data_18593 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18593 _Entry.Title ; Solution Structure of a RNA Duplex Containing a 2'-O-Pivaloyloxymethyl Modification ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-07-13 _Entry.Accession_date 2012-07-13 _Entry.Last_release_date 2015-07-24 _Entry.Original_release_date 2015-07-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Carine Baraguey . . . 18593 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18593 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID RNA . 18593 modification . 18593 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18593 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 178 18593 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 . . 2015-07-24 . original BMRB . 18593 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LVY 'BMRB Entry Tracking System' 18593 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18593 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23455628 _Citation.Full_citation . _Citation.Title ; The biolabile 2'-O-pivaloyloxymethyl modification in an RNA helix: an NMR solution structure ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Org. Biomol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 16 _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 2638 _Citation.Page_last 2647 _Citation.Year 2013 _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 Carine Baraguey . . . 18593 1 2 Eveline Lescrinier . . . 18593 1 3 Thomas Lavergne . . . 18593 1 4 Francoise Debart . . . 18593 1 5 Piet Herdewijn . . . 18593 1 6 Jean-Jacques Vasseur . . . 18593 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18593 _Assembly.ID 1 _Assembly.Name "RNA Duplex Containing a 2'-O-Pivaloyloxymethyl Modification" _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 "DNA/RNA (5'-R(CP*GP*CP*(UPV)*AP*CP*GP*C)-D(P*T)-3')" 1 $modified_strand A . yes native no no . . . 18593 1 2 "DNA/RNA (5'-R(GP*CP*GP*UP*AP*CP*GP*C)-D(P*T)-3')" 2 $non-modified_complementary_strand B . yes native no no . . . 18593 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_modified_strand _Entity.Sf_category entity _Entity.Sf_framecode modified_strand _Entity.Entry_ID 18593 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name modified_strand _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGCXACGCT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-8 are riboses. Residue 9 is an overhanging deoxythymidine. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation "chemical modification introduced on the 2' side of uridine" _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2499.596 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . C . 18593 1 2 . G . 18593 1 3 . C . 18593 1 4 . UPV . 18593 1 5 . A . 18593 1 6 . C . 18593 1 7 . G . 18593 1 8 . C . 18593 1 9 . DT . 18593 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 . C 1 1 18593 1 . G 2 2 18593 1 . C 3 3 18593 1 . UPV 4 4 18593 1 . A 5 5 18593 1 . C 6 6 18593 1 . G 7 7 18593 1 . C 8 8 18593 1 . DT 9 9 18593 1 stop_ save_ save_non-modified_complementary_strand _Entity.Sf_category entity _Entity.Sf_framecode non-modified_complementary_strand _Entity.Entry_ID 18593 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name non-modified_complementary_strand _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCGUAGCGT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 10-17 are riboses. Residue 18 is an overhanging deoxythymidine. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2885.813 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 10 G . 