data_6979 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6979 _Entry.Title ; An Alternating Sheared AA Pair and Elements of Stability for a Single Sheared Purine-Purine Pair Flanked by Sheared GA Pairs ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-02-09 _Entry.Accession_date 2006-02-09 _Entry.Last_release_date 2006-06-26 _Entry.Original_release_date 2006-06-26 _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 G. Chen . . . 6979 2 S. Kennedy . D. . 6979 3 T. Krugh . R. . 6979 4 D. Turner . H. . 6979 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 6979 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 168 6979 '31P chemical shifts' 18 6979 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-06-26 2006-02-09 original author . 6979 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6979 _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 ; An Alternating Sheared AA Pair and Elements of Stability for a Single Sheared Purine-Purine Pair Flanked by Sheared GA Pairs in RNA ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 22 _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 6889 _Citation.Page_last 6903 _Citation.Year 2006 _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 Gang Chen . . . 6979 1 2 Scott Kennedy . D. . 6979 1 3 Jing Qiao . . . 6979 1 4 Thomas Krugh . R. . 6979 1 5 Douglas Turner . H. . 6979 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'alternating sheared AA pair' 6979 1 'Kink-turn motif' 6979 1 'rapid conformation exchange' 6979 1 'RNA secondary structure prediction' 6979 1 'sequence specific A-minor motif' 6979 1 thermodynamics 6979 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_RNA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_RNA _Assembly.Entry_ID 6979 _Assembly.ID 1 _Assembly.Name 5'-R(*GP*GP*UP*GP*AP*AP*GP*GP*CP*U)-3'/5'-R(*GP*CP*CP*GP*AP*AP*GP*CP*CP*(PR5))-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 dimer 6979 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 5'-R(*GP*GP*UP*GP*AP*AP*GP*GP*CP*U)-3' 1 $GGUGAAGGCU . . . native . . . . . 6979 1 2 5'-R(*GP*CP*CP*GP*AP*AP*GP*CP*CP*(PR5))-3' 2 $GCCGAAGCCP . . . native . . . . . 6979 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 . PDB 2DD2 . . . . . . 6979 1 . PDB 2DD3 . . . . . . 6979 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 5'-R(*GP*GP*UP*GP*AP*AP*GP*GP*CP*U)-3'/5'-R(*GP*CP*CP*GP*AP*AP*GP*CP*CP*(PR5))-3' abbreviation 6979 1 5'-R(*GP*GP*UP*GP*AP*AP*GP*GP*CP*U)-3'/5'-R(*GP*CP*CP*GP*AP*AP*GP*CP*CP*(PR5))-3' system 6979 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GGUGAAGGCU _Entity.Sf_category entity _Entity.Sf_framecode GGUGAAGGCU _Entity.Entry_ID 6979 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GGUGAAGGCU _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 GGUGAAGGCU _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 10 _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 GGUGAAGGCU abbreviation 6979 1 GGUGAAGGCU common 6979 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . G . 6979 1 2 . G . 6979 1 3 . U . 6979 1 4 . G . 6979 1 5 . A . 6979 1 6 . A . 6979 1 7 . G . 6979 1 8 . G . 6979 1 9 . C . 6979 1 10 . U . 