data_51337 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51337 _Entry.Title ; 5caC-containing dsDNA 12mers at three pH conditions ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-02-22 _Entry.Accession_date 2022-02-22 _Entry.Last_release_date 2022-02-22 _Entry.Original_release_date 2022-02-22 _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 'Romeo Cosimo Arrigo' Dubini . . . 0000-0001-6045-271X 51337 2 Eva Korytiakova . . . . 51337 3 Thea Schinkel . . . 0000-0002-1891-2660 51337 4 Pia Heinrichs . . . 0000-0002-3128-6676 51337 5 Thomas Carell . . . . 51337 6 Petra Rovo . . . 0000-0001-8729-7326 51337 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 51337 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 34 51337 '15N chemical shifts' 15 51337 '1H chemical shifts' 248 51337 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-06-01 2022-02-22 update BMRB 'update entry citation' 51337 1 . . 2022-02-28 2022-02-22 original author 'original release' 51337 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51337 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35637781 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H NMR Chemical Exchange Techniques Reveal Local and Global Effects of Oxidized Cytosine Derivatives ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Phys. Chem. Au.' _Citation.Journal_name_full 'ACS Physical Chemistry Au' _Citation.Journal_volume 2 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2694-2445 _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 237 _Citation.Page_last 246 _Citation.Year 2022 _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 'Romeo Cosimo Arrigo' Dubini . . . . 51337 1 2 Eva Korytiakova . . . . 51337 1 3 Thea Schinkel . . . . 51337 1 4 Pia Heinrichs . . . . 51337 1 5 Thomas Carell . . . . 51337 1 6 Petra Rovo . . . . 51337 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51337 _Assembly.ID 1 _Assembly.Name '5caC-modified 12mer dsDNA' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 '5caC dsDNA' 1 $entity_1 . . yes native no no . . . 51337 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51337 _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 ; GCGATXGATCGC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _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 'X stands for 5caC; and the corresponding PDB ligand ID is 1CC.' _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 . DG . 51337 1 2 . DC . 51337 1 3 . DG . 51337 1 4 . DA . 51337 1 5 . DT . 51337 1 6 . 1CC . 51337 1 7 . DG . 51337 1 8 . DA . 51337 1 9 . DT . 51337 1 10 . DC . 51337 1 11 . DG . 51337 1 12 . DC . 51337 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 . DG 1 1 51337 1 . DC 2 2 51337 1 . DG 3 3 51337 1 . DA 4 4 51337 1 . DT 5 5 51337 1 . 1CC 6 6 51337 1 . DG 7 7 51337 1 . DA 8 8 51337 1 . DT 9 9 51337 1 . DC 10 10 51337 1 . DG 11 11 51337 1 . DC 12 12 51337 1 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 51337 _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 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 51337 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 51337 _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' . . . . . . . . . . . . . . . . 51337 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1CC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1CC _Chem_comp.Entry_ID 51337 _Chem_comp.ID 1CC _Chem_comp.Provenance PDB _Chem_comp.Name "5-carboxy-2'-deoxycytidine monophosphate" _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 1CC _Chem_comp.PDB_code 1CC _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 . _Chem_comp.Three_letter_code 1CC _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 23 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H14N3O9P/c11-8-4(9(15)16)2-13(10(17)12-8)7-1-5(14)6(22-7)3-21-23(18,19)20/h2,5-7,14H,1,3H2,(H,15,16)(H2,11,12,17)(H2,18,19,20)/t5-,6+,7+/m0/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 DC _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 H14 N3 O9 P' _Chem_comp.Formula_weight 351.207 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3UO7 _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 C1C(C(OC1N2C=C(C(=NC2=O)N)C(=O)O)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 51337 1CC C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)C(=O)O)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 51337 1CC ; InChI=1S/C10H14N3O9P/c11-8-4(9(15)16)2-13(10(17)12-8)7-1-5(14)6(22-7)3-21-23(18,19)20/h2,5-7,14H,1,3H2,(H,15,16)(H2,11,12,17)(H2,18,19,20)/t5-,6+,7+/m0/s1 ; InChI InChI 1.03 51337 1CC NC1=NC(=O)N(C=C1C(O)=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 SMILES_CANONICAL CACTVS 3.370 51337 1CC NC1=NC(=O)N(C=C1C(O)=O)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 SMILES CACTVS 3.370 51337 1CC O=C(O)C=1C(=NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O)N SMILES ACDLabs 12.01 51337 1CC WEUNVGZSKGOUOC-RRKCRQDMSA-N InChIKey InChI 1.03 51337 1CC 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 '4-azanyl-2-oxidanylidene-1-[(2R,4S,5R)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidine-5-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 51337 1CC "5-carboxy-2'-deoxycytidine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 51337 1CC 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 . . . . 33.005 . 55.703 . -3.065 . 4.735 1.130 0.305 1 . 51337 1CC OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 N N . . . . 32.147 . 56.000 . -4.432 . 5.879 0.231 0.030 2 . 51337 1CC OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 N N . . . . 34.621 . 55.561 . -3.307 . 4.466 2.064 -0.978 3 . 51337 1CC O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 32.576 . 56.540 . -1.649 . 3.423 0.249 0.612 4 . 51337 1CC C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 32.770 . 57.942 . -1.541 . 2.928 -0.748 -0.284 5 . 51337 1CC C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 32.022 . 58.447 . -0.313 . 1.673 -1.391 0.312 6 . 51337 1CC C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 30.603 . 57.952 . -0.374 . 1.169 -2.532 -0.600 7 . 51337 1CC C2' C2' C2' C2' . C . . N 0 . . . 1 N N . . . . 29.937 . 58.954 . -1.298 . -0.370 -2.427 -0.517 8 . 51337 1CC C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 30.728 . 60.217 . -1.043 . -0.614 -1.235 0.435 9 . 51337 1CC O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 31.922 . 59.867 . -0.347 . 0.589 -0.438 0.348 10 . 51337 1CC N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 31.046 . 60.996 . -2.240 . -1.774 -0.459 -0.007 11 . 51337 1CC C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 31.939 . 60.621 . -3.169 . -2.872 -0.406 0.775 12 . 51337 1CC C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 32.226 . 61.439 . -4.261 . -3.964 0.330 0.349 13 . 51337 1CC C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 31.585 . 62.665 . -4.369 . -3.867 1.020 -0.942 14 . 51337 1CC N4 N4 N4 N4 . N . . N 0 . . . 1 N N . . . . 31.810 . 63.513 . -5.401 . -4.916 1.766 -1.418 15 . 51337 1CC N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 30.700 . 63.041 . -3.420 . -2.746 0.909 -1.641 16 . 51337 1CC C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 30.417 . 62.245 . -2.358 . -1.723 0.192 -1.180 17 . 51337 1CC O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 29.592 . 62.599 . -1.474 . -0.709 0.114 -1.852 18 . 51337 1CC C21 C21 C21 C21 . C . . N 0 . . . 1 N N . . . . 33.204 . 60.963 . -5.305 . -5.184 0.418 1.166 19 . 51337 1CC O22 O22 O22 O22 . O . . N 0 . . . 1 N N . . . . 33.606 . 61.760 . -6.202 . -5.285 -0.242 2.181 20 . 51337 1CC O23 O23 O23 O23 . O . . N 0 . . . 1 N N . . . . 33.556 . 59.747 . -5.255 . -6.191 1.232 0.789 21 . 51337 1CC O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 30.070 . 58.025 . 0.958 . 1.612 -3.799 -0.108 22 . 51337 1CC HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 1 N N . . . . 34.815 . 55.676 . -4.230 . 3.729 2.680 -0.869 23 . 51337 1CC H5'' H5'' H5'' H5'' . H . . N 0 . . . 1 N N . . . . 33.843 . 58.160 . -1.436 . 2.680 -0.287 -1.240 24 . 51337 1CC H5' H5' H5' H5' . H . . N 0 . . . 1 N N . . . . 32.381 . 58.440 . -2.442 . 3.690 -1.512 -0.436 25 . 51337 1CC H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 32.515 . 58.095 . 0.605 . 1.881 -1.769 1.313 26 . 51337 1CC H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 30.552 . 56.935 . -0.790 . 1.510 -2.381 -1.625 27 . 51337 1CC H2'' H2'' H2'' H2'' . H . . N 0 . . . 1 N N . . . . 28.877 . 59.090 . -1.038 . -0.791 -2.222 -1.501 28 . 51337 1CC H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 30.019 . 58.640 . -2.349 . -0.794 -3.341 -0.101 29 . 51337 1CC H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 30.119 . 60.852 . -0.383 . -0.759 -1.589 1.456 30 . 51337 1CC H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 32.443 . 59.671 . -3.069 . -2.899 -0.930 1.719 31 . 