data_25777 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25777 _Entry.Title ; Solution NMR structure of Tetrahymena telomerase RNA pseudoknot ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-08-27 _Entry.Accession_date 2015-08-27 _Entry.Last_release_date 2015-10-26 _Entry.Original_release_date 2015-10-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Darian Cash . D. . . 25777 2 Juli Feigon . . . . 25777 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' . 25777 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'RNA structure' . 25777 pseudoknot . 25777 telomerase . 25777 triplex . 25777 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25777 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 80 25777 '1H chemical shifts' 184 25777 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-08-04 2015-08-27 update BMRB 'update entry citation' 25777 1 . . 2015-10-26 2015-08-27 original author 'original release' 25777 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N6Q 'BMRB Entry Tracking System' 25777 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25777 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26472759 _Citation.Full_citation . _Citation.Title ; Structure of Tetrahymena telomerase reveals new subunits, functions, and interactions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Science _Citation.Journal_name_full . _Citation.Journal_volume 350 _Citation.Journal_issue 6260 _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 4070 _Citation.Page_last 4070 _Citation.Year 2015 _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 Jiansen Jiang . . . . 25777 1 2 Henry Chan . . . . 25777 1 3 Darian Cash . D. . . 25777 1 4 Edward Miracco . J. . . 25777 1 5 Rachel 'Ogorzalek Loo' . R. . . 25777 1 6 Dulio Cascio . . . . 25777 1 7 Reid "O'Brien Johnson" . . . . 25777 1 8 Heather Upton . E. . . 25777 1 9 Kathleen Collins . . . . 25777 1 10 Joseph Loo . A. . . 25777 1 11 Hong Zhou . . . . 25777 1 12 Juli Feigon . . . . 25777 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25777 _Assembly.ID 1 _Assembly.Name 'Tetrahymena telomerase RNA pseudoknot' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'RNA (31-MER)' 1 $RNA_(31-MER) A . yes native no no . . . 25777 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA_(31-MER) _Entity.Sf_category entity _Entity.Sf_framecode RNA_(31-MER) _Entity.Entry_ID 25777 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA_(31-MER) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XACCUUCACCAAUUAGGUUC AAAUAAGUGGU ; _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 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9888.990 _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 2 ADN . 25777 1 2 3 A . 25777 1 3 4 C . 25777 1 4 5 C . 25777 1 5 6 U . 25777 1 6 7 U . 25777 1 7 8 C . 25777 1 8 9 A . 25777 1 9 10 C . 25777 1 10 11 C . 25777 1 11 12 A . 25777 1 12 13 A . 25777 1 13 14 U . 25777 1 14 15 U . 25777 1 15 16 A . 25777 1 16 17 G . 25777 1 17 18 G . 25777 1 18 19 U . 25777 1 19 20 U . 25777 1 20 21 C . 25777 1 21 22 A . 25777 1 22 23 A . 25777 1 23 24 A . 25777 1 24 25 U . 25777 1 25 26 A . 25777 1 26 27 A . 25777 1 27 28 G . 25777 1 28 29 U . 25777 1 29 30 G . 25777 1 30 31 G . 25777 1 31 32 U . 25777 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 . ADN 1 1 25777 1 . A 2 2 25777 1 . C 3 3 25777 1 . C 4 4 25777 1 . U 5 5 25777 1 . U 6 6 25777 1 . C 7 7 25777 1 . A 8 8 25777 1 . C 9 9 25777 1 . C 10 10 25777 1 . A 11 11 25777 1 . A 12 12 25777 1 . U 13 13 25777 1 . U 14 14 25777 1 . A 15 15 25777 1 . G 16 16 25777 1 . G 17 17 25777 1 . U 18 18 25777 1 . U 19 19 25777 1 . C 20 20 25777 1 . A 21 21 25777 1 . A 22 22 25777 1 . A 23 23 25777 1 . U 24 24 25777 1 . A 25 25 25777 1 . A 26 26 25777 1 . G 27 27 25777 1 . U 28 28 25777 1 . G 29 29 25777 1 . G 30 30 25777 1 . U 31 31 25777 1 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 25777 _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 $RNA_(31-MER) . 5911 organism . 'Tetrahymena thermophila' ciliates . . Eukaryota . Tetrahymena thermophila . . . . . . . . . . . . . 25777 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 25777 _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 $RNA_(31-MER) . 'chemical synthesis' 'in vitro transcription' . . . . . . . . 'not applicable' . . 'not applicable' . . . 