18593 2 2 11 C . 18593 2 3 12 G . 18593 2 4 13 U . 18593 2 5 14 A . 18593 2 6 15 G . 18593 2 7 16 C . 18593 2 8 17 G . 18593 2 9 18 DT . 18593 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 18593 2 . C 2 2 18593 2 . G 3 3 18593 2 . U 4 4 18593 2 . A 5 5 18593 2 . G 6 6 18593 2 . C 7 7 18593 2 . G 8 8 18593 2 . DT 9 9 18593 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 18593 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $modified_strand . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . 'synthetic compound' 18593 1 2 2 $non-modified_complementary_strand . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . 'synthetic compound' 18593 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 18593 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $modified_strand . 'chemical synthesis' . . . . . . . . . . . . . . . . 18593 1 2 2 $non-modified_complementary_strand . 'chemical synthesis' . . . . . . . . . . . . . . . . 18593 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_UPV _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_UPV _Chem_comp.Entry_ID 18593 _Chem_comp.ID UPV _Chem_comp.Provenance PDB _Chem_comp.Name "2'-O-{[(2,2-dimethylpropanoyl)oxy]methyl}uridine 5'-(dihydrogen phosphate)" _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code UPV _Chem_comp.PDB_code UPV _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-07-31 _Chem_comp.Modified_date 2012-07-31 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code UPV _Chem_comp.Number_atoms_all 52 _Chem_comp.Number_atoms_nh 29 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C15H23N2O11P/c1-15(2,3)13(20)26-7-25-11-10(19)8(6-27-29(22,23)24)28-12(11)17-5-4-9(18)16-14(17)21/h4-5,8,10-12,19H,6-7H2,1-3H3,(H,16,18,21)(H2,22,23,24)/t8-,10-,11-,12-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID U _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 'C15 H23 N2 O11 P' _Chem_comp.Formula_weight 438.324 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2LVY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID AVEWAPSZWXGLGF-HJQYOEGKSA-N InChIKey InChI 1.03 18593 UPV CC(C)(C)C(=O)OCOC1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 18593 UPV CC(C)(C)C(=O)OCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18593 UPV CC(C)(C)C(=O)OCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O SMILES_CANONICAL CACTVS 3.370 18593 UPV CC(C)(C)C(=O)OCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O)NC2=O SMILES CACTVS 3.370 18593 UPV ; InChI=1S/C15H23N2O11P/c1-15(2,3)13(20)26-7-25-11-10(19)8(6-27-29(22,23)24)28-12(11)17-5-4-9(18)16-14(17)21/h4-5,8,10-12,19H,6-7H2,1-3H3,(H,16,18,21)(H2,22,23,24)/t8-,10-,11-,12-/m1/s1 ; InChI InChI 1.03 18593 UPV O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(OCOC(=O)C(C)(C)C)C2O SMILES ACDLabs 12.01 18593 UPV 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'-O-{[(2,2-dimethylpropanoyl)oxy]methyl}uridine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 18593 UPV ; [(2R,3R,4R,5R)-2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-5-(phosphonooxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 18593 UPV 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 P P P P . P . . N 0 . . . 1 no no . . . . 41.927 . 25.595 . 31.924 . -4.466 -2.524 0.095 1 . 18593 UPV N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 41.458 . 29.589 . 28.573 . -0.380 2.786 -0.508 2 . 18593 UPV C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 40.833 . 30.293 . 27.560 . -0.668 3.036 0.783 3 . 18593 UPV O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 40.969 . 31.506 . 