data_5775 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5775 _Entry.Title ; 5'(dCCUCCUU)3':3'(rAGGAGGAAA)5' ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-03-16 _Entry.Accession_date 2003-03-16 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 B. Znosko . M. . 5775 2 T. Barnes . W. III 5775 3 T. Krugh . R. . 5775 4 D. Turner . H. . 5775 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5775 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 147 5775 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-07-15 2003-04-16 update BMRB 'update DNA residue label to two-letter code' 5775 1 . . 2003-06-09 2003-04-16 original author 'original release' 5775 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5776 'modified sPrODN1:RNA duplex' 5775 BMRB 5777 'modified PODN:RNA duplex' 5775 PDB 1NTQ 'BMRB Entry Tracking System' 5775 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5775 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR Studies of DNA Single Strands and DNA:RNA Hybrids With and Without 1-Propynylation at C5 of Oligopyrimidines ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 125 _Citation.Journal_issue . _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 6090 _Citation.Page_last 6097 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 B. Znosko . M. . 5775 1 2 T. Barnes . W. III 5775 1 3 T. Krugh . R. . 5775 1 4 D. Turner . H. . 5775 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID DNA 5775 1 hybrid 5775 1 propynyl 5775 1 RNA 5775 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Hybrid _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Hybrid _Assembly.Entry_ID 5775 _Assembly.ID 1 _Assembly.Name 5'-R(*AP*AP*AP*GP*GP*AP*GP*GP*A)-3'/5'-D(*CP*CP*UP*CP*CP*UP*U)-3' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID duplex 5775 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'RNA chain' 1 $RNA . . . native . . . . . 5775 1 2 'DNA chain' 2 $DNA . . . native . . . . . 5775 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1NTQ . . . . . . 5775 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 5'-R(*AP*AP*AP*GP*GP*AP*GP*GP*A)-3'/5'-D(*CP*CP*UP*CP*CP*UP*U)-3' system 5775 1 'DNA:RNA hybrid' abbreviation 5775 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA _Entity.Sf_category entity _Entity.Sf_framecode RNA _Entity.Entry_ID 5775 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'RNA chain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code UAAAGGAGGAG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'RNA chain' abbreviation 5775 1 'RNA chain' common 5775 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . U . 5775 1 2 . A . 5775 1 3 . A . 5775 1 4 . A . 5775 1 5 . G . 5775 1 6 . G . 5775 1 7 . A . 5775 1 8 . G . 5775 1 9 . G . 5775 1 10 . A . 5775 1 11 . G . 