25777 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ADN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ADN _Chem_comp.Entry_ID 25777 _Chem_comp.ID ADN _Chem_comp.Provenance PDB _Chem_comp.Name ADENOSINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ADN _Chem_comp.PDB_code ADN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ADN _Chem_comp.Number_atoms_all 32 _Chem_comp.Number_atoms_nh 19 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 ; _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 yes _Chem_comp.Formula 'C10 H13 N5 O4' _Chem_comp.Formula_weight 267.241 _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 1BX4 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 25777 ADN Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 25777 ADN Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O SMILES CACTVS 3.341 25777 ADN OIRDTQYFTABQOQ-KQYNXXCUSA-N InChIKey InChI 1.03 25777 ADN c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 25777 ADN c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25777 ADN n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N SMILES ACDLabs 10.04 25777 ADN 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 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25777 ADN adenosine 'SYSTEMATIC NAME' ACDLabs 10.04 25777 ADN 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 O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 41.304 . 18.534 . 40.336 . -2.224 0.992 -4.318 1 . 25777 ADN C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 40.267 . 18.968 . 39.461 . -1.228 -0.026 -4.200 2 . 25777 ADN C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 40.492 . 18.124 . 38.214 . -0.217 0.372 -3.123 3 . 25777 ADN O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 40.463 . 16.696 . 38.532 . -0.871 0.501 -1.842 4 . 25777 ADN C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 39.323 . 18.273 . 37.235 . 0.826 -0.748 -2.921 5 . 25777 ADN O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 39.772 . 19.164 . 36.205 . 2.023 -0.455 -3.645 6 . 25777 ADN C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 39.068 . 16.862 . 36.663 . 1.097 -0.740 -1.398 7 . 25777 ADN O2' O2' O2' O2* . O . . N 0 . . . 1 no yes . . . . 38.967 . 16.826 . 35.235 . 2.470 -0.444 -1.136 8 . 25777 ADN C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 40.233 . 16.066 . 37.280 . 0.182 0.382 -0.862 9 . 25777 ADN N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 40.065 . 14.598 . 37.304 . -0.372 0.009 0.440 10 . 25777 ADN C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 39.114 . 13.871 . 38.035 . -1.525 -0.685 0.657 11 . 25777 ADN N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 39.167 . 12.571 . 37.855 . -1.717 -0.841 1.935 12 . 25777 ADN C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 40.222 . 12.408 . 36.942 . -0.699 -0.262 2.617 13 . 25777 ADN C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 40.806 . 11.250 . 36.309 . -0.383 -0.109 3.978 14 . 25777 ADN N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 40.384 . 10.000 . 36.521 . -1.206 -0.632 4.959 15 . 25777 ADN N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 41.834 . 11.467 . 35.456 . 0.728 0.543 4.300 16 . 25777 ADN C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 42.267 . 12.717 . 35.240 . 1.520 1.045 3.370 17 . 25777 ADN N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 41.808 . 13.867 . 35.762 . 1.261 0.932 2.084 18 . 25777 ADN C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 40.782 . 13.641 . 36.606 . 0.172 0.295 1.667 19 . 25777 ADN HO5' HO5' HO5' *HO5 . H . . N 0 . . . 0 no no . . . . 41.163 . 19.060 . 41.114 . -2.839 0.702 -5.006 20 . 25777 ADN H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 39.239 . 18.900 . 39.888 . -0.714 -0.145 -5.154 21 . 25777 ADN H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 40.242 . 20.067 . 39.279 . -1.702 -0.967 -3.923 22 . 25777 ADN H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 41.468 . 18.464 . 37.797 . 0.276 1.305 -3.393 23 . 25777 ADN H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 38.389 . 18.672 . 37.695 . 0.419 -1.710 -3.233 24 . 25777 ADN HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . 39.047 . 19.256 . 35.597 . 1.780 -0.413 -4.580 25 . 25777 ADN H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 38.075 . 16.428 . 36.926 . 0.823 -1.698 -0.956 26 . 25777 ADN HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no yes . . . . 