data_52637 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52637 _Entry.Title ; Z-form DNA-RNA hybrid ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-10-09 _Entry.Accession_date 2024-10-09 _Entry.Last_release_date 2024-10-10 _Entry.Original_release_date 2024-10-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Shiyu Wang . . . . 52637 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52637 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 141 52637 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 . . 2024-11-11 . original BMRB . 52637 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52637 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Z-form DNA-RNA hybrid blocks DNA replication ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Shiyu Wang . . . . 52637 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52637 _Assembly.ID 1 _Assembly.Name 'Z-form DNA-RNA hybrid' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 chain' 1 $entity_1 . . yes native no no . . . 52637 1 2 'RNA chain' 2 $entity_2 . . yes native no no . . . 52637 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52637 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XGXAXGXG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 5MCX5MCA5MCX5MCG _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 . 5MC . 52637 1 2 . DG . 52637 1 3 . 5MC . 52637 1 4 . DA . 52637 1 5 . 5MC . 52637 1 6 . DG . 52637 1 7 . 5MC . 52637 1 8 . DG . 52637 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 . 5MC 1 1 52637 1 . DG 2 2 52637 1 . 5MC 3 3 52637 1 . DA 4 4 52637 1 . 5MC 5 5 52637 1 . DG 6 6 52637 1 . 5MC 7 7 52637 1 . DG 8 8 52637 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52637 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; CGCGUGCG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . C . 52637 2 2 . G . 52637 2 3 . C . 52637 2 4 . G . 52637 2 5 . U . 52637 2 6 . G . 52637 2 7 . C . 52637 2 8 . G . 52637 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 . C 1 1 52637 2 . G 2 2 52637 2 . C 3 3 52637 2 . G 4 4 52637 2 . U 5 5 52637 2 . G 6 6 52637 2 . C 7 7 52637 2 . G 8 8 52637 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52637 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52637 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52637 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52637 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 52637 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 52637 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_5MC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_5MC _Chem_comp.Entry_ID 52637 _Chem_comp.ID 5MC _Chem_comp.Provenance PDB _Chem_comp.Name 5-METHYLCYTIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code 5MC _Chem_comp.PDB_code 5MC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code 5MC _Chem_comp.Number_atoms_all 38 _Chem_comp.Number_atoms_nh 22 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID C _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 'C10 H16 N3 O8 P' _Chem_comp.Formula_weight 337.223 _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 1EVV _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 CC1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 52637 5MC CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52637 5MC CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N=C1N SMILES_CANONICAL CACTVS 3.341 52637 5MC CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N=C1N SMILES CACTVS 3.341 52637 5MC ; InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1 ; InChI InChI 1.03 52637 5MC NJQONZSFUKNYOY-JXOAFFINSA-N InChIKey InChI 1.03 52637 5MC O=C1N=C(N)C(=CN1C2OC(C(O)C2O)COP(=O)(O)O)C SMILES ACDLabs 10.04 52637 5MC 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 "5-methylcytidine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 52637 5MC '[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52637 5MC 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 N N . . . . 50.109 . -7.949 . 10.151 . 1.130 -0.100 -4.232 1 . 52637 5MC OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 48.717 . -7.449 . 10.362 . 1.708 1.219 -3.893 2 . 52637 5MC OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 51.024 . -8.102 . 11.312 . 2.287 -1.062 -4.803 3 . 52637 5MC OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . 50.001 . -9.367 . 9.401 . -0.013 0.085 -5.351 4 . 52637 5MC O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 50.830 . -6.988 . 9.102 . 0.487 -0.759 -2.912 5 . 52637 5MC C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 52.244 . -6.857 . 9.086 . -0.528 0.136 -2.455 6 . 52637 5MC C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 52.679 . -6.121 . 7.845 . -1.182 -0.434 -1.196 7 . 52637 5MC O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 51.896 . -6.566 . 6.703 . -0.206 -0.572 -0.140 8 . 52637 5MC C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 52.401 . -4.635 . 7.876 . -2.231 0.553 -0.637 9 . 52637 5MC O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 53.401 . -3.947 . 8.602 . -3.545 0.178 -1.056 10 . 52637 5MC C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 52.458 . -4.287 . 