27.410 . -0.817 2.109 1.554 4 . 18593 UPV N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 40.023 . 29.547 . 26.715 . -0.792 4.299 1.231 5 . 18593 UPV C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 39.795 . 28.181 . 26.795 . -0.629 5.339 0.388 6 . 18593 UPV O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 39.058 . 27.620 . 25.988 . -0.741 6.482 0.793 7 . 18593 UPV C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 40.493 . 27.536 . 27.883 . -0.327 5.089 -0.972 8 . 18593 UPV C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 41.278 . 28.244 . 28.722 . -0.208 3.813 -1.395 9 . 18593 UPV CA CA CA CA . C . . N 0 . . . 1 no no . . . . 42.027 . 33.355 . 29.946 . 3.298 0.948 -0.297 10 . 18593 UPV CB CB CB CB . C . . N 0 . . . 1 no no . . . . 43.469 . 34.678 . 28.645 . 4.177 -1.265 -0.200 11 . 18593 UPV CG CG CG CG . C . . N 0 . . . 1 no no . . . . 43.467 . 34.872 . 27.126 . 4.579 -2.518 0.535 12 . 18593 UPV C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 42.332 . 30.345 . 29.491 . -0.245 1.401 -0.965 13 . 18593 UPV C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 41.503 . 31.047 . 30.562 . 0.915 0.700 -0.224 14 . 18593 UPV O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 42.137 . 32.251 . 31.001 . 2.096 0.700 -1.028 15 . 18593 UPV C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . 41.482 . 29.981 . 31.653 . 0.407 -0.743 -0.008 16 . 18593 UPV O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 41.234 . 30.523 . 32.951 . 1.258 -1.678 -0.674 17 . 18593 UPV C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 42.899 . 29.429 . 31.535 . -1.001 -0.743 -0.645 18 . 18593 UPV O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 43.256 . 29.477 . 30.151 . -1.420 0.638 -0.615 19 . 18593 UPV C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 42.975 . 28.013 . 32.097 . -1.957 -1.609 0.178 20 . 18593 UPV O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 42.075 . 27.122 . 31.433 . -3.218 -1.691 -0.489 21 . 18593 UPV OB1 OB1 OB1 OB1 . O . . N 0 . . . 1 no no . . . . 43.334 . 33.471 . 29.160 . 3.648 -0.232 0.474 22 . 18593 UPV OB2 OB2 OB2 OB2 . O . . N 0 . . . 1 no no . . . . 43.595 . 35.650 . 29.386 . 4.332 -1.191 -1.396 23 . 18593 UPV CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 no no . . . . 43.550 . 33.515 . 26.426 . 5.007 -3.586 -0.473 24 . 18593 UPV CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 no no . . . . 44.633 . 35.760 . 26.691 . 5.746 -2.206 1.475 25 . 18593 UPV CD3 CD3 CD3 CD3 . C . . N 0 . . . 1 no no . . . . 42.152 . 35.534 . 26.711 . 3.391 -3.033 1.351 26 . 18593 UPV OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . 41.769 . 25.591 . 33.396 . -5.754 -2.289 -0.843 27 . 18593 UPV OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 40.902 . 24.940 . 31.082 . -4.100 -4.091 0.121 28 . 18593 UPV HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 39.560 . 30.041 . 25.979 . -0.999 4.462 2.165 29 . 18593 UPV H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 40.385 . 26.471 . 28.027 . -0.193 5.909 -1.662 30 . 18593 UPV H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 41.777 . 27.733 . 29.532 . 0.027 3.603 -2.428 31 . 18593 UPV H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 42.721 . 28.042 . 33.167 . -1.539 -2.609 0.287 32 . 18593 UPV H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 42.881 . 31.108 . 28.919 . -0.081 1.372 -2.043 33 . 18593 UPV HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 42.684 . 32.901 . 26.714 . 5.297 -4.492 0.059 34 . 18593 UPV HD1A HD1A HD1A HD1A . H . . N 0 . . . 0 no no . . . . 44.477 . 