6979 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . G 1 1 6979 1 . G 2 2 6979 1 . U 3 3 6979 1 . G 4 4 6979 1 . A 5 5 6979 1 . A 6 6 6979 1 . G 7 7 6979 1 . G 8 8 6979 1 . C 9 9 6979 1 . U 10 10 6979 1 stop_ save_ save_GCCGAAGCCP _Entity.Sf_category entity _Entity.Sf_framecode GCCGAAGCCP _Entity.Entry_ID 6979 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name GCCGAAGCCP _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 GCCGAAGCCX _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 10 _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 GCCGAAGCCP abbreviation 6979 2 GCCGAAGCCP common 6979 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 . G . 6979 2 2 . C . 6979 2 3 . C . 6979 2 4 . G . 6979 2 5 . A . 6979 2 6 . A . 6979 2 7 . G . 6979 2 8 . C . 6979 2 9 . C . 6979 2 10 . P5P . 6979 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 . G 1 1 6979 2 . C 2 2 6979 2 . C 3 3 6979 2 . G 4 4 6979 2 . A 5 5 6979 2 . A 6 6 6979 2 . G 7 7 6979 2 . C 8 8 6979 2 . C 9 9 6979 2 . P5P 10 10 6979 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 6979 _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 $GGUGAAGGCU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6979 1 2 2 $GCCGAAGCCP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6979 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 6979 _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 $GGUGAAGGCU . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . ; The molecules are synthsized chemically (phosphoramidite method) and they occur naturally as part of larger functional RNAs. ; . . 6979 1 2 2 $GCCGAAGCCP . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . ; The molecules are synthsized chemically (phosphoramidite method) and they occur naturally as part of larger functional RNAs. ; . . 6979 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_P5P _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_P5P _Chem_comp.Entry_ID 6979 _Chem_comp.ID P5P _Chem_comp.Provenance . _Chem_comp.Name 'PURINE RIBOSIDE-5'-MONOPHOSPHATE' _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code P5P _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code P5P _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 A _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 N4 O7 P' _Chem_comp.Formula_weight 332.207 _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 1RBN _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Sep 19 14:27:51 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 c1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 6979 P5P c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6979 P5P InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10-/m1/s1 InChI InChI 1.03 6979 P5P MCWDCZIDTUQRHK-FDDDBJFASA-N InChIKey InChI 1.03 6979 P5P O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3cncnc23 SMILES_CANONICAL CACTVS 3.341 6979 P5P O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3cncnc23 SMILES CACTVS 3.341 6979 P5P O=P(O)(O)OCC3OC(n2cnc1cncnc12)C(O)C3O SMILES ACDLabs 10.04 6979 P5P 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,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6979 P5P 9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine 'SYSTEMATIC NAME' ACDLabs 10.04 6979 P5P 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 N1 . N1 . . N . . N 0 . . . . yes no . . . . 