6.398 . -2.092 0.421 0.897 11 . 52637 5MC O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 53.767 . -4.152 . 5.882 . -3.317 -0.036 1.473 12 . 52637 5MC C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 51.743 . -5.489 . 5.790 . -0.974 -0.627 1.082 13 . 52637 5MC N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 50.312 . -5.198 . 5.627 . -0.131 -0.278 2.228 14 . 52637 5MC C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 49.938 . -4.219 . 4.708 . 0.505 0.906 2.255 15 . 52637 5MC O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 50.821 . -3.604 . 4.096 . 0.374 1.678 1.320 16 . 52637 5MC N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 48.631 . -3.956 . 4.514 . 1.277 1.249 3.285 17 . 52637 5MC C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 47.714 . -4.612 . 5.212 . 1.432 0.430 4.317 18 . 52637 5MC N4 N4 N4 N4 . N . . N 0 . . . 1 N N . . . . 46.430 . -4.333 . 4.969 . 2.231 0.794 5.375 19 . 52637 5MC C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 48.064 . -5.586 . 6.182 . 0.782 -0.821 4.318 20 . 52637 5MC C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 49.363 . -5.859 . 6.349 . 0.001 -1.155 3.263 21 . 52637 5MC CM5 CM5 CM5 CM5 . C . . N 0 . . . 1 N N . . . . 46.991 . -6.163 . 7.045 . 0.949 -1.769 5.477 22 . 52637 5MC HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 51.909 . -8.419 . 11.177 . 2.645 -0.632 -5.592 23 . 52637 5MC HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 50.886 . -9.684 . 9.266 . -0.362 -0.795 -5.542 24 . 52637 5MC H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . 52.629 . -6.375 . 10.014 . -1.281 0.258 -3.233 25 . 52637 5MC H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . 52.756 . -7.842 . 9.189 . -0.082 1.104 -2.226 26 . 52637 5MC H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 53.773 . -6.324 . 7.781 . -1.646 -1.396 -1.412 27 . 52637 5MC H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 51.441 . -4.358 . 8.372 . -2.005 1.570 -0.957 28 . 52637 5MC HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N Y . . . . 53.226 . -3.013 . 8.621 . -4.154 0.828 -0.679 29 . 52637 5MC H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 52.005 . -3.293 . 6.172 . -1.797 1.374 1.337 30 . 52637 5MC HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 N N . . . . 53.802 . -3.934 . 4.957 . -3.987 0.631 1.272 31 . 52637 5MC H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 52.170 . -5.734 . 4.789 . -1.403 -1.620 1.215 32 . 52637 5MC HN41 HN41 HN41 1HN4 . H . . N 0 . . . 0 N N . . . . 45.724 . -4.837 . 5.505 . 2.683 1.653 5.369 33 . 52637 5MC HN42 HN42 HN42 2HN4 . H . . N 0 . . . 0 N N . . . . 46.243 . -4.452 . 3.973 . 2.343 0.194 6.129 34 . 52637 5MC H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 49.651 . -6.630 . 7.082 . -0.509 -2.106 3.242 35 . 52637 5MC HM51 HM51 HM51 1HM5 . H . . N 0 . . . 0 N N . . . . 47.266 . -6.928 . 7.807 . 1.610 -1.322 6.220 36 . 52637 5MC HM52 HM52 HM52 2HM5 . H . . N 0 . . . 0 N N . . . . 46.449 . -5.329 . 7.551 . -0.023 -1.966 5.928 37 . 52637 5MC HM53 HM53 HM53 3HM5 . H . . N 0 . . . 0 N N . . . . 46.188 . -6.578 . 6.391 . 1.381 -2.705 5.122 38 . 52637 5MC 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 . DOUB P OP1 N N 1 . 52637 5MC 2 . SING P OP2 N N 2 . 52637 5MC 3 . SING P OP3 N N 3 . 52637 5MC 4 . SING P O5' N N 4 . 52637 5MC 5 . SING OP2 HOP2 N N 5 . 52637 5MC 6 . SING OP3 HOP3 N N 6 . 52637 5MC 7 . SING O5' C5' N N 7 . 52637 5MC 8 . SING C5' C4' N N 8 . 52637 5MC 9 . SING C5' H5' N N 9 . 52637 5MC 10 . SING C5' H5'' N N 10 . 52637 5MC 11 . SING C4' O4' N N 11 . 52637 5MC 12 . SING C4' C3' N N 12 . 52637 5MC 13 . SING C4' H4' N N 13 . 52637 5MC 14 . SING O4' C1' N N 14 . 52637 5MC 15 . SING C3' O3' N N 15 . 52637 5MC 16 . SING C3' C2' N N 16 . 52637 5MC 17 . SING C3' H3' N N 17 . 52637 5MC 18 . SING O3' HO3' N N 18 . 52637 5MC 19 . SING C2' O2' N N 19 . 52637 5MC 20 . SING C2' C1' N N 20 . 52637 5MC 21 . SING C2' H2' N N 21 . 52637 5MC 22 . SING O2' HO2' N N 22 . 52637 5MC 23 . SING C1' N1 N N 23 . 52637 5MC 24 . SING C1' H1' N N 24 . 52637 5MC 25 . SING N1 C2 N N 25 . 52637 5MC 26 . SING N1 C6 N N 26 . 52637 5MC 27 . DOUB C2 O2 N N 27 . 52637 5MC 28 . SING C2 N3 N N 28 . 52637 5MC 29 . DOUB N3 C4 N N 29 . 52637 5MC 30 . SING C4 N4 N N 30 . 52637 5MC 31 . SING C4 C5 N N 31 . 52637 5MC 32 . SING N4 HN41 N N 32 . 52637 5MC 33 . SING N4 HN42 N N 33 . 52637 5MC 34 . DOUB C5 C6 N N 34 . 52637 5MC 35 . SING C5 CM5 N N 35 . 52637 5MC 36 . SING C6 H6 N N 36 . 52637 5MC 37 . SING CM5 HM51 N N 37 . 52637 5MC 38 . SING CM5 HM52 N N 38 . 52637 5MC 39 . SING CM5 HM53 N N 39 . 52637 5MC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52637 _Sample.ID 1 _Sample.Name 'Z-form DNA-RNA hybrid' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 chain' 'natural abundance' . . 1 $entity_1 . . 5 . . mM . . . . 52637 1 2 'RNA chain' 'natural abundance' . . 2 $entity_2 . . 5 . . mM . . . . 