51337 1CC H42 H42 H42 H42 . H . . N 0 . . . 1 N N . . . . 31.327 . 64.388 . -5.444 . -5.701 1.905 -0.866 32 . 51337 1CC H41 H41 H41 H41 . H . . N 0 . . . 1 N N . . . . 32.459 . 63.264 . -6.120 . -4.873 2.154 -2.306 33 . 51337 1CC H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 34.145 . 59.557 . -5.976 . -6.973 1.256 1.357 34 . 51337 1CC HO3' HO3' HO3' HO3' . H . . N 0 . . . 1 N N . . . . 30.507 . 57.387 . 1.510 . 1.324 -4.551 -0.643 35 . 51337 1CC OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 N Y . . . . . . . . . . 5.072 2.053 1.580 36 . 51337 1CC HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 1 N N . . . . . . . . . . 5.853 2.612 1.465 37 . 51337 1CC 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 O22 C21 N N 1 . 51337 1CC 2 . SING N4 C4 N N 2 . 51337 1CC 3 . SING C21 O23 N N 3 . 51337 1CC 4 . SING C21 C5 N N 4 . 51337 1CC 5 . DOUB OP1 P N N 5 . 51337 1CC 6 . SING C4 C5 N N 6 . 51337 1CC 7 . DOUB C4 N3 N N 7 . 51337 1CC 8 . DOUB C5 C6 N N 8 . 51337 1CC 9 . SING N3 C2 N N 9 . 51337 1CC 10 . SING OP2 P N N 10 . 51337 1CC 11 . SING C6 N1 N N 11 . 51337 1CC 12 . SING P O5' N N 12 . 51337 1CC 13 . SING C2 N1 N N 13 . 51337 1CC 14 . DOUB C2 O2 N N 14 . 51337 1CC 15 . SING N1 C1' N N 15 . 51337 1CC 16 . SING O5' C5' N N 16 . 51337 1CC 17 . SING C5' C4' N N 17 . 51337 1CC 18 . SING C2' C1' N N 18 . 51337 1CC 19 . SING C2' C3' N N 19 . 51337 1CC 20 . SING C1' O4' N N 20 . 51337 1CC 21 . SING C3' C4' N N 21 . 51337 1CC 22 . SING C3' O3' N N 22 . 51337 1CC 23 . SING O4' C4' N N 23 . 51337 1CC 24 . SING OP2 HOP2 N N 24 . 51337 1CC 25 . SING C5' H5'' N N 25 . 51337 1CC 26 . SING C5' H5' N N 26 . 51337 1CC 27 . SING C4' H4' N N 27 . 51337 1CC 28 . SING C3' H3' N N 28 . 51337 1CC 29 . SING C2' H2'' N N 29 . 51337 1CC 30 . SING C2' H2' N N 30 . 51337 1CC 31 . SING C1' H1' N N 31 . 51337 1CC 32 . SING C6 H6 N N 32 . 51337 1CC 33 . SING N4 H42 N N 33 . 51337 1CC 34 . SING N4 H41 N N 34 . 51337 1CC 35 . SING O23 H5 N N 35 . 51337 1CC 36 . SING O3' HO3' N N 36 . 51337 1CC 37 . SING P OP3 N N 37 . 51337 1CC 38 . SING OP3 HOP3 N N 38 . 51337 1CC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51337 _Sample.ID 1 _Sample.Name '5caC-modified 12mer dsDNA' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 '5caC-modified 12mer dsDNA' 'natural abundance' . . 1 $entity_1 . . 0.66 . . mM . . . . 51337 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 51337 _Sample_condition_list.ID 1 _Sample_condition_list.Name '5caC-modified 12mer dsDNA' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . pH 51337 1 pressure 1 . atm 51337 1 temperature 310 . K 51337 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 51337 _Sample_condition_list.ID 2 _Sample_condition_list.Name '5caC-modified 12mer dsDNA' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.8 . pH 51337 2 pressure 1 . atm 51337 2 temperature 310 . K 51337 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 51337 _Sample_condition_list.ID 3 _Sample_condition_list.Name '5caC-modified 12mer dsDNA' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.7 . pH 51337 3 pressure 1 . atm 51337 3 temperature 310 . K 51337 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51337 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 3.11 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51337 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 51337 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 51337 _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-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51337 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51337 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51337 1 4 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51337 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51337 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51337 1 7 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51337 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51337 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51337 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 51337 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51337 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51337 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51337 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 51337 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '5caC-containing 12mer dsDNA pH 7.0' _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-13C HSQC' . . . 