18.473 . 25.817 . -4.354 . -0.886 0.457 6.020 1 . 6979 P5P C2 . C2 . . C . . N 0 . . . . yes no . . . . 19.080 . 25.465 . -5.492 . 0.144 1.055 5.452 2 . 6979 P5P N3 . N3 . . N . . N 0 . . . . yes no . . . . 18.835 . 25.886 . -6.737 . 0.400 0.948 4.165 3 . 6979 P5P C4 . C4 . . C . . N 0 . . . . yes no . . . . 17.803 . 26.774 . -6.714 . -0.381 0.217 3.383 4 . 6979 P5P C5 . C5 . . C . . N 0 . . . . yes no . . . . 17.096 . 27.245 . -5.636 . -1.497 -0.434 3.948 5 . 6979 P5P C6 . C6 . . C . . N 0 . . . . yes no . . . . 17.460 . 26.713 . -4.391 . -1.723 -0.287 5.317 6 . 6979 P5P N7 . N7 . . N . . N 0 . . . . yes no . . . . 16.090 . 28.144 . -6.041 . -2.120 -1.097 2.944 7 . 6979 P5P C8 . C8 . . C . . N 0 . . . . yes no . . . . 16.272 . 28.187 . -7.333 . -1.480 -0.896 1.829 8 . 6979 P5P N9 . N9 . . N . . N 0 . . . . yes no . . . . 17.262 . 27.416 . -7.725 . -0.403 -0.090 2.046 9 . 6979 P5P C1' . C1' . . C . . R 0 . . . . no no . . . . 17.714 . 27.376 . -8.971 . 0.559 0.359 1.037 10 . 6979 P5P C2' . C2' . . C . . R 0 . . . . no no . . . . 17.394 . 28.553 . -9.932 . 1.731 -0.640 0.928 11 . 6979 P5P O2' . O2' . . O . . N 0 . . . . no no . . . . 17.387 . 28.197 . -11.337 . 2.854 -0.184 1.684 12 . 6979 P5P C3' . C3' . . C . . S 0 . . . . no no . . . . 18.595 . 29.443 . -9.613 . 2.066 -0.662 -0.579 13 . 6979 P5P O3' . O3' . . O . . N 0 . . . . no no . . . . 18.876 . 30.293 . -10.736 . 3.406 -0.217 -0.801 14 . 6979 P5P C4' . C4' . . C . . R 0 . . . . no no . . . . 19.730 . 28.429 . -9.312 . 1.057 0.325 -1.206 15 . 6979 P5P O4' . O4' . . O . . N 0 . . . . no no . . . . 19.107 . 27.095 . -9.245 . -0.047 0.362 -0.273 16 . 6979 P5P C5' . C5' . . C . . N 0 . . . . no no . . . . 20.525 . 28.875 . -8.040 . 0.584 -0.179 -2.571 17 . 6979 P5P O5' . O5' . . O . . N 0 . . . . no no . . . . 21.399 . 30.040 . -8.217 . -0.400 0.714 -3.094 18 . 6979 P5P P . P . . P . . N 0 . . . . no no . . . . 22.943 . 29.930 . -8.820 . -0.850 0.125 -4.523 19 . 6979 P5P OP1 . OP1 . . O . . N 0 . . . . no no . . . . 23.448 . 31.207 . -9.429 . -1.415 -1.231 -4.342 20 . 6979 P5P OP2 . OP2 . . O . . N 0 . . . . no no . . . . 22.971 . 28.732 . -9.717 . -1.965 1.087 -5.173 21 . 6979 P5P OP3 . OP3 . . O . . N 0 . . . . no yes . . . . 23.809 . 29.601 . -7.477 . 0.427 0.048 -5.499 22 . 6979 P5P H2 . H2 . . H . . N 0 . . . . no no . . . . 19.893 . 24.727 . -5.389 . 0.801 1.654 6.065 23 . 6979 P5P H6 . H6 . . H . . N 0 . . . . no no . . . . 16.955 . 26.996 . -3.451 . -2.563 -0.771 5.793 24 . 6979 P5P H8 . H8 . . H . . N 0 . . . . no no . . . . 15.660 . 28.802 . -8.013 . -1.762 -1.307 0.871 25 . 6979 P5P H1' . H1' . . H . . N 0 . . . . no no . . . . 17.085 . 26.477 . -9.169 . 0.930 1.354 1.286 26 . 6979 P5P H2' . H2' . . H . . N 0 . . . . no no . . . . 16.377 . 28.987 . -9.786 . 1.421 -1.629 1.265 27 . 6979 P5P HO2' . HO2' . . H . . N 0 . . . . no no . . . . 17.191 . 28.917 . -11.924 . 3.570 -0.815 1.528 28 . 6979 P5P H3' . H3' . . H . . N 0 . . . . no no . . . . 18.442 . 