52637 1 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 52637 1 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 52637 _Sample_condition_list.ID 1 _Sample_condition_list.Name Condition_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' 100 . mM 52637 1 pH 7.0 . pH 52637 1 pressure 1 . atm 52637 1 temperature 298 . K 52637 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52637 _Software.ID 1 _Software.Type . _Software.Name MestReNova _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52637 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52637 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'BRUKER AVANCE' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52637 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52637 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52637 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical shifts_1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 52637 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52637 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Assigned_chem_shift_list.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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 52637 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52637 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 5MC H1' H 1 5.72 0.08 . . . . . . . 1 5MC H1' . 52637 1 2 . 1 . 1 1 1 5MC H2' H 1 1.27 0.04 . . . . . . . 1 5MC H2' . 52637 1 3 . 1 . 1 1 1 5MC H2'' H 1 2.32 0.08 . . . . . . . 1 5MC H2'' . 52637 1 4 . 1 . 1 1 1 5MC H3' H 1 4.63 0.01 . . . . . . . 1 5MC H3' . 52637 1 5 . 1 . 1 1 1 5MC H4' H 1 3.41 0.06 . . . . . . . 1 5MC H4' . 52637 1 6 . 1 . 1 1 1 5MC H5' H 1 2.49 0.05 . . . . . . . 1 5MC H5' . 52637 1 7 . 1 . 1 1 1 5MC H5'' H 1 3.09 0.07 . . . . . . . 1 5MC H5'' . 52637 1 8 . 1 . 1 1 1 5MC H6 H 1 7.53 0.05 . . . . . . . 1 5MC H6 . 52637 1 9 . 1 . 1 2 2 DG H1 H 1 12.94 0.09 . . . . . . . 2 DG H1 . 52637 1 10 . 1 . 1 2 2 DG H1' H 1 5.79 0.012 . . . . . . . 2 DG H1' . 52637 1 11 . 1 . 1 2 2 DG H2' H 1 4.08 0.03 . . . . . . . 2 DG H2' . 52637 1 12 . 1 . 1 2 2 DG H3' H 1 4.74 0.01 . . . . . . . 2 DG H3' . 52637 1 13 . 1 . 1 2 2 DG H4' H 1 4.22 0.025 . . . . . . . 2 DG H4' . 52637 1 14 . 1 . 1 2 2 DG H5' H 1 4.00 0.039 . . . . . . . 2 DG H5' . 52637 1 15 . 1 . 1 2 2 DG H5'' H 1 4.05 0.024 . . . . . . . 2 DG H5'' . 52637 1 16 . 1 . 1 3 3 5MC H1' H 1 5.54 0.017 . . . . . . . 3 5MC H1' . 52637 1 17 . 1 . 1 3 3 5MC H2' H 1 1.46 0.018 . . . . . . . 3 5MC H2' . 52637 1 18 . 1 . 1 3 3 5MC H2'' H 1 2.48 0.043 . . . . . . . 3 5MC H2'' . 52637 1 19 . 1 . 1 3 3 5MC H3' H 1 4.69 0.075 . . . . . . . 3 5MC H3' . 52637 1 20 . 1 . 1 3 3 5MC H4' H 1 3.81 0.043 . . . . . . . 3 5MC H4' . 52637 1 21 . 1 . 1 3 3 5MC H5' H 1 2.52 0.027 . . . . . . . 3 5MC H5' . 52637 1 22 . 1 . 1 3 3 5MC H5'' H 1 3.41 0.036 . . . . . . . 3 5MC H5'' . 52637 1 23 . 1 . 1 3 3 5MC H6 H 1 7.13 0.074 . . . . . . . 3 5MC H6 . 52637 1 24 . 1 . 1 3 3 5MC H41 H 1 8.13 0.014 . . . . . . . 3 5MC H41 . 52637 1 25 . 1 . 1 3 3 5MC H42 H 1 6.39 0.058 . . . . . . . 3 5MC H42 . 52637 1 26 . 1 . 1 4 4 DA H1' H 1 5.56 0.085 . . . . . . . 4 DA H1' . 52637 1 27 . 1 . 1 4 4 DA H2 H 1 7.23 0.014 . . . . . . . 4 DA H2 . 52637 1 28 . 1 . 1 4 4 DA H2' H 1 5.08 0.058 . . . . . . . 4 DA H2' . 52637 1 29 . 1 . 1 4 4 DA H2'' H 1 3.10 0.043 . . . . . . . 4 DA H2'' . 52637 1 30 . 1 . 1 4 4 DA H3' H 1 4.66 0.018 . . . . . . . 4 DA H3' . 52637 1 31 . 1 . 1 4 4 DA H4' H 1 4.00 0.052 . . . . . . . 4 DA H4' . 52637 1 32 . 1 . 1 4 4 DA H5' H 1 3.62 0.036 . . . . . . . 4 DA H5' . 52637 1 33 . 1 . 1 4 4 DA H5'' H 1 3.72 0.037 . . . . . . . 4 DA H5'' . 52637 1 34 . 1 . 1 4 4 DA H8 H 1 7.06 0.075 . . . . . . . 4 DA H8 . 52637 1 35 . 1 . 1 5 5 5MC H1' H 1 5.80 0.059 . . . . . . . 5 5MC H1' . 52637 1 36 . 1 . 1 5 5 5MC H2' H 1 1.35 0.031 . . . . . . . 5 5MC H2' . 52637 1 37 . 1 . 1 5 5 5MC H2'' H 1 2.28 0.094 . . . . . . . 5 5MC H2'' . 52637 1 38 . 1 . 1 5 5 5MC H3' H 1 4.49 0.075 . . . . . . . 5 5MC H3' . 52637 1 39 . 1 . 1 5 5 5MC H4' H 1 3.97 0.024 . . . . . . . 5 5MC H4' . 52637 1 40 . 1 . 1 5 5 5MC H5' H 1 2.31 0.048 . . . . . . . 5 5MC H5' . 52637 1 41 . 1 . 1 5 5 5MC H5'' H 1 2.99 0.065 . . . . . . . 5 5MC H5'' . 52637 1 42 . 1 . 1 5 5 5MC H6 H 1 7.23 0.047 . . . . . . . 5 5MC H6 . 52637 1 43 . 1 . 1 5 5 5MC H41 H 1 8.24 0.042 . . . . . . . 5 5MC H41 . 52637 1 44 . 1 . 1 5 5 5MC H42 H 1 6.43 0.052 . . . . . . . 5 5MC H42 . 52637 1 45 . 1 . 1 6 6 DG H1 H 1 12.98 0.093 . . . . . . . 6 DG H1 . 52637 1 46 . 1 . 1 6 6 DG H1' H 1 5.76 0.055 . . . . . . . 6 DG H1' . 52637 1 47 . 1 . 1 6 6 DG H2' H 1 4.03 0.081 . . . . . . . 6 DG H2' . 52637 1 48 . 1 . 1 6 6 DG H3' H 1 4.74 0.076 . . . . . . . 6 DG H3' . 52637 1 49 . 1 . 1 6 6 DG H4' H 1 3.88 0.051 . . . . . . . 6 DG H4' . 52637 1 50 . 1 . 1 6 6 DG H5' H 1 3.79 0.027 . . . . . . . 6 DG H5' . 52637 1 51 . 1 . 1 6 6 DG H5'' H 1 3.96 0.093 . . . . . . . 6 DG H5'' . 52637 1 52 . 1 . 1 7 7 5MC H1' H 1 5.55 0.051 . . . . . . . 7 5MC H1' . 52637 1 53 . 1 . 1 7 7 5MC H2' H 1 1.59 0.041 . . . . . . . 7 5MC H2' . 52637 1 54 . 1 . 1 7 7 5MC H2'' H 1 2.44 0.008 . . . . . . . 7 5MC H2'' . 52637 1 55 . 1 . 1 7 7 5MC H3' H 1 4.94 0.064 . . . . . . . 7 5MC H3' . 52637 1 56 . 1 . 1 7 7 5MC H4' H 1 3.97 0.038 . . . . . . . 7 5MC H4' . 52637 1 57 . 1 . 1 7 7 5MC H5' H 1 3.01 0.025 . . . . . . . 