data_30251 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30251 _Entry.Title ; Solution Structure of a DNA Dodecamer with 5-methylcytosine at the 3rd and 9th position and 8-oxoguanine at the 10th position ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-24 _Entry.Accession_date 2017-02-24 _Entry.Last_release_date 2017-03-21 _Entry.Original_release_date 2017-03-21 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 D. Gruber D. R. . . 30251 2 J. Hoppins J. J . . 30251 3 H. Miears H. L. . . 30251 4 A. Endutkin A. V. . . 30251 5 D. Zharkov D. O . . 30251 6 S. Smirnov S. L. . . 30251 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 8-oxoguanine . 30251 'CpG site' . 30251 DNA . 30251 Drew-Dickerson . 30251 epigenetics . 30251 'methylated DNA' . 30251 'modified DNA' . 30251 non-canonical . 30251 'oxidized DNA' . 30251 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 30251 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 176 30251 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 . . 2017-03-24 . original BMRB . 30251 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5UZ2 'BMRB Entry Tracking System' 30251 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30251 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure of a DNA Dodecamer with 5-methylcytosine at the 3rd and 9th position 8-oxoguanine at the 10th position ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 D. Gruber D. R. . . 30251 1 2 J. Hoppins J. J . . 30251 1 3 H. Miears H. L. . . 30251 1 4 A. Endutkin A. V. . . 30251 1 5 D. Zharkov D. O . . 30251 1 6 S. Smirnov S. L. . . 30251 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30251 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*CP*GP*(DMC)P*GP*AP*AP*TP*TP*(DMC)P*(8OG)P*CP*G)-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 'entity_1, 1' 1 $entity_1 A A yes . . . . . . 30251 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 30251 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30251 _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 A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGXGAATTXXCG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _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 syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3707.446 _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 . DC . 30251 1 2 . DG . 30251 1 3 . 5CM . 30251 1 4 . DG . 30251 1 5 . DA . 30251 1 6 . DA . 30251 1 7 . DT . 30251 1 8 . DT . 30251 1 9 . 5CM . 30251 1 10 . 8OG . 30251 1 11 . DC . 30251 1 12 . DG . 30251 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 . DC 1 1 30251 1 . DG 2 2 30251 1 . 5CM 3 3 30251 1 . DG 4 4 30251 1 . DA 5 5 30251 1 . DA 6 6 30251 1 . DT 7 7 30251 1 . DT 8 8 30251 1 . 5CM 9 9 30251 1 . 8OG 10 10 30251 1 . DC 11 11 30251 1 . DG 12 12 30251 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30251 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30251 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 30251 _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' . . . . . . . . . . . . . . . . 30251 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_5CM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_5CM _Chem_comp.Entry_ID 30251 _Chem_comp.ID 5CM _Chem_comp.Provenance PDB _Chem_comp.Name 5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 5CM _Chem_comp.PDB_code 5CM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code 5CM _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 21 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID 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 H16 N3 O7 P' _Chem_comp.Formula_weight 321.224 _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 1BSU _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)C2CC(C(O2)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 30251 5CM CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30251 5CM CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N SMILES_CANONICAL CACTVS 3.341 30251 5CM CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N SMILES CACTVS 3.341 30251 5CM ; InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 ; InChI InChI 1.03 30251 5CM O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C SMILES ACDLabs 10.04 30251 5CM RGDVNLHBCKWZDA-XLPZGREQSA-N InChIKey InChI 1.03 30251 5CM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID "2'-deoxy-5-methylcytidine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 30251 5CM '[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30251 5CM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -6.764 . 