30.137 . -8.754 . 1.924 -1.663 -0.987 29 . 6979 P5P HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 19.622 . 30.846 . -10.537 . 3.987 -0.854 -0.364 30 . 6979 P5P H4' . H4' . . H . . N 0 . . . . no no . . . . 20.507 . 28.388 . -10.110 . 1.506 1.313 -1.302 31 . 6979 P5P H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . 19.821 . 29.050 . -7.192 . 1.432 -0.226 -3.254 32 . 6979 P5P H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . 21.110 . 28.016 . -7.635 . 0.151 -1.173 -2.460 33 . 6979 P5P HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 23.854 . 28.669 . -10.061 . -2.207 0.700 -6.025 34 . 6979 P5P HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 24.692 . 29.538 . -7.821 . 0.763 0.950 -5.590 35 . 6979 P5P 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 N1 C2 yes N 1 . 6979 P5P 2 . DOUB N1 C6 yes N 2 . 6979 P5P 3 . DOUB C2 N3 yes N 3 . 6979 P5P 4 . SING C2 H2 no N 4 . 6979 P5P 5 . SING N3 C4 yes N 5 . 6979 P5P 6 . DOUB C4 C5 yes N 6 . 6979 P5P 7 . SING C4 N9 yes N 7 . 6979 P5P 8 . SING C5 C6 yes N 8 . 6979 P5P 9 . SING C5 N7 yes N 9 . 6979 P5P 10 . SING C6 H6 no N 10 . 6979 P5P 11 . DOUB N7 C8 yes N 11 . 6979 P5P 12 . SING C8 N9 yes N 12 . 6979 P5P 13 . SING C8 H8 no N 13 . 6979 P5P 14 . SING N9 C1' no N 14 . 6979 P5P 15 . SING C1' C2' no N 15 . 6979 P5P 16 . SING C1' O4' no N 16 . 6979 P5P 17 . SING C1' H1' no N 17 . 6979 P5P 18 . SING C2' O2' no N 18 . 6979 P5P 19 . SING C2' C3' no N 19 . 6979 P5P 20 . SING C2' H2' no N 20 . 6979 P5P 21 . SING O2' HO2' no N 21 . 6979 P5P 22 . SING C3' O3' no N 22 . 6979 P5P 23 . SING C3' C4' no N 23 . 6979 P5P 24 . SING C3' H3' no N 24 . 6979 P5P 25 . SING O3' HO3' no N 25 . 6979 P5P 26 . SING C4' O4' no N 26 . 6979 P5P 27 . SING C4' C5' no N 27 . 6979 P5P 28 . SING C4' H4' no N 28 . 6979 P5P 29 . SING C5' O5' no N 29 . 6979 P5P 30 . SING C5' H5'1 no N 30 . 6979 P5P 31 . SING C5' H5'2 no N 31 . 6979 P5P 32 . SING O5' P no N 32 . 6979 P5P 33 . DOUB P OP1 no N 33 . 6979 P5P 34 . SING P OP2 no N 34 . 6979 P5P 35 . SING P OP3 no N 35 . 6979 P5P 36 . SING OP2 HOP2 no N 36 . 6979 P5P 37 . SING OP3 HOP3 no N 37 . 6979 P5P stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6979 _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 GGUGAAGGCU . . . 1 $GGUGAAGGCU . . 2 . . mM . . . . 6979 1 2 GCCGAAGCCP . . . 2 $GCCGAAGCCP . . 2 . . mM . . . . 6979 1 3 NaCl . . . . . . . 80 . . mM . . . . 6979 1 4 'sodium phosphate' . . . . . . . 10 . . mM . . . . 6979 1 5 Na2EDTA . . . . . . . 0.5 . . mM . . . . 6979 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 6979 _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 pH 5.1 . pH 6979 1 temperature 303 . K 6979 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 6979 _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 pH 5.1 . pH 6979 2 temperature 278 . K 6979 2 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 6979 _Software.ID 1 _Software.Name FELIX _Software.Version . _Software.Details . save_ save_DISCOVER _Software.Sf_category software _Software.Sf_framecode DISCOVER _Software.Entry_ID 6979 _Software.ID 2 _Software.Name DISCOVER _Software.Version . _Software.Details refinement save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 6979 _Software.ID 3 _Software.Name VNMR _Software.Version . _Software.Details . 