431 1 292 . 1 1 18 18 G N1 N 15 149.72 0.01 . 1 . . . . . 36 G N1 . 16431 1 293 . 1 1 18 18 G N7 N 15 234.97 0.02 . 1 . . . . . 36 G N7 . 16431 1 294 . 1 1 18 18 G N9 N 15 171.50 0.04 . 1 . . . . . 36 G N9 . 16431 1 295 . 1 1 19 19 C H1' H 1 5.59 0.01 . 1 . . . . . 37 C H1' . 16431 1 296 . 1 1 19 19 C H2' H 1 4.51 0.01 . 1 . . . . . 37 C H2' . 16431 1 297 . 1 1 19 19 C H3' H 1 4.51 0.01 . 1 . . . . . 37 C H3' . 16431 1 298 . 1 1 19 19 C H4' H 1 4.44 0.01 . 1 . . . . . 37 C H4' . 16431 1 299 . 1 1 19 19 C H5 H 1 5.27 0.01 . 1 . . . . . 37 C H5 . 16431 1 300 . 1 1 19 19 C H5' H 1 4.09 0.01 . 2 . . . . . 37 C H5' . 16431 1 301 . 1 1 19 19 C H5'' H 1 4.56 0.01 . 2 . . . . . 37 C H5'' . 16431 1 302 . 1 1 19 19 C H6 H 1 7.84 0.01 . 1 . . . . . 37 C H6 . 16431 1 303 . 1 1 19 19 C H41 H 1 6.82 0.01 . 2 . . . . . 37 C H41 . 16431 1 304 . 1 1 19 19 C H42 H 1 8.92 0.01 . 2 . . . . . 37 C H42 . 16431 1 305 . 1 1 19 19 C C1' C 13 94.11 0.10 . 1 . . . . . 37 C C1' . 16431 1 306 . 1 1 19 19 C C2' C 13 75.40 0.06 . 1 . . . . . 37 C C2' . 16431 1 307 . 1 1 19 19 C C3' C 13 71.98 0.12 . 1 . . . . . 37 C C3' . 16431 1 308 . 1 1 19 19 C C4' C 13 81.97 0.14 . 1 . . . . . 37 C C4' . 16431 1 309 . 1 1 19 19 C C5 C 13 96.78 0.19 . 1 . . . . . 37 C C5 . 16431 1 310 . 1 1 19 19 C C5' C 13 64.15 0.06 . 1 . . . . . 37 C C5' . 16431 1 311 . 1 1 19 19 C C6 C 13 141.88 0.11 . 1 . . . . . 37 C C6 . 16431 1 312 . 1 1 19 19 C N1 N 15 153.13 0.01 . 1 . . . . . 37 C N1 . 16431 1 313 . 1 1 19 19 C N4 N 15 99.68 0.01 . 1 . . . . . 37 C N4 . 16431 1 314 . 1 1 20 20 U H1' H 1 5.71 0.01 . 1 . . . . . 38 U H1' . 16431 1 315 . 1 1 20 20 U H2' H 1 4.81 0.01 . 1 . . . . . 38 U H2' . 16431 1 316 . 1 1 20 20 U H3 H 1 14.26 0.01 . 1 . . . . . 38 U H3 . 16431 1 317 . 1 1 20 20 U H3' H 1 4.55 0.01 . 1 . . . . . 38 U H3' . 16431 1 318 . 1 1 20 20 U H4' H 1 4.47 0.01 . 1 . . . . . 38 U H4' . 16431 1 319 . 1 1 20 20 U H5 H 1 5.51 0.01 . 1 . . . . . 38 U H5 . 16431 1 320 . 1 1 20 20 U H5' H 1 4.15 0.01 . 2 . . . . . 38 U H5' . 16431 1 321 . 1 1 20 20 U H5'' H 1 4.61 0.01 . 2 . . . . . 38 U H5'' . 16431 1 322 . 1 1 20 20 U H6 H 1 7.96 0.01 . 1 . . . . . 38 U H6 . 16431 1 323 . 1 1 20 20 U C1' C 13 93.50 0.10 . 1 . . . . . 38 U C1' . 16431 1 324 . 1 1 20 20 U C2' C 13 75.65 0.08 . 1 . . . . . 38 U C2' . 16431 1 325 . 1 1 20 20 U C3' C 13 72.52 0.22 . 1 . . . . . 38 U C3' . 16431 1 326 . 1 1 20 20 U C4' C 13 81.95 0.15 . 1 . . . . . 