data_4244 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4244 _Entry.Title ; NMR Solution Structure of [d(GCGAAT-3'-3'-alphaT-5'-5'-CGC)2] ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-10-14 _Entry.Accession_date 1998-10-14 _Entry.Last_release_date 1998-10-14 _Entry.Original_release_date 1998-10-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 J. Aramini . M. . . 4244 2 A. Mujeeb . . . . 4244 3 M. Germann . W. . . 4244 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4244 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 94 4244 '31P chemical shifts' 9 4244 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 3 . . 2013-08-09 1998-10-14 update BMRB 'update non-standard residue saveframe' 4244 2 . . 2010-07-14 1998-10-14 update BMRB 'update DNA residue label to two-letter code' 4244 1 . . 2000-03-02 1998-10-14 original author 'original release' 4244 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4235 'DNA decamer' 4244 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4244 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99058075 _Citation.DOI . _Citation.PubMed_ID 9837995 _Citation.Full_citation ; Aramini J. M., Mujeeb A., and Germann M. W., "NMR Solution Structures of [d(GCGAAT-3'-3'-alphaT-5'-5'-CGC)2] and its Unmodified Control," Nucleic Acids Res. 26, 5644-5654 (1998). ; _Citation.Title ; NMR Solution Structures of [d(GCGAAT-3'-3'-alphaT-5'-5'-CGC)2] and its Unmodified Control ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 26 _Citation.Journal_issue 24 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 5644 _Citation.Page_last 5654 _Citation.Year 1998 _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 J. Aramini . M. . . 4244 1 2 A. Mujeeb . . . . 4244 1 3 M. Germann . W. . . 4244 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID DNA 4244 1 'alpha anomeric' 4244 1 'polarity reversals' 4244 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_alphaT_decamer_duplex _Assembly.Sf_category assembly _Assembly.Sf_framecode system_alphaT_decamer_duplex _Assembly.Entry_ID 4244 _Assembly.ID 1 _Assembly.Name 'alphaT decamer duplex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; self-complementary DNA duplex: each strand contains 1 alpha anomeric T flanked by 3'-3' and 5'-5' phosphodiester linkages ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID duplex 4244 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'alphaT strand-A' 1 $alphaT_decamer_DNA . . . native . . 1 . . 4244 1 2 'alphaT strand-B' 1 $alphaT_decamer_DNA . . . native . . 1 . . 4244 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 DT 6 6 O3' . 1 . 1 ATD 7 7 P . . . . . . . . . . 4244 1 2 covalent single . 1 . 1 ATD 7 7 O5' . 1 . 1 DT 6 6 P . . . . . . . . . . 4244 1 3 covalent single . 2 . 2 DT 6 6 O3' . 1 . 1 ATD 7 7 P . . . . . . . . . . 4244 1 4 covalent single . 2 . 2 ATD 7 7 O5' . 1 . 1 DT 6 6 P . . . . . . . . . . 4244 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'alphaT decamer duplex' abbreviation 4244 1 'alphaT decamer duplex' system 4244 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_alphaT_decamer_DNA _Entity.Sf_category entity _Entity.Sf_framecode alphaT_decamer_DNA _Entity.Entry_ID 4244 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'alphaT decamer DNA' _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 ; GCGAATXCGC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'alphaT decamer DNA' abbreviation 4244 1 'alphaT decamer DNA' common 4244 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DG . 