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 6979 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 6979 _NMR_spectrometer.ID 2 _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 6979 _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 . 600 . . . 6979 1 2 spectrometer_2 Varian INOVA . 500 . . . 6979 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 6979 _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 . . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 6979 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 6979 _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 TSP 'methyl protons' . . . . ppm 0.0 external . 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6979 1 P 31 '85% H3PO4' phosphorus . . . . ppm 0.0 external . 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6979 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 6979 _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 'Imino and amino proton were assigned at 5 degC.' _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 . 6979 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 G H8 H 1 8.14 0.01 . 1 . . . . . . . . 6979 1 2 . 1 1 1 1 G H1' H 1 5.94 0.01 . 1 . . . . . . . . 6979 1 3 . 1 1 1 1 G H2' H 1 4.87 0.01 . 1 . . . . . . . . 6979 1 4 . 1 1 1 1 G H3' H 1 4.55 0.01 . 1 . . . . . . . . 6979 1 5 . 1 1 1 1 G H4' H 1 4.47 0.01 . 1 . . . . . . . . 6979 1 6 . 1 1 1 1 G H5' H 1 4.13 0.01 . 2 . . . . . . . . 6979 1 7 . 1 1 1 1 G H5'' H 1 4.00 0.01 . 2 . . . . . . . . 6979 1 8 . 1 1 1 1 G H1 H 1 11.93 0.01 . 1 . . . . . . . . 6979 1 9 . 1 1 2 2 G H8 H 1 7.32 0.01 . 1 . . . . . . . . 6979 1 10 . 1 1 2 2 G H1' H 1 5.77 0.01 . 1 . . . . . . . . 6979 1 11 . 1 1 2 2 G H2' H 1 4.65 0.01 . 1 . . . . . . . . 6979 1 12 . 1 1 2 2 G H3' H 1 4.42 0.01 . 1 . . . . . . . . 6979 1 13 . 1 1 2 2 G H4' H 1 4.47 0.01 . 1 . . . . . . . . 6979 1 14 . 1 1 2 2 G H5' H 1 4.55 0.01 . 2 . . . . . . . . 6979 1 15 . 1 1 2 2 G H5'' H 1 4.14 0.01 . 2 . . . . . . . . 6979 1 16 . 1 1 2 2 G H1 H 1 13.34 0.01 . 1 . . . . . . . . 6979 1 17 . 1 1 2 2 G P P 31 0.44 0.01 . 1 . . . . . . . . 6979 1 18 . 1 1 3 3 U H6 H 1 7.23 0.01 . 1 . . . . . . . . 6979 1 19 . 1 1 3 3 U H5 H 1 5.26 0.01 . 1 . . . . . . . . 6979 1 20 . 1 1 3 3 U H1' H 1 5.20 0.01 . 1 . . . . . . . . 6979 1 21 . 1 1 3 3 U H2' H 1 4.44 0.01 . 1 . . . . . . . . 6979 1 22 . 1 1 3 3 U H3' H 1 4.21 0.01 . 1 . . . . . . . . 6979 1 23 . 1 1 3 3 U H4' H 1 4.38 0.01 . 1 . . . . . . . . 6979 1 24 . 1 1 3 3 U H5' H 1 4.06 0.01 . 1 . . . . . . . . 6979 1 25 . 1 1 3 3 U H3 H 1 11.49 0.01 . 1 . . . . . . . . 6979 1 26 . 1 1 3 3 U P P 31 0.09 0.01 . 1 . . . . . . . . 6979 1 27 . 1 1 4 4 G H8 H 1 7.90 0.01 . 1 . . . . . . . . 6979 1 28 . 1 1 4 4 G H1' H 1 5.35 0.01 . 1 . . . . . . . . 6979 1 29 . 1 1 4 4 G H2' H 1 3.67 0.01 . 1 . . . . . . . . 6979 1 30 . 1 1 4 4 G H3' H 1 4.82 0.01 . 1 . . . . . . . . 6979 1 31 . 1 1 4 4 G H4' H 1 4.40 0.01 . 1 . . . . . . . . 6979 1 32 . 1 1 4 4 G H5' H 1 4.48 0.01 . 2 . . . . . . . . 6979 1 33 . 1 1 4 4 G H5'' H 1 4.15 0.01 . 