data_34615 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34615 _Entry.Title ; Hybrid-2R quadruplex-duplex with (-p-p-l) topology and 3 syn residues ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-29 _Entry.Accession_date 2021-03-29 _Entry.Last_release_date 2021-04-05 _Entry.Original_release_date 2021-04-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 S. Mohr S. . . . 34615 2 Y. Vianney Y. M. . . 34615 3 K. Weisz K. . . . 34615 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34615 'Hybrid topology' . 34615 'Quadruplex-Duplex Hybrid' . 34615 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34615 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 26 34615 '1H chemical shifts' 177 34615 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-06-09 2021-03-29 update BMRB 'update entry citation' 34615 1 . . 2021-05-14 2021-03-29 original author 'original release' 34615 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7O1H 'BMRB Entry Tracking System' 34615 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34615 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33955615 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Expanding the Topological Landscape by a G-Column Flip of a Parallel G-Quadruplex ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full . _Citation.Journal_volume 27 _Citation.Journal_issue 40 _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 10437 _Citation.Page_last 10447 _Citation.Year 2021 _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 S. Mohr S. . . . 34615 1 2 J. Jana J. . . . 34615 1 3 Y. Vianney Y. M. . . 34615 1 4 K. Weisz K. . . . 34615 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34615 _Assembly.ID 1 _Assembly.Name 'DNA (31-MER)' _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 unit_1 1 $entity_1 A A yes . . . . . . 34615 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34615 _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 _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XGAGGGTGGGTGGGACGCGC AGCGTXGXTAA ; _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 31 _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 9873.078 _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 . THM . 34615 1 2 . DG . 34615 1 3 . DA . 34615 1 4 . DG . 34615 1 5 . DG . 34615 1 6 . DG . 34615 1 7 . DT . 34615 1 8 . DG . 34615 1 9 . DG . 34615 1 10 . DG . 34615 1 11 . DT . 34615 1 12 . DG . 34615 1 13 . DG . 34615 1 14 . DG . 34615 1 15 . DA . 34615 1 16 . DC . 34615 1 17 . DG . 34615 1 18 . DC . 34615 1 19 . DG . 34615 1 20 . DC . 34615 1 21 . DA . 34615 1 22 . DG . 34615 1 23 . DC . 34615 1 24 . DG . 34615 1 25 . DT . 34615 1 26 . BGM . 34615 1 27 . DG . 34615 1 28 . BGM . 34615 1 29 . DT . 34615 1 30 . DA . 34615 1 31 . DA . 34615 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 . THM 1 1 34615 1 . DG 2 2 34615 1 . DA 3 3 34615 1 . DG 4 4 34615 1 . DG 5 5 34615 1 . DG 6 6 34615 1 . DT 7 7 34615 1 . DG 8 8 34615 1 . DG 9 9 34615 1 . DG 10 10 34615 1 . DT 11 11 34615 1 . DG 12 12 34615 1 . DG 13 13 34615 1 . DG 14 14 34615 1 . DA 15 15 34615 1 . DC 16 16 34615 1 . DG 17 17 34615 1 . DC 18 18 34615 1 . DG 19 19 34615 1 . DC 20 20 34615 1 . DA 21 21 34615 1 . DG 22 22 34615 1 . DC 23 23 34615 1 . DG 24 24 34615 1 . DT 25 25 34615 1 . BGM 26 26 34615 1 . DG 27 27 34615 1 . BGM 28 28 34615 1 . DT 29 29 34615 1 . DA 30 30 34615 1 . DA 31 31 34615 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 34615 _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' . . . . . synthetic construct . . . . . . . . . . . . . 34615 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 34615 _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' . . . . . . . . . . . . . . . . 