4244 1 2 . DC . 4244 1 3 . DG . 4244 1 4 . DA . 4244 1 5 . DA . 4244 1 6 . DT . 4244 1 7 . ATD . 4244 1 8 . DC . 4244 1 9 . DG . 4244 1 10 . DC . 4244 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 4244 1 . DC 2 2 4244 1 . DG 3 3 4244 1 . DA 4 4 4244 1 . DA 5 5 4244 1 . DT 6 6 4244 1 . ATD 7 7 4244 1 . DC 8 8 4244 1 . DG 9 9 4244 1 . DC 10 10 4244 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 4244 _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 $alphaT_decamer_DNA . . . . . . . . . . . . . . . . . . . . . . . . . 4244 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 4244 _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 $alphaT_decamer_DNA . 'chemical synthesis' . . . . . . . . . . . . . . . . 4244 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ATD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ATD _Chem_comp.Entry_ID 4244 _Chem_comp.ID ATD _Chem_comp.Provenance PDB _Chem_comp.Name THYMIDINE-3'-PHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code ATD _Chem_comp.PDB_code ATD _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 T _Chem_comp.Three_letter_code ATD _Chem_comp.Number_atoms_all 36 _Chem_comp.Number_atoms_nh 21 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(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 DT _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 H15 N2 O8 P' _Chem_comp.Formula_weight 322.208 _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 1BX5 _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)NC1=O)C2CC(C(O2)CO)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 4244 ATD CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4244 ATD CC1=CN([C@@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO)O2)C(=O)NC1=O SMILES_CANONICAL CACTVS 3.341 4244 ATD CC1=CN([CH]2C[CH](O[P](O)(O)=O)[CH](CO)O2)C(=O)NC1=O SMILES CACTVS 3.341 4244 ATD ; InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8-/m0/s1 ; InChI InChI 1.03 4244 ATD O=C1NC(=O)N(C=C1C)C2OC(C(OP(=O)(O)O)C2)CO SMILES ACDLabs 10.04 4244 ATD XXYIANZGUOSQHY-RNJXMRFFSA-N InChIKey InChI 1.03 4244 ATD 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 "3'-thymidylic acid" 'SYSTEMATIC NAME' ACDLabs 10.04 4244 ATD '[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4244 ATD stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P P P P . P . . N 0 . . . 1 no no . . . . -4.128 . 6.474 . 5.377 . 0.951 -0.076 -3.841 1 . 4244 ATD OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . -5.451 . 7.119 . 5.223 . -0.299 -0.588 -4.444 2 . 4244 ATD OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . -3.469 . 6.422 . 6.699 . 1.690 0.901 -4.886 3 . 4244 ATD OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . -3.117 . 7.102 . 4.296 . 1.920 -1.311 -3.485 4 . 4244 ATD O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -8.444 . 3.779 . 6.545 . -3.794 0.239 -1.511 5 . 4244 ATD C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -7.678 . 4.212 . 5.448 . -2.536 -0.278 -1.949 6 . 4244 ATD C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -6.187 . 3.975 . 5.635 . -1.408 0.375 -1.147 7 . 4244 ATD O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -5.783 . 2.666 . 5.955 . -1.553 0.057 0.242 8 . 