38.810 . 15.957 . 34.883 . 2.992 -1.147 -1.546 27 . 25777 ADN H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 41.145 . 16.108 . 36.639 . 0.735 1.318 -0.784 28 . 25777 ADN H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 38.361 . 14.300 . 38.717 . -2.182 -1.052 -0.116 29 . 25777 ADN HN61 HN61 HN61 1HN6 . H . . N 0 . . . 0 no no . . . . 40.796 . 9.181 . 36.073 . -0.975 -0.523 5.895 30 . 25777 ADN HN62 HN62 HN62 2HN6 . H . . N 0 . . . 0 no no . . . . 39.384 . 9.981 . 36.320 . -2.017 -1.104 4.712 31 . 25777 ADN H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 43.113 . 12.811 . 34.539 . 2.413 1.569 3.676 32 . 25777 ADN 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 O5' C5' no N 1 . 25777 ADN 2 . SING O5' HO5' no N 2 . 25777 ADN 3 . SING C5' C4' no N 3 . 25777 ADN 4 . SING C5' H5'1 no N 4 . 25777 ADN 5 . SING C5' H5'2 no N 5 . 25777 ADN 6 . SING C4' O4' no N 6 . 25777 ADN 7 . SING C4' C3' no N 7 . 25777 ADN 8 . SING C4' H4' no N 8 . 25777 ADN 9 . SING O4' C1' no N 9 . 25777 ADN 10 . SING C3' O3' no N 10 . 25777 ADN 11 . SING C3' C2' no N 11 . 25777 ADN 12 . SING C3' H3' no N 12 . 25777 ADN 13 . SING O3' HO3' no N 13 . 25777 ADN 14 . SING C2' O2' no N 14 . 25777 ADN 15 . SING C2' C1' no N 15 . 25777 ADN 16 . SING C2' H2' no N 16 . 25777 ADN 17 . SING O2' HO2' no N 17 . 25777 ADN 18 . SING C1' N9 no N 18 . 25777 ADN 19 . SING C1' H1' no N 19 . 25777 ADN 20 . SING N9 C8 yes N 20 . 25777 ADN 21 . SING N9 C4 yes N 21 . 25777 ADN 22 . DOUB C8 N7 yes N 22 . 25777 ADN 23 . SING C8 H8 no N 23 . 25777 ADN 24 . SING N7 C5 yes N 24 . 25777 ADN 25 . SING C5 C6 yes N 25 . 25777 ADN 26 . DOUB C5 C4 yes N 26 . 25777 ADN 27 . SING C6 N6 no N 27 . 25777 ADN 28 . DOUB C6 N1 yes N 28 . 25777 ADN 29 . SING N6 HN61 no N 29 . 25777 ADN 30 . SING N6 HN62 no N 30 . 25777 ADN 31 . SING N1 C2 yes N 31 . 25777 ADN 32 . DOUB C2 N3 yes N 32 . 25777 ADN 33 . SING C2 H2 no N 33 . 25777 ADN 34 . SING N3 C4 yes N 34 . 25777 ADN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25777 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (31-MER)' 'natural abundance' . . 1 $RNA_(31-MER) . . 10 . . mM . . . . 25777 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25777 1 3 KCl 'natural abundance' . . . . . . 50 . . mM . . . . 25777 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25777 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25777 1 stop_ save_ save_sample_2_D2O _Sample.Sf_category sample _Sample.Sf_framecode sample_2_D2O _Sample.Entry_ID 25777 _Sample.ID 2 _Sample.Type solution _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 'RNA (31-MER)' 'natural abundance' . . 1 $RNA_(31-MER) . . 10 . . mM . . . . 25777 2 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25777 2 3 KCl 'natural abundance' . . . . . . 50 . . mM . . . . 25777 2 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25777 2 stop_ save_ save_sample_3_AU _Sample.Sf_category sample _Sample.Sf_framecode sample_3_AU _Sample.Entry_ID 25777 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (31-MER)' 'natural abundance' . . 1 $RNA_(31-MER) . . 10 . . mM . . . . 25777 3 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25777 3 3 KCl 'natural abundance' . . . . . . 50 . . mM . . . . 25777 3 4 ADENOSINE-5'-MONOPHOSPHATE '[U-13C; U-15N]' . . . . . . 100 . . % . . . . 25777 3 5 URIDINE-5'-MONOPHOSPHATE '[U-13C; U-15N]' . . . . . . 100 . . % . . . . 25777 3 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25777 3 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25777 3 stop_ save_ save_sample_4_GC _Sample.Sf_category sample _Sample.Sf_framecode sample_4_GC _Sample.Entry_ID 25777 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (31-MER)' 'natural abundance' . . 1 $RNA_(31-MER) . . 10 . . mM . . . . 25777 4 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25777 4 3 KCl 'natural abundance' . . . . . . 50 . . mM . . . . 25777 4 4 CYTIDINE-5'-MONOPHOSPHATE '[U-13C; U-15N]' . . . . . . 100 . . % . . . . 25777 4 5 GUANOSINE-5'-MONOPHOSPHATE '[U-13C; U-15N]' . . . . . . 100 . . % . . . . 25777 4 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25777 4 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25777 4 stop_ save_ save_sample_5_AUGC _Sample.Sf_category sample _Sample.Sf_framecode sample_5_AUGC _Sample.Entry_ID 25777 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (31-MER)' 'natural abundance' . . 