38 U C4' . 16431 1 327 . 1 1 20 20 U C5 C 13 103.34 0.04 . 1 . . . . . 38 U C5 . 16431 1 328 . 1 1 20 20 U C5' C 13 64.40 0.12 . 1 . . . . . 38 U C5' . 16431 1 329 . 1 1 20 20 U C6 C 13 141.70 0.06 . 1 . . . . . 38 U C6 . 16431 1 330 . 1 1 20 20 U N1 N 15 148.35 0.02 . 1 . . . . . 38 U N1 . 16431 1 331 . 1 1 20 20 U N3 N 15 163.48 0.01 . 1 . . . . . 38 U N3 . 16431 1 332 . 1 1 21 21 C H1' H 1 5.34 0.01 . 1 . . . . . 39 C H1' . 16431 1 333 . 1 1 21 21 C H2' H 1 4.52 0.01 . 1 . . . . . 39 C H2' . 16431 1 334 . 1 1 21 21 C H3' H 1 4.10 0.01 . 1 . . . . . 39 C H3' . 16431 1 335 . 1 1 21 21 C H4' H 1 4.57 0.01 . 1 . . . . . 39 C H4' . 16431 1 336 . 1 1 21 21 C H5 H 1 5.65 0.01 . 1 . . . . . 39 C H5 . 16431 1 337 . 1 1 21 21 C H5' H 1 4.16 0.01 . 2 . . . . . 39 C H5' . 16431 1 338 . 1 1 21 21 C H5'' H 1 4.42 0.01 . 2 . . . . . 39 C H5'' . 16431 1 339 . 1 1 21 21 C H6 H 1 7.57 0.01 . 1 . . . . . 39 C H6 . 16431 1 340 . 1 1 21 21 C H41 H 1 7.13 0.01 . 2 . . . . . 39 C H41 . 16431 1 341 . 1 1 21 21 C H42 H 1 8.46 0.01 . 2 . . . . . 39 C H42 . 16431 1 342 . 1 1 21 21 C C1' C 13 95.26 0.08 . 1 . . . . . 39 C C1' . 16431 1 343 . 1 1 21 21 C C2' C 13 75.29 0.11 . 1 . . . . . 39 C C2' . 16431 1 344 . 1 1 21 21 C C3' C 13 73.57 0.09 . 1 . . . . . 39 C C3' . 16431 1 345 . 1 1 21 21 C C4' C 13 82.69 0.11 . 1 . . . . . 39 C C4' . 16431 1 346 . 1 1 21 21 C C5 C 13 98.91 0.05 . 1 . . . . . 39 C C5 . 16431 1 347 . 1 1 21 21 C C5' C 13 67.46 0.08 . 1 . . . . . 39 C C5' . 16431 1 348 . 1 1 21 21 C C6 C 13 141.10 0.12 . 1 . . . . . 39 C C6 . 16431 1 349 . 1 1 21 21 C N1 N 15 151.59 0.01 . 1 . . . . . 39 C N1 . 16431 1 350 . 1 1 21 21 C N4 N 15 98.37 0.01 . 1 . . . . . 39 C N4 . 16431 1 351 . 1 1 22 22 U H1' H 1 5.51 0.01 . 1 . . . . . 40 U H1' . 16431 1 352 . 1 1 22 22 U H2' H 1 4.38 0.01 . 1 . . . . . 40 U H2' . 16431 1 353 . 1 1 22 22 U H3 H 1 14.01 0.01 . 1 . . . . . 40 U H3 . 16431 1 354 . 1 1 22 22 U H3' H 1 4.55 0.01 . 1 . . . . . 40 U H3' . 16431 1 355 . 1 1 22 22 U H4' H 1 4.43 0.01 . 1 . . . . . 40 U H4' . 16431 1 356 . 1 1 22 22 U H5 H 1 5.53 0.01 . 1 . . . . . 40 U H5 . 16431 1 357 . 1 1 22 22 U H5' H 1 4.14 0.01 . 2 . . . . . 40 U H5' . 16431 1 358 . 1 1 22 22 U H5'' H 1 4.14 0.01 . 2 . . . . . 40 U H5'' . 16431 1 359 . 1 1 22 22 U H6 H 1 8.03 0.01 . 1 . . . . . 40 U H6 . 16431 1 360 . 1 1 22 22 U C1' C 13 93.87 0.10 . 1 . . . . . 40 U C1' . 16431 1 361 . 1 1 22 22 U C2' C 13 74.96 0.05 . 1 . . . . . 