4244 ATD C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . -5.399 . 4.357 . 4.403 . -0.045 -0.177 -1.614 9 . 4244 ATD O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -4.199 . 4.972 . 4.784 . 0.605 0.738 -2.497 10 . 4244 ATD C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . -5.170 . 3.029 . 3.693 . 0.734 -0.304 -0.277 11 . 4244 ATD C1' C1' C1' C1* . C . . S 0 . . . 1 no no . . . . -5.233 . 2.014 . 4.824 . -0.410 -0.685 0.695 12 . 4244 ATD N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -3.846 . 1.540 . 5.049 . -0.063 -0.300 2.065 13 . 4244 ATD C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -3.436 . 0.330 . 4.483 . 0.206 0.987 2.347 14 . 4244 ATD O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -4.154 . -0.354 . 3.763 . 0.159 1.817 1.460 15 . 4244 ATD N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -2.161 . -0.090 . 4.796 . 0.528 1.369 3.597 16 . 4244 ATD C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -1.272 . 0.568 . 5.625 . 0.580 0.461 4.593 17 . 4244 ATD O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -0.176 . 0.060 . 5.837 . 0.870 0.805 5.724 18 . 4244 ATD C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -1.758 . 1.852 . 6.133 . 0.302 -0.897 4.309 19 . 4244 ATD C5M C5M C5M C5M . C . . N 0 . . . 1 no no . . . . -0.943 . 2.715 . 7.070 . 0.358 -1.933 5.402 20 . 4244 ATD C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -2.983 . 2.305 . 5.785 . -0.017 -1.253 3.046 21 . 4244 ATD HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . -2.619 . 6.007 . 6.797 . 1.879 0.374 -5.675 22 . 4244 ATD HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . -2.267 . 6.687 . 4.394 . 2.722 -0.935 -3.095 23 . 4244 ATD HO'5 HO'5 HO'5 5HO* . H . . N 0 . . . 0 no no . . . . -9.375 . 3.927 . 6.428 . -4.475 -0.197 -2.040 24 . 4244 ATD H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . -7.891 . 5.264 . 5.244 . -2.402 -0.059 -3.009 25 . 4244 ATD H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . -7.964 . 3.642 . 4.597 . -2.513 -1.356 -1.795 26 . 4244 ATD H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -5.884 . 4.580 . 6.437 . -1.435 1.456 -1.285 27 . 4244 ATD H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -5.933 . 5.047 . 3.795 . -0.163 -1.152 -2.088 28 . 4244 ATD H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . -5.947 . 2.796 . 2.979 . 1.188 0.645 0.004 29 . 4244 ATD H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . -4.206 . 3.031 . 3.194 . 1.482 -1.094 -0.331 30 . 4244 ATD H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -5.897 . 1.167 . 4.639 . -0.610 -1.755 0.643 31 . 4244 ATD H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -1.896 . -1.006 . 4.442 . 0.719 2.301 3.783 32 . 4244 ATD H71 H71 H71 1H5M . H . . N 0 . . . 1 no no . . . . -0.386 . 2.088 . 7.767 . 0.632 -1.454 6.342 33 . 4244 ATD H72 H72 H72 2H5M . H . . N 0 . . . 1 no no . . . . -0.279 . 3.337 . 6.490 . -0.618 -2.404 5.506 34 . 4244 ATD H73 H73 H73 3H5M . H . . N 0 . . . 1 no no . . . . -1.592 . 3.380 . 7.637 . 1.101 -2.689 5.150 35 . 4244 ATD H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -3.314 . 3.282 . 6.093 . -0.235 -2.284 2.811 36 . 4244 ATD stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB P OP1 no N 1 . 4244 ATD 2 . SING P OP2 no N 2 . 4244 ATD 3 . SING P OP3 no N 3 . 4244 ATD 4 . SING P O3' no N 4 . 4244 ATD 5 . SING OP2 HOP2 no N 5 . 4244 ATD 6 . SING OP3 HOP3 no N 6 . 