1 $RNA_(31-MER) . . 10 . . mM . . . . 25777 5 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25777 5 3 KCl 'natural abundance' . . . . . . 50 . . mM . . . . 25777 5 4 CYTIDINE-5'-MONOPHOSPHATE '[U-13C; U-15N]' . . . . . . 100 . . % . . . . 25777 5 5 GUANOSINE-5'-MONOPHOSPHATE '[U-13C; U-15N]' . . . . . . 100 . . % . . . . 25777 5 6 ADENOSINE-5'-MONOPHOSPHATE '[U-13C; U-15N]' . . . . . . 100 . . % . . . . 25777 5 7 CYTIDINE-5'-MONOPHOSPHATE '[U-13C; U-15N]' . . . . . . 100 . . % . . . . 25777 5 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25777 5 9 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25777 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 25777 _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' 50 . mM 25777 1 pH 6.3 . pH 25777 1 pressure 1 . atm 25777 1 temperature 283 . K 25777 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25777 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25777 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25777 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25777 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25777 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25777 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 25777 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25777 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 25777 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25777 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 . . . 25777 1 2 spectrometer_2 Bruker DRX . 600 . . . 25777 1 3 spectrometer_3 Bruker Avance . 800 . . . 25777 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 25777 _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 imino NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25777 1 2 '2D D2O NOESY' no . . . . . . . . . . 2 $sample_2_D2O isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25777 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3_AU isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25777 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $sample_4_GC isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25777 1 5 '2D TOCSY' no . . . . . . . . . . 2 $sample_2_D2O isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25777 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3_AU isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25777 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $sample_4_GC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25777 1 8 jNN-COSY no . . . . . . . . . . 3 $sample_3_AU isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25777 1 9 jNN-COSY no . . . . . . . . . . 4 $sample_4_GC isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25777 1 10 '2D HCCH-COSY' no . . . . . . . . . . 3 $sample_3_AU isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25777 1 11 '2D HCCH-COSY' no . . . . . . . . . . 4 $sample_4_GC isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25777 1 12 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $sample_3_AU isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25777 1 13 '3D HCCH-TOCSY' no . . . . . . . . . . 4 $sample_4_GC isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25777 1 14 '2D filtered/edited NOESY' no . . . . . . . . . . 3 $sample_3_AU isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25777 1 15 '2D filtered/edited NOESY' no . . . . . . . . . . 4 $sample_4_GC isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25777 1 16 2D-HSQC-TROSY no . . . . . . . . . . 5 $sample_5_AUGC isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25777 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 25777 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25777 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25777 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 25777 _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 imino NOESY' . . . 25777 1 2 '2D D2O NOESY' . . . 25777 1 3 '2D 1H-13C HSQC' . . . 25777 1 4 '2D 1H-13C HSQC' . . . 25777 1 12 '3D HCCH-TOCSY' . . . 25777 1 13 '3D HCCH-TOCSY' . . . 25777 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 . . 25777 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 ADN C2 C 13 150.7 0.010 . 1 . . . A 2 ADN C2 . 25777 1 2 . 1 1 1 1 ADN C2' C 13 75.36 0.010 . 1 . . . A 2 ADN C2' . 25777 1 3 . 1 1 1 1 ADN C8 C 13 139.1 0.010 . 1 . . . A 2 ADN C8 . 25777 1 4 . 