33.005 . 26.725 . 4.175 -3.808 -1.142 35 . 18593 UPV HD1B HD1B HD1B HD1B . H . . N 0 . . . 0 no no . . . . 43.548 . 33.663 . 25.336 . 5.853 -3.219 -1.054 36 . 18593 UPV H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 40.484 . 31.235 . 30.193 . 1.106 1.187 0.733 37 . 18593 UPV HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 44.545 . 36.744 . 27.175 . 6.036 -3.112 2.006 38 . 18593 UPV HD2A HD2A HD2A HD2A . H . . N 0 . . . 0 no no . . . . 45.582 . 35.290 . 26.987 . 6.592 -1.839 0.894 39 . 18593 UPV HD2B HD2B HD2B HD2B . H . . N 0 . . . 0 no no . . . . 44.611 . 35.885 . 25.598 . 5.441 -1.445 2.193 40 . 18593 UPV H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 40.752 . 29.198 . 31.399 . 0.347 -0.972 1.056 41 . 18593 UPV HD3 HD3 HD3 HD3 . H . . N 0 . . . 1 no no . . . . 42.141 . 35.678 . 25.620 . 2.559 -3.252 0.682 42 . 18593 UPV HD3A HD3A HD3A HD3A . H . . N 0 . . . 0 no no . . . . 42.059 . 36.510 . 27.210 . 3.681 -3.941 1.881 43 . 18593 UPV HD3B HD3B HD3B HD3B . H . . N 0 . . . 0 no no . . . . 41.309 . 34.891 . 27.004 . 3.088 -2.273 2.071 44 . 18593 UPV H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 43.575 . 30.073 . 32.117 . -0.952 -1.104 -1.673 45 . 18593 UPV H5'A H5'A H5'A H5'A . H . . N 0 . . . 0 no no . . . . 44.001 . 27.637 . 31.974 . -2.095 -1.162 1.162 46 . 18593 UPV HA HA HA HA . H . . N 0 . . . 1 no no . . . . 41.817 . 34.313 . 30.444 . 4.105 1.180 -0.992 47 . 18593 UPV HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 41.207 . 33.114 . 29.253 . 3.146 1.791 0.378 48 . 18593 UPV HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no no . . . . 41.231 . 29.822 . 33.592 . 0.969 -2.598 -0.595 49 . 18593 UPV HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . 42.617 . 25.466 . 33.806 . -6.545 -2.762 -0.550 50 . 18593 UPV HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . 41.221 . 24.093 . 30.795 . -3.892 -4.461 -0.748 51 . 18593 UPV OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . 43.274 . 25.398 . 32.478 . -4.766 -2.064 1.469 52 . 18593 UPV 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 P OP3 no N 1 . 18593 UPV 2 . SING N1 C6 no N 2 . 18593 UPV 3 . SING N1 C1' no N 3 . 18593 UPV 4 . SING C2 N1 no N 4 . 18593 UPV 5 . DOUB O2 C2 no N 5 . 18593 UPV 6 . SING N3 C2 no N 6 . 18593 UPV 7 . SING N3 C4 no N 7 . 18593 UPV 8 . SING C4 C5 no N 8 . 18593 UPV 9 . DOUB O4 C4 no N 9 . 18593 UPV 10 . SING C5 H5 no N 10 . 18593 UPV 11 . DOUB C5 C6 no N 11 . 18593 UPV 12 . SING C6 H6 no N 12 . 18593 UPV 13 . SING CA HAA no N 13 . 18593 UPV 14 . SING CA O2' no N 14 . 18593 UPV 15 . SING CB OB1 no N 15 . 18593 UPV 16 . DOUB CB OB2 no N 16 . 18593 UPV 17 . SING CG CB no N 17 . 18593 UPV 18 . SING C1' O4' no N 18 . 18593 UPV 19 . SING C1' C2' no N 19 . 18593 UPV 20 . SING C2' O2' no N 20 . 18593 UPV 21 . SING C2' C3' no N 21 . 18593 UPV 22 . SING C3' O3' no N 22 . 18593 UPV 23 . SING O3' HO3' no N 23 . 18593 UPV 24 . SING C4' C3' no N 24 . 18593 UPV 25 . SING C4' C5' no N 25 . 18593 UPV 26 . SING C4' H4' no N 26 . 18593 UPV 27 . SING O4' C4' no N 27 . 18593 UPV 28 . SING C5' H5'A no N 28 . 18593 UPV 29 . SING O5' P no N 29 . 18593 UPV 30 . SING O5' C5' no N 30 . 18593 UPV 31 . SING OB1 CA no N 31 . 18593 UPV 32 . SING CD1 CG no N 32 . 18593 UPV 33 . SING CD1 HD1B no N 33 . 18593 UPV 34 . SING CD1 HD1A no N 34 . 18593 UPV 35 . SING CD2 CG no N 35 . 18593 UPV 36 . SING CD2 HD2B no N 36 . 18593 UPV 37 . SING CD2 HD2 no N 37 . 18593 UPV 38 . SING CD3 CG no N 38 . 18593 UPV 39 . SING CD3 HD3 no N 39 . 18593 UPV 40 . SING CD3 HD3B no N 40 . 18593 UPV 41 . SING OP3 HOP3 no N 41 . 