4.376 . -2.686 . -0.347 -0.407 2.286 1 . 30251 5CM C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -6.371 . 3.063 . -2.997 . 0.114 0.856 2.277 2 . 30251 5CM N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -6.060 . 2.741 . -4.275 . 0.826 1.335 3.296 3 . 30251 5CM C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -6.146 . 3.660 . -5.224 . 1.094 0.576 4.351 4 . 30251 5CM C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -6.585 . 5.001 . -4.944 . 0.629 -0.754 4.388 5 . 30251 5CM C5A C5A C5A C5A . C . . N 0 . . . 1 no no . . . . -6.653 . 5.992 . -6.052 . 0.927 -1.635 5.574 6 . 30251 5CM C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -6.901 . 5.303 . -3.678 . -0.093 -1.226 3.345 7 . 30251 5CM O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -6.317 . 2.232 . -2.087 . -0.124 1.575 1.321 8 . 30251 5CM N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . -5.804 . 3.305 . -6.460 . 1.831 1.081 5.397 9 . 30251 5CM C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -6.948 . 4.750 . -1.277 . -1.128 -0.905 1.151 10 . 30251 5CM C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . -5.910 . 5.808 . -1.036 . -2.394 -0.046 0.969 11 . 30251 5CM C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . -6.658 . 7.044 . -0.587 . -2.274 0.504 -0.472 12 . 30251 5CM C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -8.122 . 6.650 . -0.467 . -1.288 -0.498 -1.122 13 . 30251 5CM O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -8.222 . 5.359 . -1.127 . -0.358 -0.798 -0.057 14 . 30251 5CM O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -5.995 . 7.611 . 0.520 . -3.540 0.478 -1.135 15 . 30251 5CM C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -8.971 . 7.591 . -1.284 . -0.566 0.146 -2.307 16 . 30251 5CM O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -8.233 . 8.001 . -2.450 . 0.336 -0.797 -2.887 17 . 30251 5CM P P P P . P . . N 0 . . . 1 no no . . . . -8.823 . 9.079 . -3.449 . 1.057 -0.055 -4.120 18 . 30251 5CM OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . -7.912 . 9.098 . -4.649 . 1.787 1.131 -3.623 19 . 30251 5CM OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . -9.120 . 10.362 . -2.728 . 2.093 -1.067 -4.824 20 . 30251 5CM OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . -10.237 . 8.438 . -3.818 . -0.052 0.406 -5.191 21 . 30251 5CM H5A1 H5A1 H5A1 1H5A . H . . N 0 . . . 0 no no . . . . -6.993 . 7.031 . -5.835 . 1.516 -1.077 6.302 22 . 30251 5CM H5A2 H5A2 H5A2 2H5A . H . . N 0 . . . 0 no no . . . . -5.656 . 6.039 . -6.550 . -0.008 -1.956 6.032 23 . 30251 5CM H5A3 H5A3 H5A3 3H5A . H . . N 0 . . . 0 no no . . . . -7.286 . 5.572 . -6.867 . 1.489 -2.509 5.245 24 . 30251 5CM H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -7.274 . 6.316 . -3.452 . -0.463 -2.240 3.352 25 . 30251 5CM HN41 HN41 HN41 1HN4 . H . . N 0 . . . 0 no no . . . . -5.870 . 4.013 . -7.191 . 2.155 1.995 5.365 26 . 30251 5CM HN42 HN42 HN42 2HN4 . H . . N 0 . . . 0 no no . . . . -6.344 . 2.484 . -6.736 . 2.025 0.524 6.167 27 . 30251 5CM H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -6.867 . 3.876 . -0.588 . -1.408 -1.945 1.322 28 . 30251 5CM H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . -5.112 . 5.491 . -0.324 . -3.290 -0.659 1.069 29 . 30251 5CM H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . -5.247 . 5.986 . -1.915 . -2.408 0.771 1.690 30 . 30251 5CM H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -6.660 . 7.896 . -1.305 . -1.859 1.512 -0.470 31 . 30251 5CM H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -8.450 . 