4244 ATD 7 . SING O5' C5' no N 7 . 4244 ATD 8 . SING O5' HO'5 no N 8 . 4244 ATD 9 . SING C5' C4' no N 9 . 4244 ATD 10 . SING C5' H5' no N 10 . 4244 ATD 11 . SING C5' H5'' no N 11 . 4244 ATD 12 . SING C4' O4' no N 12 . 4244 ATD 13 . SING C4' C3' no N 13 . 4244 ATD 14 . SING C4' H4' no N 14 . 4244 ATD 15 . SING O4' C1' no N 15 . 4244 ATD 16 . SING C3' O3' no N 16 . 4244 ATD 17 . SING C3' C2' no N 17 . 4244 ATD 18 . SING C3' H3' no N 18 . 4244 ATD 19 . SING C2' C1' no N 19 . 4244 ATD 20 . SING C2' H2' no N 20 . 4244 ATD 21 . SING C2' H2'' no N 21 . 4244 ATD 22 . SING C1' N1 no N 22 . 4244 ATD 23 . SING C1' H1' no N 23 . 4244 ATD 24 . SING N1 C2 no N 24 . 4244 ATD 25 . SING N1 C6 no N 25 . 4244 ATD 26 . DOUB C2 O2 no N 26 . 4244 ATD 27 . SING C2 N3 no N 27 . 4244 ATD 28 . SING N3 C4 no N 28 . 4244 ATD 29 . SING N3 H3 no N 29 . 4244 ATD 30 . DOUB C4 O4 no N 30 . 4244 ATD 31 . SING C4 C5 no N 31 . 4244 ATD 32 . SING C5 C5M no N 32 . 4244 ATD 33 . DOUB C5 C6 no N 33 . 4244 ATD 34 . SING C5M H71 no N 34 . 4244 ATD 35 . SING C5M H72 no N 35 . 4244 ATD 36 . SING C5M H73 no N 36 . 4244 ATD 37 . SING C6 H6 no N 37 . 4244 ATD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4244 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'alphaT decamer DNA' . . . 1 $alphaT_decamer_DNA . . 6.8 . . mM . . . . 4244 1 2 NaCl . . . . . . . 50 . . mM . . . . 4244 1 3 'Na phosphate' . . . . . . . 10 . . mM . . . . 4244 1 4 EDTA . . . . . . . 0.1 . . mM . . . . 4244 1 5 D2O . . . . . . . 100 . . % . . . . 4244 1 stop_ save_ save_sample_two _Sample.Sf_category sample _Sample.Sf_framecode sample_two _Sample.Entry_ID 4244 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Imino proton chemical shifts were obtained in the identical buffer as above, except the solvent was 90:10 H2O/D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'alphaT decamer DNA' . . . 1 $alphaT_decamer_DNA . . 6.8 . . mM . . . . 4244 2 2 NaCl . . . . . . . 50 . . mM . . . . 4244 2 3 'Na phosphate' . . . . . . . 10 . . mM . . . . 4244 2 4 EDTA . . . . . . . 0.1 . . mM . . . . 4244 2 5 D2O . . . . . . . 10 . . % . . . . 4244 2 6 H2O . . . . . . . 90 . . % . . . . 4244 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4244 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH* 6.5 0.1 n/a 4244 1 pressure 1 . atm 4244 1 temperature 303 0.1 K 4244 1 stop_ save_ ############################ # Computer software used # ############################ save_software_one _Software.Sf_category software _Software.Sf_framecode software_one _Software.Entry_ID 4244 _Software.ID 1 _Software.Name XWINNMR _Software.Version 1.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data acquisition and processing' 4244 1 stop_ save_ save_software_two _Software.Sf_category software _Software.Sf_framecode software_two _Software.Entry_ID 4244 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.33 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'assignment and cross-peak integration' 4244 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4244 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4244 _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_one Bruker AMX . 600 . . . 4244 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 4244 _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 NOESY . . . . . . . . . . . 1 $sample_one . . . . . . . . . . . . . . . . . . . . . . . . . . 