7 5MC H5' . 52637 1 58 . 1 . 1 7 7 5MC H5'' H 1 3.41 0.062 . . . . . . . 7 5MC H5'' . 52637 1 59 . 1 . 1 7 7 5MC H6 H 1 6.91 0.019 . . . . . . . 7 5MC H6 . 52637 1 60 . 1 . 1 7 7 5MC H41 H 1 8.12 0.086 . . . . . . . 7 5MC H41 . 52637 1 61 . 1 . 1 7 7 5MC H42 H 1 6.47 0.070 . . . . . . . 7 5MC H42 . 52637 1 62 . 1 . 1 8 8 DG H1 H 1 12.76 0.074 . . . . . . . 8 DG H1 . 52637 1 63 . 1 . 1 8 8 DG H1' H 1 5.92 0.041 . . . . . . . 8 DG H1' . 52637 1 64 . 1 . 1 8 8 DG H2' H 1 2.65 0.057 . . . . . . . 8 DG H2' . 52637 1 65 . 1 . 1 8 8 DG H2'' H 1 2.65 0.025 . . . . . . . 8 DG H2'' . 52637 1 66 . 1 . 1 8 8 DG H3' H 1 4.68 0.063 . . . . . . . 8 DG H3' . 52637 1 67 . 1 . 1 8 8 DG H4' H 1 4.05 0.35 . . . . . . . 8 DG H4' . 52637 1 68 . 1 . 1 8 8 DG H5' H 1 3.65 0.023 . . . . . . . 8 DG H5' . 52637 1 69 . 1 . 1 8 8 DG H5'' H 1 3.96 0.045 . . . . . . . 8 DG H5'' . 52637 1 70 . 1 . 1 8 8 DG H8 H 1 7.99 0.039 . . . . . . . 8 DG H8 . 52637 1 71 . 1 . 1 8 8 DG H22 H 1 6.21 0.058 . . . . . . . 8 DG H22 . 52637 1 72 . 2 . 2 1 1 C H1' H 1 5.78 0.052 . . . . . . . 1 C H1' . 52637 1 73 . 2 . 2 1 1 C H2' H 1 3.98 0.069 . . . . . . . 1 C H2' . 52637 1 74 . 2 . 2 1 1 C H3' H 1 4.69 0.035 . . . . . . . 1 C H3' . 52637 1 75 . 2 . 2 1 1 C H4' H 1 3.84 0.037 . . . . . . . 1 C H4' . 52637 1 76 . 2 . 2 1 1 C H5 H 1 5.08 0.074 . . . . . . . 1 C H5 . 52637 1 77 . 2 . 2 1 1 C H5' H 1 3.71 0.027 . . . . . . . 1 C H5' . 52637 1 78 . 2 . 2 1 1 C H5'' H 1 3.39 0.046 . . . . . . . 1 C H5'' . 52637 1 79 . 2 . 2 1 1 C H6 H 1 7.06 0.014 . . . . . . . 1 C H6 . 52637 1 80 . 2 . 2 1 1 C H41 H 1 8.44 0.025 . . . . . . . 1 C H41 . 52637 1 81 . 2 . 2 1 1 C H42 H 1 6.51 0.041 . . . . . . . 1 C H42 . 52637 1 82 . 2 . 2 2 2 G H1 H 1 12.97 0.017 . . . . . . . 2 G H1 . 52637 1 83 . 2 . 2 2 2 G H1' H 1 5.73 0.062 . . . . . . . 2 G H1' . 52637 1 84 . 2 . 2 2 2 G H2' H 1 4.62 0.024 . . . . . . . 2 G H2' . 52637 1 85 . 2 . 2 2 2 G H3' H 1 5.44 0.096 . . . . . . . 2 G H3' . 52637 1 86 . 2 . 2 2 2 G H5' H 1 3.84 0.034 . . . . . . . 2 G H5' . 52637 1 87 . 2 . 2 2 2 G H5'' H 1 3.35 0.064 . . . . . . . 2 G H5'' . 52637 1 88 . 2 . 2 2 2 G H21 H 1 8.36 0.046 . . . . . . . 2 G H21 . 52637 1 89 . 2 . 2 2 2 G H22 H 1 6.41 0.027 . . . . . . . 2 G H22 . 52637 1 90 . 2 . 2 3 3 C H1' H 1 5.56 0.042 . . . . . . . 3 C H1' . 52637 1 91 . 2 . 2 3 3 C H2' H 1 4.04 0.043 . . . . . . . 3 C H2' . 52637 1 92 . 2 . 2 3 3 C H3' H 1 4.70 0.023 . . . . . . . 3 C H3' . 52637 1 93 . 2 . 2 3 3 C H4' H 1 4.29 0.048 . . . . . . . 3 C H4' . 52637 1 94 . 2 . 2 3 3 C H5 H 1 5.04 0.015 . . . . . . . 3 C H5 . 52637 1 95 . 2 . 2 3 3 C H5' H 1 3.77 0.080 . . . . . . . 3 C H5' . 52637 1 96 . 2 . 2 3 3 C H5'' H 1 3.42 0.077 . . . . . . . 3 C H5'' . 52637 1 97 . 2 . 2 3 3 C H6 H 1 7.13 0.057 . . . . . . . 3 C H6 . 52637 1 98 . 2 . 2 3 3 C H41 H 1 8.22 0.085 . . . . . . . 3 C H41 . 52637 1 99 . 2 . 2 3 3 C H42 H 1 6.71 0.030 . . . . . . . 3 C H42 . 52637 1 100 . 2 . 2 4 4 G H1 H 1 12.96 0.011 . . . . . . . 4 G H1 . 52637 1 101 . 2 . 2 4 4 G H1' H 1 6.20 0.032 . . . . . . . 4 G H1' . 52637 1 102 . 2 . 2 4 4 G H2' H 1 4.06 0.049 . . . . . . . 4 G H2' . 52637 1 103 . 2 . 2 4 4 G H3' H 1 5.06 0.075 . . . . . . . 4 G H3' . 52637 1 104 . 2 . 2 4 4 G H4' H 1 4.60 0.058 . . . . . . . 4 G H4' . 52637 1 105 . 2 . 2 4 4 G H5' H 1 3.79 0.017 . . . . . . . 4 G H5' . 52637 1 106 . 2 . 2 4 4 G H5'' H 1 3.69 0.067 . . . . . . . 4 G H5'' . 52637 1 107 . 2 . 2 5 5 U H1' H 1 5.68 0.032 . . . . . . . 5 U H1' . 52637 1 108 . 2 . 2 5 5 U H2' H 1 4.00 0.074 . . . . . . . 5 U H2' . 52637 1 109 . 2 . 2 5 5 U H3 H 1 12.94 0.093 . . . . . . . 5 U H3 . 52637 1 110 . 2 . 2 5 5 U H3' H 1 4.20 0.025 . . . . . . . 5 U H3' . 52637 1 111 . 2 . 2 5 5 U H4' H 1 4.02 0.047 . . . . . . . 5 U H4' . 52637 1 112 . 2 . 2 5 5 U H5 H 1 5.53 0.055 . . . . . . . 5 U H5 . 52637 1 113 . 2 . 2 5 5 U H5' H 1 3.82 0.063 . . . . . . . 5 U H5' . 52637 1 114 . 2 . 2 5 5 U H5'' H 1 3.41 0.017 . . . . . . . 5 U H5'' . 52637 1 115 . 2 . 2 5 5 U H6 H 1 7.53 0.041 . . . . . . . 5 U H6 . 52637 1 116 . 2 . 2 6 6 G H1 H 1 12.98 0.076 . . . . . . . 6 G H1 . 52637 1 117 . 2 . 2 6 6 G H1' H 1 5.68 0.014 . . . . . . . 6 G H1' . 52637 1 118 . 2 . 2 6 6 G H2' H 1 4.57 0.075 . . . . . . . 6 G H2' . 52637 1 119 . 2 . 2 6 6 G H3' H 1 5.13 0.085 . . . . . . . 6 G H3' . 52637 1 120 . 2 . 2 6 6 G H4' H 1 4.56 0.067 . . . . . . . 6 G H4' . 52637 1 121 . 2 . 2 6 6 G H5' H 1 3.69 0.082 . . . . . . . 6 G H5' . 52637 1 122 . 2 . 2 6 6 G H5'' H 1 3.42 0.040 . . . . . . . 6 G H5'' . 52637 1 123 . 2 . 2 7 7 C H1' H 1 5.84 0.056 . . . . . . . 7 C H1' . 52637 1 124 . 2 . 2 7 7 C H2' H 1 3.93 0.017 . . . . . . . 7 C H2' . 52637 1 125 . 2 . 2 7 7 C H3' H 1 4.56 0.080 . . . . . . . 7 C H3' . 52637 1 126 . 2 . 2 7 7 C H4' H 1 3.63 0.065 . . . . . . . 7 C H4' . 52637 1 127 . 2 . 2 7 7 C H5 H 1 5.04 0.039 . . . . . . . 7 C H5 . 52637 1 128 . 2 . 2 7 7 C H5' H 1 3.82 0.047 . . . . . . . 7 C H5' . 52637 1 129 . 2 . 2 7 7 C H5'' H 1 3.60 0.028 . . . . . . . 7 C H5'' . 52637 1 130 . 2 . 2 7 7 C H6 H 1 7.29 0.042 . . . . . . . 7 C H6 . 52637 1 131 . 2 . 2 7 7 C H41 H 1 8.24 0.057 . . . . . . . 7 C H41 . 52637 1 132 . 2 . 