18593 UPV 42 . SING OP2 P no N 42 . 18593 UPV 43 . SING OP2 HOP2 no N 43 . 18593 UPV 44 . SING HN3 N3 no N 44 . 18593 UPV 45 . SING H5' C5' no N 45 . 18593 UPV 46 . SING H1' C1' no N 46 . 18593 UPV 47 . SING HD1 CD1 no N 47 . 18593 UPV 48 . SING H2' C2' no N 48 . 18593 UPV 49 . SING HD2A CD2 no N 49 . 18593 UPV 50 . SING H3' C3' no N 50 . 18593 UPV 51 . SING HD3A CD3 no N 51 . 18593 UPV 52 . SING HA CA no N 52 . 18593 UPV 53 . DOUB P OP1 no N 53 . 18593 UPV stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18593 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 5'-r(CGCU*ACGC)dT-3' 5'-r(GCGUAGCG)dT-3' 1:1 ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "DNA/RNA (5'-R(CP*GP*CP*(UPV)*AP*CP*GP*C)-D(P*T)-3')" 'natural abundance' . . 1 $modified_strand . . 0.9 . . mM . . . . 18593 1 2 "DNA/RNA (5'-R(GP*CP*GP*UP*AP*CP*GP*C)-D(P*T)-3')" 'natural abundance' . . 2 $non-modified_complementary_strand . . 0.9 . . mM . . . . 18593 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18593 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 5'-r(CGCU*ACGC)dT-3' 5'-r(GCGUAGCG)dT-3' 1:1 ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "DNA/RNA (5'-R(CP*GP*CP*(UPV)*AP*CP*GP*C)-D(P*T)-3')" 'natural abundance' . . 1 $modified_strand . . 0.9 . . mM . . . . 18593 2 2 "DNA/RNA (5'-R(GP*CP*GP*UP*AP*CP*GP*C)-D(P*T)-3')" 'natural abundance' . . 2 $non-modified_complementary_strand . . 0.9 . . mM . . . . 18593 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18593 _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' 0 . M 18593 1 pH 6.7 . pH 18593 1 pressure 1 . atm 18593 1 temperature 293 . K 18593 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 18593 _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' 0 . M 18593 2 pH 6.7 . pH 18593 2 pressure 1 . atm 18593 2 temperature 283 . K 18593 2 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18593 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.25 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18593 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18593 1 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 18593 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18593 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18593 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 18593 1 2 spectrometer_2 Bruker Avance . 600 . . . 18593 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 18593 _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 DQF-COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18593 1 2 '2D 1H-31P HETCOR' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18593 1 3 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18593 1 4 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18593 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18593 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $X-PLOR_NIH _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18593 _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 water protons . . . . ppm 4.70 na direct 1 . . . . . . . . . 18593 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18593 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '2D 1H-1H NOESY' . . . 18593 1 4 '2D 1H-1H NOESY' . . . 18593 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 C H1' H 1 5.554 0 . 1 . . . A 1 C H1' . 18593 1 2 . 1 1 1 1 C H2' H 1 4.534 0 . 1 . . . A 1 C H2' . 18593 1 3 . 1 1 1 1 C H3' H 1 4.494 0 . 1 . . . A 1 C H3' . 18593 1 4 . 1 1 1 1 C H4' H 1 4.277 0 . 1 . . . A 1 C H4' . 18593 1 5 . 1 1 1 1 C H5 H 1 5.942 0 . 1 . . . A 1 C H5 . 18593 1 6 . 1 1 1 1 C H5' H 1 3.859 0 . 