51337 1 2 '2D 1H-15N HSQC' . . . 51337 1 3 '2D 1H-1H NOESY' . . . 51337 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 . . 51337 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 DG H1' H 1 5.969 0.001 . 1 . . . . . 1 G H1' . 51337 1 2 . 1 . 1 1 1 DG H2' H 1 2.565 0.001 . 1 . . . . . 1 G H2' . 51337 1 3 . 1 . 1 1 1 DG H2'' H 1 2.757 0.001 . 1 . . . . . 1 G H2'' . 51337 1 4 . 1 . 1 1 1 DG H3' H 1 4.836 0.002 . 1 . . . . . 1 G H3' . 51337 1 5 . 1 . 1 1 1 DG H5' H 1 3.704 0.000 . 1 . . . . . 1 G H5' . 51337 1 6 . 1 . 1 1 1 DG H8 H 1 7.934 0.001 . 1 . . . . . 1 G H8 . 51337 1 7 . 1 . 1 1 1 DG C8 C 13 136.175 0.000 . 1 . . . . . 1 G C8 . 51337 1 8 . 1 . 1 2 2 DC H1' H 1 5.673 0.001 . 1 . . . . . 2 C H1' . 51337 1 9 . 1 . 1 2 2 DC H2' H 1 2.027 0.001 . 1 . . . . . 2 C H2' . 51337 1 10 . 1 . 1 2 2 DC H2'' H 1 2.393 0.003 . 1 . . . . . 2 C H2'' . 51337 1 11 . 1 . 1 2 2 DC H3' H 1 4.848 0.001 . 1 . . . . . 2 C H3' . 51337 1 12 . 1 . 1 2 2 DC H5 H 1 5.381 0.001 . 1 . . . . . 2 C H5 . 51337 1 13 . 1 . 1 2 2 DC H6 H 1 7.365 0.000 . 1 . . . . . 2 C H6 . 51337 1 14 . 1 . 1 2 2 DC H41 H 1 8.421 0.000 . 1 . . . . . 2 C H41 . 51337 1 15 . 1 . 1 2 2 DC H42 H 1 6.439 0.000 . 1 . . . . . 2 C H42 . 51337 1 16 . 1 . 1 2 2 DC C6 C 13 140.163 0.000 . 1 . . . . . 2 C C6 . 51337 1 17 . 1 . 1 3 3 DG H1 H 1 12.717 0.002 . 1 . . . . . 3 G H1 . 51337 1 18 . 1 . 1 3 3 DG H1' H 1 5.646 0.003 . 1 . . . . . 3 G H1' . 51337 1 19 . 1 . 1 3 3 DG H2' H 1 2.693 0.000 . 1 . . . . . 3 G H2' . 51337 1 20 . 1 . 1 3 3 DG H2'' H 1 2.813 0.001 . 1 . . . . . 3 G H2'' . 51337 1 21 . 1 . 1 3 3 DG H3' H 1 5.011 0.000 . 1 . . . . . 3 G H3' . 51337 1 22 . 1 . 1 3 3 DG H8 H 1 7.876 0.001 . 1 . . . . . 3 G H8 . 51337 1 23 . 1 . 1 3 3 DG C8 C 13 135.606 0.000 . 1 . . . . . 3 G C8 . 51337 1 24 . 1 . 1 3 3 DG N1 N 15 147.219 0.000 . 1 . . . . . 3 G N1 . 51337 1 25 . 1 . 1 4 4 DA H1' H 1 6.228 0.002 . 1 . . . . . 4 A H1' . 51337 1 26 . 1 . 1 4 4 DA H2 H 1 7.774 0.001 . 1 . . . . . 4 A H2 . 51337 1 27 . 1 . 1 4 4 DA H2' H 1 2.567 0.000 . 1 . . . . . 4 A H2' . 51337 1 28 . 1 . 1 4 4 DA H2'' H 1 2.926 0.001 . 1 . . . . . 4 A H2'' . 51337 1 29 . 1 . 1 4 4 DA H3' H 1 5.007 0.001 . 1 . . . . . 4 A H3' . 51337 1 30 . 1 . 1 4 4 DA H8 H 1 8.159 0.001 . 1 . . . . . 4 A H8 . 51337 1 31 . 1 . 1 4 4 DA C8 C 13 138.596 0.000 . 1 . . . . . 4 A C8 . 51337 1 32 . 1 . 1 5 5 DT H1' H 1 5.845 0.005 . 1 . . . . . 5 T H1' . 51337 1 33 . 1 . 1 5 5 DT H2' H 1 1.926 0.001 . 1 . . . . . 5 T H2' . 51337 1 34 . 1 . 1 5 5 DT H2'' H 1 2.466 0.004 . 1 . . . . . 5 T H2'' . 51337 1 35 . 1 . 1 5 5 DT H3 H 1 13.360 0.003 . 1 . . . . . 5 T H3 . 51337 1 36 . 1 . 1 5 5 DT H3' H 1 4.837 0.000 . 1 . . . . . 5 T H3' . 51337 1 37 . 1 . 1 5 5 DT H6 H 1 6.860 0.000 . 1 . . . . . 5 T H6 . 51337 1 38 . 1 . 1 5 5 DT H71 H 1 1.296 0.000 . 1 . . . . . 5 T H71 . 51337 1 39 . 1 . 1 5 5 DT H72 H 1 1.296 0.000 . 1 . . . . . 5 T H72 . 51337 1 40 . 1 . 1 5 5 DT H73 H 1 1.296 0.000 . 1 . . . . . 5 T H73 . 51337 1 41 . 1 . 1 5 5 DT C6 C 13 135.260 0.000 . 1 . . . . . 5 T C6 . 51337 1 42 . 1 . 1 5 5 DT N3 N 15 158.771 0.000 . 1 . . . . . 5 T N3 . 51337 1 43 . 1 . 1 6 6 1CC H1' H 1 5.537 0.001 . 1 . . . . . 6 caC H1' . 51337 1 44 . 1 . 1 6 6 1CC H2' H 1 2.024 0.002 . 1 . . . . . 6 caC H2' . 51337 1 45 . 1 . 1 6 6 1CC H2'' H 1 2.373 0.001 . 1 . . . . . 6 caC H2'' . 51337 1 46 . 1 . 1 6 6 1CC H3' H 1 4.811 0.001 . 1 . . . . . 6 caC H3' . 51337 1 47 . 1 . 1 6 6 1CC H6 H 1 7.949 0.003 . 1 . . . . . 6 caC H6 . 51337 1 48 . 1 . 1 6 6 1CC H41 H 1 8.785 0.000 . 1 . . . . . 6 caC H41 . 51337 1 49 . 1 . 1 6 6 1CC H42 H 1 8.581 0.001 . 1 . . . . . 6 caC H42 . 51337 1 50 . 1 . 1 7 7 DG H1 H 1 12.437 0.000 . 1 . . . . . 7 G H1 . 51337 1 51 . 1 . 1 7 7 DG H1' H 1 5.644 0.001 . 1 . . . . . 7 G H1' . 51337 1 52 . 1 . 1 7 7 DG H2' H 1 2.675 0.002 . 1 . . . . . 7 G H2' . 51337 1 53 . 1 . 1 7 7 DG H2'' H 1 2.777 0.001 . 1 . . . . . 7 G H2'' . 51337 1 54 . 1 . 1 7 7 DG H3' H 1 4.987 0.000 . 1 . . . . . 7 G H3' . 51337 1 55 . 1 . 1 7 7 DG H8 H 1 7.854 0.003 . 1 . . . . . 7 G H8 . 51337 1 56 . 1 . 1 7 7 DG C8 C 13 135.782 0.000 . 1 . . . . . 7 G C8 . 51337 1 57 . 1 . 1 7 7 DG N1 N 15 146.746 0.000 . 1 . . . . . 7 G N1 . 51337 1 58 . 1 . 1 8 8 DA H1' H 1 6.199 0.001 . 1 . . . . . 8 A H1' . 51337 1 59 . 1 . 1 8 8 DA H2 H 1 7.754 0.000 . 1 . . . . . 8 A H2 . 51337 1 60 . 1 . 1 8 8 DA H2' H 1 2.558 0.001 . 