2 . . . . . . . . 6979 1 34 . 1 1 4 4 G P P 31 0.56 0.01 . 1 . . . . . . . . 6979 1 35 . 1 1 5 5 A H8 H 1 8.24 0.01 . 1 . . . . . . . . 6979 1 36 . 1 1 5 5 A H2 H 1 8.28 0.01 . 1 . . . . . . . . 6979 1 37 . 1 1 5 5 A H1' H 1 5.68 0.01 . 1 . . . . . . . . 6979 1 38 . 1 1 5 5 A H2' H 1 4.95 0.01 . 1 . . . . . . . . 6979 1 39 . 1 1 5 5 A H3' H 1 4.82 0.01 . 1 . . . . . . . . 6979 1 40 . 1 1 5 5 A H4' H 1 4.65 0.01 . 1 . . . . . . . . 6979 1 41 . 1 1 5 5 A H5' H 1 4.45 0.01 . 2 . . . . . . . . 6979 1 42 . 1 1 5 5 A H5'' H 1 4.16 0.01 . 2 . . . . . . . . 6979 1 43 . 1 1 5 5 A P P 31 0.05 0.01 . 1 . . . . . . . . 6979 1 44 . 1 1 6 6 A H8 H 1 7.62 0.01 . 1 . . . . . . . . 6979 1 45 . 1 1 6 6 A H2 H 1 7.94 0.01 . 1 . . . . . . . . 6979 1 46 . 1 1 6 6 A H1' H 1 5.44 0.01 . 1 . . . . . . . . 6979 1 47 . 1 1 6 6 A H2' H 1 4.74 0.01 . 1 . . . . . . . . 6979 1 48 . 1 1 6 6 A H3' H 1 4.40 0.01 . 1 . . . . . . . . 6979 1 49 . 1 1 6 6 A H5' H 1 4.47 0.01 . 2 . . . . . . . . 6979 1 50 . 1 1 6 6 A H5'' H 1 4.25 0.01 . 2 . . . . . . . . 6979 1 51 . 1 1 6 6 A P P 31 2.20 0.01 . 1 . . . . . . . . 6979 1 52 . 1 1 7 7 G H8 H 1 7.47 0.01 . 1 . . . . . . . . 6979 1 53 . 1 1 7 7 G H1' H 1 4.27 0.01 . 1 . . . . . . . . 6979 1 54 . 1 1 7 7 G H2' H 1 4.33 0.01 . 1 . . . . . . . . 6979 1 55 . 1 1 7 7 G H3' H 1 4.37 0.01 . 1 . . . . . . . . 6979 1 56 . 1 1 7 7 G H4' H 1 4.40 0.01 . 1 . . . . . . . . 6979 1 57 . 1 1 7 7 G H5' H 1 4.47 0.01 . 2 . . . . . . . . 6979 1 58 . 1 1 7 7 G H5'' H 1 4.10 0.01 . 2 . . . . . . . . 6979 1 59 . 1 1 7 7 G H1 H 1 12.61 0.01 . 1 . . . . . . . . 6979 1 60 . 1 1 7 7 G P P 31 0.18 0.01 . 1 . . . . . . . . 6979 1 61 . 1 1 8 8 G H8 H 1 7.13 0.01 . 1 . . . . . . . . 6979 1 62 . 1 1 8 8 G H1' H 1 5.71 0.01 . 1 . . . . . . . . 6979 1 63 . 1 1 8 8 G H2' H 1 4.49 0.01 . 1 . . . . . . . . 6979 1 64 . 1 1 8 8 G H3' H 1 4.39 0.01 . 1 . . . . . . . . 6979 1 65 . 1 1 8 8 G H4' H 1 4.43 0.01 . 1 . . . . . . . . 6979 1 66 . 1 1 8 8 G H5' H 1 4.27 0.01 . 2 . . . . . . . . 6979 1 67 . 1 1 8 8 G H5'' H 1 4.01 0.01 . 2 . . . . . . . . 6979 1 68 . 1 1 8 8 G H1 H 1 13.22 0.01 . 1 . . . . . . . . 6979 1 69 . 1 1 8 8 G P P 31 0.11 0.01 . 1 . . . . . . . . 6979 1 70 . 1 1 9 9 C H6 H 1 7.42 0.01 . 1 . . . . . . . . 6979 1 71 . 1 1 9 9 C H5 H 1 5.12 0.01 . 1 . . . . . . . . 6979 1 72 . 1 1 9 9 C H1' H 1 5.59 0.01 . 1 . . . . . . . . 6979 1 73 . 1 1 9 9 C H2' H 1 4.37 0.01 . 1 . . . . . . . . 6979 1 74 . 1 1 9 9 C H3' H 1 4.26 0.01 . 1 . . . . . . . . 6979 1 75 . 1 1 9 9 C H4' H 1 4.39 0.01 . 1 . . . . . . . . 6979 1 76 . 1 1 9 9 C H5' H 1 4.16 0.01 . 2 . . . . . . . . 6979 1 77 . 1 1 9 9 C H5'' H 1 4.03 0.01 . 2 . . . . . . . . 6979 1 78 . 1 1 9 9 C H41 H 1 8.47 0.01 . 1 . . . . . . . . 6979 1 79 . 1 1 9 9 C H42 H 1 7.08 0.01 . 1 . . . . . . . . 6979 1 80 . 1 1 9 9 C P P 31 0.39 0.01 . 1 . . . . . . . . 6979 1 81 . 1 1 10 10 U H6 H 1 7.74 0.01 . 1 . . . . . . . . 6979 1 82 . 1 1 10 10 U H5 H 1 5.55 0.01 . 1 . . . . . . . . 6979 1 83 . 1 1 10 10 U H1' H 1 5.73 0.01 . 1 . . . . . . . . 6979 1 84 . 1 1 10 10 U H2' H 1 3.96 0.01 . 1 . . . . . . . . 6979 1 85 . 1 1 10 10 U H3' H 1 4.16 0.01 . 1 . . . . . . . . 6979 1 86 . 1 1 10 10 U H4' H 1 4.14 0.01 . 