5775 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 . U 1 1 5775 1 . A 2 2 5775 1 . A 3 3 5775 1 . A 4 4 5775 1 . G 5 5 5775 1 . G 6 6 5775 1 . A 7 7 5775 1 . G 8 8 5775 1 . G 9 9 5775 1 . A 10 10 5775 1 . G 11 11 5775 1 stop_ save_ save_DNA _Entity.Sf_category entity _Entity.Sf_framecode DNA _Entity.Entry_ID 5775 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'DNA chain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CCUCCUU _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID DU _Entity.Nonpolymer_comp_label $chem_comp_DU _Entity.Number_of_monomers 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'DNA chain' abbreviation 5775 2 'DNA chain' common 5775 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DC . 5775 2 2 . DC . 5775 2 3 . DU . 5775 2 4 . DC . 5775 2 5 . DC . 5775 2 6 . DU . 5775 2 7 . DU . 5775 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 . DC 1 1 5775 2 . DC 2 2 5775 2 . DU 3 3 5775 2 . DC 4 4 5775 2 . DC 5 5 5775 2 . DU 6 6 5775 2 . DU 7 7 5775 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 5775 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $RNA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'not applicable' . . 5775 1 2 2 $DNA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'not applicable' . . 5775 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 5775 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $RNA . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5775 1 2 2 $DNA . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5775 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DU _Chem_comp.Entry_ID 5775 _Chem_comp.ID DU _Chem_comp.Provenance . _Chem_comp.Name 2'-DEOXYURIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2001-06-01 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code U _Chem_comp.Three_letter_code DU _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H13 N2 O8 P' _Chem_comp.Formula_weight 308.182 _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 PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 27 12:20:41 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 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 5775 DU C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5775 DU InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 InChI InChI 1.03 5775 DU JSRLJPSBLDHEIO-SHYZEUOFSA-N InChIKey InChI 1.03 5775 DU O=C1NC(=O)N(C=C1)C2OC(C(O)C2)COP(=O)(O)O SMILES ACDLabs 10.04 5775 DU O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O SMILES_CANONICAL CACTVS 3.341 5775 DU O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O SMILES CACTVS 3.341 5775 DU 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 '2'-deoxy-5'-uridylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 5775 DU '[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5775 DU 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 OP3 . OP3 . . O . . N 0 . . . . no yes . . . . . . . . . . -3.912 -2.311 1.636 1 . 5775 DU P . P . . P . . N 0 . . . . no no . . . . 12.190 . -12.289 . 0.399 . -3.968 -1.665 3.118 2 . 5775 DU OP1 . OP1 . . O . . N 0 . . . . no no . . . . 12.477 . -13.576 . -0.294 . -4.406 -2.599 4.208 3 . 5775 DU OP2 . OP2 . . O . . N 0 . . . . no no . . . . 13.315 . -11.490 . 0.952 . -4.901 -0.360 2.920 4 . 