1 . . . . . 8 A H2' . 51337 1 61 . 1 . 1 8 8 DA H2'' H 1 2.886 0.000 . 1 . . . . . 8 A H2'' . 51337 1 62 . 1 . 1 8 8 DA H3' H 1 4.968 0.001 . 1 . . . . . 8 A H3' . 51337 1 63 . 1 . 1 8 8 DA H8 H 1 8.090 0.000 . 1 . . . . . 8 A H8 . 51337 1 64 . 1 . 1 8 8 DA C8 C 13 138.302 0.000 . 1 . . . . . 8 A C8 . 51337 1 65 . 1 . 1 9 9 DT H1' H 1 5.892 0.001 . 1 . . . . . 9 T H1' . 51337 1 66 . 1 . 1 9 9 DT H2' H 1 2.022 0.001 . 1 . . . . . 9 T H2' . 51337 1 67 . 1 . 1 9 9 DT H2'' H 1 2.426 0.000 . 1 . . . . . 9 T H2'' . 51337 1 68 . 1 . 1 9 9 DT H3 H 1 13.498 0.003 . 1 . . . . . 9 T H3 . 51337 1 69 . 1 . 1 9 9 DT H3' H 1 4.829 0.001 . 1 . . . . . 9 T H3' . 51337 1 70 . 1 . 1 9 9 DT H6 H 1 7.131 0.000 . 1 . . . . . 9 T H6 . 51337 1 71 . 1 . 1 9 9 DT H71 H 1 1.306 0.000 . 1 . . . . . 9 T H71 . 51337 1 72 . 1 . 1 9 9 DT H72 H 1 1.306 0.000 . 1 . . . . . 9 T H72 . 51337 1 73 . 1 . 1 9 9 DT H73 H 1 1.306 0.000 . 1 . . . . . 9 T H73 . 51337 1 74 . 1 . 1 9 9 DT C6 C 13 135.760 0.000 . 1 . . . . . 9 T C6 . 51337 1 75 . 1 . 1 9 9 DT N3 N 15 158.918 0.000 . 1 . . . . . 9 T N3 . 51337 1 76 . 1 . 1 10 10 DC H1' H 1 5.695 0.001 . 1 . . . . . 10 C H1' . 51337 1 77 . 1 . 1 10 10 DC H2' H 1 2.011 0.002 . 1 . . . . . 10 C H2' . 51337 1 78 . 1 . 1 10 10 DC H2'' H 1 2.381 0.001 . 1 . . . . . 10 C H2'' . 51337 1 79 . 1 . 1 10 10 DC H3' H 1 4.826 0.002 . 1 . . . . . 10 C H3' . 51337 1 80 . 1 . 1 10 10 DC H5 H 1 5.587 0.000 . 1 . . . . . 10 C H5 . 51337 1 81 . 1 . 1 10 10 DC H6 H 1 7.417 0.001 . 1 . . . . . 10 C H6 . 51337 1 82 . 1 . 1 10 10 DC H41 H 1 8.386 0.000 . 1 . . . . . 10 C H41 . 51337 1 83 . 1 . 1 10 10 DC H42 H 1 6.699 0.000 . 1 . . . . . 10 C H42 . 51337 1 84 . 1 . 1 10 10 DC C6 C 13 140.901 0.000 . 1 . . . . . 10 C C6 . 51337 1 85 . 1 . 1 11 11 DG H1 H 1 13.009 0.001 . 1 . . . . . 11 G H1 . 51337 1 86 . 1 . 1 11 11 DG H1' H 1 5.945 0.000 . 1 . . . . . 11 G H1' . 51337 1 87 . 1 . 1 11 11 DG H2' H 1 2.604 0.000 . 1 . . . . . 11 G H2' . 51337 1 88 . 1 . 1 11 11 DG H2'' H 1 2.721 0.002 . 1 . . . . . 11 G H2'' . 51337 1 89 . 1 . 1 11 11 DG H3' H 1 4.967 0.000 . 1 . . . . . 11 G H3' . 51337 1 90 . 1 . 1 11 11 DG H8 H 1 7.896 0.000 . 1 . . . . . 11 G H8 . 51337 1 91 . 1 . 1 11 11 DG C8 C 13 135.652 0.000 . 1 . . . . . 11 G C8 . 51337 1 92 . 1 . 1 11 11 DG N1 N 15 147.442 0.000 . 1 . . . . . 11 G N1 . 51337 1 93 . 1 . 1 12 12 DC H1' H 1 6.185 0.000 . 1 . . . . . 12 C H1' . 51337 1 94 . 1 . 1 12 12 DC H2' H 1 2.152 0.000 . 1 . . . . . 12 C H2' . 51337 1 95 . 1 . 1 12 12 DC H2'' H 1 2.179 0.000 . 1 . . . . . 12 C H2'' . 51337 1 96 . 1 . 1 12 12 DC H3' H 1 4.492 0.001 . 1 . . . . . 12 C H3' . 51337 1 97 . 1 . 1 12 12 DC H5 H 1 5.523 0.000 . 1 . . . . . 12 C H5 . 51337 1 98 . 1 . 1 12 12 DC H6 H 1 7.460 0.001 . 1 . . . . . 12 C H6 . 51337 1 99 . 1 . 1 12 12 DC C6 C 13 140.623 0.000 . 1 . . . . . 12 C C6 . 51337 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51337 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name '5caC-containing 12mer dsDNA pH 5.8' _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 4 '2D 1H-13C HSQC' . . . 51337 2 5 '2D 1H-15N HSQC' . . . 51337 2 6 '2D 1H-1H NOESY' . . . 51337 2 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 . . 51337 2 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 DG H1' H 1 5.969 0.001 . 1 . . . . . 1 G H1' . 51337 2 2 . 1 . 1 1 1 DG H2' H 1 2.563 0.001 . 1 . . . . . 1 G H2' . 51337 2 3 . 1 . 1 1 1 DG H2'' H 1 2.745 0.002 . 1 . . . . . 1 G H2'' . 51337 2 4 . 1 . 1 1 1 DG H3' H 1 4.832 0.003 . 1 . . . . . 1 G H3' . 51337 2 5 . 1 . 1 1 1 DG H5' H 1 3.700 0.000 . 1 . . . . . 1 G H5' . 51337 2 6 . 1 . 1 1 1 DG H8 H 1 7.928 0.000 . 1 . . . . . 1 G H8 . 51337 2 7 . 1 . 1 1 1 DG C8 C 13 136.266 0.000 . 1 . . . . . 1 G C8 . 51337 2 8 . 1 . 1 2 2 DC H1' H 1 5.664 0.003 . 1 . . . . . 2 C H1' . 51337 2 9 . 1 . 1 2 2 DC H2' H 1 2.029 0.001 . 1 . . . . . 2 C H2' . 51337 2 10 . 1 . 1 2 2 DC H2'' H 1 2.390 0.001 . 1 . . . . . 2 C H2'' . 51337 2 11 . 1 . 1 2 2 DC H3' H 1 4.845 0.000 . 1 . . . . . 2 C H3' . 51337 2 12 . 1 . 1 2 2 DC H5 H 1 5.393 0.000 . 1 . . . . . 2 C H5 . 51337 2 13 . 1 . 1 2 2 DC H6 H 1 7.368 0.001 . 1 . . . . . 2 C H6 . 51337 2 14 . 1 . 1 2 2 DC H41 H 1 8.420 0.001 . 1 . . . . . 2 C H41 . 51337 2 15 . 1 . 1 2 2 DC H42 H 1 6.464 0.001 . 1 . . . . . 2 C H42 . 51337 2 16 . 1 . 1 2 2 DC C6 C 13 140.221 0.000 . 1 . . . . . 2 C C6 . 51337 2 17 . 1 . 1 3 3 DG H1 H 1 12.712 0.003 . 1 . . . . . 3 G H1 . 51337 2 18 . 