34615 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BGM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BGM _Chem_comp.Entry_ID 34615 _Chem_comp.ID BGM _Chem_comp.Provenance PDB _Chem_comp.Name 8-BROMO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code BGM _Chem_comp.PDB_code BGM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code BGM _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 24 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H13BrN5O7P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)5-1-3(17)4(23-5)2-22-24(19,20)21/h3-5,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,5+/m0/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID 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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H13 Br N5 O7 P' _Chem_comp.Formula_weight 426.117 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1N7A _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C(C(OC1n2c3c(nc2Br)C(=O)NC(=N3)N)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 34615 BGM C1[C@@H]([C@H](O[C@H]1n2c3c(nc2Br)C(=O)NC(=N3)N)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34615 BGM ; InChI=1S/C10H13BrN5O7P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)5-1-3(17)4(23-5)2-22-24(19,20)21/h3-5,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,5+/m0/s1 ; InChI InChI 1.03 34615 BGM KUFMHNJQBUZBPA-VPENINKCSA-N InChIKey InChI 1.03 34615 BGM NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1 SMILES_CANONICAL CACTVS 3.341 34615 BGM NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1 SMILES CACTVS 3.341 34615 BGM O=C1c2nc(Br)n(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O SMILES ACDLabs 10.04 34615 BGM 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 "8-bromo-2'-deoxyguanosine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 34615 BGM '[(2R,3S,5R)-5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34615 BGM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P P P P . P . . N 0 . . . 1 N N . . . . 11.870 . 17.189 . 57.614 . 1.884 -1.918 -4.898 1 . 34615 BGM OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 12.970 . 18.062 . 58.071 . 2.848 -1.580 -5.997 2 . 34615 BGM OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 10.861 . 17.778 . 56.725 . 0.345 -1.506 -5.177 3 . 34615 BGM O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 12.533 . 15.896 . 56.982 . 2.211 -1.232 -3.468 4 . 34615 BGM C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 11.692 . 14.763 . 56.713 . 1.348 -1.500 -2.377 5 . 34615 BGM C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 12.607 . 13.719 . 56.107 . 2.156 -1.432 -1.088 6 . 34615 BGM O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 11.998 . 12.424 . 56.238 . 2.678 -0.093 -0.958 7 . 34615 BGM C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 11.998 . 11.748 . 54.968 . 2.101 0.516 0.211 8 . 34615 BGM N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 10.821 . 10.901 . 54.966 . 1.818 1.923 -0.049 9 . 34615 BGM C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 9.480 . 11.209 . 55.074 . 1.884 2.962 0.852 10 . 34615 BGM N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 8.682 . 10.178 . 55.088 . 1.567 4.121 0.309 11 . 34615 BGM C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 9.561 . 9.109 . 54.981 . 1.288 3.811 -0.989 12 . 34615 BGM C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 10.863 . 9.534 . 54.910 . 1.433 2.468 -1.242 13 . 34615 BGM N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 11.976 . 8.784 . 54.817 . 1.247 1.795 -2.398 14 . 34615 BGM C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 11.714 . 7.492 . 54.786 . 0.875 2.572 -3.392 15 . 34615 BGM N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 12.732 . 6.642 . 54.717 . 0.635 2.081 -4.649 16 . 34615 BGM N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 10.453 . 6.956 . 54.851 . 0.695 3.968 -3.243 17 . 34615 BGM C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 9.304 . 7.724 . 54.955 . 0.883 4.686 -2.054 18 . 34615 BGM O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 8.187 . 7.153 . 55.010 . 0.727 5.893 -1.922 19 . 34615 BGM C2' C2' C2' C2* . C . . N 0 . . . 1 N N . . . . 12.016 . 12.862 . 53.945 . 0.878 -0.312 0.578 20 . 34615 BGM C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 12.962 . 13.861 . 54.630 . 1.309 -1.697 0.152 21 . 34615 BGM O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 14.348 . 13.554 . 54.447 . 2.127 -2.250 1.180 22 . 34615 BGM OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . . . . . . . 1.788 -3.490 -4.532 23 . 