6.655 . 0.598 . -1.810 -1.400 -1.438 32 . 30251 5CM HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no yes . . . . -6.464 . 8.387 . 0.801 . -4.133 1.051 -0.629 33 . 30251 5CM H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . -9.962 . 7.150 . -1.543 . -1.297 0.456 -3.053 34 . 30251 5CM H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . -9.336 . 8.459 . -0.686 . -0.008 1.017 -1.962 35 . 30251 5CM HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . -9.473 . 11.008 . -3.327 . 2.502 -0.585 -5.555 36 . 30251 5CM HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . -10.590 . 9.084 . -4.417 . -0.504 -0.394 -5.489 37 . 30251 5CM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 no N 1 . 30251 5CM 2 . SING N1 C6 no N 2 . 30251 5CM 3 . SING N1 C1' no N 3 . 30251 5CM 4 . SING C2 N3 no N 4 . 30251 5CM 5 . DOUB C2 O2 no N 5 . 30251 5CM 6 . DOUB N3 C4 no N 6 . 30251 5CM 7 . SING C4 C5 no N 7 . 30251 5CM 8 . SING C4 N4 no N 8 . 30251 5CM 9 . SING C5 C5A no N 9 . 30251 5CM 10 . DOUB C5 C6 no N 10 . 30251 5CM 11 . SING C5A H5A1 no N 11 . 30251 5CM 12 . SING C5A H5A2 no N 12 . 30251 5CM 13 . SING C5A H5A3 no N 13 . 30251 5CM 14 . SING C6 H6 no N 14 . 30251 5CM 15 . SING N4 HN41 no N 15 . 30251 5CM 16 . SING N4 HN42 no N 16 . 30251 5CM 17 . SING C1' C2' no N 17 . 30251 5CM 18 . SING C1' O4' no N 18 . 30251 5CM 19 . SING C1' H1' no N 19 . 30251 5CM 20 . SING C2' C3' no N 20 . 30251 5CM 21 . SING C2' H2' no N 21 . 30251 5CM 22 . SING C2' H2'' no N 22 . 30251 5CM 23 . SING C3' C4' no N 23 . 30251 5CM 24 . SING C3' O3' no N 24 . 30251 5CM 25 . SING C3' H3' no N 25 . 30251 5CM 26 . SING C4' O4' no N 26 . 30251 5CM 27 . SING C4' C5' no N 27 . 30251 5CM 28 . SING C4' H4' no N 28 . 30251 5CM 29 . SING O3' HO3' no N 29 . 30251 5CM 30 . SING C5' O5' no N 30 . 30251 5CM 31 . SING C5' H5' no N 31 . 30251 5CM 32 . SING C5' H5'' no N 32 . 30251 5CM 33 . SING O5' P no N 33 . 30251 5CM 34 . DOUB P OP1 no N 34 . 30251 5CM 35 . SING P OP2 no N 35 . 30251 5CM 36 . SING P OP3 no N 36 . 30251 5CM 37 . SING OP2 HOP2 no N 37 . 30251 5CM 38 . SING OP3 HOP3 no N 38 . 30251 5CM stop_ save_ save_chem_comp_8OG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_8OG _Chem_comp.Entry_ID 30251 _Chem_comp.ID 8OG _Chem_comp.Provenance PDB _Chem_comp.Name 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 8OG _Chem_comp.PDB_code 8OG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces G42 _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code 8OG _Chem_comp.Number_atoms_all 38 _Chem_comp.Number_atoms_nh 24 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DG _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 8-OXO-7,8-DIHYDRO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H14 N5 O8 P' _Chem_comp.Formula_weight 363.221 _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 1FYI _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 AQIVLFLYHYFRKU-VPENINKCSA-N InChIKey InChI 1.03 30251 8OG C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 30251 8OG C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30251 8OG ; InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1 ; InChI InChI 1.03 30251 8OG NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1 SMILES_CANONICAL CACTVS 3.341 30251 8OG NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1 SMILES CACTVS 3.341 30251 8OG O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O SMILES ACDLabs 10.04 30251 8OG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID "2'-deoxy-8-oxoguanosine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 30251 8OG '[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30251 8OG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . 7.429 . 2.159 . 13.160 . -2.374 -1.097 5.276 1 . 30251 8OG P P P P . P . . N 0 . . . 1 no no . . . . 8.128 . 0.716 . 13.345 . -1.154 -0.182 4.760 2 . 30251 8OG OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 9.570 . 0.857 . 13.045 . -1.651 1.177 4.455 3 . 30251 8OG OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no yes . . . . 