1 . 1 3 3 DG H1' H 1 5.646 0.002 . 1 . . . . . 3 G H1' . 51337 2 19 . 1 . 1 3 3 DG H2' H 1 2.696 0.001 . 1 . . . . . 3 G H2' . 51337 2 20 . 1 . 1 3 3 DG H2'' H 1 2.808 0.001 . 1 . . . . . 3 G H2'' . 51337 2 21 . 1 . 1 3 3 DG H3' H 1 5.010 0.000 . 1 . . . . . 3 G H3' . 51337 2 22 . 1 . 1 3 3 DG H8 H 1 7.876 0.006 . 1 . . . . . 3 G H8 . 51337 2 23 . 1 . 1 3 3 DG C8 C 13 135.640 0.000 . 1 . . . . . 3 G C8 . 51337 2 24 . 1 . 1 3 3 DG N1 N 15 147.226 0.000 . 1 . . . . . 3 G N1 . 51337 2 25 . 1 . 1 4 4 DA H1' H 1 6.228 0.000 . 1 . . . . . 4 A H1' . 51337 2 26 . 1 . 1 4 4 DA H2 H 1 7.774 0.000 . 1 . . . . . 4 A H2 . 51337 2 27 . 1 . 1 4 4 DA H2' H 1 2.580 0.000 . 1 . . . . . 4 A H2' . 51337 2 28 . 1 . 1 4 4 DA H2'' H 1 2.922 0.001 . 1 . . . . . 4 A H2'' . 51337 2 29 . 1 . 1 4 4 DA H3' H 1 4.996 0.001 . 1 . . . . . 4 A H3' . 51337 2 30 . 1 . 1 4 4 DA H8 H 1 8.152 0.001 . 1 . . . . . 4 A H8 . 51337 2 31 . 1 . 1 4 4 DA C8 C 13 138.595 0.000 . 1 . . . . . 4 A C8 . 51337 2 32 . 1 . 1 5 5 DT H1' H 1 5.849 0.001 . 1 . . . . . 5 T H1' . 51337 2 33 . 1 . 1 5 5 DT H2' H 1 1.941 0.001 . 1 . . . . . 5 T H2' . 51337 2 34 . 1 . 1 5 5 DT H2'' H 1 2.476 0.001 . 1 . . . . . 5 T H2'' . 51337 2 35 . 1 . 1 5 5 DT H3 H 1 13.364 0.002 . 1 . . . . . 5 T H3 . 51337 2 36 . 1 . 1 5 5 DT H3' H 1 4.831 0.001 . 1 . . . . . 5 T H3' . 51337 2 37 . 1 . 1 5 5 DT H6 H 1 6.881 0.001 . 1 . . . . . 5 T H6 . 51337 2 38 . 1 . 1 5 5 DT H71 H 1 1.291 0.000 . 1 . . . . . 5 T H71 . 51337 2 39 . 1 . 1 5 5 DT H72 H 1 1.291 0.000 . 1 . . . . . 5 T H72 . 51337 2 40 . 1 . 1 5 5 DT H73 H 1 1.291 0.000 . 1 . . . . . 5 T H73 . 51337 2 41 . 1 . 1 5 5 DT C6 C 13 135.282 0.000 . 1 . . . . . 5 T C6 . 51337 2 42 . 1 . 1 5 5 DT N3 N 15 158.821 0.000 . 1 . . . . . 5 T N3 . 51337 2 43 . 1 . 1 6 6 1CC H1' H 1 5.559 0.001 . 1 . . . . . 6 caC H1' . 51337 2 44 . 1 . 1 6 6 1CC H2' H 1 2.025 0.000 . 1 . . . . . 6 caC H2' . 51337 2 45 . 1 . 1 6 6 1CC H2'' H 1 2.380 0.001 . 1 . . . . . 6 caC H2'' . 51337 2 46 . 1 . 1 6 6 1CC H3' H 1 4.808 0.001 . 1 . . . . . 6 caC H3' . 51337 2 47 . 1 . 1 6 6 1CC H6 H 1 7.990 0.002 . 1 . . . . . 6 caC H6 . 51337 2 48 . 1 . 1 6 6 1CC H41 H 1 8.835 0.000 . 1 . . . . . 6 caC H41 . 51337 2 49 . 1 . 1 6 6 1CC H42 H 1 8.436 0.001 . 1 . . . . . 6 caC H42 . 51337 2 50 . 1 . 1 7 7 DG H1 H 1 12.381 0.003 . 1 . . . . . 7 G H1 . 51337 2 51 . 1 . 1 7 7 DG H1' H 1 5.672 0.001 . 1 . . . . . 7 G H1' . 51337 2 52 . 1 . 1 7 7 DG H2' H 1 2.676 0.002 . 1 . . . . . 7 G H2' . 51337 2 53 . 1 . 1 7 7 DG H2'' H 1 2.787 0.000 . 1 . . . . . 7 G H2'' . 51337 2 54 . 1 . 1 7 7 DG H3' H 1 4.982 0.000 . 1 . . . . . 7 G H3' . 51337 2 55 . 1 . 1 7 7 DG H8 H 1 7.859 0.005 . 1 . . . . . 7 G H8 . 51337 2 56 . 1 . 1 7 7 DG C8 C 13 135.768 0.000 . 1 . . . . . 7 G C8 . 51337 2 57 . 1 . 1 7 7 DG N1 N 15 146.584 0.000 . 1 . . . . . 7 G N1 . 51337 2 58 . 1 . 1 8 8 DA H1' H 1 6.192 0.000 . 1 . . . . . 8 A H1' . 51337 2 59 . 1 . 1 8 8 DA H2 H 1 7.742 0.000 . 1 . . . . . 8 A H2 . 51337 2 60 . 1 . 1 8 8 DA H2' H 1 2.544 0.000 . 1 . . . . . 8 A H2' . 51337 2 61 . 1 . 1 8 8 DA H2'' H 1 2.878 0.001 . 1 . . . . . 8 A H2'' . 51337 2 62 . 1 . 1 8 8 DA H3' H 1 4.956 0.000 . 1 . . . . . 8 A H3' . 51337 2 63 . 1 . 1 8 8 DA H8 H 1 8.062 0.001 . 1 . . . . . 8 A H8 . 51337 2 64 . 1 . 1 8 8 DA C8 C 13 138.277 0.000 . 1 . . . . . 8 A C8 . 51337 2 65 . 1 . 1 9 9 DT H1' H 1 5.894 0.000 . 1 . . . . . 9 T H1' . 51337 2 66 . 1 . 1 9 9 DT H2' H 1 2.021 0.000 . 1 . . . . . 9 T H2' . 51337 2 67 . 1 . 1 9 9 DT H2'' H 1 2.424 0.001 . 1 . . . . . 9 T H2'' . 51337 2 68 . 1 . 1 9 9 DT H3 H 1 13.499 0.003 . 1 . . . . . 9 T H3 . 51337 2 69 . 1 . 1 9 9 DT H3' H 1 4.829 0.000 . 1 . . . . . 9 T H3' . 51337 2 70 . 1 . 1 9 9 DT H6 H 1 7.135 0.000 . 1 . . . . . 9 T H6 . 51337 2 71 . 1 . 1 9 9 DT H71 H 1 1.298 0.000 . 1 . . . . . 9 T H71 . 51337 2 72 . 1 . 1 9 9 DT H72 H 1 1.298 0.000 . 1 . . . . . 9 T H72 . 51337 2 73 . 1 . 1 9 9 DT H73 H 1 1.298 0.000 . 1 . . . . . 9 T H73 . 51337 2 74 . 1 . 1 9 9 DT C6 C 13 135.807 0.000 . 1 . . . . . 9 T C6 . 51337 2 75 . 1 . 1 9 9 DT N3 N 15 158.913 0.000 . 1 . . . . . 9 T N3 . 51337 2 76 . 1 . 1 10 10 DC H1' H 1 5.692 0.001 . 1 . . . . . 10 C H1' . 51337 2 77 . 1 . 1 10 10 DC H2' H 1 2.011 0.001 . 1 . . . . . 10 C H2' . 51337 2 78 . 1 . 1 10 10 DC H2'' H 1 2.378 0.001 . 1 . . . . . 10 C H2'' . 51337 2 79 . 1 . 1 10 10 DC H3' H 1 4.827 0.000 . 1 . . . . . 10 C H3' . 51337 2 80 . 1 . 1 10 10 DC H5 H 1 5.587 0.001 . 1 . . . . . 