40 U C2' . 16431 1 362 . 1 1 22 22 U C3' C 13 71.91 0.03 . 1 . . . . . 40 U C3' . 16431 1 363 . 1 1 22 22 U C4' C 13 82.20 0.01 . 1 . . . . . 40 U C4' . 16431 1 364 . 1 1 22 22 U C5 C 13 103.14 0.12 . 1 . . . . . 40 U C5 . 16431 1 365 . 1 1 22 22 U C6 C 13 142.07 0.12 . 1 . . . . . 40 U C6 . 16431 1 366 . 1 1 22 22 U N1 N 15 148.31 0.01 . 1 . . . . . 40 U N1 . 16431 1 367 . 1 1 22 22 U N3 N 15 163.46 0.01 . 1 . . . . . 40 U N3 . 16431 1 368 . 1 1 23 23 C H1' H 1 5.51 0.01 . 1 . . . . . 41 C H1' . 16431 1 369 . 1 1 23 23 C H2' H 1 4.23 0.01 . 1 . . . . . 41 C H2' . 16431 1 370 . 1 1 23 23 C H3' H 1 4.52 0.01 . 1 . . . . . 41 C H3' . 16431 1 371 . 1 1 23 23 C H4' H 1 4.42 0.01 . 1 . . . . . 41 C H4' . 16431 1 372 . 1 1 23 23 C H5 H 1 5.70 0.01 . 1 . . . . . 41 C H5 . 16431 1 373 . 1 1 23 23 C H5' H 1 4.11 0.01 . 2 . . . . . 41 C H5' . 16431 1 374 . 1 1 23 23 C H5'' H 1 4.58 0.01 . 2 . . . . . 41 C H5'' . 16431 1 375 . 1 1 23 23 C H6 H 1 7.96 0.01 . 1 . . . . . 41 C H6 . 16431 1 376 . 1 1 23 23 C H41 H 1 7.00 0.01 . 2 . . . . . 41 C H41 . 16431 1 377 . 1 1 23 23 C H42 H 1 8.33 0.01 . 2 . . . . . 41 C H42 . 16431 1 378 . 1 1 23 23 C C1' C 13 93.85 0.05 . 1 . . . . . 41 C C1' . 16431 1 379 . 1 1 23 23 C C2' C 13 75.44 0.07 . 1 . . . . . 41 C C2' . 16431 1 380 . 1 1 23 23 C C3' C 13 72.00 0.13 . 1 . . . . . 41 C C3' . 16431 1 381 . 1 1 23 23 C C4' C 13 81.77 0.04 . 1 . . . . . 41 C C4' . 16431 1 382 . 1 1 23 23 C C5 C 13 97.21 0.07 . 1 . . . . . 41 C C5 . 16431 1 383 . 1 1 23 23 C C5' C 13 64.23 0.09 . 1 . . . . . 41 C C5' . 16431 1 384 . 1 1 23 23 C C6 C 13 142.05 0.05 . 1 . . . . . 41 C C6 . 16431 1 385 . 1 1 23 23 C N1 N 15 153.08 0.01 . 1 . . . . . 41 C N1 . 16431 1 386 . 1 1 23 23 C N4 N 15 99.70 0.01 . 1 . . . . . 41 C N4 . 16431 1 387 . 1 1 24 24 U H1' H 1 5.48 0.01 . 1 . . . . . 42 U H1' . 16431 1 388 . 1 1 24 24 U H2' H 1 4.58 0.01 . 1 . . . . . 42 U H2' . 16431 1 389 . 1 1 24 24 U H3 H 1 13.35 0.01 . 1 . . . . . 42 U H3 . 16431 1 390 . 1 1 24 24 U H3' H 1 4.62 0.01 . 1 . . . . . 42 U H3' . 16431 1 391 . 1 1 24 24 U H4' H 1 4.46 0.01 . 1 . . . . . 42 U H4' . 16431 1 392 . 1 1 24 24 U H5 H 1 5.35 0.01 . 1 . . . . . 42 U H5 . 16431 1 393 . 1 1 24 24 U H5' H 1 4.13 0.01 . 2 . . . . . 42 U H5' . 16431 1 394 . 1 1 24 24 U H5'' H 1 4.61 0.01 . 2 . . . . . 42 U H5'' . 16431 1 395 . 1 1 24 24 U H6 H 1 7.91 0.01 . 1 . . . . . 42 U H6 . 16431 1 396 . 1 1 24 24 U C1' C 13 93.44 0.09 . 