7.319 . -0.291 . 12.620 . -0.026 -0.096 5.906 4 . 30251 8OG O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 7.962 . 0.444 . 14.922 . -0.520 -0.832 3.431 5 . 30251 8OG C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 8.821 . 1.090 . 15.868 . 0.551 0.020 3.025 6 . 30251 8OG C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 8.557 . 0.605 . 17.292 . 1.200 -0.543 1.759 7 . 30251 8OG O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 7.204 . 0.919 . 17.702 . 0.277 -0.503 0.648 8 . 30251 8OG C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 8.735 . -0.908 . 17.399 . 2.369 0.362 1.295 9 . 30251 8OG O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 9.677 . -1.231 . 18.432 . 3.583 0.011 1.960 10 . 30251 8OG C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . 7.362 . -1.441 . 17.714 . 2.451 0.036 -0.215 11 . 30251 8OG C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 6.602 . -0.255 . 18.274 . 1.066 -0.549 -0.552 12 . 30251 8OG N9 N9 N9 N9 . N . . N 0 . . . 1 no no . . . . 5.163 . -0.328 . 17.949 . 0.428 0.251 -1.599 13 . 30251 8OG C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 4.182 . -0.132 . 18.866 . 0.134 1.562 -1.514 14 . 30251 8OG N7 N7 N7 N7 . N . . N 0 . . . 1 no no . . . . 2.999 . -0.208 . 18.425 . -0.447 1.967 -2.660 15 . 30251 8OG C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 3.127 . -0.485 . 17.066 . -0.526 0.864 -3.514 16 . 30251 8OG C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 2.154 . -0.681 . 16.054 . -1.019 0.670 -4.812 17 . 30251 8OG O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 0.931 . -0.645 . 16.151 . -1.513 1.595 -5.437 18 . 30251 8OG N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 2.753 . -0.941 . 14.827 . -0.930 -0.563 -5.358 19 . 30251 8OG C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 4.117 . -1.003 . 14.598 . -0.381 -1.587 -4.647 20 . 30251 8OG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 4.494 . -1.251 . 13.345 . -0.306 -2.832 -5.218 21 . 30251 8OG N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 5.044 . -0.818 . 15.548 . 0.082 -1.411 -3.429 22 . 30251 8OG C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 4.490 . -0.565 . 16.752 . 0.028 -0.213 -2.835 23 . 30251 8OG O8 O8 O8 O8 . O . . N 0 . . . 1 no no . . . . 4.496 . 0.091 . 20.033 . 0.357 2.271 -0.551 24 . 30251 8OG HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 6.503 . 2.068 . 13.352 . -2.725 -0.673 6.071 25 . 30251 8OG HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 7.730 . -1.140 . 12.728 . 0.270 -1.001 6.075 26 . 30251 8OG H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . 8.655 . 2.166 . 15.823 . 1.294 0.074 3.821 27 . 30251 8OG H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . 9.858 . 0.878 . 15.608 . 0.164 1.018 2.820 28 . 30251 8OG H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 9.255 . 1.094 . 17.970 . 1.549 -1.562 1.930 29 . 30251 8OG H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 9.068 . -1.308 . 16.446 . 2.131 1.414 1.453 30 . 30251 8OG HO3' HO3' HO3' H3T . H . . N 0 . . . 0 no yes . . . . 9.787 . -2.172 . 18.498 . 4.285 0.544 1.562 31 . 30251 8OG H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . 6.884 . -1.789 . 16.798 . 3.233 -0.699 -0.404 32 . 30251 8OG H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . 7.416 . -2.255 . 18.441 . 2.633 0.942 -0.792 33 . 30251 8OG H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 6.728 . -0.223 . 19.355 . 1.172 -1.581 -0.887 34 . 30251 8OG H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 2.149 . -0.134 . 18.957 . -0.755 2.865 -2.858 35 . 30251 8OG H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 2.123 . -1.093 . 14.052 . -1.264 -0.721 -6.255 36 . 30251 8OG H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . 5.475 . -1.299 . 13.114 . 0.084 -3.569 -4.725 37 . 30251 8OG H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . 3.798 . -1.392 . 12.628 . -0.649 -2.976 -6.114 38 . 30251 8OG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING OP3 P no N 1 . 30251 8OG 2 . SING OP3 HOP3 no N 2 . 