1 . . . . . . . . 6979 1 87 . 1 1 10 10 U H5' H 1 4.31 0.01 . 2 . . . . . . . . 6979 1 88 . 1 1 10 10 U H5'' H 1 4.03 0.01 . 2 . . . . . . . . 6979 1 89 . 1 1 10 10 U H3 H 1 10.95 0.01 . 1 . . . . . . . . 6979 1 90 . 1 1 10 10 U P P 31 0.25 0.01 . 1 . . . . . . . . 6979 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 6979 _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 'Imino and amino proton were assigned at 5 degC.' _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 . 6979 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 . 2 2 1 1 G H8 H 1 8.11 0.01 . 1 . . . . . . . . 6979 2 2 . 2 2 1 1 G H1' H 1 5.86 0.01 . 1 . . . . . . . . 6979 2 3 . 2 2 1 1 G H2' H 1 4.83 0.01 . 1 . . . . . . . . 6979 2 4 . 2 2 1 1 G H3' H 1 4.54 0.01 . 1 . . . . . . . . 6979 2 5 . 2 2 1 1 G H4' H 1 4.44 0.01 . 1 . . . . . . . . 6979 2 6 . 2 2 1 1 G H5' H 1 4.13 0.01 . 2 . . . . . . . . 6979 2 7 . 2 2 1 1 G H5'' H 1 3.96 0.01 . 2 . . . . . . . . 6979 2 8 . 2 2 1 1 G H1 H 1 13.35 0.01 . 1 . . . . . . . . 6979 2 9 . 2 2 2 2 C H6 H 1 7.83 0.01 . 1 . . . . . . . . 6979 2 10 . 2 2 2 2 C H5 H 1 5.25 0.01 . 1 . . . . . . . . 6979 2 11 . 2 2 2 2 C H1' H 1 5.65 0.01 . 1 . . . . . . . . 6979 2 12 . 2 2 2 2 C H2' H 1 4.57 0.01 . 1 . . . . . . . . 6979 2 13 . 2 2 2 2 C H3' H 1 4.49 0.01 . 1 . . . . . . . . 6979 2 14 . 2 2 2 2 C H4' H 1 4.50 0.01 . 1 . . . . . . . . 6979 2 15 . 2 2 2 2 C H5' H 1 4.43 0.01 . 2 . . . . . . . . 6979 2 16 . 2 2 2 2 C H5'' H 1 4.16 0.01 . 2 . . . . . . . . 6979 2 17 . 2 2 2 2 C H41 H 1 8.72 0.01 . 1 . . . . . . . . 6979 2 18 . 2 2 2 2 C H42 H 1 6.89 0.01 . 1 . . . . . . . . 6979 2 19 . 2 2 2 2 C P P 31 0.09 0.01 . 1 . . . . . . . . 6979 2 20 . 2 2 3 3 C H6 H 1 7.41 0.01 . 1 . . . . . . . . 6979 2 21 . 2 2 3 3 C H5 H 1 5.32 0.01 . 1 . . . . . . . . 6979 2 22 . 2 2 3 3 C H1' H 1 5.45 0.01 . 1 . . . . . . . . 6979 2 23 . 2 2 3 3 C H2' H 1 4.48 0.01 . 1 . . . . . . . . 6979 2 24 . 2 2 3 3 C H3' H 1 4.24 0.01 . 1 . . . . . . . . 6979 2 25 . 2 2 3 3 C H4' H 1 4.43 0.01 . 1 . . . . . . . . 6979 2 26 . 2 2 3 3 C H5' H 1 4.45 0.01 . 2 . . . . . . . . 6979 2 27 . 2 2 3 3 C H5'' H 1 4.13 0.01 . 2 . . . . . . . . 6979 2 28 . 2 2 3 3 C H41 H 1 8.10 0.01 . 1 . . . . . . . . 6979 2 29 . 2 2 3 3 C H42 H 1 6.59 0.01 . 1 . . . . . . . . 6979 2 30 . 2 2 3 3 C P P 31 0.62 0.01 . 1 . . . . . . . . 6979 2 31 . 2 2 4 4 G H8 H 1 7.92 0.01 . 1 . . . . . . . . 6979 2 32 . 2 2 4 4 G H1' H 1 5.55 0.01 . 1 . . . . . . . . 6979 2 33 . 2 2 4 4 G H2' H 1 4.24 0.01 . 1 . . . . . . . . 6979 2 34 . 2 2 4 4 G H3' H 1 4.92 0.01 . 1 . . . . . . . . 6979 2 35 . 2 2 4 4 G H4' H 1 4.50 0.01 . 1 . . . . . . . . 6979 2 36 . 2 2 4 4 G H5' H 1 4.41 0.01 . 2 . . . . . . . . 6979 2 37 . 2 2 4 4 G H5'' H 1 4.13 0.01 . 2 . . . . . . . . 6979 2 38 . 2 2 4 4 G P P 31 0.21 0.01 . 1 . . . . . . . . 6979 2 39 . 2 2 5 5 A H8 H 1 8.16 0.01 . 1 . . . . . . . . 6979 2 40 . 2 2 5 5 A H2 H 1 7.83 0.01 . 1 . . . . . . . . 6979 2 41 . 2 2 5 5 A H1' H 1 5.72 0.01 . 1 . . . . . . . . 6979 2 42 . 2 2 5 5 A H2' H 1 4.92 0.01 . 1 . . . . . . . . 6979 2 43 . 2 2 5 5 A H3' H 1 4.80 0.01 . 1 . . . . . . . . 6979 2 44 . 2 2 5 5 A H4' H 1 4.59 0.01 . 1 . . . . . . . . 