2 7 7 C H42 H 1 6.20 0.066 . . . . . . . 7 C H42 . 52637 1 133 . 2 . 2 8 8 G H1 H 1 12.90 0.037 . . . . . . . 8 G H1 . 52637 1 134 . 2 . 2 8 8 G H1' H 1 5.90 0.063 . . . . . . . 8 G H1' . 52637 1 135 . 2 . 2 8 8 G H2' H 1 4.22 0.027 . . . . . . . 8 G H2' . 52637 1 136 . 2 . 2 8 8 G H3' H 1 4.72 0.047 . . . . . . . 8 G H3' . 52637 1 137 . 2 . 2 8 8 G H4' H 1 4.12 0.058 . . . . . . . 8 G H4' . 52637 1 138 . 2 . 2 8 8 G H5' H 1 3.89 0.014 . . . . . . . 8 G H5' . 52637 1 139 . 2 . 2 8 8 G H5'' H 1 3.85 0.074 . . . . . . . 8 G H5'' . 52637 1 140 . 2 . 2 8 8 G H8 H 1 7.92 0.074 . . . . . . . 8 G H8 . 52637 1 141 . 2 . 2 8 8 G H22 H 1 6.43 0.063 . . . . . . . 8 G H22 . 52637 1 stop_ save_ ######################### # Other kinds of data # ######################### save_other_data_types_1 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_1 _Other_data_type_list.Entry_ID 52637 _Other_data_type_list.ID 1 _Other_data_type_list.Name 'NMR restraints_1' _Other_data_type_list.Definition restraints _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'NMR restraints of Z-form DNA-RNA hybrid duplex' _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; assign (resid 1 and name H5'') (resid 1 and name H4') 2.46 0.40 0.90 assign (resid 1 and name H5'') (resid 1 and name H3') 2.74 0.40 0.90 assign (resid 1 and name H5'') (resid 1 and name H2') 3.53 0.80 1.30 assign (resid 1 and name H5'') (resid 1 and name H2'') 4.97 1.30 1.50 assign (resid 1 and name H5'') (resid 1 and name H1') 4.99 1.30 1.50 assign (resid 1 and name H5'') (resid 1 and name H5) 6.42 1.50 1.50 assign (resid 1 and name H5'') (resid 1 and name H6) 4.22 0.80 1.30 assign (resid 1 and name H5'') (resid 2 and name H5'') 4.79 1.30 1.50 assign (resid 1 and name H5'') (resid 2 and name H5') 5.40 1.30 1.50 assign (resid 1 and name H5'') (resid 2 and name H4') 4.27 0.80 1.30 assign (resid 1 and name H5'') (resid 2 and name H3') 5.89 1.50 1.50 assign (resid 1 and name H5'') (resid 2 and name H2') 6.49 1.50 1.50 assign (resid 1 and name H5'') (resid 2 and name H2'') 6.13 1.50 1.50 assign (resid 1 and name H5'') (resid 2 and name H1') 4.52 1.30 1.50 assign (resid 1 and name H5'') (resid 2 and name H8) 4.91 1.30 1.50 assign (resid 1 and name H5') (resid 1 and name H4') 2.61 0.40 0.90 assign (resid 1 and name H5') (resid 1 and name H3') 3.79 0.80 1.30 assign (resid 1 and name H5') (resid 1 and name H2') 3.61 0.80 1.30 assign (resid 1 and name H5') (resid 1 and name H2'') 4.97 1.30 1.50 assign (resid 1 and name H5') (resid 1 and name H1') 4.46 0.80 1.30 assign (resid 1 and name H5') (resid 1 and name H5) 5.34 1.30 1.50 assign (resid 1 and name H5') (resid 1 and name H6) 3.17 0.40 0.90 assign (resid 1 and name H5') (resid 2 and name H5'') 4.94 1.30 1.50 assign (resid 1 and name H5') (resid 2 and name H5') 6.09 1.50 1.50 assign (resid 1 and name H5') (resid 2 and name H4') 4.82 1.30 1.50 assign (resid 1 and name H5') (resid 2 and name H3') 5.42 1.30 1.50 assign (resid 1 and name H5') (resid 2 and name H2') 5.68 1.50 1.50 assign (resid 1 and name H5') (resid 2 and name H2'') 5.75 1.50 1.50 assign (resid 1 and name H5') (resid 2 and name H1') 3.88 0.80 1.30 assign (resid 1 and name H5') (resid 2 and name H8) 3.72 0.80 1.30 assign (resid 1 and name H4') (resid 1 and name H3') 2.63 0.40 0.90 assign (resid 1 and name H4') (resid 1 and name H2') 3.56 0.80 1.30 assign (resid 1 and name H4') (resid 1 and name H2'') 3.90 0.80 1.30 assign (resid 1 and name H4') (resid 1 and name H1') 3.20 0.40 0.90 assign (resid 1 and name H4') (resid 1 and name H6) 3.99 0.80 1.30 assign (resid 1 and name H4') (resid 2 and name H5'') 2.43 0.40 0.90 assign (resid 1 and name H4') (resid 2 and name H5') 3.62 0.80 1.30 assign (resid 1 and name H4') (resid 2 and name H4') 2.97 0.40 0.90 assign (resid 1 and name H4') (resid 2 and name H3') 3.60 0.80 1.30 assign (resid 1 and name H4') (resid 2 and name H2') 4.71 1.30 1.50 assign (resid 1 and name H4') (resid 2 and name H2'') 4.72 1.30 1.50 assign (resid 1 and name H4') (resid 2 and name H1') 3.82 0.80 1.30 assign (resid 1 and name H4') (resid 2 and name H8) 4.67 1.30 1.50 assign (resid 1 and name H4') (resid 3 and name H2') 5.42 1.30 1.50 assign (resid 1 and name H3') (resid 1 and name H2') 2.45 0.40 0.90 assign (resid 1 and name H3') (resid 1 and name H2'') 2.76 0.40 0.90 assign (resid 1 and name H3') (resid 1 and name H1') 3.73 0.80 1.30 assign (resid 1 and name H3') (resid 1 and name H6) 4.58 1.30 1.50 assign (resid 1 and name H3') (resid 2 and name H5'') 3.98 0.80 1.30 assign (resid 1 and name H3') (resid 2 and name H5') 4.81 1.30 1.50 assign (resid 1 and name H3') (resid 2 and name H4') 4.71 1.30 1.50 assign (resid 1 and name H3') (resid 2 and name H3') 5.26 1.30 1.50 assign (resid 1 and name H3') (resid 2 and name H1') 5.58 1.50 1.50 assign (resid 1 and name H2') (resid 1 and name H1') 2.97 0.40 0.90 assign (resid 1 and name H2') (resid 1 and name H5) 4.48 0.80 1.30 assign (resid 1 and name H2') (resid 1 and name H6) 2.91 0.40 0.90 assign (resid 1 and name H2') (resid 2 and name H5'') 5.34 1.30 1.50 assign (resid 1 and name H2') (resid 2 and name H5') 6.69 1.50 1.50 assign (resid 1 and name H2'') (resid 