1 1 1 1 ADN H1' H 1 5.982 0.010 . 1 . . . A 2 ADN H1' . 25777 1 5 . 1 1 1 1 ADN H2 H 1 7.318 0.010 . 1 . . . A 2 ADN H2 . 25777 1 6 . 1 1 1 1 ADN H2' H 1 4.919 0.010 . 1 . . . A 2 ADN H2' . 25777 1 7 . 1 1 1 1 ADN H3' H 1 4.707 0.010 . 1 . . . A 2 ADN H3' . 25777 1 8 . 1 1 1 1 ADN H8 H 1 8.554 0.010 . 1 . . . A 2 ADN H8 . 25777 1 9 . 1 1 2 2 A H1' H 1 6.163 0.010 . 1 . . . A 3 A H1' . 25777 1 10 . 1 1 2 2 A H2 H 1 8.194 0.010 . 1 . . . A 3 A H2 . 25777 1 11 . 1 1 2 2 A H2' H 1 4.909 0.010 . 1 . . . A 3 A H2' . 25777 1 12 . 1 1 2 2 A H3' H 1 4.767 0.010 . 1 . . . A 3 A H3' . 25777 1 13 . 1 1 2 2 A H4' H 1 4.699 0.010 . 1 . . . A 3 A H4' . 25777 1 14 . 1 1 2 2 A H8 H 1 8.205 0.010 . 1 . . . A 3 A H8 . 25777 1 15 . 1 1 2 2 A C1' C 13 92.56 0.010 . 1 . . . A 3 A C1' . 25777 1 16 . 1 1 2 2 A C2 C 13 151.9 0.010 . 1 . . . A 3 A C2 . 25777 1 17 . 1 1 2 2 A C2' C 13 75.61 0.010 . 1 . . . A 3 A C2' . 25777 1 18 . 1 1 2 2 A C3' C 13 72.97 0.010 . 1 . . . A 3 A C3' . 25777 1 19 . 1 1 2 2 A C4' C 13 82.16 0.010 . 1 . . . A 3 A C4' . 25777 1 20 . 1 1 2 2 A C8 C 13 137.2 0.010 . 1 . . . A 3 A C8 . 25777 1 21 . 1 1 3 3 C H1' H 1 5.585 0.010 . 1 . . . A 4 C H1' . 25777 1 22 . 1 1 3 3 C H2' H 1 4.29 0.010 . 1 . . . A 4 C H2' . 25777 1 23 . 1 1 3 3 C H3' H 1 4.421 0.010 . 1 . . . A 4 C H3' . 25777 1 24 . 1 1 3 3 C H4' H 1 4.613 0.010 . 1 . . . A 4 C H4' . 25777 1 25 . 1 1 3 3 C H5 H 1 5.436 0.010 . 1 . . . A 4 C H5 . 25777 1 26 . 1 1 3 3 C H6 H 1 7.464 0.010 . 1 . . . A 4 C H6 . 25777 1 27 . 1 1 3 3 C H41 H 1 8.505 0.010 . 1 . . . A 4 C H41 . 25777 1 28 . 1 1 3 3 C H42 H 1 7.162 0.010 . 1 . . . A 4 C H42 . 25777 1 29 . 1 1 3 3 C C6 C 13 138.3 0.010 . 1 . . . A 4 C C6 . 25777 1 30 . 1 1 4 4 C H1' H 1 5.584 0.010 . 1 . . . A 5 C H1' . 25777 1 31 . 1 1 4 4 C H2' H 1 4.78 0.010 . 1 . . . A 5 C H2' . 25777 1 32 . 1 1 4 4 C H3' H 1 4.406 0.010 . 1 . . . A 5 C H3' . 25777 1 33 . 1 1 4 4 C H4' H 1 4.075 0.010 . 1 . . . A 5 C H4' . 25777 1 34 . 1 1 4 4 C H5 H 1 5.595 0.010 . 1 . . . A 5 C H5 . 25777 1 35 . 1 1 4 4 C H6 H 1 7.848 0.010 . 1 . . . A 5 C H6 . 25777 1 36 . 1 1 4 4 C H41 H 1 8.573 0.010 . 1 . . . A 5 C H41 . 25777 1 37 . 1 1 4 4 C H42 H 1 6.95 0.010 . 1 . . . A 5 C H42 . 25777 1 38 . 1 1 4 4 C C5 C 13 97.85 0.010 . 1 . . . A 5 C C5 . 25777 1 39 . 1 1 4 4 C C6 C 13 139.5 0.010 . 1 . . . A 5 C C6 . 25777 1 40 . 1 1 5 5 U H1' H 1 6.094 0.010 . 1 . . . A 6 U H1' . 25777 1 41 . 1 1 5 5 U H5 H 1 5.9 0.010 . 1 . . . A 6 U H5 . 25777 1 42 . 1 1 5 5 U H6 H 1 7.943 0.010 . 1 . . . A 6 U H6 . 25777 1 43 . 1 1 6 6 U H1' H 1 5.791 0.010 . 1 . . . A 7 U H1' . 25777 1 44 . 1 1 6 6 U H2' H 1 3.915 0.010 . 1 . . . A 7 U H2' . 25777 1 45 . 1 1 6 6 U H3 H 1 13.72 0.010 . 1 . . . A 7 U H3 . 25777 1 46 . 1 1 6 6 U H3' H 1 4.729 0.010 . 1 . . . A 7 U H3' . 25777 1 47 . 1 1 6 6 U H4' H 1 4.644 0.010 . 1 . . . A 7 U H4' . 25777 1 48 . 1 1 6 6 U H5 H 1 5.991 0.010 . 1 . . . A 7 U H5 . 25777 1 49 . 1 1 6 6 U H6 H 1 7.961 0.010 . 1 . . . A 7 U H6 . 25777 1 50 . 1 1 6 6 U C1' C 13 92.53 0.010 . 1 . . . A 7 U C1' . 25777 1 51 . 1 1 6 6 U C2' C 13 76.71 0.010 . 1 . . . A 7 U C2' . 25777 1 52 . 1 1 6 6 U C5 C 13 105.9 0.010 . 1 . . . A 7 U C5 . 25777 1 53 . 1 1 6 6 U C6 C 13 142 0.010 . 1 . . . A 7 U C6 . 25777 1 54 . 1 1 7 7 C H1' H 1 5.987 0.010 . 1 . . . A 8 C H1' . 25777 1 55 . 1 1 7 7 C H2' H 1 4.633 0.010 . 1 . . . A 8 C H2' . 25777 1 56 . 1 1 7 7 C H3' H 1 4.688 0.010 . 1 . . . A 8 C H3' . 25777 1 57 . 1 1 7 7 C H5 H 1 5.888 0.010 . 1 . . . A 8 C H5 . 25777 1 58 . 1 1 7 7 C H6 H 1 7.944 0.010 . 1 . . . A 8 C H6 . 25777 1 59 . 1 1 7 7 C H41 H 1 6.809 0.010 . 1 . . . A 8 C H41 . 25777 1 60 . 1 1 7 7 C H42 H 1 5.884 0.010 . 1 . . . A 8 C H42 . 25777 1 61 . 1 1 8 8 A H1' H 1 6.14 0.010 . 1 . . . A 9 A H1' . 25777 1 62 . 1 1 8 8 A H2 H 1 7.547 0.010 . 1 . . . A 9 A H2 . 25777 1 63 . 1 1 8 8 A H2' H 1 4.73 0.010 . 1 . . . A 9 A H2' . 25777 1 64 . 1 1 8 8 A H3' H 1 4.861 0.010 . 1 . . . A 9 A H3' . 25777 1 65 . 1 1 8 8 A H4' H 1 4.642 0.010 . 1 . . . A 9 A H4' . 25777 1 66 . 1 1 8 8 A H8 H 1 8.792 0.010 . 1 . . . A 9 A H8 . 25777 1 67 . 1 1 8 8 A C1' C 13 93.54 0.010 . 1 . . . A 9 A C1' . 25777 1 68 . 1 1 8 8 A C2 C 13 72.4 0.010 . 1 . . . A 9 A C2 . 25777 1 69 . 1 1 8 8 A C2' C 13 72.4 0.010 . 1 . . . A 9 A C2' . 25777 1 70 . 1 1 8 8 A C8 C 13 139.7 0.010 . 1 . . . A 9 A C8 . 25777 1 71 . 1 1 9 9 C H1' H 1 5.509 0.010 . 1 . . . A 10 C H1' . 