5775 DU O5' . O5' . . O . . N 0 . . . . no no . . . . 11.149 . -12.592 . 1.572 . -2.493 -1.028 3.315 5 . 5775 DU C5' . C5' . . C . . N 0 . . . . no no . . . . 10.832 . -11.580 . 2.548 . -2.005 -0.136 2.327 6 . 5775 DU C4' . C4' . . C . . R 0 . . . . no no . . . . 10.441 . -12.214 . 3.863 . -0.611 0.328 2.728 7 . 5775 DU O4' . O4' . . O . . N 0 . . . . no no . . . . 9.125 . -12.814 . 3.763 . 0.247 -0.829 2.764 8 . 5775 DU C3' . C3' . . C . . S 0 . . . . no no . . . . 11.363 . -13.310 . 4.399 . 0.008 1.286 1.720 9 . 5775 DU O3' . O3' . . O . . N 0 . . . . no no . . . . 11.383 . -13.192 . 5.818 . 0.965 2.121 2.368 10 . 5775 DU C2' . C2' . . C . . N 0 . . . . no no . . . . 10.645 . -14.591 . 3.996 . 0.710 0.360 0.754 11 . 5775 DU C1' . C1' . . C . . R 0 . . . . no no . . . . 9.182 . -14.190 . 4.131 . 1.157 -0.778 1.657 12 . 5775 DU N1 . N1 . . N . . N 0 . . . . no no . . . . 8.265 . -14.921 . 3.249 . 1.164 -2.047 0.989 13 . 5775 DU C2 . C2 . . C . . N 0 . . . . no no . . . . 7.200 . -15.588 . 3.823 . 2.334 -2.545 0.374 14 . 5775 DU O2 . O2 . . O . . N 0 . . . . no no . . . . 7.004 . -15.607 . 5.027 . 3.412 -1.946 0.363 15 . 5775 DU N3 . N3 . . N . . N 0 . . . . no no . . . . 6.374 . -16.236 . 2.929 . 2.195 -3.797 -0.241 16 . 5775 DU C4 . C4 . . C . . N 0 . . . . no no . . . . 6.516 . -16.285 . 1.561 . 1.046 -4.570 -0.300 17 . 5775 DU O4 . O4 . . O . . N 0 . . . . no no . . . . 5.711 . -16.929 . 0.891 . 0.971 -5.663 -0.852 18 . 5775 DU C5 . C5 . . C . . N 0 . . . . no no . . . . 7.641 . -15.573 . 1.051 . -0.130 -3.976 0.367 19 . 5775 DU C6 . C6 . . C . . N 0 . . . . no no . . . . 8.456 . -14.933 . 1.890 . -0.013 -2.784 0.958 20 . 5775 DU HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . -0.183 . 0.821 . 0.442 . -4.684 -2.823 1.313 21 . 5775 DU HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 13.036 . -10.589 . 1.070 . -5.874 -0.475 2.871 22 . 5775 DU H5' . H5' . . H . . N 0 . . . . no no . . . . 9.987 . -10.981 . 2.177 . -1.971 -0.654 1.366 23 . 5775 DU H5'' . H5'' . . H . . N 0 . . . . no no . . . . 11.714 . -10.942 . 2.704 . -2.683 0.718 2.254 24 . 5775 DU H4' . H4' . . H . . N 0 . . . . no no . . . . 10.496 . -11.368 . 4.564 . -0.644 0.753 3.736 25 . 5775 DU H3' . H3' . . H . . N 0 . . . . no no . . . . 12.397 . -13.269 . 4.027 . -0.722 1.941 1.236 26 . 5775 DU HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 12.283 . -13.166 . 6.121 . 0.743 3.042 2.146 27 . 5775 DU H2' . H2' . . H . . N 0 . . . . no no . . . . 10.921 . -15.462 . 4.608 . -0.003 -0.001 0.003 28 . 5775 DU H2'' . H2'' . . H . . N 0 . . . . no no . . . . 10.896 . -14.899 . 2.970 . 1.556 0.818 0.232 29 . 5775 DU H1' . H1' . . H . . N 0 . . . . no no . . . . 8.861 . -14.411 . 5.160 . 2.163 -0.604 2.054 30 . 5775 DU H3 . H3 . . H . . N 0 . . . . no no . . . . 5.590 . -16.721 . 3.315 . 3.023 -4.177 -0.691 31 . 5775 DU H5 . H5 . . H . . N 0 . . . . no no . . . . 7.832 . -15.552 . -0.012 . -1.065 -4.523 0.362 32 . 5775 DU H6 . H6 . . H . . N 0 . . . . no no . . . . 9.303 . -14.401 . 1.483 . -0.864 -2.330 1.454 33 . 