6979 2 45 . 2 2 5 5 A H5' H 1 4.52 0.01 . 2 . . . . . . . . 6979 2 46 . 2 2 5 5 A H5'' H 1 4.22 0.01 . 2 . . . . . . . . 6979 2 47 . 2 2 5 5 A P P 31 0.28 0.01 . 1 . . . . . . . . 6979 2 48 . 2 2 6 6 A H8 H 1 7.52 0.01 . 1 . . . . . . . . 6979 2 49 . 2 2 6 6 A H2 H 1 8.06 0.01 . 1 . . . . . . . . 6979 2 50 . 2 2 6 6 A H1' H 1 5.42 0.01 . 1 . . . . . . . . 6979 2 51 . 2 2 6 6 A H2' H 1 4.80 0.01 . 1 . . . . . . . . 6979 2 52 . 2 2 6 6 A H3' H 1 4.36 0.01 . 1 . . . . . . . . 6979 2 53 . 2 2 6 6 A H4' H 1 4.52 0.01 . 1 . . . . . . . . 6979 2 54 . 2 2 6 6 A H5' H 1 4.47 0.01 . 2 . . . . . . . . 6979 2 55 . 2 2 6 6 A H5'' H 1 4.21 0.01 . 2 . . . . . . . . 6979 2 56 . 2 2 6 6 A P P 31 1.41 0.01 . 1 . . . . . . . . 6979 2 57 . 2 2 7 7 G H8 H 1 7.32 0.01 . 1 . . . . . . . . 6979 2 58 . 2 2 7 7 G H1' H 1 4.70 0.01 . 1 . . . . . . . . 6979 2 59 . 2 2 7 7 G H2' H 1 4.33 0.01 . 1 . . . . . . . . 6979 2 60 . 2 2 7 7 G H3' H 1 4.37 0.01 . 1 . . . . . . . . 6979 2 61 . 2 2 7 7 G H1 H 1 11.46 0.01 . 1 . . . . . . . . 6979 2 62 . 2 2 7 7 G H21 H 1 6.36 0.01 . 1 . . . . . . . . 6979 2 63 . 2 2 7 7 G H22 H 1 5.40 0.01 . 1 . . . . . . . . 6979 2 64 . 2 2 7 7 G P P 31 0.17 0.01 . 1 . . . . . . . . 6979 2 65 . 2 2 8 8 C H6 H 1 7.59 0.01 . 1 . . . . . . . . 6979 2 66 . 2 2 8 8 C H5 H 1 5.37 0.01 . 1 . . . . . . . . 6979 2 67 . 2 2 8 8 C H1' H 1 5.41 0.01 . 1 . . . . . . . . 6979 2 68 . 2 2 8 8 C H2' H 1 4.19 0.01 . 1 . . . . . . . . 6979 2 69 . 2 2 8 8 C H3' H 1 4.43 0.01 . 1 . . . . . . . . 6979 2 70 . 2 2 8 8 C H4' H 1 4.36 0.01 . 1 . . . . . . . . 6979 2 71 . 2 2 8 8 C H5' H 1 4.09 0.01 . 2 . . . . . . . . 6979 2 72 . 2 2 8 8 C H5'' H 1 4.04 0.01 . 2 . . . . . . . . 6979 2 73 . 2 2 8 8 C H41 H 1 8.29 0.01 . 1 . . . . . . . . 6979 2 74 . 2 2 8 8 C H42 H 1 7.06 0.01 . 1 . . . . . . . . 6979 2 75 . 2 2 8 8 C P P 31 0.23 0.01 . 1 . . . . . . . . 6979 2 76 . 2 2 9 9 C H6 H 1 7.65 0.01 . 1 . . . . . . . . 6979 2 77 . 2 2 9 9 C H5 H 1 5.44 0.01 . 1 . . . . . . . . 6979 2 78 . 2 2 9 9 C H1' H 1 5.48 0.01 . 1 . . . . . . . . 6979 2 79 . 2 2 9 9 C H2' H 1 4.36 0.01 . 1 . . . . . . . . 6979 2 80 . 2 2 9 9 C H3' H 1 4.48 0.01 . 1 . . . . . . . . 6979 2 81 . 2 2 9 9 C H4' H 1 4.37 0.01 . 1 . . . . . . . . 6979 2 82 . 2 2 9 9 C H5' H 1 4.29 0.01 . 2 . . . . . . . . 6979 2 83 . 2 2 9 9 C H5'' H 1 4.08 0.01 . 2 . . . . . . . . 6979 2 84 . 2 2 9 9 C H41 H 1 8.06 0.01 . 1 . . . . . . . . 6979 2 85 . 2 2 9 9 C H42 H 1 7.07 0.01 . 1 . . . . . . . . 6979 2 86 . 2 2 9 9 C P P 31 0.34 0.01 . 1 . . . . . . . . 6979 2 87 . 2 2 10 10 P5P H2 H 1 8.13 0.01 . 1 . . . . . . . . 6979 2 88 . 2 2 10 10 P5P H6 H 1 8.84 0.01 . 1 . . . . . . . . 6979 2 89 . 2 2 10 10 P5P H8 H 1 8.44 0.01 . 1 . . . . . . . . 6979 2 90 . 2 2 10 10 P5P H1' H 1 6.15 0.01 . 1 . . . . . . . . 6979 2 91 . 2 2 10 10 P5P H2' H 1 4.17 0.01 . 1 . . . . . . . . 6979 2 92 . 2 2 10 10 P5P H3' H 1 4.33 0.01 . 1 . . . . . . . . 6979 2 93 . 2 2 10 10 P5P H4' H 1 4.31 0.01 . 1 . . . . . . . . 6979 2 94 . 2 2 10 10 P5P H5'1 H 1 4.44 0.01 . 2 . . . . . . . . 6979 2 95 . 2 2 10 10 P5P H5'2 H 1 4.10 0.01 . 2 . . . . . . . . 6979 2 96 . 2 2 10 10 P5P P P 31 0.38 0.01 . 1 . . . . . . . . 6979 2 stop_ save_