30251 8OG 3 . DOUB P OP1 no N 3 . 30251 8OG 4 . SING P OP2 no N 4 . 30251 8OG 5 . SING P O5' no N 5 . 30251 8OG 6 . SING OP2 HOP2 no N 6 . 30251 8OG 7 . SING O5' C5' no N 7 . 30251 8OG 8 . SING C5' C4' no N 8 . 30251 8OG 9 . SING C5' H5' no N 9 . 30251 8OG 10 . SING C5' H5'' no N 10 . 30251 8OG 11 . SING C4' O4' no N 11 . 30251 8OG 12 . SING C4' C3' no N 12 . 30251 8OG 13 . SING C4' H4' no N 13 . 30251 8OG 14 . SING O4' C1' no N 14 . 30251 8OG 15 . SING C3' O3' no N 15 . 30251 8OG 16 . SING C3' C2' no N 16 . 30251 8OG 17 . SING C3' H3' no N 17 . 30251 8OG 18 . SING O3' HO3' no N 18 . 30251 8OG 19 . SING C2' C1' no N 19 . 30251 8OG 20 . SING C2' H2' no N 20 . 30251 8OG 21 . SING C2' H2'' no N 21 . 30251 8OG 22 . SING C1' N9 no N 22 . 30251 8OG 23 . SING C1' H1' no N 23 . 30251 8OG 24 . SING N9 C8 no N 24 . 30251 8OG 25 . SING N9 C4 no N 25 . 30251 8OG 26 . SING C8 N7 no N 26 . 30251 8OG 27 . DOUB C8 O8 no N 27 . 30251 8OG 28 . SING N7 C5 no N 28 . 30251 8OG 29 . SING N7 H7 no N 29 . 30251 8OG 30 . SING C5 C6 no N 30 . 30251 8OG 31 . DOUB C5 C4 no N 31 . 30251 8OG 32 . DOUB C6 O6 no N 32 . 30251 8OG 33 . SING C6 N1 no N 33 . 30251 8OG 34 . SING N1 C2 no N 34 . 30251 8OG 35 . SING N1 H1 no N 35 . 30251 8OG 36 . SING C2 N2 no N 36 . 30251 8OG 37 . DOUB C2 N3 no N 37 . 30251 8OG 38 . SING N2 H21 no N 38 . 30251 8OG 39 . SING N2 H22 no N 39 . 30251 8OG 40 . SING N3 C4 no N 40 . 30251 8OG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30251 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 50 mM sodium chloride, 10 mM potassium chloride, 0.1 mM EDTA, 1 mM DNA (5'-D(*CP*GP*(DMC)P*GP*AP*AP*TP*TP*(DMC)P*(8OG)P*CP*G)-3'), 100% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "DNA (5'-D(*CP*GP*(DMC)P*GP*AP*AP*TP*TP*(DMC)P*(8OG)P*CP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 30251 1 2 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 30251 1 3 'potassium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 30251 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30251 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 30251 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 120 . mM 30251 1 pH 6.8 . pH 30251 1 pressure 1 . atm 30251 1 temperature 298 . K 30251 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 30251 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 120 . mM 30251 2 pH 6.8 . pH 30251 2 pressure 1 . atm 30251 2 temperature 278 . K 30251 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30251 _Software.ID 1 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'CASE, DARDEN, CHEATHAM III, SIMMERLING, WANG, DUKE, LUO, ... AND KOLLMAN' . . 30251 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30251 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30251 _Software.ID 2 _Software.Name NMRPIPE _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 30251 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30251 _Software.ID 3 _Software.Name NMRVIEW _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 30251 3 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 30251 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30251 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30251 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 500 . . . 30251 1 2 NMR_spectrometer_2 Bruker AvanceIII . 600 . . . 30251 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30251 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30251 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30251 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30251 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 30251 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 4.768 internal direct 1.0 . . . . . 30251 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 30251 _Chem_shift_reference.ID 2 _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 4.99 internal direct 1.0 . . . . . 30251 2 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 30251 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _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' . . . 