5775 DU 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 OP3 P no N 1 . 5775 DU 2 . SING OP3 HOP3 no N 2 . 5775 DU 3 . DOUB P OP1 no N 3 . 5775 DU 4 . SING P OP2 no N 4 . 5775 DU 5 . SING P O5' no N 5 . 5775 DU 6 . SING OP2 HOP2 no N 6 . 5775 DU 7 . SING O5' C5' no N 7 . 5775 DU 8 . SING C5' C4' no N 8 . 5775 DU 9 . SING C5' H5' no N 9 . 5775 DU 10 . SING C5' H5'' no N 10 . 5775 DU 11 . SING C4' O4' no N 11 . 5775 DU 12 . SING C4' C3' no N 12 . 5775 DU 13 . SING C4' H4' no N 13 . 5775 DU 14 . SING O4' C1' no N 14 . 5775 DU 15 . SING C3' O3' no N 15 . 5775 DU 16 . SING C3' C2' no N 16 . 5775 DU 17 . SING C3' H3' no N 17 . 5775 DU 18 . SING O3' HO3' no N 18 . 5775 DU 19 . SING C2' C1' no N 19 . 5775 DU 20 . SING C2' H2' no N 20 . 5775 DU 21 . SING C2' H2'' no N 21 . 5775 DU 22 . SING C1' N1 no N 22 . 5775 DU 23 . SING C1' H1' no N 23 . 5775 DU 24 . SING N1 C2 no N 24 . 5775 DU 25 . SING N1 C6 no N 25 . 5775 DU 26 . DOUB C2 O2 no N 26 . 5775 DU 27 . SING C2 N3 no N 27 . 5775 DU 28 . SING N3 C4 no N 28 . 5775 DU 29 . SING N3 H3 no N 29 . 5775 DU 30 . DOUB C4 O4 no N 30 . 5775 DU 31 . SING C4 C5 no N 31 . 5775 DU 32 . DOUB C5 C6 no N 32 . 5775 DU 33 . SING C5 H5 no N 33 . 5775 DU 34 . SING C6 H6 no N 34 . 5775 DU stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5775 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA chain' . . . 1 $RNA . . 1 . . mM . . . . 5775 1 2 'DNA chain' . . . 2 $DNA . . 1 . . mM . . . . 5775 1 3 NaCl . . . . . . . 80 . . mM . . . . 5775 1 4 'phosphate buffer' . . . . . . . 10 . . mM . . . . 5775 1 5 EDTA . . . . . . . 0.5 . . mM . . . . 5775 1 6 H2O . . . . . . . 90 . . % . . . . 5775 1 7 D2O . . . . . . . 10 . . % . . . . 5775 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5775 _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' 80 . mM 5775 1 pH 7.0 . n/a 5775 1 pressure 1 . atm 5775 1 temperature 273 . K 5775 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 5775 _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' 80 . mM 5775 2 pH 7.0 . n/a 5775 2 pressure 1 . atm 5775 2 temperature 303 . K 5775 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5775 _Software.ID 1 _Software.Name VNMR _Software.Version 5.2 _Software.Details Varian loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5775 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5775 _Software.ID 2 _Software.Name FELIX _Software.Version 2000 _Software.Details MSI loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5775 2 stop_ save_ save_DISCOVER _Software.Sf_category software _Software.Sf_framecode DISCOVER _Software.Entry_ID 5775 _Software.ID 3 _Software.Name DISCOVER _Software.Version 95.0 _Software.Details MSI loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5775 3 'structure solution' 5775 3 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 5775 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5775 _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 Varian INOVA . 500 . . . 