4244 1 2 DQF-COSY . . . . . . . . . . . 1 $sample_one . . . . . . . . . . . . . . . . . . . . . . . . . . 4244 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4244 _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0000 internal cylindrical parallel temperature . 4244 1 P 31 H3PO4_85% 'phosphorus atom' . . . . ppm 0.00 external direct 2.471 'external in the sample' cylindrical parallel temperature . 4244 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_one _Assigned_chem_shift_list.Entry_ID 4244 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 NOESY . . . 4244 1 2 DQF-COSY . . . 4244 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DG H1 H 1 13.040 . . 1 . . . . . . . . 4244 1 2 . 1 1 1 1 DG H8 H 1 7.927 . . 1 . . . . . . . . 4244 1 3 . 1 1 1 1 DG H1' H 1 5.943 . . 1 . . . . . . . . 4244 1 4 . 1 1 1 1 DG H2' H 1 2.567 . . 1 . . . . . . . . 4244 1 5 . 1 1 1 1 DG H2'' H 1 2.744 . . 1 . . . . . . . . 4244 1 6 . 1 1 1 1 DG H3' H 1 4.835 . . 1 . . . . . . . . 4244 1 7 . 1 1 1 1 DG H4' H 1 4.226 . . 1 . . . . . . . . 4244 1 8 . 1 1 1 1 DG H5' H 1 3.693 . . 1 . . . . . . . . 4244 1 9 . 1 1 1 1 DG H5'' H 1 3.693 . . 1 . . . . . . . . 4244 1 10 . 1 1 2 2 DC H5 H 1 5.344 . . 1 . . . . . . . . 4244 1 11 . 1 1 2 2 DC H6 H 1 7.359 . . 1 . . . . . . . . 4244 1 12 . 1 1 2 2 DC H1' H 1 5.605 . . 1 . . . . . . . . 4244 1 13 . 1 1 2 2 DC H2' H 1 2.015 . . 1 . . . . . . . . 4244 1 14 . 1 1 2 2 DC H2'' H 1 2.347 . . 1 . . . . . . . . 4244 1 15 . 1 1 2 2 DC H3' H 1 4.832 . . 1 . . . . . . . . 4244 1 16 . 1 1 2 2 DC H4' H 1 4.149 . . 1 . . . . . . . . 4244 1 17 . 1 1 2 2 DC H5' H 1 4.098 . . 1 . . . . . . . . 4244 1 18 . 1 1 2 2 DC H5'' H 1 4.098 . . 1 . . . . . . . . 4244 1 19 . 1 1 2 2 DC P P 31 -0.54 . . 1 . . . . . . . . 4244 1 20 . 1 1 3 3 DG H1 H 1 12.751 . . 1 . . . . . . . . 4244 1 21 . 1 1 3 3 DG H8 H 1 7.822 . . 1 . . . . . . . . 4244 1 22 . 1 1 3 3 DG H1' H 1 5.598 . . 1 . . . . . . . . 4244 1 23 . 1 1 3 3 DG H2' H 1 2.648 . . 1 . . . . . . . . 4244 1 24 . 1 1 3 3 DG H2'' H 1 2.801 . . 1 . . . . . . . . 4244 1 25 . 1 1 3 3 DG H3' H 1 5.003 . . 1 . . . . . . . . 4244 1 26 . 1 1 3 3 DG H4' H 1 4.336 . . 1 . . . . . . . . 4244 1 27 . 1 1 3 3 DG H5' H 1 4.013 . . 1 . . . . . . . . 4244 1 28 . 1 1 3 3 DG H5'' H 1 4.013 . . 1 . . . . . . . . 4244 1 29 . 1 1 3 3 DG P P 31 -0.24 . . 1 . . . . . . . . 4244 1 30 . 1 1 4 4 DA H2 H 1 7.207 . . 1 . . . . . . . . 4244 1 31 . 1 1 4 4 DA H8 H 1 8.043 . . 1 . . . . . . . . 4244 1 32 . 1 1 4 4 DA H1' H 1 5.960 . . 1 . . . . . . . . 4244 1 33 . 1 1 4 4 DA H2' H 1 2.639 . . 1 . . . . . . . . 4244 1 34 . 1 1 4 4 DA H2'' H 1 2.931 . . 1 . . . . . . . . 4244 1 35 . 1 1 4 4 DA H3' H 1 5.048 . . 1 . . . . . . . . 4244 1 36 . 1 1 4 4 DA H4' H 1 4.446 . . 1 . . . . . . . . 4244 1 37 . 1 1 4 4 DA H5' H 1 4.202 . . 1 . . . . . . . . 4244 1 38 . 1 1 4 4 DA H5'' H 1 4.202 . . 1 . . . . . . . . 4244 1 39 . 1 1 4 4 DA P P 31 -0.77 . . 1 . . . . . . . . 4244 1 40 . 1 1 5 5 DA H2 H 1 7.668 . . 1 . . . . . . . . 4244 1 41 . 1 1 5 5 DA H8 H 1 8.139 . . 1 . . . . . . . . 4244 1 42 . 1 1 5 5 DA H1' H 1 6.150 . . 1 . . . . . . . . 4244 1 43 . 1 1 5 5 DA H2' H 1 2.567 . . 1 . . . . . . . . 4244 1 44 . 1 1 5 5 DA H2'' H 1 2.927 . . 1 . . . . . . . . 4244 1 45 . 1 1 5 5 DA H3' H 1 5.015 . . 1 . . . . . . . . 4244 1 46 . 1 1 5 5 DA H4' H 1 4.452 . . 1 . . . . . . . . 4244 1 47 . 1 1 5 5 DA H5' H 1 4.245 . . 