1 and name H1') 2.34 0.40 0.90 assign (resid 1 and name H2'') (resid 1 and name H5) 5.35 1.30 1.50 assign (resid 1 and name H2'') (resid 1 and name H6) 4.02 0.80 1.30 assign (resid 1 and name H2'') (resid 2 and name H5'') 4.85 1.30 1.50 assign (resid 1 and name H2'') (resid 2 and name H5') 6.07 1.50 1.50 assign (resid 1 and name H1') (resid 1 and name H5) 5.36 1.30 1.50 assign (resid 1 and name H1') (resid 1 and name H6) 3.51 0.80 1.30 assign (resid 1 and name H1') (resid 2 and name H5'') 3.75 0.80 1.30 assign (resid 1 and name H1') (resid 2 and name H5') 5.34 1.30 1.50 assign (resid 1 and name H1') (resid 2 and name H4') 5.33 1.30 1.50 assign (resid 1 and name H1') (resid 2 and name H3') 4.95 1.30 1.50 assign (resid 1 and name H5) (resid 1 and name H6) 2.48 0.40 0.90 assign (resid 1 and name H5) (resid 11 and name H5) 4.16 0.80 1.30 assign (resid 2 and name H5'') (resid 2 and name H4') 2.90 0.40 0.90 assign (resid 2 and name H5'') (resid 2 and name H3') 2.42 0.40 0.90 assign (resid 2 and name H5'') (resid 2 and name H2') 4.58 1.30 1.50 assign (resid 2 and name H5'') (resid 2 and name H2'') 4.65 1.30 1.50 assign (resid 2 and name H5'') (resid 2 and name H1') 4.82 1.30 1.50 assign (resid 2 and name H5'') (resid 3 and name H3') 5.29 1.30 1.50 assign (resid 2 and name H5'') (resid 3 and name H2') 4.51 1.30 1.50 assign (resid 2 and name H5'') (resid 3 and name H2'') 5.41 1.30 1.50 assign (resid 2 and name H5'') (resid 3 and name H6) 5.73 1.50 1.50 assign (resid 2 and name H5') (resid 2 and name H4') 2.34 0.40 0.90 assign (resid 2 and name H5') (resid 2 and name H3') 3.02 0.40 0.90 assign (resid 2 and name H5') (resid 2 and name H2') 4.96 1.30 1.50 assign (resid 2 and name H5') (resid 2 and name H2'') 4.50 0.80 1.30 assign (resid 2 and name H5') (resid 2 and name H1') 5.20 1.30 1.50 assign (resid 2 and name H5') (resid 3 and name H3') 5.44 1.30 1.50 assign (resid 2 and name H5') (resid 3 and name H2') 5.17 1.30 1.50 assign (resid 2 and name H5') (resid 3 and name H2'') 6.31 1.50 1.50 assign (resid 2 and name H5') (resid 3 and name H6) 6.14 1.50 1.50 assign (resid 2 and name H4') (resid 2 and name H3') 2.88 0.40 0.90 assign (resid 2 and name H4') (resid 2 and name H2') 3.99 0.80 1.30 assign (resid 2 and name H4') (resid 2 and name H2'') 2.90 0.40 0.90 assign (resid 2 and name H4') (resid 2 and name H1') 3.28 0.40 0.90 assign (resid 2 and name H4') (resid 2 and name H8) 5.57 1.50 1.50 assign (resid 2 and name H4') (resid 3 and name H2') 5.42 1.30 1.50 assign (resid 2 and name H4') (resid 3 and name H6) 5.94 1.50 1.50 assign (resid 2 and name H3') (resid 2 and name H2') 2.43 0.40 0.90 assign (resid 2 and name H3') (resid 2 and name H2'') 3.04 0.40 0.90 assign (resid 2 and name H3') (resid 2 and name H1') 3.80 0.80 1.30 assign (resid 2 and name H3') (resid 2 and name H8) 5.78 1.50 1.50 assign (resid 2 and name H3') (resid 3 and name H5'') 5.06 1.30 1.50 assign (resid 2 and name H3') (resid 3 and name H5') 4.80 1.30 1.50 assign (resid 2 and name H3') (resid 3 and name H4') 5.59 1.50 1.50 assign (resid 2 and name H3') (resid 3 and name H3') 3.81 0.80 1.30 assign (resid 2 and name H3') (resid 3 and name H2') 2.86 0.40 0.90 assign (resid 2 and name H3') (resid 3 and name H2'') 4.27 0.80 1.30 assign (resid 2 and name H3') (resid 3 and name H1') 5.36 1.30 1.50 assign (resid 2 and name H3') (resid 3 and name H5) 5.03 1.30 1.50 assign (resid 2 and name H3') (resid 3 and name H6) 3.71 0.80 1.30 assign (resid 2 and name H2') (resid 2 and name H1') 2.89 0.40 0.90 assign (resid 2 and name H2') (resid 2 and name H8) 4.28 0.80 1.30 assign (resid 2 and name H2') (resid 3 and name H5'') 4.45 0.80 1.30 assign (resid 2 and name H2') (resid 3 and name H5') 5.27 1.30 1.50 assign (resid 2 and name H2') (resid 3 and name H3') 5.26 1.30 1.50 assign (resid 2 and name H2') (resid 3 and name H2') 3.73 0.80 1.30 assign (resid 2 and name H2') (resid 3 and name H2'') 5.25 1.30 1.50 assign (resid 2 and name H2') (resid 3 and name H1') 5.28 1.30 1.50 assign (resid 2 and name H2') (resid 3 and name H5) 3.49 0.40 0.90 assign (resid 2 and name H2') (resid 3 and name H6) 2.64 0.40 0.90 assign (resid 2 and name H2'') (resid 2 and name H1') 2.31 0.40 0.90 assign (resid 2 and name H2'') (resid 2 and name H8) 4.49 0.80 1.30 assign (resid 2 and name H2'') (resid 3 and name H5'') 5.16 1.30 1.50 assign (resid 2 and name H2'') (resid 3 and name H5') 5.81 1.50 1.50 assign (resid 2 and name H2'') (resid 3 and name H3') 6.14 1.50 1.50 assign (resid 2 and name H2'') (resid 3 and name H2') 5.06 1.30 1.50 assign (resid 2 and name H2'') (resid 3 and name H2'') 6.62 1.50 1.50 assign (resid 2 and name H2'') (resid 3 and name H5) 5.03 1.30 1.50 assign (resid 2 and name H2'') (resid 3 and name H6) 4.33 0.80 1.30 assign (resid 2 and name H1') (resid 2 and name H8) 2.46 0.40 0.90 assign (resid 2 and name H1') (resid 3 and name H2') 5.46 1.30 1.50 assign (resid 2 and name H1') (resid 3 and name H5) 4.91 1.30 1.50 assign (resid 2 and name H1') (resid 3 and name H6) 4.89 1.30 1.50 assign (resid 2 and name H8) (resid 3 and name H5) 4.59 1.30 1.50 assign (resid 2 and name H8) (resid 3 and name H6) 5.22 1.30 