5775 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 5775 _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 NOESY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5775 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5775 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 5775 1 P 31 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.404808636 . . . 1 $entry_citation . . 1 $entry_citation 5775 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5775 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5775 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 . 2 2 1 1 DC H6 H 1 8.11 . . 1 . . . . . . . . 5775 1 2 . 2 2 1 1 DC H5 H 1 6.08 . . 1 . . . . . . . . 5775 1 3 . 2 2 1 1 DC H1' H 1 5.97 . . 1 . . . . . . . . 5775 1 4 . 2 2 1 1 DC H2' H 1 2.65 . . 1 . . . . . . . . 5775 1 5 . 2 2 1 1 DC H3' H 1 4.67 . . 1 . . . . . . . . 5775 1 6 . 2 2 1 1 DC H4' H 1 4.24 . . 1 . . . . . . . . 5775 1 7 . 2 2 1 1 DC H5' H 1 4.09 . . 1 . . . . . . . . 5775 1 8 . 2 2 1 1 DC H5'' H 1 3.97 . . 1 . . . . . . . . 5775 1 9 . 2 2 1 1 DC H2'' H 1 2.65 . . 1 . . . . . . . . 5775 1 10 . 2 2 2 2 DC H6 H 1 7.85 . . 1 . . . . . . . . 5775 1 11 . 2 2 2 2 DC H5 H 1 5.61 . . 1 . . . . . . . . 5775 1 12 . 2 2 2 2 DC H1' H 1 5.96 . . 1 . . . . . . . . 5775 1 13 . 2 2 2 2 DC H2' H 1 2.48 . . 1 . . . . . . . . 5775 1 14 . 2 2 2 2 DC H3' H 1 4.81 . . 1 . . . . . . . . 5775 1 15 . 2 2 2 2 DC H4' H 1 4.29 . . 1 . . . . . . . . 5775 1 16 . 2 2 2 2 DC H5' H 1 4.09 . . 1 . . . . . . . . 5775 1 17 . 2 2 2 2 DC H5'' H 1 4.07 . . 1 . . . . . . . . 5775 1 18 . 2 2 2 2 DC H2'' H 1 2.48 . . 1 . . . . . . . . 5775 1 19 . 2 2 3 3 DU H6 H 1 7.83 . . 1 . . . . . . . . 5775 1 20 . 2 2 3 3 DU H5 H 1 5.47 . . 1 . . . . . . . . 5775 1 21 . 2 2 3 3 DU H1' H 1 6.10 . . 1 . . . . . . . . 5775 1 22 . 2 2 3 3 DU H2' H 1 2.45 . . 1 . . . . . . . . 5775 1 23 . 2 2 3 3 DU H3' H 1 4.89 . . 1 . . . . . . . . 5775 1 24 . 2 2 3 3 DU H4' H 1 4.32 . . 1 . . . . . . . . 5775 1 25 . 2 2 3 3 DU H5' H 1 4.24 . . 1 . . . . . . . . 5775 1 26 . 2 2 3 3 DU H5'' H 1 4.23 . . 1 . . . . . . . . 5775 1 27 . 2 2 3 3 DU H2'' H 1 2.45 . . 1 . . . . . . . . 5775 1 28 . 2 2 4 4 DC H6 H 1 7.71 . . 1 . . . . . . . . 5775 1 29 . 2 2 4 4 DC H5 H 1 5.72 . . 1 . . . . . . . . 5775 1 30 . 2 2 4 4 DC H1' H 1 6.06 . . 1 . . . . . . . . 5775 1 31 . 2 2 4 4 DC H2' H 1 2.38 . . 1 . . . . . . . . 5775 1 32 . 2 2 4 4 DC H3' H 1 4.81 . . 1 . . . . . . . . 5775 1 33 . 2 2 4 4 DC H4' H 1 4.30 . . 1 . . . . . . . . 5775 1 34 . 2 2 4 4 DC H5' H 1 4.22 . . 1 . . . . . . . . 5775 1 35 . 2 2 4 4 DC H5'' H 1 4.21 . . 1 . . . . . . . . 5775 1 36 . 2 2 4 4 DC H2'' H 1 2.38 . . 1 . . . . . . . . 5775 1 37 . 2 2 5 5 DC H6 H 1 7.58 . . 1 . . . . . . . . 5775 1 38 . 2 2 5 5 DC H5 H 1 5.49 . . 1 . . . . . . . . 5775 1 39 . 2 2 5 5 DC H1' H 1 6.01 . . 1 . . . . . . . . 5775 1 40 . 2 2 5 5 DC H2' H 1 2.31 . . 1 . . . . . . . . 5775 1 41 . 2 2 5 5 DC H3' H 1 4.82 . . 1 . . . . . . . . 5775 1 42 . 2 2 5 5 DC H4' H 1 4.27 . . 1 . . . . . . . . 5775 1 43 . 2 2 5 5 DC H5' H 1 4.25 . . 1 . . . . . . . . 5775 1 44 . 2 2 5 5 DC H5'' H 1 4.23 . . 1 . . . . . . . . 