1 . . . . . 42 U C1' . 16431 1 397 . 1 1 24 24 U C2' C 13 75.14 0.03 . 1 . . . . . 42 U C2' . 16431 1 398 . 1 1 24 24 U C3' C 13 72.10 0.12 . 1 . . . . . 42 U C3' . 16431 1 399 . 1 1 24 24 U C5 C 13 103.40 0.03 . 1 . . . . . 42 U C5 . 16431 1 400 . 1 1 24 24 U C5' C 13 64.20 0.01 . 1 . . . . . 42 U C5' . 16431 1 401 . 1 1 24 24 U C6 C 13 141.59 0.05 . 1 . . . . . 42 U C6 . 16431 1 402 . 1 1 24 24 U N1 N 15 147.19 0.01 . 1 . . . . . 42 U N1 . 16431 1 403 . 1 1 24 24 U N3 N 15 163.05 0.01 . 1 . . . . . 42 U N3 . 16431 1 404 . 1 1 25 25 G H1 H 1 12.09 0.01 . 1 . . . . . 43 G H1 . 16431 1 405 . 1 1 25 25 G H1' H 1 5.82 0.01 . 1 . . . . . 43 G H1' . 16431 1 406 . 1 1 25 25 G H2' H 1 4.65 0.01 . 1 . . . . . 43 G H2' . 16431 1 407 . 1 1 25 25 G H3' H 1 4.67 0.01 . 1 . . . . . 43 G H3' . 16431 1 408 . 1 1 25 25 G H4' H 1 4.52 0.01 . 1 . . . . . 43 G H4' . 16431 1 409 . 1 1 25 25 G H5' H 1 4.17 0.01 . 2 . . . . . 43 G H5' . 16431 1 410 . 1 1 25 25 G H5'' H 1 4.58 0.01 . 2 . . . . . 43 G H5'' . 16431 1 411 . 1 1 25 25 G H8 H 1 7.74 0.01 . 1 . . . . . 43 G H8 . 16431 1 412 . 1 1 25 25 G C1' C 13 92.43 0.08 . 1 . . . . . 43 G C1' . 16431 1 413 . 1 1 25 25 G C2' C 13 75.43 0.05 . 1 . . . . . 43 G C2' . 16431 1 414 . 1 1 25 25 G C3' C 13 72.58 0.17 . 1 . . . . . 43 G C3' . 16431 1 415 . 1 1 25 25 G C4' C 13 81.79 0.20 . 1 . . . . . 43 G C4' . 16431 1 416 . 1 1 25 25 G C5' C 13 64.97 0.01 . 1 . . . . . 43 G C5' . 16431 1 417 . 1 1 25 25 G C8 C 13 136.23 0.01 . 1 . . . . . 43 G C8 . 16431 1 418 . 1 1 25 25 G N1 N 15 147.51 0.01 . 1 . . . . . 43 G N1 . 16431 1 419 . 1 1 25 25 G N9 N 15 171.29 0.01 . 1 . . . . . 43 G N9 . 16431 1 420 . 1 1 26 26 G H1 H 1 13.52 0.01 . 1 . . . . . 44 G H1 . 16431 1 421 . 1 1 26 26 G H1' H 1 5.69 0.01 . 1 . . . . . 44 G H1' . 16431 1 422 . 1 1 26 26 G H2' H 1 4.60 0.01 . 1 . . . . . 44 G H2' . 16431 1 423 . 1 1 26 26 G H3' H 1 4.40 0.01 . 1 . . . . . 44 G H3' . 16431 1 424 . 1 1 26 26 G H4' H 1 4.47 0.01 . 1 . . . . . 44 G H4' . 16431 1 425 . 1 1 26 26 G H5' H 1 4.10 0.01 . 2 . . . . . 44 G H5' . 16431 1 426 . 1 1 26 26 G H5'' H 1 4.57 0.01 . 2 . . . . . 44 G H5'' . 16431 1 427 . 1 1 26 26 G H8 H 1 7.24 0.01 . 1 . . . . . 44 G H8 . 16431 1 428 . 1 1 26 26 G C1' C 13 92.95 0.11 . 1 . . . . . 44 G C1' . 16431 1 429 . 1 1 26 26 G C2' C 13 75.28 0.12 . 1 . . . . . 44 G C2' . 16431 1 430 . 1 1 26 26 G C3' C 13 72.45 0.11 . 1 . . . . . 44 G C3' . 16431 1 431 . 1 1 26 26 G C5' C 13 64.77 0.03 . 