1 . . . A 1 C H5' . 18593 1 7 . 1 1 1 1 C H5'' H 1 3.989 0 . 1 . . . A 1 C H5'' . 18593 1 8 . 1 1 1 1 C H6 H 1 8.009 0 . 1 . . . A 1 C H6 . 18593 1 9 . 1 1 1 1 C H41 H 1 8.217 0 . 1 . . . A 1 C H41 . 18593 1 10 . 1 1 1 1 C H42 H 1 6.912 0 . 1 . . . A 1 C H42 . 18593 1 11 . 1 1 2 2 G H1 H 1 12.916 0 . 1 . . . A 2 G H1 . 18593 1 12 . 1 1 2 2 G H1' H 1 5.696 0 . 1 . . . A 2 G H1' . 18593 1 13 . 1 1 2 2 G H2' H 1 4.527 0 . 1 . . . A 2 G H2' . 18593 1 14 . 1 1 2 2 G H3' H 1 4.578 0 . 1 . . . A 2 G H3' . 18593 1 15 . 1 1 2 2 G H4' H 1 4.415 0 . 1 . . . A 2 G H4' . 18593 1 16 . 1 1 2 2 G H5' H 1 4.087 0 . 1 . . . A 2 G H5' . 18593 1 17 . 1 1 2 2 G H5'' H 1 4.429 0 . 1 . . . A 2 G H5'' . 18593 1 18 . 1 1 2 2 G H8 H 1 7.714 0 . 1 . . . A 2 G H8 . 18593 1 19 . 1 1 2 2 G H21 H 1 5.935 0 . 1 . . . A 2 G H21 . 18593 1 20 . 1 1 2 2 G H22 H 1 8.268 0 . 1 . . . A 2 G H22 . 18593 1 21 . 1 1 3 3 C H1' H 1 5.428 0 . 1 . . . A 3 C H1' . 18593 1 22 . 1 1 3 3 C H2' H 1 4.273 0 . 1 . . . A 3 C H2' . 18593 1 23 . 1 1 3 3 C H3' H 1 4.351 0 . 1 . . . A 3 C H3' . 18593 1 24 . 1 1 3 3 C H4' H 1 4.472 0 . 1 . . . A 3 C H4' . 18593 1 25 . 1 1 3 3 C H5 H 1 5.192 0 . 1 . . . A 3 C H5 . 18593 1 26 . 1 1 3 3 C H5' H 1 4.015 0 . 1 . . . A 3 C H5' . 18593 1 27 . 1 1 3 3 C H5'' H 1 4.474 0 . 1 . . . A 3 C H5'' . 18593 1 28 . 1 1 3 3 C H6 H 1 7.625 0 . 1 . . . A 3 C H6 . 18593 1 29 . 1 1 3 3 C H41 H 1 8.481 0 . 1 . . . A 3 C H41 . 18593 1 30 . 1 1 3 3 C H42 H 1 6.823 0 . 1 . . . A 3 C H42 . 18593 1 31 . 1 1 4 4 UPV H1' H 1 5.632 0 . 1 . . . A 4 UPV H1' . 18593 1 32 . 1 1 4 4 UPV H2' H 1 4.523 0 . 1 . . . A 4 UPV H2' . 18593 1 33 . 1 1 4 4 UPV H3' H 1 4.589 0 . 1 . . . A 4 UPV H3' . 18593 1 34 . 1 1 4 4 UPV H4' H 1 4.26 0 . 1 . . . A 4 UPV H4' . 18593 1 35 . 1 1 4 4 UPV H5 H 1 5.353 0 . 1 . . . A 4 UPV H5 . 18593 1 36 . 1 1 4 4 UPV H5' H 1 3.997 0 . 1 . . . A 4 UPV H5' . 18593 1 37 . 1 1 4 4 UPV H5'A H 1 4.465 0 . 1 . . . A 4 UPV H5'A . 18593 1 38 . 1 1 4 4 UPV H6 H 1 7.791 0 . 1 . . . A 4 UPV H6 . 18593 1 39 . 1 1 4 4 UPV HA H 1 5.424 0 . 1 . . . A 4 UPV HA . 18593 1 40 . 1 1 4 4 UPV HAA H 1 5.655 0 . 1 . . . A 4 UPV HAA . 18593 1 41 . 1 1 4 4 UPV HD1B H 1 1.206 0 . 1 . . . A 4 UPV HD1B . 18593 1 42 . 1 1 4 4 UPV HN3 H 1 13.124 0 . 1 . . . A 4 UPV HN3 . 18593 1 43 . 1 1 5 5 A H1' H 1 5.88 0 . 1 . . . A 5 A H1' . 18593 1 44 . 1 1 5 5 A H2 H 1 6.839 0 . 1 . . . A 5 A H2 . 18593 1 45 . 1 1 5 5 A H2' H 1 4.32 0 . 1 . . . A 5 A H2' . 18593 1 46 . 1 1 5 5 A H3' H 1 4.473 0 . 1 . . . A 5 A H3' . 18593 1 47 . 1 1 5 5 A H4' H 1 4.524 0 . 1 . . . A 5 A H4' . 18593 1 48 . 1 1 5 5 A H5' H 1 4.123 0 . 1 . . . A 5 A H5' . 18593 1 49 . 1 1 5 5 A H5'' H 1 4.355 0 . 1 . . . A 5 A H5'' . 18593 1 50 . 1 1 5 5 A H8 H 1 8.009 0 . 1 . . . A 5 A H8 . 18593 1 51 . 1 1 5 5 A H61 H 1 6.307 0 . 1 . . . A 5 A H61 . 18593 1 52 . 1 1 5 5 A H62 H 1 7.79 0 . 1 . . . A 5 A H62 . 18593 1 53 . 1 1 6 6 C H1' H 1 5.252 0 . 1 . . . A 6 C H1' . 18593 1 54 . 1 1 6 6 C H2' H 1 4.199 0 . 1 . . . A 6 C H2' . 18593 1 55 . 1 1 6 6 C H3' H 1 4.326 0 . 1 . . . A 6 C H3' . 18593 1 56 . 1 1 6 6 C H4' H 1 4.247 0 . 1 . . . A 6 C H4' . 18593 1 57 . 1 1 6 6 C H5 H 1 5.054 0 . 1 . . . A 6 C H5 . 18593 1 58 . 1 1 6 6 C H5' H 1 3.935 0 . 1 . . . A 6 C H5' . 18593 1 59 . 1 1 6 6 C H5'' H 1 4.385 0 . 1 . . . A 6 C H5'' . 18593 1 60 . 1 1 6 6 C H6 H 1 7.396 0 . 1 . . . A 6 C H6 . 18593 1 61 . 1 1 6 6 C H41 H 1 8.14 0 . 1 . . . A 6 C H41 . 18593 1 62 . 1 1 6 6 C H42 H 1 6.73 0 . 1 . . . A 6 C H42 . 18593 1 63 . 1 1 7 7 G H1 H 1 12.887 0 . 1 . . . A 7 G H1 . 18593 1 64 . 1 1 7 7 G H1' H 1 5.572 0 . 1 . . . A 7 G H1' . 