5775 1 45 . 2 2 5 5 DC H2'' H 1 2.31 . . 1 . . . . . . . . 5775 1 46 . 2 2 6 6 DU H6 H 1 7.69 . . 1 . . . . . . . . 5775 1 47 . 2 2 6 6 DU H5 H 1 5.41 . . 1 . . . . . . . . 5775 1 48 . 2 2 6 6 DU H1' H 1 6.21 . . 1 . . . . . . . . 5775 1 49 . 2 2 6 6 DU H2' H 1 2.29 . . 1 . . . . . . . . 5775 1 50 . 2 2 6 6 DU H3' H 1 4.91 . . 1 . . . . . . . . 5775 1 51 . 2 2 6 6 DU H4' H 1 4.31 . . 1 . . . . . . . . 5775 1 52 . 2 2 6 6 DU H5' H 1 4.22 . . 1 . . . . . . . . 5775 1 53 . 2 2 6 6 DU H5'' H 1 4.21 . . 1 . . . . . . . . 5775 1 54 . 2 2 6 6 DU H2'' H 1 2.29 . . 1 . . . . . . . . 5775 1 55 . 2 2 7 7 DU H6 H 1 7.80 . . 1 . . . . . . . . 5775 1 56 . 2 2 7 7 DU H5 H 1 5.72 . . 1 . . . . . . . . 5775 1 57 . 2 2 7 7 DU H1' H 1 6.35 . . 1 . . . . . . . . 5775 1 58 . 2 2 7 7 DU H2' H 1 2.38 . . 1 . . . . . . . . 5775 1 59 . 2 2 7 7 DU H3' H 1 4.62 . . 1 . . . . . . . . 5775 1 60 . 2 2 7 7 DU H4' H 1 4.15 . . 1 . . . . . . . . 5775 1 61 . 2 2 7 7 DU H5' H 1 3.78 . . 1 . . . . . . . . 5775 1 62 . 2 2 7 7 DU H5'' H 1 3.72 . . 1 . . . . . . . . 5775 1 63 . 2 2 7 7 DU H2'' H 1 2.38 . . 1 . . . . . . . . 5775 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5775 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5775 2 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 U H6 H 1 7.75 . . 1 . . . . . . . . 5775 2 2 . 1 1 1 1 U H5 H 1 5.89 . . 1 . . . . . . . . 5775 2 3 . 1 1 1 1 U H1' H 1 5.94 . . 1 . . . . . . . . 5775 2 4 . 1 1 1 1 U H2' H 1 5.20 . . 1 . . . . . . . . 5775 2 5 . 1 1 1 1 U H3' H 1 4.97 . . 1 . . . . . . . . 5775 2 6 . 1 1 1 1 U H4' H 1 4.34 . . 1 . . . . . . . . 5775 2 7 . 1 1 1 1 U H5' H 1 3.94 . . 1 . . . . . . . . 5775 2 8 . 1 1 1 1 U H5'' H 1 3.86 . . 1 . . . . . . . . 5775 2 9 . 1 1 2 2 A H61 H 1 7.72 . . 1 . . . . . . . . 5775 2 10 . 1 1 2 2 A H8 H 1 8.12 . . 1 . . . . . . . . 5775 2 11 . 1 1 2 2 A H2 H 1 7.81 . . 1 . . . . . . . . 5775 2 12 . 1 1 2 2 A H1' H 1 5.74 . . 1 . . . . . . . . 5775 2 13 . 1 1 2 2 A H2' H 1 4.69 . . 1 . . . . . . . . 5775 2 14 . 1 1 2 2 A H3' H 1 4.62 . . 1 . . . . . . . . 5775 2 15 . 1 1 2 2 A H4' H 1 4.33 . . 1 . . . . . . . . 5775 2 16 . 1 1 2 2 A H5' H 1 4.13 . . 1 . . . . . . . . 5775 2 17 . 1 1 2 2 A H5'' H 1 4.11 . . 1 . . . . . . . . 5775 2 18 . 1 1 3 3 A H8 H 1 8.12 . . 1 . . . . . . . . 5775 2 19 . 1 1 3 3 A H2 H 1 7.61 . . 1 . . . . . . . . 5775 2 20 . 1 1 3 3 A H1' H 1 5.67 . . 1 . . . . . . . . 5775 2 21 . 1 1 3 3 A H2' H 1 4.25 . . 1 . . . . . . . . 5775 2 22 . 1 1 3 3 A H3' H 1 4.61 . . 1 . . . . . . . . 5775 2 23 . 1 1 3 3 A H4' H 1 4.33 . . 1 . . . . . . . . 5775 2 24 . 1 1 3 3 A H5' H 1 4.06 . . 1 . . . . . . . . 5775 2 25 . 1 1 3 3 A H5'' H 1 4.04 . . 1 . . . . . . . . 5775 2 26 . 1 1 4 4 A H8 H 1 8.03 . . 1 . . . . . . . . 5775 2 27 . 1 1 4 4 A H2 H 1 7.70 . . 1 . . . . . . . . 5775 2 28 . 1 1 4 4 A H1' H 1 5.85 . . 1 . . . . . . . . 5775 2 29 . 1 1 4 4 A H2' H 1 4.68 . . 1 . . . . . . . . 5775 2 30 . 1 1 4 4 A H3' H 1 4.29 . . 1 . . . . . . . . 5775 2 31 . 1 1 4 4 A H4' H 1 4.56 . . 1 . . . . . . . . 5775 2 32 . 1 1 4 4 A H5' H 1 4.15 . . 