30251 1 2 '2D 1H-1H NOESY' . . . 30251 1 3 '2D DQF-COSY' . . . 30251 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 DG H1 H 1 13.10769 . . . . . . A 2 DG H1 . 30251 1 2 . 1 1 3 3 5CM HN41 H 1 8.49948 . . . . . . A 3 5CM HN41 . 30251 1 3 . 1 1 3 3 5CM HN42 H 1 6.98712 . . . . . . A 3 5CM HN42 . 30251 1 4 . 1 1 4 4 DG H1 H 1 12.63534 . . . . . . A 4 DG H1 . 30251 1 5 . 1 1 5 5 DA H2 H 1 7.21024 . . . . . . A 5 DA H2 . 30251 1 6 . 1 1 6 6 DA H2 H 1 7.55931 . . . . . . A 6 DA H2 . 30251 1 7 . 1 1 7 7 DT H3 H 1 13.7537 . . . . . . A 7 DT H3 . 30251 1 8 . 1 1 8 8 DT H3 H 1 13.85848 . . . . . . A 8 DT H3 . 30251 1 9 . 1 1 9 9 5CM HN41 H 1 8.64453 . . . . . . A 9 5CM HN41 . 30251 1 10 . 1 1 9 9 5CM HN42 H 1 6.50783 . . . . . . A 9 5CM HN42 . 30251 1 11 . 1 1 10 10 8OG H1 H 1 13.04809 . . . . . . A 10 8OG H1 . 30251 1 12 . 1 1 11 11 DC H41 H 1 8.74248 . . . . . . A 11 DC H41 . 30251 1 13 . 1 1 11 11 DC H42 H 1 6.06763 . . . . . . A 11 DC H42 . 30251 1 14 . 2 1 2 2 DG H1 H 1 13.10646 . . . . . . B 14 DG H1 . 30251 1 15 . 2 1 3 3 5CM HN41 H 1 8.49948 . . . . . . B 15 5CM HN41 . 30251 1 16 . 2 1 3 3 5CM HN42 H 1 6.98712 . . . . . . B 15 5CM HN42 . 30251 1 17 . 2 1 4 4 DG H1 H 1 12.63534 . . . . . . B 16 DG H1 . 30251 1 18 . 2 1 5 5 DA H2 H 1 7.21024 . . . . . . B 17 DA H2 . 30251 1 19 . 2 1 6 6 DA H2 H 1 7.56537 . . . . . . B 18 DA H2 . 30251 1 20 . 2 1 7 7 DT H3 H 1 13.7537 . . . . . . B 19 DT H3 . 30251 1 21 . 2 1 8 8 DT H3 H 1 13.85813 . . . . . . B 20 DT H3 . 30251 1 22 . 2 1 9 9 5CM HN41 H 1 8.64453 . . . . . . B 21 5CM HN41 . 30251 1 23 . 2 1 9 9 5CM HN42 H 1 6.50783 . . . . . . B 21 5CM HN42 . 30251 1 24 . 2 1 10 10 8OG H1 H 1 13.04809 . . . . . . B 22 8OG H1 . 30251 1 25 . 2 1 11 11 DC H41 H 1 8.74248 . . . . . . B 23 DC H41 . 30251 1 26 . 2 1 11 11 DC H42 H 1 6.06763 . . . . . . B 23 DC H42 . 30251 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 30251 _Assigned_chem_shift_list.ID 2 _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' . . . 30251 2 2 '2D 1H-1H NOESY' . . . 30251 2 3 '2D DQF-COSY' . . . 30251 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DC H1' H 1 5.78528 . . . . . . A 1 DC H1' . 30251 2 2 . 1 1 1 1 DC H2' H 1 2.02658 . . . . . . A 1 DC H2' . 30251 2 3 . 1 1 1 1 DC H2'' H 1 2.41938 . . . . . . A 1 DC H2'' . 30251 2 4 . 1 1 1 1 DC H3' H 1 4.70607 . . . . . . A 1 DC H3' . 30251 2 5 . 1 1 1 1 DC H5 H 1 5.9191 . . . . . . A 1 DC H5 . 30251 2 6 . 1 1 1 1 DC H6 H 1 7.66465 . . . . . . A 1 DC H6 . 30251 2 7 . 1 1 2 2 DG H1' H 1 6.00779 . . . . . . A 2 DG H1' . 30251 2 8 . 1 1 2 2 DG H2' H 1 2.60862 . . . . . . A 2 DG H2' . 30251 2 9 . 1 1 2 2 DG H2'' H 1 2.80798 . . . . . . A 2 DG H2'' . 30251 2 10 . 1 1 2 2 DG H3' H 1 4.9665 . . . . . . A 2 DG H3' . 30251 2 11 . 1 1 2 2 DG H8 H 1 7.94478 . . . . . . A 2 DG H8 . 30251 2 12 . 1 1 3 3 5CM H1' H 1 5.53709 . . . . . . A 3 5CM H1' . 30251 2 13 . 1 1 3 3 5CM H2' H 1 1.81975 . . . . . . A 3 5CM H2' . 30251 2 14 . 1 1 3 3 5CM H2'' H 1 2.20509 . . . . . . A 3 5CM H2'' . 30251 2 15 . 1 1 3 3 5CM H3' H 1 4.78897 . . . . . . A 3 5CM H3' . 30251 2 16 . 1 1 3 3 5CM H5A1 H 1 1.6108 . . . . . . A 3 5CM H5A1 . 30251 2 17 . 1 1 3 3 5CM H5A2 H 1 1.6108 . . . . . . A 3 5CM H5A2 . 30251 2 18 . 1 1 3 3 5CM H5A3 H 1 1.6108 . . . . . . A 3 5CM H5A3 . 30251 2 19 . 1 1 3 3 5CM H6 H 1 7.04725 . . . . . . A 3 5CM H6 . 30251 2 20 . 1 1 4 4 DG H1' H 1 5.47063 . . . . . . A 4 DG H1' . 30251 2 21 . 1 1 4 4 DG H2' H 1 2.6707 . . . . . . A 4 DG H2' . 30251 2 22 . 1 1 4 4 DG H2'' H 1 2.74413 . . . . . . A 4 DG H2'' . 30251 2 23 . 1 1 4 4 DG H3' H 1 4.98918 . . . . . . A 4 DG H3' . 30251 2 24 . 1 1 4 4 DG H8 H 1 7.81804 . . . . . . A 4 DG H8 . 30251 2 25 . 1 1 5 5 DA H1' H 1 6.01838 . . . . . . A 5 DA H1' . 30251 2 26 . 1 1 5 5 DA H2 H 1 7.28239 . . . . . . A 5 DA H2 . 30251 2 27 . 1 1 5 5 DA H2' H 1 2.68336 . . . . . . A 5 DA H2' . 30251 2 28 . 1 1 5 5 DA H2'' H 1 2.94162 . . . . . . A 5 DA H2'' . 30251 2 29 . 1 1 5 5 DA H3' H 1 5.05885 . . . . . . A 5 DA H3' . 30251 2 30 . 1 1 5 5 DA H8 H 1 8.10991 . . . . . . A 5 DA H8 . 