18593 1 65 . 1 1 7 7 G H2' H 1 4.377 0 . 1 . . . A 7 G H2' . 18593 1 66 . 1 1 7 7 G H3' H 1 4.383 0 . 1 . . . A 7 G H3' . 18593 1 67 . 1 1 7 7 G H4' H 1 4.3 0 . 1 . . . A 7 G H4' . 18593 1 68 . 1 1 7 7 G H5' H 1 3.941 0 . 1 . . . A 7 G H5' . 18593 1 69 . 1 1 7 7 G H5'' H 1 3.936 0 . 1 . . . A 7 G H5'' . 18593 1 70 . 1 1 7 7 G H8 H 1 7.388 0 . 1 . . . A 7 G H8 . 18593 1 71 . 1 1 7 7 G H21 H 1 5.935 0 . 1 . . . A 7 G H21 . 18593 1 72 . 1 1 7 7 G H22 H 1 8.298 0 . 1 . . . A 7 G H22 . 18593 1 73 . 1 1 8 8 C H1' H 1 5.411 0 . 1 . . . A 8 C H1' . 18593 1 74 . 1 1 8 8 C H2' H 1 4.24 0 . 1 . . . A 8 C H2' . 18593 1 75 . 1 1 8 8 C H3' H 1 4.136 0 . 1 . . . A 8 C H3' . 18593 1 76 . 1 1 8 8 C H4' H 1 4.25 0 . 1 . . . A 8 C H4' . 18593 1 77 . 1 1 8 8 C H5 H 1 5.018 0 . 1 . . . A 8 C H5 . 18593 1 78 . 1 1 8 8 C H5' H 1 3.89 0 . 1 . . . A 8 C H5' . 18593 1 79 . 1 1 8 8 C H5'' H 1 4.356 0 . 1 . . . A 8 C H5'' . 18593 1 80 . 1 1 8 8 C H6 H 1 7.318 0 . 1 . . . A 8 C H6 . 18593 1 81 . 1 1 8 8 C H41 H 1 6.9 0 . 1 . . . A 8 C H41 . 18593 1 82 . 1 1 8 8 C H42 H 1 8.305 0 . 1 . . . A 8 C H42 . 18593 1 83 . 1 1 9 9 DT H1' H 1 5.877 0 . 1 . . . A 9 DT H1' . 18593 1 84 . 1 1 9 9 DT H2' H 1 1.901 0 . 1 . . . A 9 DT H2' . 18593 1 85 . 1 1 9 9 DT H2'' H 1 2.123 0 . 1 . . . A 9 DT H2'' . 18593 1 86 . 1 1 9 9 DT H3' H 1 4.267 0 . 1 . . . A 9 DT H3' . 18593 1 87 . 1 1 9 9 DT H4' H 1 3.837 0 . 1 . . . A 9 DT H4' . 18593 1 88 . 1 1 9 9 DT H5' H 1 3.886 0 . 1 . . . A 9 DT H5' . 18593 1 89 . 1 1 9 9 DT H5'' H 1 4.146 0 . 1 . . . A 9 DT H5'' . 18593 1 90 . 1 1 9 9 DT H6 H 1 7.483 0 . 1 . . . A 9 DT H6 . 18593 1 91 . 1 1 9 9 DT H71 H 1 1.486 0 . 1 . . . A 9 DT H71 . 18593 1 92 . 1 1 9 9 DT H72 H 1 1.486 0 . 1 . . . A 9 DT H72 . 18593 1 93 . 1 1 9 9 DT H73 H 1 1.486 0 . 1 . . . A 9 DT H73 . 18593 1 94 . 2 2 1 1 G H1 H 1 13.16 0 . 1 . . . . 10 G H1 . 18593 1 95 . 2 2 1 1 G H1' H 1 5.728 0 . 1 . . . . 10 G H1' . 18593 1 96 . 2 2 1 1 G H2' H 1 4.718 0 . 1 . . . . 10 G H2' . 18593 1 97 . 2 2 1 1 G H3' H 1 4.458 0 . 1 . . . . 10 G H3' . 18593 1 98 . 2 2 1 1 G H4' H 1 4.31 0 . 1 . . . . 10 G H4' . 18593 1 99 . 2 2 1 1 G H5' H 1 3.991 0 . 1 . . . . 10 G H5' . 18593 1 100 . 2 2 1 1 G H5'' H 1 3.832 0 . 1 . . . . 10 G H5'' . 18593 1 101 . 2 2 1 1 G H8 H 1 7.989 0 . 1 . . . . 10 G H8 . 18593 1 102 . 2 2 2 2 C H1' H 1 5.548 0 . 1 . . . . 11 C H1' . 18593 1 103 . 2 2 2 2 C H2' H 1 4.613 0 . 1 . . . . 11 C H2' . 18593 1 104 . 2 2 2 2 C H3' H 1 4.481 0 . 1 . . . . 11 C H3' . 18593 1 105 . 2 2 2 2 C H4' H 1 4.382 0 . 1 . . . . 11 C H4' . 18593 1 106 . 2 2 2 2 C H5 H 1 5.202 0 . 1 . . . . 11 C H5 . 18593 1 107 . 2 2 2 2 C H5' H 1 4.472 0 . 1 . . . . 11 C H5' . 18593 1 108 . 2 2 2 2 C H5'' H 1 4.079 0 . 1 . . . . 11 C H5'' . 18593 1 109 . 2 2 2 2 C H6 H 1 7.708 0 . 1 . . . . 11 C H6 . 18593 1 110 . 2 2 2 2 C H41 H 1 8.472 0 . 1 . . . . 11 C H41 . 18593 1 111 . 2 2 2 2 C H42 H 1 6.624 0 . 1 . . . . 11 C H42 . 18593 1 112 . 2 2 3 3 G H1 H 1 12.825 0 . 1 . . . . 12 G H1 . 18593 1 113 . 2 2 3 3 G H1' H 1 5.657 0 . 1 . . . . 12 G H1' . 18593 1 114 . 2 2 3 3 G H2' H 1 4.408 0 . 1 . . . . 12 G H2' . 18593 1 115 . 2 2 3 3 G H3' H 1 4.405 0 . 1 . . . . 12 G H3' . 18593 1 116 . 2 2 3 3 G H4' H 1 4.474 0 . 1 . . . . 12 G H4' . 18593 1 117 . 2 2 3 3 G H5' H 1 4.389 0 . 1 . . . . 12 G H5' . 18593 1 118 . 2 2 3 3 G H5'' H 1 4.038 0 . 1 . . . . 12 G H5'' . 18593 1 119 . 2 2 3 3 G H8 H 1 7.464 0 . 1 . . . . 12 G H8 . 18593 1 120 . 2 2 3 3 G H21 H 1 5.76 0 . 1 . . . . 12 G H21 . 18593 1 121 . 2 2 3 3 G H22 H 1 7.955 0 . 1 . . . . 12 G H22 . 18593 1 122 . 2 2 4 4 U H1' H 1 5.393 0 . 