1 . . . . . . . . 4244 1 48 . 1 1 5 5 DA H5'' H 1 4.245 . . 1 . . . . . . . . 4244 1 49 . 1 1 5 5 DA P P 31 -0.65 . . 1 . . . . . . . . 4244 1 50 . 1 1 6 6 DT H3 H 1 13.950 . . 1 . . . . . . . . 4244 1 51 . 1 1 6 6 DT H6 H 1 7.190 . . 1 . . . . . . . . 4244 1 52 . 1 1 6 6 DT H71 H 1 1.312 . . 1 . . . . . . . . 4244 1 53 . 1 1 6 6 DT H72 H 1 1.312 . . 1 . . . . . . . . 4244 1 54 . 1 1 6 6 DT H73 H 1 1.312 . . 1 . . . . . . . . 4244 1 55 . 1 1 6 6 DT H1' H 1 5.922 . . 1 . . . . . . . . 4244 1 56 . 1 1 6 6 DT H2' H 1 2.173 . . 1 . . . . . . . . 4244 1 57 . 1 1 6 6 DT H2'' H 1 2.295 . . 1 . . . . . . . . 4244 1 58 . 1 1 6 6 DT H3' H 1 4.855 . . 1 . . . . . . . . 4244 1 59 . 1 1 6 6 DT H4' H 1 4.238 . . 1 . . . . . . . . 4244 1 60 . 1 1 6 6 DT H5' H 1 4.123 . . 1 . . . . . . . . 4244 1 61 . 1 1 6 6 DT H5'' H 1 4.123 . . 1 . . . . . . . . 4244 1 62 . 1 1 6 6 DT P P 31 -0.84 . . 1 . . . . . . . . 4244 1 63 . 1 1 7 7 ATD H3 H 1 13.535 . . 1 . . . . . . . . 4244 1 64 . 1 1 7 7 ATD H6 H 1 7.531 . . 1 . . . . . . . . 4244 1 65 . 1 1 7 7 ATD H71 H 1 1.567 . . 1 . . . . . . . . 4244 1 66 . 1 1 7 7 ATD H72 H 1 1.567 . . 1 . . . . . . . . 4244 1 67 . 1 1 7 7 ATD H73 H 1 1.567 . . 1 . . . . . . . . 4244 1 68 . 1 1 7 7 ATD H1' H 1 6.083 . . 1 . . . . . . . . 4244 1 69 . 1 1 7 7 ATD H2' H 1 2.876 . . 1 . . . . . . . . 4244 1 70 . 1 1 7 7 ATD H2'' H 1 1.936 . . 1 . . . . . . . . 4244 1 71 . 1 1 7 7 ATD H3' H 1 5.002 . . 1 . . . . . . . . 4244 1 72 . 1 1 7 7 ATD H4' H 1 4.752 . . 1 . . . . . . . . 4244 1 73 . 1 1 7 7 ATD H5' H 1 4.091 . . 1 . . . . . . . . 4244 1 74 . 1 1 7 7 ATD H5'' H 1 3.876 . . 1 . . . . . . . . 4244 1 75 . 1 1 7 7 ATD P P 31 -2.14 . . 1 . . . . . . . . 4244 1 76 . 1 1 8 8 DC H5 H 1 5.671 . . 1 . . . . . . . . 4244 1 77 . 1 1 8 8 DC H6 H 1 7.566 . . 1 . . . . . . . . 4244 1 78 . 1 1 8 8 DC H1' H 1 5.788 . . 1 . . . . . . . . 4244 1 79 . 1 1 8 8 DC H2' H 1 2.005 . . 1 . . . . . . . . 4244 1 80 . 1 1 8 8 DC H2'' H 1 2.441 . . 1 . . . . . . . . 4244 1 81 . 1 1 8 8 DC H3' H 1 4.720 . . 1 . . . . . . . . 4244 1 82 . 1 1 8 8 DC H4' H 1 4.199 . . 1 . . . . . . . . 4244 1 83 . 1 1 8 8 DC P P 31 0.77 . . 1 . . . . . . . . 4244 1 84 . 1 1 9 9 DG H1 H 1 12.993 . . 1 . . . . . . . . 4244 1 85 . 1 1 9 9 DG H8 H 1 7.903 . . 1 . . . . . . . . 4244 1 86 . 1 1 9 9 DG H1' H 1 5.934 . . 1 . . . . . . . . 4244 1 87 . 1 1 9 9 DG H2' H 1 2.588 . . 1 . . . . . . . . 4244 1 88 . 1 1 9 9 DG H2'' H 1 2.722 . . 1 . . . . . . . . 4244 1 89 . 1 1 9 9 DG H3' H 1 4.969 . . 1 . . . . . . . . 4244 1 90 . 1 1 9 9 DG H4' H 1 4.344 . . 1 . . . . . . . . 4244 1 91 . 1 1 9 9 DG H5' H 1 4.043 . . 1 . . . . . . . . 4244 1 92 . 1 1 9 9 DG H5'' H 1 4.043 . . 1 . . . . . . . . 4244 1 93 . 1 1 9 9 DG P P 31 -0.57 . . 1 . . . . . . . . 4244 1 94 . 1 1 10 10 DC H5 H 1 5.375 . . 1 . . . . . . . . 4244 1 95 . 1 1 10 10 DC H6 H 1 7.404 . . 1 . . . . . . . . 4244 1 96 . 1 1 10 10 DC H1' H 1 6.161 . . 1 . . . . . . . . 4244 1 97 . 1 1 10 10 DC H2' H 1 2.176 . . 1 . . . . . . . . 4244 1 98 . 1 1 10 10 DC H2'' H 1 2.176 . . 1 . . . . . . . . 4244 1 99 . 1 1 10 10 DC H3' H 1 4.481 . . 1 . . . . . . . . 4244 1 100 . 1 1 10 10 DC H4' H 1 4.041 . . 1 . . . . . . . . 4244 1 101 . 1 1 10 10 DC H5' H 1 4.228 . . 1 . . . . . . . . 4244 1 102 . 1 1 10 10 DC H5'' H 1 4.228 . . 1 . . . . . . . . 4244 1 103 . 1 1 10 10 DC P P 31 -0.37 . . 1 . . . . . . . . 4244 1 stop_ save_