1 . . . . . 44 G C5' . 16431 1 432 . 1 1 26 26 G C8 C 13 135.71 0.03 . 1 . . . . . 44 G C8 . 16431 1 433 . 1 1 26 26 G N1 N 15 149.74 0.01 . 1 . . . . . 44 G N1 . 16431 1 434 . 1 1 26 26 G N9 N 15 171.27 0.02 . 1 . . . . . 44 G N9 . 16431 1 435 . 1 1 27 27 U H1' H 1 5.51 0.01 . 1 . . . . . 45 U H1' . 16431 1 436 . 1 1 27 27 U H2' H 1 4.11 0.01 . 1 . . . . . 45 U H2' . 16431 1 437 . 1 1 27 27 U H3 H 1 12.19 0.01 . 1 . . . . . 45 U H3 . 16431 1 438 . 1 1 27 27 U H3' H 1 4.52 0.01 . 1 . . . . . 45 U H3' . 16431 1 439 . 1 1 27 27 U H4' H 1 4.41 0.01 . 1 . . . . . 45 U H4' . 16431 1 440 . 1 1 27 27 U H5 H 1 5.42 0.01 . 1 . . . . . 45 U H5 . 16431 1 441 . 1 1 27 27 U H6 H 1 7.77 0.01 . 1 . . . . . 45 U H6 . 16431 1 442 . 1 1 27 27 U C1' C 13 94.41 0.11 . 1 . . . . . 45 U C1' . 16431 1 443 . 1 1 27 27 U C2' C 13 75.75 0.05 . 1 . . . . . 45 U C2' . 16431 1 444 . 1 1 27 27 U C3' C 13 72.09 0.06 . 1 . . . . . 45 U C3' . 16431 1 445 . 1 1 27 27 U C4' C 13 82.65 0.12 . 1 . . . . . 45 U C4' . 16431 1 446 . 1 1 27 27 U C5 C 13 104.06 0.24 . 1 . . . . . 45 U C5 . 16431 1 447 . 1 1 27 27 U C6 C 13 140.85 0.07 . 1 . . . . . 45 U C6 . 16431 1 448 . 1 1 27 27 U N1 N 15 147.16 0.01 . 1 . . . . . 45 U N1 . 16431 1 449 . 1 1 27 27 U N3 N 15 160.36 0.01 . 1 . . . . . 45 U N3 . 16431 1 450 . 1 1 28 28 C H1' H 1 6.23 0.01 . 1 . . . . . 46 C H1' . 16431 1 451 . 1 1 28 28 C H2' H 1 4.72 0.01 . 1 . . . . . 46 C H2' . 16431 1 452 . 1 1 28 28 C H3' H 1 5.06 0.01 . 1 . . . . . 46 C H3' . 16431 1 453 . 1 1 28 28 C H4' H 1 4.42 0.01 . 1 . . . . . 46 C H4' . 16431 1 454 . 1 1 28 28 C H5 H 1 5.71 0.01 . 1 . . . . . 46 C H5 . 16431 1 455 . 1 1 28 28 C H5' H 1 4.61 0.01 . 2 . . . . . 46 C H5' . 16431 1 456 . 1 1 28 28 C H5'' H 1 4.14 0.01 . 2 . . . . . 46 C H5'' . 16431 1 457 . 1 1 28 28 C H6 H 1 7.60 0.01 . 1 . . . . . 46 C H6 . 16431 1 458 . 1 1 28 28 C C1' C 13 91.63 0.10 . 1 . . . . . 46 C C1' . 16431 1 459 . 1 1 28 28 C C2' C 13 84.99 0.14 . 1 . . . . . 46 C C2' . 16431 1 460 . 1 1 28 28 C C3' C 13 78.13 0.07 . 1 . . . . . 46 C C3' . 16431 1 461 . 1 1 28 28 C C4' C 13 85.41 0.12 . 1 . . . . . 46 C C4' . 16431 1 462 . 1 1 28 28 C C5 C 13 99.19 0.04 . 1 . . . . . 46 C C5 . 16431 1 463 . 1 1 28 28 C C5' C 13 65.87 0.09 . 1 . . . . . 46 C C5' . 16431 1 464 . 1 1 28 28 C C6 C 13 143.06 0.15 . 1 . . . . . 46 C C6 . 16431 1 465 . 1 1 28 28 C N1 N 15 152.06 0.01 . 1 . . . . . 46 C N1 . 16431 1 stop_ save_