1 . . . . . . . . 5775 2 33 . 1 1 4 4 A H5'' H 1 4.12 . . 1 . . . . . . . . 5775 2 34 . 1 1 5 5 G H8 H 1 7.33 . . 1 . . . . . . . . 5775 2 35 . 1 1 5 5 G H1' H 1 5.65 . . 1 . . . . . . . . 5775 2 36 . 1 1 5 5 G H2' H 1 4.58 . . 1 . . . . . . . . 5775 2 37 . 1 1 5 5 G H3' H 1 4.49 . . 1 . . . . . . . . 5775 2 38 . 1 1 5 5 G H4' H 1 4.48 . . 1 . . . . . . . . 5775 2 39 . 1 1 5 5 G H5' H 1 4.14 . . 1 . . . . . . . . 5775 2 40 . 1 1 5 5 G H5'' H 1 4.12 . . 1 . . . . . . . . 5775 2 41 . 1 1 6 6 G H8 H 1 7.18 . . 1 . . . . . . . . 5775 2 42 . 1 1 6 6 G H1' H 1 5.67 . . 1 . . . . . . . . 5775 2 43 . 1 1 6 6 G H2' H 1 4.53 . . 1 . . . . . . . . 5775 2 44 . 1 1 6 6 G H3' H 1 4.49 . . 1 . . . . . . . . 5775 2 45 . 1 1 6 6 G H4' H 1 4.48 . . 1 . . . . . . . . 5775 2 46 . 1 1 6 6 G H5' H 1 4.09 . . 1 . . . . . . . . 5775 2 47 . 1 1 6 6 G H5'' H 1 4.07 . . 1 . . . . . . . . 5775 2 48 . 1 1 7 7 A H8 H 1 7.80 . . 1 . . . . . . . . 5775 2 49 . 1 1 7 7 A H2 H 1 7.61 . . 1 . . . . . . . . 5775 2 50 . 1 1 7 7 A H1' H 1 5.99 . . 1 . . . . . . . . 5775 2 51 . 1 1 7 7 A H2' H 1 4.65 . . 1 . . . . . . . . 5775 2 52 . 1 1 7 7 A H3' H 1 4.66 . . 1 . . . . . . . . 5775 2 53 . 1 1 7 7 A H4' H 1 4.53 . . 1 . . . . . . . . 5775 2 54 . 1 1 7 7 A H5' H 1 4.14 . . 1 . . . . . . . . 5775 2 55 . 1 1 7 7 A H5'' H 1 4.12 . . 1 . . . . . . . . 5775 2 56 . 1 1 8 8 G H8 H 1 7.23 . . 1 . . . . . . . . 5775 2 57 . 1 1 8 8 G H1' H 1 5.68 . . 1 . . . . . . . . 5775 2 58 . 1 1 8 8 G H2' H 1 4.56 . . 1 . . . . . . . . 5775 2 59 . 1 1 8 8 G H3' H 1 4.47 . . 1 . . . . . . . . 5775 2 60 . 1 1 8 8 G H4' H 1 4.51 . . 1 . . . . . . . . 5775 2 61 . 1 1 8 8 G H5' H 1 4.13 . . 1 . . . . . . . . 5775 2 62 . 1 1 8 8 G H5'' H 1 4.11 . . 1 . . . . . . . . 5775 2 63 . 1 1 9 9 G H8 H 1 7.12 . . 1 . . . . . . . . 5775 2 64 . 1 1 9 9 G H1' H 1 5.71 . . 1 . . . . . . . . 5775 2 65 . 1 1 9 9 G H2' H 1 4.58 . . 1 . . . . . . . . 5775 2 66 . 1 1 9 9 G H3' H 1 4.47 . . 1 . . . . . . . . 5775 2 67 . 1 1 9 9 G H4' H 1 4.46 . . 1 . . . . . . . . 5775 2 68 . 1 1 9 9 G H5' H 1 4.08 . . 1 . . . . . . . . 5775 2 69 . 1 1 9 9 G H5'' H 1 4.06 . . 1 . . . . . . . . 5775 2 70 . 1 1 10 10 A H8 H 1 7.64 . . 1 . . . . . . . . 5775 2 71 . 1 1 10 10 A H2 H 1 7.75 . . 1 . . . . . . . . 5775 2 72 . 1 1 10 10 A H1' H 1 5.91 . . 1 . . . . . . . . 5775 2 73 . 1 1 10 10 A H2' H 1 4.41 . . 1 . . . . . . . . 5775 2 74 . 1 1 10 10 A H3' H 1 4.54 . . 1 . . . . . . . . 5775 2 75 . 1 1 10 10 A H4' H 1 4.44 . . 1 . . . . . . . . 5775 2 76 . 1 1 10 10 A H5' H 1 4.13 . . 1 . . . . . . . . 5775 2 77 . 1 1 10 10 A H5'' H 1 4.10 . . 1 . . . . . . . . 5775 2 78 . 1 1 11 11 G H8 H 1 7.64 . . 1 . . . . . . . . 5775 2 79 . 1 1 11 11 G H1' H 1 5.58 . . 1 . . . . . . . . 5775 2 80 . 1 1 11 11 G H2' H 1 4.33 . . 1 . . . . . . . . 5775 2 81 . 1 1 11 11 G H3' H 1 4.31 . . 1 . . . . . . . . 5775 2 82 . 1 1 11 11 G H4' H 1 4.23 . . 1 . . . . . . . . 5775 2 83 . 1 1 11 11 G H5' H 1 4.08 . . 1 . . . . . . . . 5775 2 84 . 1 1 11 11 G H5'' H 1 4.06 . . 1 . . . . . . . . 5775 2 stop_ save_