30251 2 31 . 1 1 6 6 DA H1' H 1 6.16378 . . . . . . A 6 DA H1' . 30251 2 32 . 1 1 6 6 DA H2 H 1 7.59233 . . . . . . A 6 DA H2 . 30251 2 33 . 1 1 6 6 DA H2' H 1 2.55995 . . . . . . A 6 DA H2' . 30251 2 34 . 1 1 6 6 DA H2'' H 1 2.93878 . . . . . . A 6 DA H2'' . 30251 2 35 . 1 1 6 6 DA H3' H 1 5.00672 . . . . . . A 6 DA H3' . 30251 2 36 . 1 1 6 6 DA H8 H 1 8.11357 . . . . . . A 6 DA H8 . 30251 2 37 . 1 1 7 7 DT H1' H 1 5.91875 . . . . . . A 7 DT H1' . 30251 2 38 . 1 1 7 7 DT H2' H 1 1.99466 . . . . . . A 7 DT H2' . 30251 2 39 . 1 1 7 7 DT H2'' H 1 2.57157 . . . . . . A 7 DT H2'' . 30251 2 40 . 1 1 7 7 DT H3' H 1 4.8344 . . . . . . A 7 DT H3' . 30251 2 41 . 1 1 7 7 DT H6 H 1 7.10617 . . . . . . A 7 DT H6 . 30251 2 42 . 1 1 7 7 DT H71 H 1 1.26317 . . . . . . A 7 DT H71 . 30251 2 43 . 1 1 7 7 DT H72 H 1 1.26317 . . . . . . A 7 DT H72 . 30251 2 44 . 1 1 7 7 DT H73 H 1 1.26317 . . . . . . A 7 DT H73 . 30251 2 45 . 1 1 8 8 DT H1' H 1 6.13809 . . . . . . A 8 DT H1' . 30251 2 46 . 1 1 8 8 DT H2' H 1 2.13825 . . . . . . A 8 DT H2' . 30251 2 47 . 1 1 8 8 DT H2'' H 1 2.64966 . . . . . . A 8 DT H2'' . 30251 2 48 . 1 1 8 8 DT H3' H 1 4.90551 . . . . . . A 8 DT H3' . 30251 2 49 . 1 1 8 8 DT H6 H 1 7.42895 . . . . . . A 8 DT H6 . 30251 2 50 . 1 1 8 8 DT H71 H 1 1.53426 . . . . . . A 8 DT H71 . 30251 2 51 . 1 1 8 8 DT H72 H 1 1.53426 . . . . . . A 8 DT H72 . 30251 2 52 . 1 1 8 8 DT H73 H 1 1.53426 . . . . . . A 8 DT H73 . 30251 2 53 . 1 1 9 9 5CM H1' H 1 6.023 . . . . . . A 9 5CM H1' . 30251 2 54 . 1 1 9 9 5CM H2' H 1 1.95598 . . . . . . A 9 5CM H2' . 30251 2 55 . 1 1 9 9 5CM H2'' H 1 2.60858 . . . . . . A 9 5CM H2'' . 30251 2 56 . 1 1 9 9 5CM H3' H 1 4.90116 . . . . . . A 9 5CM H3' . 30251 2 57 . 1 1 9 9 5CM H5A1 H 1 1.72792 . . . . . . A 9 5CM H5A1 . 30251 2 58 . 1 1 9 9 5CM H5A2 H 1 1.72792 . . . . . . A 9 5CM H5A2 . 30251 2 59 . 1 1 9 9 5CM H5A3 H 1 1.72792 . . . . . . A 9 5CM H5A3 . 30251 2 60 . 1 1 9 9 5CM H6 H 1 7.31642 . . . . . . A 9 5CM H6 . 30251 2 61 . 1 1 10 10 8OG H1' H 1 5.47132 . . . . . . A 10 8OG H1' . 30251 2 62 . 1 1 10 10 8OG H2' H 1 3.35021 . . . . . . A 10 8OG H2' . 30251 2 63 . 1 1 10 10 8OG H2'' H 1 2.30395 . . . . . . A 10 8OG H2'' . 30251 2 64 . 1 1 10 10 8OG H3' H 1 4.85858 . . . . . . A 10 8OG H3' . 30251 2 65 . 1 1 11 11 DC H1' H 1 5.84541 . . . . . . A 11 DC H1' . 30251 2 66 . 1 1 11 11 DC H2' H 1 1.94403 . . . . . . A 11 DC H2' . 30251 2 67 . 1 1 11 11 DC H2'' H 1 2.37985 . . . . . . A 11 DC H2'' . 30251 2 68 . 1 1 11 11 DC H3' H 1 4.81802 . . . . . . A 11 DC H3' . 30251 2 69 . 1 1 11 11 DC H5 H 1 5.66213 . . . . . . A 11 DC H5 . 30251 2 70 . 1 1 11 11 DC H6 H 1 7.46987 . . . . . . A 11 DC H6 . 30251 2 71 . 1 1 12 12 DG H1' H 1 6.14363 . . . . . . A 12 DG H1' . 30251 2 72 . 1 1 12 12 DG H2' H 1 2.60161 . . . . . . A 12 DG H2' . 30251 2 73 . 1 1 12 12 DG H2'' H 1 2.36188 . . . . . . A 12 DG H2'' . 30251 2 74 . 1 1 12 12 DG H3' H 1 4.66205 . . . . . . A 12 DG H3' . 30251 2 75 . 1 1 12 12 DG H8 H 1 7.94635 . . . . . . A 12 DG H8 . 30251 2 76 . 2 1 1 1 DC H1' H 1 5.78528 . . . . . . B 13 DC H1' . 30251 2 77 . 2 1 1 1 DC H2' H 1 2.02658 . . . . . . B 13 DC H2' . 30251 2 78 . 2 1 1 1 DC H2'' H 1 2.41938 . . . . . . B 13 DC H2'' . 30251 2 79 . 2 1 1 1 DC H3' H 1 4.70607 . . . . . . B 13 DC H3' . 30251 2 80 . 2 1 1 1 DC H5 H 1 5.9191 . . . . . . B 13 DC H5 . 30251 2 81 . 2 1 1 1 DC H6 H 1 7.66465 . . . . . . B 13 DC H6 . 30251 2 82 . 2 1 2 2 DG H1' H 1 6.00779 . . . . . . B 14 DG H1' . 30251 2 83 . 2 1 2 2 DG H2' H 1 2.60862 . . . . . . B 14 DG H2' . 30251 2 84 . 2 1 2 2 DG H2'' H 1 2.80798 . . . . . . B 14 DG H2'' . 30251 2 85 . 2 1 2 2 DG H3' H 1 4.9665 . . . . . . B 14 DG H3' . 30251 2 86 . 2 1 2 2 DG H8 H 1 7.94478 . . . . . . B 14 DG H8 . 30251 2 87 . 2 1 3 3 5CM H1' H 1 5.53709 . . . . . . B 15 5CM H1' . 30251 2 88 . 2 1 3 3 5CM H2' H 1 1.81975 . . . . . . B 15 5CM H2' . 30251 2 89 . 2 1 3 3 5CM H2'' H 1 2.20509 . . . . . . B 15 5CM H2'' . 30251 2 90 . 2 1 3 3 5CM H3' H 1 4.78897 . . . . . . B 15 5CM H3' . 30251 2 91 . 2 1 3 3 5CM H5A1 H 1 1.6108 . . . . . . B 15 5CM H5A1 . 