10 C H5 . 51337 2 81 . 1 . 1 10 10 DC H6 H 1 7.419 0.001 . 1 . . . . . 10 C H6 . 51337 2 82 . 1 . 1 10 10 DC H41 H 1 8.382 0.000 . 1 . . . . . 10 C H41 . 51337 2 83 . 1 . 1 10 10 DC H42 H 1 6.708 0.001 . 1 . . . . . 10 C H42 . 51337 2 84 . 1 . 1 10 10 DC C6 C 13 140.934 0.000 . 1 . . . . . 10 C C6 . 51337 2 85 . 1 . 1 11 11 DG H1 H 1 12.995 0.002 . 1 . . . . . 11 G H1 . 51337 2 86 . 1 . 1 11 11 DG H1' H 1 5.951 0.000 . 1 . . . . . 11 G H1' . 51337 2 87 . 1 . 1 11 11 DG H2' H 1 2.611 0.001 . 1 . . . . . 11 G H2' . 51337 2 88 . 1 . 1 11 11 DG H2'' H 1 2.718 0.001 . 1 . . . . . 11 G H2'' . 51337 2 89 . 1 . 1 11 11 DG H3' H 1 4.968 0.000 . 1 . . . . . 11 G H3' . 51337 2 90 . 1 . 1 11 11 DG H8 H 1 7.899 0.000 . 1 . . . . . 11 G H8 . 51337 2 91 . 1 . 1 11 11 DG C8 C 13 135.705 0.000 . 1 . . . . . 11 G C8 . 51337 2 92 . 1 . 1 11 11 DG N1 N 15 147.442 0.000 . 1 . . . . . 11 G N1 . 51337 2 93 . 1 . 1 12 12 DC H1' H 1 6.188 0.000 . 1 . . . . . 12 C H1' . 51337 2 94 . 1 . 1 12 12 DC H2' H 1 2.158 0.000 . 1 . . . . . 12 C H2' . 51337 2 95 . 1 . 1 12 12 DC H2'' H 1 2.194 0.000 . 1 . . . . . 12 C H2'' . 51337 2 96 . 1 . 1 12 12 DC H3' H 1 4.492 0.000 . 1 . . . . . 12 C H3' . 51337 2 97 . 1 . 1 12 12 DC H5 H 1 5.540 0.000 . 1 . . . . . 12 C H5 . 51337 2 98 . 1 . 1 12 12 DC H6 H 1 7.477 0.001 . 1 . . . . . 12 C H6 . 51337 2 99 . 1 . 1 12 12 DC C6 C 13 140.764 0.000 . 1 . . . . . 12 C C6 . 51337 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 51337 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name '5caC-containing 12mer dsDNA pH 4.7' _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 7 '2D 1H-13C HSQC' . . . 51337 3 8 '2D 1H-15N HSQC' . . . 51337 3 9 '2D 1H-1H NOESY' . . . 51337 3 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 . . 51337 3 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 DG H1' H 1 5.968 0.000 . 1 . . . . . 1 G H1' . 51337 3 2 . 1 . 1 1 1 DG H2' H 1 2.560 0.001 . 1 . . . . . 1 G H2' . 51337 3 3 . 1 . 1 1 1 DG H2'' H 1 2.731 0.002 . 1 . . . . . 1 G H2'' . 51337 3 4 . 1 . 1 1 1 DG H3' H 1 4.824 0.001 . 1 . . . . . 1 G H3' . 51337 3 5 . 1 . 1 1 1 DG H8 H 1 7.921 0.000 . 1 . . . . . 1 G H8 . 51337 3 6 . 1 . 1 1 1 DG C8 C 13 136.341 0.000 . 1 . . . . . 1 G C8 . 51337 3 7 . 1 . 1 2 2 DC H1' H 1 5.646 0.000 . 1 . . . . . 2 C H1' . 51337 3 8 . 1 . 1 2 2 DC H2' H 1 2.037 0.000 . 1 . . . . . 2 C H2' . 51337 3 9 . 1 . 1 2 2 DC H2'' H 1 2.390 0.001 . 1 . . . . . 2 C H2'' . 51337 3 10 . 1 . 1 2 2 DC H3' H 1 4.842 0.001 . 1 . . . . . 2 C H3' . 51337 3 11 . 1 . 1 2 2 DC H5 H 1 5.418 0.001 . 1 . . . . . 2 C H5 . 51337 3 12 . 1 . 1 2 2 DC H6 H 1 7.379 0.000 . 1 . . . . . 2 C H6 . 51337 3 13 . 1 . 1 2 2 DC H41 H 1 8.422 0.000 . 1 . . . . . 2 C H41 . 51337 3 14 . 1 . 1 2 2 DC H42 H 1 6.515 0.000 . 1 . . . . . 2 C H42 . 51337 3 15 . 1 . 1 2 2 DC C6 C 13 140.263 0.000 . 1 . . . . . 2 C C6 . 51337 3 16 . 1 . 1 3 3 DG H1 H 1 12.706 0.001 . 1 . . . . . 3 G H1 . 51337 3 17 . 1 . 1 3 3 DG H1' H 1 5.642 0.001 . 1 . . . . . 3 G H1' . 51337 3 18 . 1 . 1 3 3 DG H2' H 1 2.700 0.001 . 1 . . . . . 3 G H2' . 51337 3 19 . 1 . 1 3 3 DG H2'' H 1 2.805 0.001 . 1 . . . . . 3 G H2'' . 51337 3 20 . 1 . 1 3 3 DG H3' H 1 5.010 0.001 . 1 . . . . . 3 G H3' . 51337 3 21 . 1 . 1 3 3 DG H8 H 1 7.885 0.001 . 1 . . . . . 3 G H8 . 51337 3 22 . 1 . 1 3 3 DG C8 C 13 135.640 0.000 . 1 . . . . . 3 G C8 . 51337 3 23 . 1 . 1 3 3 DG N1 N 15 147.209 0.000 . 1 . . . . . 3 G N1 . 51337 3 24 . 1 . 1 4 4 DA H1' H 1 6.232 0.002 . 1 . . . . . 4 A H1' . 51337 3 25 . 1 . 1 4 4 DA H2 H 1 7.777 0.000 . 1 . . . . . 4 A H2 . 51337 3 26 . 1 . 1 4 4 DA H2' H 1 2.597 0.001 . 1 . . . . . 4 A H2' . 51337 3 27 . 1 . 1 4 4 DA H2'' H 1 2.918 0.001 . 1 . . . . . 4 A H2'' . 51337 3 28 . 1 . 1 4 4 DA H3' H 1 4.984 0.000 . 1 . . . . . 4 A H3' . 51337 3 29 . 1 . 1 4 4 DA H8 H 1 8.147 0.000 . 1 . . . . . 4 A H8 . 51337 3 30 . 1 . 1 4 4 DA C8 C 13 138.549 0.000 . 1 . . . . . 4 A C8 . 51337 3 31 . 1 . 1 5 5 DT H1' H 1 5.852 0.002 . 1 . . . . . 5 T H1' . 51337 3 32 . 1 . 1 5 5 DT H2' H 1 1.960 0.000 . 1 . . . . . 5 T H2' . 51337 3 33 . 1 . 1 5 5 DT H2'' H 1 2.493 0.000 . 1 . . . . . 5 T H2'' . 51337 3 34 . 1 . 1 5 5 DT H3 H 1 13.372 0.000 . 1 . . . . . 5 T H3 . 51337 3 35 . 1 . 1 5 5 DT H3' H 1 4.828 0.001 . 1 . . . . . 5 T H3' . 51337 3 36 . 1 . 1 5 5 DT H6 H 1 6.909 0.000 . 1 . . . . . 5 T H6 . 51337 3 37 . 1 . 1 5 5 DT H71 H 1 1.291 0.000 . 1 . . . . . 5 T H71 . 51337 3 38 . 1 . 1 5 5 DT H72 H 1 1.291 0.000 . 