25777 1 72 . 1 1 9 9 C H2' H 1 4.215 0.010 . 1 . . . A 10 C H2' . 25777 1 73 . 1 1 9 9 C H3' H 1 4.624 0.010 . 1 . . . A 10 C H3' . 25777 1 74 . 1 1 9 9 C H5 H 1 5.069 0.010 . 1 . . . A 10 C H5 . 25777 1 75 . 1 1 9 9 C H6 H 1 8.063 0.010 . 1 . . . A 10 C H6 . 25777 1 76 . 1 1 9 9 C H41 H 1 6.883 0.010 . 1 . . . A 10 C H41 . 25777 1 77 . 1 1 9 9 C H42 H 1 5.069 0.010 . 1 . . . A 10 C H42 . 25777 1 78 . 1 1 9 9 C C5 C 13 97.76 0.010 . 1 . . . A 10 C C5 . 25777 1 79 . 1 1 9 9 C C6 C 13 139.5 0.010 . 1 . . . A 10 C C6 . 25777 1 80 . 1 1 10 10 C H1' H 1 5.524 0.010 . 1 . . . A 11 C H1' . 25777 1 81 . 1 1 10 10 C H2' H 1 4.65 0.010 . 1 . . . A 11 C H2' . 25777 1 82 . 1 1 10 10 C H3' H 1 4.708 0.010 . 1 . . . A 11 C H3' . 25777 1 83 . 1 1 10 10 C H4' H 1 4.495 0.010 . 1 . . . A 11 C H4' . 25777 1 84 . 1 1 10 10 C H5 H 1 5.406 0.010 . 1 . . . A 11 C H5 . 25777 1 85 . 1 1 10 10 C H6 H 1 7.974 0.010 . 1 . . . A 11 C H6 . 25777 1 86 . 1 1 10 10 C H41 H 1 6.806 0.010 . 1 . . . A 11 C H41 . 25777 1 87 . 1 1 10 10 C H42 H 1 5.409 0.010 . 1 . . . A 11 C H42 . 25777 1 88 . 1 1 10 10 C C5 C 13 97.75 0.010 . 1 . . . A 11 C C5 . 25777 1 89 . 1 1 10 10 C C6 C 13 138.9 0.010 . 1 . . . A 11 C C6 . 25777 1 90 . 1 1 11 11 A H1' H 1 5.893 0.010 . 1 . . . A 12 A H1' . 25777 1 91 . 1 1 11 11 A H2 H 1 6.646 0.010 . 1 . . . A 12 A H2 . 25777 1 92 . 1 1 11 11 A H2' H 1 4.532 0.010 . 1 . . . A 12 A H2' . 25777 1 93 . 1 1 11 11 A H3' H 1 4.848 0.010 . 1 . . . A 12 A H3' . 25777 1 94 . 1 1 11 11 A H4' H 1 4.634 0.010 . 1 . . . A 12 A H4' . 25777 1 95 . 1 1 11 11 A H8 H 1 8.075 0.010 . 1 . . . A 12 A H8 . 25777 1 96 . 1 1 11 11 A H61 H 1 7.71 0.010 . 1 . . . A 12 A H61 . 25777 1 97 . 1 1 11 11 A H62 H 1 6.475 0.010 . 1 . . . A 12 A H62 . 25777 1 98 . 1 1 11 11 A C1' C 13 92.84 0.010 . 1 . . . A 12 A C1' . 25777 1 99 . 1 1 11 11 A C2 C 13 149.5 0.010 . 1 . . . A 12 A C2 . 25777 1 100 . 1 1 11 11 A C2' C 13 76.32 0.010 . 1 . . . A 12 A C2' . 25777 1 101 . 1 1 11 11 A C8 C 13 137.6 0.010 . 1 . . . A 12 A C8 . 25777 1 102 . 1 1 12 12 A H1' H 1 6.166 0.010 . 1 . . . A 13 A H1' . 25777 1 103 . 1 1 12 12 A H2 H 1 8.299 0.010 . 1 . . . A 13 A H2 . 25777 1 104 . 1 1 12 12 A H2' H 1 4.714 0.010 . 1 . . . A 13 A H2' . 25777 1 105 . 1 1 12 12 A H8 H 1 8.379 0.010 . 1 . . . A 13 A H8 . 25777 1 106 . 1 1 12 12 A H61 H 1 10.85 0.010 . 1 . . . A 13 A H61 . 25777 1 107 . 1 1 12 12 A H62 H 1 9.53 0.010 . 1 . . . A 13 A H62 . 25777 1 108 . 1 1 12 12 A C8 C 13 138.7 0.010 . 1 . . . A 13 A C8 . 25777 1 109 . 1 1 13 13 U H1' H 1 5.555 0.010 . 1 . . . A 14 U H1' . 25777 1 110 . 1 1 13 13 U H2' H 1 4.54 0.010 . 1 . . . A 14 U H2' . 25777 1 111 . 1 1 13 13 U H3 H 1 14.39 0.010 . 1 . . . A 14 U H3 . 25777 1 112 . 1 1 13 13 U H3' H 1 4.498 0.010 . 1 . . . A 14 U H3' . 25777 1 113 . 1 1 13 13 U H5 H 1 5.355 0.010 . 1 . . . A 14 U H5 . 25777 1 114 . 1 1 13 13 U H6 H 1 7.628 0.010 . 1 . . . A 14 U H6 . 25777 1 115 . 1 1 13 13 U C1' C 13 93.54 0.010 . 1 . . . A 14 U C1' . 25777 1 116 . 1 1 13 13 U C2' C 13 75.62 0.010 . 1 . . . A 14 U C2' . 25777 1 117 . 1 1 13 13 U C5 C 13 104.2 0.010 . 1 . . . A 14 U C5 . 25777 1 118 . 1 1 13 13 U C6 C 13 138.2 0.010 . 1 . . . A 14 U C6 . 25777 1 119 . 1 1 14 14 U H1' H 1 5.368 0.010 . 1 . . . A 15 U H1' . 25777 1 120 . 1 1 14 14 U H2' H 1 4.715 0.010 . 1 . . . A 15 U H2' . 25777 1 121 . 1 1 14 14 U H3 H 1 12.95 0.010 . 1 . . . A 15 U H3 . 25777 1 122 . 1 1 14 14 U H3' H 1 4.383 0.010 . 1 . . . A 15 U H3' . 25777 1 123 . 1 1 14 14 U H5 H 1 5.499 0.010 . 1 . . . A 15 U H5 . 25777 1 124 . 1 1 14 14 U H6 H 1 7.656 0.010 . 1 . . . A 15 U H6 . 25777 1 125 . 1 1 14 14 U C1' C 13 94.74 0.010 . 1 . . . A 15 U C1' . 25777 1 126 . 1 1 14 14 U C2' C 13 75.79 0.010 . 1 . . . A 15 U C2' . 25777 1 127 . 1 1 14 14 U C5 C 13 104.7 0.010 . 1 . . . A 15 U C5 . 25777 1 128 . 1 1 14 14 U C6 C 13 138.8 0.010 . 1 . . . A 15 U C6 . 25777 1 129 . 1 1 15 15 A H1' H 1 5.682 0.010 . 1 . . . A 16 A H1' . 25777 1 130 . 1 1 15 15 A H2 H 1 6.247 0.010 . 1 . . . A 16 A H2 . 25777 1 131 . 1 1 15 15 A H2' H 1 4.609 0.010 . 1 . . . A 16 A H2' . 25777 1 132 . 1 1 15 15 A H3' H 1 4.68 0.010 . 1 . . . A 16 A H3' . 25777 1 133 . 1 1 15 15 A H8 H 1 8.012 0.010 . 1 . . . A 16 A H8 . 25777 1 134 . 1 1 15 15 A C1' C 13 93.01 0.010 . 1 . . . A 16 A C1' . 25777 1 135 . 1 1 15 15 A C2 C 13 149.3 0.010 . 1 . . . A 16 A C2 . 25777 1 136 . 1 1 15 15 A C2' C 13 75.11 0.010 . 1 . . . A 16 A C2' . 