1.50 assign (resid 3 and name H5'') (resid 3 and name H4') 2.48 0.40 0.90 assign (resid 3 and name H5'') (resid 3 and name H3') 3.70 0.80 1.30 assign (resid 3 and name H5'') (resid 3 and name H2') 4.06 0.80 1.30 assign (resid 3 and name H5'') (resid 3 and name H2'') 5.15 1.30 1.50 assign (resid 3 and name H5'') (resid 3 and name H1') 4.47 0.80 1.30 assign (resid 3 and name H5'') (resid 3 and name H5) 6.02 1.50 1.50 assign (resid 3 and name H5'') (resid 3 and name H6) 3.36 0.40 0.90 assign (resid 3 and name H5'') (resid 4 and name H5'') 4.77 1.30 1.50 assign (resid 3 and name H5'') (resid 4 and name H5') 5.98 1.50 1.50 assign (resid 3 and name H5'') (resid 4 and name H4') 4.97 1.30 1.50 assign (resid 3 and name H5'') (resid 4 and name H3') 5.47 1.30 1.50 assign (resid 3 and name H5'') (resid 4 and name H2') 5.55 1.50 1.50 assign (resid 3 and name H5'') (resid 4 and name H2'') 5.79 1.50 1.50 assign (resid 3 and name H5'') (resid 4 and name H1') 3.89 0.80 1.30 assign (resid 3 and name H5') (resid 3 and name H4') 2.40 0.40 0.90 assign (resid 3 and name H5') (resid 3 and name H3') 2.47 0.40 0.90 assign (resid 3 and name H5') (resid 3 and name H2') 3.80 0.80 1.30 assign (resid 3 and name H5') (resid 3 and name H2'') 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(resid 7 and name H5'') 4.45 0.80 1.30 assign (resid 8 and name H2') (resid 7 and name H5') 5.27 1.30 1.50 assign (resid 8 and name H2') (resid 7 and name H3') 5.26 1.30 1.50 assign (resid 8 and name H2') (resid 7 and name H2') 3.73 0.80 1.30 assign (resid 8 and name H2') (resid 7 and name H2'') 5.25 1.30 1.50 assign (resid 8 and name H2') (resid 7 and name H1') 5.28 1.30 1.50 assign (resid 8 and name H2') (resid 7 and name H5) 3.49 0.40 0.90 assign (resid 8 and name H2') (resid 7 and name H6) 2.64 0.40 0.90 assign (resid 8 and name H2'') (resid 8 and name H1') 2.31 0.40 0.90 assign (resid 8 and name H2'') (resid 8 and name H8) 4.49 0.80 1.30 assign (resid 8 and name H2'') (resid 7 and name H5'') 5.16 1.30 1.50 assign (resid 8 and name H2'') (resid 7 and name H5') 5.81 1.50 1.50 assign (resid 8 and name H2'') (resid 7 and name H3') 6.14 1.50 1.50 assign (resid 8 and name H2'') (resid 7 and name H2') 5.06 1.30 1.50 assign (resid 8 and name H2'') (resid 7 and name H2'') 6.62 1.50 1.50 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0.98 0.98 assign (resid 1 and name H5') (resid 1 and name H1') 4.50 0.505 0.505 assign (resid 1 and name H5'') (resid 1 and name H1') 4.50 0.505 0.505 assign (resid 1 and name H5'') (resid 1 and name H2') 4.03 0.57 0.57 assign (resid 1 and name H5') (resid 1 and name H2') 4.09 0.58 0.58 assign (resid 1 and name H5') (resid 1 and name H3') 3.64 0.50 0.50 assign (resid 1 and name H5') (resid 1 and name H5) 4.81 0.509 0.509 assign (resid 1 and name H5'') (resid 1 and name H5) 5.05 0.73 0.73 assign (resid 1 and name H5'') (resid 1 and name H6) 4.13 0.500 0.500 assign (resid 1 and name H1') (resid 2 and name H3') 4.59 0.506 0.506 assign (resid 1 and name H1') (resid 2 and name H5') 4.49 0.504 0.504 assign (resid 1 and name H4') (resid 2 and name H1') 4.25 0.501 0.501 assign (resid 1 and name H4') (resid 2 and name H3') 4.08 0.58 0.58 assign (resid 1 and name H4') (resid 2 and name H8) 4.72 0.508 0.508 assign (resid 1 and name H5'') (resid 2 and name H1') 4.41 0.502 0.502 assign (resid 1 and 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(resid 3 and name H6) 3.44 0.50 0.50 assign (resid 3 and name H3') (resid 3 and name H1') 3.86 0.55 0.55 assign (resid 3 and name H3') (resid 3 and name H6) 4.14 0.500 0.500 assign (resid 3 and name H4') (resid 3 and name H6) 4.76 0.508 0.508 assign (resid 3 and name H5') (resid 3 and name H1') 4.88 0.70 0.70 assign (resid 3 and name H5') (resid 3 and name H2') 4.22 0.501 0.501 assign (resid 3 and name H5') (resid 3 and name H3') 3.71 0.54 0.54 assign (resid 3 and name H5') (resid 3 and name H6) 4.36 0.502 0.502 assign (resid 3 and name H5'') (resid 3 and name H6) 4.77 0.508 0.508 assign (resid 3 and name H1') (resid 4 and name H2') 4.55 0.505 0.505 assign (resid 3 and name H1') (resid 4 and name H3') 5.02 0.71 0.71 assign (resid 3 and name H1') (resid 4 and name H5'') 4.03 0.57 0.57 assign (resid 3 and name H4') (resid 4 and name H1') 4.34 0.502 0.502 assign (resid 3 and name H4') (resid 4 and name H3') 4.43 0.503 0.503 assign (resid 3 and name H4') (resid 4 and name H8) 4.80 0.509 0.509 assign (resid 3 and name H5') (resid 4 and name H3') 5.13 0.73 0.73 assign (resid 3 and name H5') (resid 4 and name H5'') 4.42 0.503 0.503 assign (resid 3 and name H5') (resid 4 and name H8) 4.54 0.504 0.504 assign (resid 3 and name H5'') (resid 4 and name H8) 4.86 0.509 0.509 assign (resid 4 and name H1') (resid 4 and name H8) 2.63 0.38 0.38 assign (resid 4 and name H2') (resid 4 and name H1') 3.21 0.46 0.46 assign (resid 4 and name H2') (resid 4 and name H8) 3.96 0.57 0.57 assign (resid 4 and name H3') (resid 4 and name H1') 3.94 0.56 0.56 assign (resid 4 and name H3') (resid 4 and name H2') 2.91 0.90 0.90 assign (resid 4 and name H4') (resid 4 and name H2') 3.89 0.56 0.56 assign (resid 4 and name H5'') (resid 4 and name H1') 4.00 