30251 2 92 . 2 1 3 3 5CM H5A2 H 1 1.6108 . . . . . . B 15 5CM H5A2 . 30251 2 93 . 2 1 3 3 5CM H5A3 H 1 1.6108 . . . . . . B 15 5CM H5A3 . 30251 2 94 . 2 1 3 3 5CM H6 H 1 7.04725 . . . . . . B 15 5CM H6 . 30251 2 95 . 2 1 4 4 DG H1' H 1 5.47063 . . . . . . B 16 DG H1' . 30251 2 96 . 2 1 4 4 DG H2' H 1 2.6707 . . . . . . B 16 DG H2' . 30251 2 97 . 2 1 4 4 DG H2'' H 1 2.74413 . . . . . . B 16 DG H2'' . 30251 2 98 . 2 1 4 4 DG H3' H 1 4.98918 . . . . . . B 16 DG H3' . 30251 2 99 . 2 1 4 4 DG H8 H 1 7.81804 . . . . . . B 16 DG H8 . 30251 2 100 . 2 1 5 5 DA H1' H 1 6.01838 . . . . . . B 17 DA H1' . 30251 2 101 . 2 1 5 5 DA H2 H 1 7.28239 . . . . . . B 17 DA H2 . 30251 2 102 . 2 1 5 5 DA H2' H 1 2.68336 . . . . . . B 17 DA H2' . 30251 2 103 . 2 1 5 5 DA H2'' H 1 2.94162 . . . . . . B 17 DA H2'' . 30251 2 104 . 2 1 5 5 DA H3' H 1 5.05885 . . . . . . B 17 DA H3' . 30251 2 105 . 2 1 5 5 DA H8 H 1 8.10991 . . . . . . B 17 DA H8 . 30251 2 106 . 2 1 6 6 DA H1' H 1 6.16378 . . . . . . B 18 DA H1' . 30251 2 107 . 2 1 6 6 DA H2 H 1 7.59233 . . . . . . B 18 DA H2 . 30251 2 108 . 2 1 6 6 DA H2' H 1 2.55995 . . . . . . B 18 DA H2' . 30251 2 109 . 2 1 6 6 DA H2'' H 1 2.93878 . . . . . . B 18 DA H2'' . 30251 2 110 . 2 1 6 6 DA H3' H 1 5.00672 . . . . . . B 18 DA H3' . 30251 2 111 . 2 1 6 6 DA H8 H 1 8.11357 . . . . . . B 18 DA H8 . 30251 2 112 . 2 1 7 7 DT H1' H 1 5.91875 . . . . . . B 19 DT H1' . 30251 2 113 . 2 1 7 7 DT H2' H 1 1.99466 . . . . . . B 19 DT H2' . 30251 2 114 . 2 1 7 7 DT H2'' H 1 2.57157 . . . . . . B 19 DT H2'' . 30251 2 115 . 2 1 7 7 DT H3' H 1 4.8344 . . . . . . B 19 DT H3' . 30251 2 116 . 2 1 7 7 DT H6 H 1 7.10617 . . . . . . B 19 DT H6 . 30251 2 117 . 2 1 7 7 DT H71 H 1 1.26317 . . . . . . B 19 DT H71 . 30251 2 118 . 2 1 7 7 DT H72 H 1 1.26317 . . . . . . B 19 DT H72 . 30251 2 119 . 2 1 7 7 DT H73 H 1 1.26317 . . . . . . B 19 DT H73 . 30251 2 120 . 2 1 8 8 DT H1' H 1 6.13809 . . . . . . B 20 DT H1' . 30251 2 121 . 2 1 8 8 DT H2' H 1 2.13825 . . . . . . B 20 DT H2' . 30251 2 122 . 2 1 8 8 DT H2'' H 1 2.64966 . . . . . . B 20 DT H2'' . 30251 2 123 . 2 1 8 8 DT H3' H 1 4.90551 . . . . . . B 20 DT H3' . 30251 2 124 . 2 1 8 8 DT H6 H 1 7.42895 . . . . . . B 20 DT H6 . 30251 2 125 . 2 1 8 8 DT H71 H 1 1.53426 . . . . . . B 20 DT H71 . 30251 2 126 . 2 1 8 8 DT H72 H 1 1.53426 . . . . . . B 20 DT H72 . 30251 2 127 . 2 1 8 8 DT H73 H 1 1.53426 . . . . . . B 20 DT H73 . 30251 2 128 . 2 1 9 9 5CM H1' H 1 6.023 . . . . . . B 21 5CM H1' . 30251 2 129 . 2 1 9 9 5CM H2' H 1 1.95598 . . . . . . B 21 5CM H2' . 30251 2 130 . 2 1 9 9 5CM H2'' H 1 2.60858 . . . . . . B 21 5CM H2'' . 30251 2 131 . 2 1 9 9 5CM H3' H 1 4.90116 . . . . . . B 21 5CM H3' . 30251 2 132 . 2 1 9 9 5CM H5A1 H 1 1.72792 . . . . . . B 21 5CM H5A1 . 30251 2 133 . 2 1 9 9 5CM H5A2 H 1 1.72792 . . . . . . B 21 5CM H5A2 . 30251 2 134 . 2 1 9 9 5CM H5A3 H 1 1.72792 . . . . . . B 21 5CM H5A3 . 30251 2 135 . 2 1 9 9 5CM H6 H 1 7.31642 . . . . . . B 21 5CM H6 . 30251 2 136 . 2 1 10 10 8OG H1' H 1 5.47132 . . . . . . B 22 8OG H1' . 30251 2 137 . 2 1 10 10 8OG H2' H 1 3.35021 . . . . . . B 22 8OG H2' . 30251 2 138 . 2 1 10 10 8OG H2'' H 1 2.30395 . . . . . . B 22 8OG H2'' . 30251 2 139 . 2 1 10 10 8OG H3' H 1 4.85858 . . . . . . B 22 8OG H3' . 30251 2 140 . 2 1 11 11 DC H1' H 1 5.84541 . . . . . . B 23 DC H1' . 30251 2 141 . 2 1 11 11 DC H2' H 1 1.94403 . . . . . . B 23 DC H2' . 30251 2 142 . 2 1 11 11 DC H2'' H 1 2.37985 . . . . . . B 23 DC H2'' . 30251 2 143 . 2 1 11 11 DC H3' H 1 4.81802 . . . . . . B 23 DC H3' . 30251 2 144 . 2 1 11 11 DC H5 H 1 5.66213 . . . . . . B 23 DC H5 . 30251 2 145 . 2 1 11 11 DC H6 H 1 7.46987 . . . . . . B 23 DC H6 . 30251 2 146 . 2 1 12 12 DG H1' H 1 6.14363 . . . . . . B 24 DG H1' . 30251 2 147 . 2 1 12 12 DG H2' H 1 2.60161 . . . . . . B 24 DG H2' . 30251 2 148 . 2 1 12 12 DG H2'' H 1 2.36188 . . . . . . B 24 DG H2'' . 30251 2 149 . 2 1 12 12 DG H3' H 1 4.66205 . . . . . . B 24 DG H3' . 30251 2 150 . 2 1 12 12 DG H8 H 1 7.94635 . . . . . . B 24 DG H8 . 30251 2 stop_ save_