25777 1 137 . 1 1 15 15 A C8 C 13 136.6 0.010 . 1 . . . A 16 A C8 . 25777 1 138 . 1 1 16 16 G H1 H 1 12.71 0.010 . 1 . . . A 17 G H1 . 25777 1 139 . 1 1 16 16 G H1' H 1 5.545 0.010 . 1 . . . A 17 G H1' . 25777 1 140 . 1 1 16 16 G H2' H 1 4.716 0.010 . 1 . . . A 17 G H2' . 25777 1 141 . 1 1 16 16 G H3' H 1 4.558 0.010 . 1 . . . A 17 G H3' . 25777 1 142 . 1 1 16 16 G H4' H 1 4.495 0.010 . 1 . . . A 17 G H4' . 25777 1 143 . 1 1 16 16 G H8 H 1 7.173 0.010 . 1 . . . A 17 G H8 . 25777 1 144 . 1 1 16 16 G H21 H 1 8.3111 0.010 . 1 . . . A 17 G H21 . 25777 1 145 . 1 1 16 16 G H22 H 1 6.749 0.010 . 1 . . . A 17 G H22 . 25777 1 146 . 1 1 16 16 G C8 C 13 133.4 0.010 . 1 . . . A 17 G C8 . 25777 1 147 . 1 1 17 17 G H1 H 1 13.65 0.010 . 1 . . . A 18 G H1 . 25777 1 148 . 1 1 17 17 G H1' H 1 5.912 0.010 . 1 . . . A 18 G H1' . 25777 1 149 . 1 1 17 17 G H2' H 1 4.753 0.010 . 1 . . . A 18 G H2' . 25777 1 150 . 1 1 17 17 G H8 H 1 7.273 0.010 . 1 . . . A 18 G H8 . 25777 1 151 . 1 1 17 17 G H21 H 1 9.207 0.010 . 1 . . . A 18 G H21 . 25777 1 152 . 1 1 17 17 G H22 H 1 6.523 0.010 . 1 . . . A 18 G H22 . 25777 1 153 . 1 1 17 17 G C8 C 13 134.2 0.010 . 1 . . . A 18 G C8 . 25777 1 154 . 1 1 18 18 U H1' H 1 6.243 0.010 . 1 . . . A 19 U H1' . 25777 1 155 . 1 1 18 18 U H2' H 1 4.508 0.010 . 1 . . . A 19 U H2' . 25777 1 156 . 1 1 18 18 U H3 H 1 14.94 0.010 . 1 . . . A 19 U H3 . 25777 1 157 . 1 1 18 18 U H3' H 1 4.76 0.010 . 1 . . . A 19 U H3' . 25777 1 158 . 1 1 18 18 U H4' H 1 3.939 0.010 . 1 . . . A 19 U H4' . 25777 1 159 . 1 1 18 18 U H5 H 1 5.152 0.010 . 1 . . . A 19 U H5 . 25777 1 160 . 1 1 18 18 U H5' H 1 4.825 0.010 . 1 . . . A 19 U H5' . 25777 1 161 . 1 1 18 18 U H5'' H 1 4.035 0.010 . 1 . . . A 19 U H5'' . 25777 1 162 . 1 1 18 18 U H6 H 1 8.21 0.010 . 1 . . . A 19 U H6 . 25777 1 163 . 1 1 18 18 U C1' C 13 89.43 0.010 . 1 . . . A 19 U C1' . 25777 1 164 . 1 1 18 18 U C2' C 13 76.13 0.010 . 1 . . . A 19 U C2' . 25777 1 165 . 1 1 18 18 U C3' C 13 80.48 0.010 . 1 . . . A 19 U C3' . 25777 1 166 . 1 1 18 18 U C4' C 13 86.19 0.010 . 1 . . . A 19 U C4' . 25777 1 167 . 1 1 18 18 U C5' C 13 67.37 0.010 . 1 . . . A 19 U C5' . 25777 1 168 . 1 1 18 18 U C6 C 13 140.7 0.010 . 1 . . . A 19 U C6 . 25777 1 169 . 1 1 19 19 U H1' H 1 6.589 0.010 . 1 . . . A 20 U H1' . 25777 1 170 . 1 1 19 19 U H2' H 1 4.807 0.010 . 1 . . . A 20 U H2' . 25777 1 171 . 1 1 19 19 U H3' H 1 4.72 0.010 . 1 . . . A 20 U H3' . 25777 1 172 . 1 1 19 19 U H4' H 1 4.648 0.010 . 1 . . . A 20 U H4' . 25777 1 173 . 1 1 19 19 U H5 H 1 5.896 0.010 . 1 . . . A 20 U H5 . 25777 1 174 . 1 1 19 19 U H6 H 1 8.264 0.010 . 1 . . . A 20 U H6 . 25777 1 175 . 1 1 19 19 U C1' C 13 94.89 0.010 . 1 . . . A 20 U C1' . 25777 1 176 . 1 1 19 19 U C2' C 13 74.47 0.010 . 1 . . . A 20 U C2' . 25777 1 177 . 1 1 19 19 U C3' C 13 72.42 0.010 . 1 . . . A 20 U C3' . 25777 1 178 . 1 1 19 19 U C4' C 13 82.73 0.010 . 1 . . . A 20 U C4' . 25777 1 179 . 1 1 19 19 U C5 C 13 104.8 0.010 . 1 . . . A 20 U C5 . 25777 1 180 . 1 1 19 19 U C6 C 13 142.4 0.010 . 1 . . . A 20 U C6 . 25777 1 181 . 1 1 20 20 C H1' H 1 5.929 0.010 . 1 . . . A 21 C H1' . 25777 1 182 . 1 1 20 20 C H5 H 1 6.415 0.010 . 1 . . . A 21 C H5 . 25777 1 183 . 1 1 20 20 C H6 H 1 7.671 0.010 . 1 . . . A 21 C H6 . 25777 1 184 . 1 1 20 20 C C5 C 13 100.5 0.010 . 1 . . . A 21 C C5 . 25777 1 185 . 1 1 20 20 C C6 C 13 141.3 0.010 . 1 . . . A 21 C C6 . 25777 1 186 . 1 1 21 21 A H1' H 1 5.939 0.010 . 1 . . . A 22 A H1' . 25777 1 187 . 1 1 21 21 A H2 H 1 8.01 0.010 . 1 . . . A 22 A H2 . 25777 1 188 . 1 1 21 21 A H5'' H 1 153.9 0.010 . 1 . . . A 22 A H5'' . 25777 1 189 . 1 1 21 21 A H8 H 1 7.772 0.010 . 1 . . . A 22 A H8 . 25777 1 190 . 1 1 22 22 A H1' H 1 5.762 0.010 . 1 . . . A 23 A H1' . 25777 1 191 . 1 1 22 22 A H2 H 1 8.355 0.010 . 1 . . . A 23 A H2 . 25777 1 192 . 1 1 22 22 A H8 H 1 8.34 0.010 . 1 . . . A 23 A H8 . 25777 1 193 . 1 1 22 22 A C2 C 13 153 0.010 . 1 . . . A 23 A C2 . 25777 1 194 . 1 1 22 22 A C8 C 13 139 0.010 . 1 . . . A 23 A C8 . 25777 1 195 . 1 1 23 23 A H2 H 1 8.208 0.010 . 1 . . . A 24 A H2 . 25777 1 196 . 1 1 23 23 A H8 H 1 8.352 0.010 . 1 . . . A 24 A H8 . 25777 1 197 . 1 1 23 23 A C2 C 13 153 0.010 . 1 . . . A 24 A C2 . 25777 1 198 . 1 1 23 23 A C8 C 13 140 0.010 . 1 . . . A 24 A C8 . 25777 1 199 . 1 1 24 24 U H1' H 1 5.35 0.010 . 1 . . . A 25 U H1' . 25777 1 200 . 1 1 24 24 U H2' H 1 4.101 0.010 . 1 . . . A 25 U H2' . 