0.57 0.57 assign (resid 4 and name H1') (resid 5 and name H5) 4.08 0.58 0.58 assign (resid 4 and name H2') (resid 5 and name H5') 4.83 0.509 0.509 assign (resid 4 and name H3') (resid 5 and name H3') 4.45 0.503 0.503 assign (resid 4 and name H3') (resid 5 and name H5) 4.04 0.58 0.58 assign (resid 4 and name H3') (resid 5 and name H5'') 4.48 0.504 0.504 assign (resid 4 and name H4') (resid 5 and name H5') 5.56 0.80 0.80 assign (resid 4 and name H5') (resid 5 and name H5') 5.90 0.84 0.84 assign (resid 4 and name H5'') (resid 5 and name H6) 4.48 0.504 0.504 assign (resid 4 and name H5') (resid 5 and name H6) 4.90 0.70 0.70 assign (resid 4 and name H8) (resid 5 and name H5) 4.62 0.506 0.506 assign (resid 5 and name H1') (resid 5 and name H6) 3.85 0.55 0.55 assign (resid 5 and name H2') (resid 5 and name H1') 3.56 0.51 0.51 assign (resid 5 and name H2') (resid 5 and name H5) 4.23 0.501 0.501 assign (resid 5 and name H3') (resid 5 and name H1') 3.99 0.57 0.57 assign (resid 5 and name H3') (resid 5 and name H2') 2.74 0.73 0.73 assign (resid 5 and name H3') (resid 5 and name H6) 4.02 0.57 0.57 assign (resid 5 and name H4') (resid 5 and name H1') 3.62 0.50 0.50 assign (resid 5 and name H4') (resid 5 and name H6) 4.22 0.500 0.500 assign (resid 5 and name H5') (resid 5 and name H1') 4.63 0.506 0.506 assign (resid 5 and name H5'') (resid 5 and name H1') 4.81 0.509 0.509 assign (resid 5 and name H5') (resid 5 and name H2') 4.34 0.502 0.502 assign (resid 5 and name H5') (resid 5 and name H3') 3.67 0.50 0.50 assign (resid 5 and name H1') (resid 6 and name H3') 4.80 0.509 0.509 assign (resid 5 and name H3') (resid 6 and name H4') 4.72 0.508 0.508 assign (resid 5 and name H4') (resid 6 and name H1') 4.00 0.58 0.58 assign (resid 5 and name H4') (resid 6 and name H3') 4.01 0.57 0.57 assign (resid 5 and name H5'') (resid 6 and name H1') 3.65 0.50 0.50 assign (resid 5 and name H5') (resid 6 and name H3') 4.83 0.70 0.70 assign (resid 5 and name H5') (resid 6 and name H5'') 4.82 0.509 0.509 assign (resid 5 and name H5') (resid 6 and name H5') 5.02 0.71 0.71 assign (resid 5 and name H5') (resid 6 and name H8) 4.57 0.505 0.505 assign (resid 5 and name H5'') (resid 6 and name H8) 4.98 0.72 0.72 assign (resid 5 and name H6) (resid 6 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name H5'') (resid 7 and name H2') 4.03 0.57 0.57 assign (resid 7 and name H5') (resid 7 and name H2') 4.09 0.58 0.58 assign (resid 7 and name H5') (resid 7 and name H3') 3.64 0.50 0.50 assign (resid 7 and name H5') (resid 7 and name H5) 4.81 0.509 0.509 assign (resid 7 and name H5'') (resid 7 and name H5) 5.05 0.73 0.73 assign (resid 7 and name H5'') (resid 7 and name H6) 4.13 0.500 0.500 assign (resid 7 and name H1') (resid 8 and name H3') 4.59 0.506 0.506 assign (resid 7 and name H1') (resid 8 and name H5') 4.49 0.504 0.504 assign (resid 7 and name H4') (resid 8 and name H1') 4.25 0.501 0.501 assign (resid 7 and name H4') (resid 8 and name H3') 4.08 0.58 0.58 assign (resid 7 and name H4') (resid 8 and name H8) 4.72 0.508 0.508 assign (resid 7 and name H5'') (resid 8 and name H1') 4.41 0.502 0.502 assign (resid 7 and name H5') (resid 8 and name H1') 4.44 0.503 0.503 assign (resid 7 and name H5'') (resid 8 and name H4') 5.15 0.74 0.74 assign (resid 7 and name H5') (resid 8 and name H4') 5.53 0.79 0.79 assign (resid 7 and name H5'') (resid 8 and name H5') 5.03 0.72 0.72 assign (resid 7 and name H5') (resid 8 and name H5') 5.04 0.72 0.72 assign (resid 7 and name H5') (resid 8 and name H8) 4.33 0.502 0.502 assign (resid 7 and name H5'') (resid 8 and name H8) 4.52 0.504 0.504 assign (resid 7 and name H6) (resid 8 and name H3') 5.05 0.72 0.72 assign (resid 7 and name H6) (resid 8 and name H8) 4.43 0.503 0.503 assign (resid 8 and name H1') (resid 8 and name H8) 2.60 0.37 0.37 assign (resid 8 and name H2') (resid 8 and name H1') 3.13 0.45 0.45 assign (resid 8 and name H2') (resid 8 and name H8) 3.84 0.55 0.55 assign (resid 8 and name H3') (resid 8 and name H1') 3.58 0.51 0.51 assign (resid 8 and name H4') (resid 8 and name H2') 3.87 0.55 0.55 assign (resid 8 and name H4') (resid 8 and name H3') 3.72 0.50 0.50 assign (resid 8 and name H4') (resid 8 and name H8) 4.58 0.506 0.506 assign (resid 8 and name H5') (resid 8 and name H1') 4.19 0.59 0.59 assign (resid 8 and name H1') (resid 7 and name H6) 4.30 0.502 0.502 assign (resid 8 and name H2') (resid 7 and name H2') 4.05 0.58 0.58 assign (resid 8 and name H2') (resid 7 and name H4') 5.94 0.85 0.85 assign (resid 8 and name H2') (resid 7 and name H5') 4.58 0.506 0.506 assign (resid 8 and name H3') (resid 7 and name H2') 3.62 0.51 0.51 assign (resid 8 and name H3') (resid 7 and name H3') 4.22 0.501 0.501 assign (resid 8 and name H3') (resid 7 and name H5'') 4.53 0.504 0.504 assign (resid 8 and name H3') (resid 7 and name H5') 4.80 0.509 0.509 assign (resid 8 and name H4') (resid 7 and name H6) 4.49 0.504 0.504 assign (resid 8 and name H5'') (resid 7 and name H6) 4.96 0.71 0.71 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 1 '2D 1H-1H NOESY' . . . 52637 1 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 1 $software_1 . . 52637 1 stop_ save_