1 . . . . 13 U H1' . 18593 1 123 . 2 2 4 4 U H2' H 1 4.374 0 . 1 . . . . 13 U H2' . 18593 1 124 . 2 2 4 4 U H3 H 1 13.479 0 . 1 . . . . 13 U H3 . 18593 1 125 . 2 2 4 4 U H3' H 1 4.504 0 . 1 . . . . 13 U H3' . 18593 1 126 . 2 2 4 4 U H4' H 1 4.336 0 . 1 . . . . 13 U H4' . 18593 1 127 . 2 2 4 4 U H5 H 1 5.066 0 . 1 . . . . 13 U H5 . 18593 1 128 . 2 2 4 4 U H5' H 1 4.338 0 . 1 . . . . 13 U H5' . 18593 1 129 . 2 2 4 4 U H5'' H 1 4.01 0 . 1 . . . . 13 U H5'' . 18593 1 130 . 2 2 4 4 U H6 H 1 7.666 0 . 1 . . . . 13 U H6 . 18593 1 131 . 2 2 5 5 A H1' H 1 5.884 0 . 1 . . . . 14 A H1' . 18593 1 132 . 2 2 5 5 A H2 H 1 6.764 0 . 1 . . . . 14 A H2 . 18593 1 133 . 2 2 5 5 A H2' H 1 4.48 0 . 1 . . . . 14 A H2' . 18593 1 134 . 2 2 5 5 A H3' H 1 4.646 0 . 1 . . . . 14 A H3' . 18593 1 135 . 2 2 5 5 A H4' H 1 4.404 0 . 1 . . . . 14 A H4' . 18593 1 136 . 2 2 5 5 A H5' H 1 4.414 0 . 1 . . . . 14 A H5' . 18593 1 137 . 2 2 5 5 A H5'' H 1 4.062 0 . 1 . . . . 14 A H5'' . 18593 1 138 . 2 2 5 5 A H8 H 1 7.966 0 . 1 . . . . 14 A H8 . 18593 1 139 . 2 2 5 5 A H61 H 1 7.636 0 . 1 . . . . 14 A H61 . 18593 1 140 . 2 2 5 5 A H62 H 1 6.242 0 . 1 . . . . 14 A H62 . 18593 1 141 . 2 2 6 6 G H1 H 1 13.335 0 . 1 . . . . 15 G H1 . 18593 1 142 . 2 2 6 6 G H1' H 1 5.407 0 . 1 . . . . 15 G H1' . 18593 1 143 . 2 2 6 6 G H2' H 1 4.268 0 . 1 . . . . 15 G H2' . 18593 1 144 . 2 2 6 6 G H3' H 1 4.337 0 . 1 . . . . 15 G H3' . 18593 1 145 . 2 2 6 6 G H4' H 1 4.315 0 . 1 . . . . 15 G H4' . 18593 1 146 . 2 2 6 6 G H5' H 1 4.371 0 . 1 . . . . 15 G H5' . 18593 1 147 . 2 2 6 6 G H5'' H 1 3.969 0 . 1 . . . . 15 G H5'' . 18593 1 148 . 2 2 6 6 G H8 H 1 7.21 0 . 1 . . . . 15 G H8 . 18593 1 149 . 2 2 6 6 G H21 H 1 5.505 0 . 1 . . . . 15 G H21 . 18593 1 150 . 2 2 6 6 G H22 H 1 8.304 0 . 1 . . . . 15 G H22 . 18593 1 151 . 2 2 7 7 C H1' H 1 5.308 0 . 1 . . . . 16 C H1' . 18593 1 152 . 2 2 7 7 C H2' H 1 4.322 0 . 1 . . . . 16 C H2' . 18593 1 153 . 2 2 7 7 C H3' H 1 4.274 0 . 1 . . . . 16 C H3' . 18593 1 154 . 2 2 7 7 C H4' H 1 4.252 0 . 1 . . . . 16 C H4' . 18593 1 155 . 2 2 7 7 C H5 H 1 5.062 0 . 1 . . . . 16 C H5 . 18593 1 156 . 2 2 7 7 C H5' H 1 3.903 0 . 1 . . . . 16 C H5' . 18593 1 157 . 2 2 7 7 C H5'' H 1 3.918 0 . 1 . . . . 16 C H5'' . 18593 1 158 . 2 2 7 7 C H6 H 1 7.312 0 . 1 . . . . 16 C H6 . 18593 1 159 . 2 2 7 7 C H41 H 1 8.238 0 . 1 . . . . 16 C H41 . 18593 1 160 . 2 2 7 7 C H42 H 1 6.628 0 . 1 . . . . 16 C H42 . 18593 1 161 . 2 2 8 8 G H1' H 1 5.675 0 . 1 . . . . 17 G H1' . 18593 1 162 . 2 2 8 8 G H2' H 1 4.208 0 . 1 . . . . 17 G H2' . 18593 1 163 . 2 2 8 8 G H3' H 1 4.32 0 . 1 . . . . 17 G H3' . 18593 1 164 . 2 2 8 8 G H4' H 1 4.283 0 . 1 . . . . 17 G H4' . 18593 1 165 . 2 2 8 8 G H5' H 1 3.905 0 . 1 . . . . 17 G H5' . 18593 1 166 . 2 2 8 8 G H5'' H 1 3.914 0 . 1 . . . . 17 G H5'' . 18593 1 167 . 2 2 8 8 G H8 H 1 7.362 0 . 1 . . . . 17 G H8 . 18593 1 168 . 2 2 9 9 DT H1' H 1 5.966 0 . 1 . . . . 18 DT H1' . 18593 1 169 . 2 2 9 9 DT H2' H 1 1.952 0 . 1 . . . . 18 DT H2' . 18593 1 170 . 2 2 9 9 DT H2'' H 1 2.122 0 . 1 . . . . 18 DT H2'' . 18593 1 171 . 2 2 9 9 DT H3' H 1 4.286 0 . 1 . . . . 18 DT H3' . 18593 1 172 . 2 2 9 9 DT H4' H 1 3.903 0 . 1 . . . . 18 DT H4' . 18593 1 173 . 2 2 9 9 DT H5' H 1 4.165 0 . 1 . . . . 18 DT H5' . 18593 1 174 . 2 2 9 9 DT H5'' H 1 3.89 0 . 1 . . . . 18 DT H5'' . 18593 1 175 . 2 2 9 9 DT H6 H 1 7.357 0 . 1 . . . . 18 DT H6 . 18593 1 176 . 2 2 9 9 DT H71 H 1 1.296 0 . 1 . . . . 18 DT H71 . 18593 1 177 . 2 2 9 9 DT H72 H 1 1.296 0 . 1 . . . . 18 DT H71 . 18593 1 178 . 2 2 9 9 DT H73 H 1 1.296 0 . 1 . . . . 18 DT H71 . 18593 1 stop_ save_