25777 1 201 . 1 1 24 24 U H3 H 1 13.29 0.010 . 1 . . . A 25 U H3 . 25777 1 202 . 1 1 24 24 U H3' H 1 4.883 0.010 . 1 . . . A 25 U H3' . 25777 1 203 . 1 1 24 24 U H5 H 1 5.325 0.010 . 1 . . . A 25 U H5 . 25777 1 204 . 1 1 24 24 U H6 H 1 7.931 0.010 . 1 . . . A 25 U H6 . 25777 1 205 . 1 1 24 24 U C1' C 13 93.56 0.010 . 1 . . . A 25 U C1' . 25777 1 206 . 1 1 24 24 U C2' C 13 76.35 0.010 . 1 . . . A 25 U C2' . 25777 1 207 . 1 1 24 24 U C5 C 13 102.9 0.010 . 1 . . . A 25 U C5 . 25777 1 208 . 1 1 25 25 A H1' H 1 5.987 0.010 . 1 . . . A 26 A H1' . 25777 1 209 . 1 1 25 25 A H2 H 1 6.444 0.010 . 1 . . . A 26 A H2 . 25777 1 210 . 1 1 25 25 A H2' H 1 4.817 0.010 . 1 . . . A 26 A H2' . 25777 1 211 . 1 1 25 25 A H8 H 1 7.683 0.010 . 1 . . . A 26 A H8 . 25777 1 212 . 1 1 25 25 A H61 H 1 7.226 0.010 . 1 . . . A 26 A H61 . 25777 1 213 . 1 1 25 25 A H62 H 1 6.625 0.010 . 1 . . . A 26 A H62 . 25777 1 214 . 1 1 25 25 A C1' C 13 95.63 0.010 . 1 . . . A 26 A C1' . 25777 1 215 . 1 1 25 25 A C2 C 13 149.3 0.010 . 1 . . . A 26 A C2 . 25777 1 216 . 1 1 25 25 A C8 C 13 137.5 0.010 . 1 . . . A 26 A C8 . 25777 1 217 . 1 1 26 26 A H1' H 1 6.129 0.010 . 1 . . . A 27 A H1' . 25777 1 218 . 1 1 26 26 A H2 H 1 7.574 0.010 . 1 . . . A 27 A H2 . 25777 1 219 . 1 1 26 26 A H2' H 1 5.187 0.010 . 1 . . . A 27 A H2' . 25777 1 220 . 1 1 26 26 A H3' H 1 4.744 0.010 . 1 . . . A 27 A H3' . 25777 1 221 . 1 1 26 26 A H4' H 1 4.525 0.010 . 1 . . . A 27 A H4' . 25777 1 222 . 1 1 26 26 A H8 H 1 7.849 0.010 . 1 . . . A 27 A H8 . 25777 1 223 . 1 1 26 26 A H61 H 1 7.646 0.010 . 1 . . . A 27 A H61 . 25777 1 224 . 1 1 26 26 A H62 H 1 7.286 0.010 . 1 . . . A 27 A H62 . 25777 1 225 . 1 1 26 26 A C1' C 13 93.92 0.010 . 1 . . . A 27 A C1' . 25777 1 226 . 1 1 26 26 A C2 C 13 151.3 0.010 . 1 . . . A 27 A C2 . 25777 1 227 . 1 1 26 26 A C2' C 13 77.51 0.010 . 1 . . . A 27 A C2' . 25777 1 228 . 1 1 26 26 A C8 C 13 138.4 0.010 . 1 . . . A 27 A C8 . 25777 1 229 . 1 1 27 27 G H1 H 1 13.55 0.010 . 1 . . . A 28 G H1 . 25777 1 230 . 1 1 27 27 G H1' H 1 6.308 0.010 . 1 . . . A 28 G H1' . 25777 1 231 . 1 1 27 27 G H2' H 1 4.835 0.010 . 1 . . . A 28 G H2' . 25777 1 232 . 1 1 27 27 G H3' H 1 4.482 0.010 . 1 . . . A 28 G H3' . 25777 1 233 . 1 1 27 27 G H4' H 1 4.787 0.010 . 1 . . . A 28 G H4' . 25777 1 234 . 1 1 27 27 G H5' H 1 5.272 0.010 . 1 . . . A 28 G H5' . 25777 1 235 . 1 1 27 27 G H8 H 1 8.025 0.010 . 1 . . . A 28 G H8 . 25777 1 236 . 1 1 27 27 G C8 C 13 137.4 0.010 . 1 . . . A 28 G C8 . 25777 1 237 . 1 1 28 28 U H1' H 1 5.859 0.010 . 1 . . . A 29 U H1' . 25777 1 238 . 1 1 28 28 U H2' H 1 4.588 0.010 . 1 . . . A 29 U H2' . 25777 1 239 . 1 1 28 28 U H3 H 1 13.23 0.010 . 1 . . . A 29 U H3 . 25777 1 240 . 1 1 28 28 U H3' H 1 4.771 0.010 . 1 . . . A 29 U H3' . 25777 1 241 . 1 1 28 28 U H5 H 1 5.211 0.010 . 1 . . . A 29 U H5 . 25777 1 242 . 1 1 28 28 U H6 H 1 8.137 0.010 . 1 . . . A 29 U H6 . 25777 1 243 . 1 1 28 28 U C1' C 13 93.12 0.010 . 1 . . . A 29 U C1' . 25777 1 244 . 1 1 28 28 U C2' C 13 72.38 0.010 . 1 . . . A 29 U C2' . 25777 1 245 . 1 1 28 28 U C5 C 13 103.5 0.010 . 1 . . . A 29 U C5 . 25777 1 246 . 1 1 28 28 U C6 C 13 139.3 0.010 . 1 . . . A 29 U C6 . 25777 1 247 . 1 1 29 29 G H1 H 1 12.2 0.010 . 1 . . . A 30 G H1 . 25777 1 248 . 1 1 29 29 G H1' H 1 5.881 0.010 . 1 . . . A 30 G H1' . 25777 1 249 . 1 1 29 29 G H2' H 1 4.769 0.010 . 1 . . . A 30 G H2' . 25777 1 250 . 1 1 29 29 G H4' H 1 4.588 0.010 . 1 . . . A 30 G H4' . 25777 1 251 . 1 1 29 29 G H8 H 1 7.857 0.010 . 1 . . . A 30 G H8 . 25777 1 252 . 1 1 29 29 G C8 C 13 134.4 0.010 . 1 . . . A 30 G C8 . 25777 1 253 . 1 1 30 30 G H1 H 1 13.4 0.010 . 1 . . . A 31 G H1 . 25777 1 254 . 1 1 30 30 G H1' H 1 5.665 0.010 . 1 . . . A 31 G H1' . 25777 1 255 . 1 1 30 30 G H2' H 1 4.479 0.010 . 1 . . . A 31 G H2' . 25777 1 256 . 1 1 30 30 G H3' H 1 4.522 0.010 . 1 . . . A 31 G H3' . 25777 1 257 . 1 1 30 30 G H8 H 1 7.219 0.010 . 1 . . . A 31 G H8 . 25777 1 258 . 1 1 30 30 G C8 C 13 133.5 0.010 . 1 . . . A 31 G C8 . 25777 1 259 . 1 1 31 31 U H1' H 1 5.541 0.010 . 1 . . . A 32 U H1' . 25777 1 260 . 1 1 31 31 U H2' H 1 4.661 0.010 . 1 . . . A 32 U H2' . 25777 1 261 . 1 1 31 31 U H5 H 1 5.209 0.010 . 1 . . . A 32 U H5 . 25777 1 262 . 1 1 31 31 U H6 H 1 7.734 0.010 . 1 . . . A 32 U H6 . 25777 1 263 . 1 1 31 31 U C5 C 13 103.7 0.010 . 1 . . . A 32 U C5 . 25777 1 264 . 1 1 31 31 U C6 C 13 138.7 0.010 . 1 . . . A 32 U C6 . 25777 1 stop_ save_