1 . . . . . 5 T H72 . 51337 3 39 . 1 . 1 5 5 DT H73 H 1 1.291 0.000 . 1 . . . . . 5 T H73 . 51337 3 40 . 1 . 1 5 5 DT C6 C 13 135.251 0.000 . 1 . . . . . 5 T C6 . 51337 3 41 . 1 . 1 5 5 DT N3 N 15 158.863 0.000 . 1 . . . . . 5 T N3 . 51337 3 42 . 1 . 1 6 6 1CC H1' H 1 5.586 0.003 . 1 . . . . . 6 caC H1' . 51337 3 43 . 1 . 1 6 6 1CC H2' H 1 2.022 0.002 . 1 . . . . . 6 caC H2' . 51337 3 44 . 1 . 1 6 6 1CC H2'' H 1 2.394 0.001 . 1 . . . . . 6 caC H2'' . 51337 3 45 . 1 . 1 6 6 1CC H3' H 1 4.803 0.000 . 1 . . . . . 6 caC H3' . 51337 3 46 . 1 . 1 6 6 1CC H6 H 1 8.040 0.003 . 1 . . . . . 6 caC H6 . 51337 3 47 . 1 . 1 6 6 1CC H41 H 1 8.894 0.000 . 1 . . . . . 6 caC H41 . 51337 3 48 . 1 . 1 6 6 1CC H42 H 1 8.272 0.001 . 1 . . . . . 6 caC H42 . 51337 3 49 . 1 . 1 6 6 1CC C6 C 13 145.920 0.000 . 1 . . . . . 6 caC C6 . 51337 3 50 . 1 . 1 7 7 DG H1 H 1 12.317 0.003 . 1 . . . . . 7 G H1 . 51337 3 51 . 1 . 1 7 7 DG H1' H 1 5.706 0.001 . 1 . . . . . 7 G H1' . 51337 3 52 . 1 . 1 7 7 DG H2' H 1 2.679 0.002 . 1 . . . . . 7 G H2' . 51337 3 53 . 1 . 1 7 7 DG H2'' H 1 2.798 0.000 . 1 . . . . . 7 G H2'' . 51337 3 54 . 1 . 1 7 7 DG H3' H 1 4.981 0.001 . 1 . . . . . 7 G H3' . 51337 3 55 . 1 . 1 7 7 DG H8 H 1 7.867 0.001 . 1 . . . . . 7 G H8 . 51337 3 56 . 1 . 1 7 7 DG C8 C 13 135.814 0.000 . 1 . . . . . 7 G C8 . 51337 3 57 . 1 . 1 7 7 DG N1 N 15 146.438 0.000 . 1 . . . . . 7 G N1 . 51337 3 58 . 1 . 1 8 8 DA H1' H 1 6.183 0.001 . 1 . . . . . 8 A H1' . 51337 3 59 . 1 . 1 8 8 DA H2 H 1 7.730 0.000 . 1 . . . . . 8 A H2 . 51337 3 60 . 1 . 1 8 8 DA H2' H 1 2.530 0.001 . 1 . . . . . 8 A H2' . 51337 3 61 . 1 . 1 8 8 DA H2'' H 1 2.872 0.000 . 1 . . . . . 8 A H2'' . 51337 3 62 . 1 . 1 8 8 DA H3' H 1 4.944 0.001 . 1 . . . . . 8 A H3' . 51337 3 63 . 1 . 1 8 8 DA H8 H 1 8.032 0.001 . 1 . . . . . 8 A H8 . 51337 3 64 . 1 . 1 8 8 DA C8 C 13 138.199 0.000 . 1 . . . . . 8 A C8 . 51337 3 65 . 1 . 1 9 9 DT H1' H 1 5.900 0.001 . 1 . . . . . 9 T H1' . 51337 3 66 . 1 . 1 9 9 DT H2' H 1 2.022 0.000 . 1 . . . . . 9 T H2' . 51337 3 67 . 1 . 1 9 9 DT H2'' H 1 2.423 0.001 . 1 . . . . . 9 T H2'' . 51337 3 68 . 1 . 1 9 9 DT H3 H 1 13.500 0.003 . 1 . . . . . 9 T H3 . 51337 3 69 . 1 . 1 9 9 DT H3' H 1 4.830 0.000 . 1 . . . . . 9 T H3' . 51337 3 70 . 1 . 1 9 9 DT H6 H 1 7.142 0.000 . 1 . . . . . 9 T H6 . 51337 3 71 . 1 . 1 9 9 DT H71 H 1 1.290 0.000 . 1 . . . . . 9 T H71 . 51337 3 72 . 1 . 1 9 9 DT H72 H 1 1.290 0.000 . 1 . . . . . 9 T H72 . 51337 3 73 . 1 . 1 9 9 DT H73 H 1 1.290 0.000 . 1 . . . . . 9 T H73 . 51337 3 74 . 1 . 1 9 9 DT C6 C 13 135.819 0.000 . 1 . . . . . 9 T C6 . 51337 3 75 . 1 . 1 9 9 DT N3 N 15 158.910 0.000 . 1 . . . . . 9 T N3 . 51337 3 76 . 1 . 1 10 10 DC H1' H 1 5.686 0.001 . 1 . . . . . 10 C H1' . 51337 3 77 . 1 . 1 10 10 DC H2' H 1 2.013 0.000 . 1 . . . . . 10 C H2' . 51337 3 78 . 1 . 1 10 10 DC H2'' H 1 2.378 0.001 . 1 . . . . . 10 C H2'' . 51337 3 79 . 1 . 1 10 10 DC H3' H 1 4.827 0.002 . 1 . . . . . 10 C H3' . 51337 3 80 . 1 . 1 10 10 DC H5 H 1 5.591 0.001 . 1 . . . . . 10 C H5 . 51337 3 81 . 1 . 1 10 10 DC H6 H 1 7.425 0.000 . 1 . . . . . 10 C H6 . 51337 3 82 . 1 . 1 10 10 DC H41 H 1 8.383 0.001 . 1 . . . . . 10 C H41 . 51337 3 83 . 1 . 1 10 10 DC H42 H 1 6.728 0.002 . 1 . . . . . 10 C H42 . 51337 3 84 . 1 . 1 10 10 DC C6 C 13 140.920 0.000 . 1 . . . . . 10 C C6 . 51337 3 85 . 1 . 1 11 11 DG H1 H 1 12.971 0.000 . 1 . . . . . 11 G H1 . 51337 3 86 . 1 . 1 11 11 DG H1' H 1 5.962 0.004 . 1 . . . . . 11 G H1' . 51337 3 87 . 1 . 1 11 11 DG H2' H 1 2.623 0.000 . 1 . . . . . 11 G H2' . 51337 3 88 . 1 . 1 11 11 DG H2'' H 1 2.710 0.002 . 1 . . . . . 11 G H2'' . 51337 3 89 . 1 . 1 11 11 DG H3' H 1 4.970 0.000 . 1 . . . . . 11 G H3' . 51337 3 90 . 1 . 1 11 11 DG H8 H 1 7.905 0.000 . 1 . . . . . 11 G H8 . 51337 3 91 . 1 . 1 11 11 DG C8 C 13 135.751 0.000 . 1 . . . . . 11 G C8 . 51337 3 92 . 1 . 1 11 11 DG N1 N 15 147.437 0.000 . 1 . . . . . 11 G N1 . 51337 3 93 . 1 . 1 12 12 DC H1' H 1 6.193 0.000 . 1 . . . . . 12 C H1' . 51337 3 94 . 1 . 1 12 12 DC H2' H 1 2.173 0.002 . 1 . . . . . 12 C H2' . 51337 3 95 . 1 . 1 12 12 DC H2'' H 1 2.213 0.001 . 1 . . . . . 12 C H2'' . 51337 3 96 . 1 . 1 12 12 DC H3' H 1 4.492 0.000 . 1 . . . . . 12 C H3' . 51337 3 97 . 1 . 1 12 12 DC H5 H 1 5.569 0.001 . 1 . . . . . 12 C H5 . 51337 3 98 . 1 . 1 12 12 DC H6 H 1 7.507 0.000 . 1 . . . . . 12 C H6 . 51337 3 99 . 1 . 1 12 12 DC C6 C 13 140.953 0.000 . 1 . . . . . 12 C C6 . 51337 3 stop_ save_