34615 BGM BR BR BR BR . BR . . N 0 . . . 0 N N . . . . . . . . . . 2.374 2.788 2.685 24 . 34615 BGM HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 10.153 . 17.216 . 56.431 . -0.064 -1.754 -6.033 25 . 34615 BGM H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . 11.126 . 14.402 . 57.603 . 0.551 -0.756 -2.359 26 . 34615 BGM H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . 10.804 . 15.002 . 56.082 . 0.917 -2.495 -2.497 27 . 34615 BGM H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 13.555 . 13.860 . 56.675 . 3.008 -2.117 -1.157 28 . 34615 BGM H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 12.860 . 11.076 . 54.746 . 2.853 0.503 1.007 29 . 34615 BGM H21 H21 H21 1H2 . H . . N 0 . . . 1 N N . . . . 12.529 . 5.642 . 54.693 . 0.993 2.585 -5.428 30 . 34615 BGM H22 H22 H22 2H2 . H . . N 0 . . . 1 N N . . . . 13.375 . 6.831 . 55.485 . 0.113 1.240 -4.735 31 . 34615 BGM H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 10.365 . 5.940 . 54.820 . 0.406 4.493 -4.064 32 . 34615 BGM H2' H2' H2' 1H2* . H . . N 0 . . . 1 N N . . . . 12.300 . 12.560 . 52.909 . 0.008 0.008 -0.009 33 . 34615 BGM H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 N N . . . . 11.017 . 13.265 . 53.654 . 0.635 -0.225 1.641 34 . 34615 BGM H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 12.833 . 14.885 . 54.208 . 0.475 -2.383 -0.018 35 . 34615 BGM HO3' HO3' HO3' H3T . H . . N 0 . . . 0 N Y . . . . 14.569 . 13.642 . 53.527 . 2.928 -1.706 1.218 36 . 34615 BGM HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . -0.707 . -0.561 . -0.294 . 1.686 -4.141 -5.258 37 . 34615 BGM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB P OP1 N N 1 . 34615 BGM 2 . SING P OP2 N N 2 . 34615 BGM 3 . SING P O5' N N 3 . 34615 BGM 4 . SING P OP3 N N 4 . 34615 BGM 5 . SING OP2 HOP2 N N 5 . 34615 BGM 6 . SING O5' C5' N N 6 . 34615 BGM 7 . SING C5' C4' N N 7 . 34615 BGM 8 . SING C5' H5' N N 8 . 34615 BGM 9 . SING C5' H5'' N N 9 . 34615 BGM 10 . SING C4' O4' N N 10 . 34615 BGM 11 . SING C4' C3' N N 11 . 34615 BGM 12 . SING C4' H4' N N 12 . 34615 BGM 13 . SING O4' C1' N N 13 . 34615 BGM 14 . SING C1' N9 N N 14 . 34615 BGM 15 . SING C1' C2' N N 15 . 34615 BGM 16 . SING C1' H1' N N 16 . 34615 BGM 17 . SING N9 C8 Y N 17 . 34615 BGM 18 . SING N9 C4 Y N 18 . 34615 BGM 19 . DOUB C8 N7 Y N 19 . 34615 BGM 20 . SING C8 BR N N 20 . 34615 BGM 21 . SING N7 C5 Y N 21 . 34615 BGM 22 . DOUB C5 C4 Y N 22 . 34615 BGM 23 . SING C5 C6 N N 23 . 34615 BGM 24 . SING C4 N3 N N 24 . 34615 BGM 25 . DOUB N3 C2 N N 25 . 34615 BGM 26 . SING C2 N2 N N 26 . 34615 BGM 27 . SING C2 N1 N N 27 . 34615 BGM 28 . SING N2 H21 N N 28 . 34615 BGM 29 . SING N2 H22 N N 29 . 34615 BGM 30 . SING N1 C6 N N 30 . 34615 BGM 31 . SING N1 H1 N N 31 . 34615 BGM 32 . DOUB C6 O6 N N 32 . 34615 BGM 33 . SING C2' C3' N N 33 . 34615 BGM 34 . SING C2' H2' N N 34 . 34615 BGM 35 . SING C2' H2'' N N 35 . 34615 BGM 36 . SING C3' O3' N N 36 . 34615 BGM 37 . SING C3' H3' N N 37 . 34615 BGM 38 . SING O3' HO3' N N 38 . 34615 BGM 39 . SING OP3 HOP3 N N 39 . 34615 BGM stop_ save_ save_chem_comp_THM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_THM _Chem_comp.Entry_ID 34615 _Chem_comp.ID THM _Chem_comp.Provenance PDB _Chem_comp.Name THYMIDINE _Chem_comp.Type 'DNA OH 5 PRIME TERMINUS' _Chem_comp.BMRB_code THM _Chem_comp.PDB_code THM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code THM _Chem_comp.Number_atoms_all 31 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 "DEOXYTHYMIDINE; 2'-DEOXYTHYMIDINE" _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H14 N2 O5' _Chem_comp.Formula_weight 242.229 _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 1KIM _Chem_comp.Processing_site EBI _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)O SMILES 'OpenEye OEToolkits' 1.5.0 34615 THM CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34615 THM CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O SMILES_CANONICAL CACTVS 3.341 34615 THM CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O SMILES CACTVS 3.341 34615 THM IQFYYKKMVGJFEH-XLPZGREQSA-N InChIKey InChI 1.03 34615 THM InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 InChI InChI 1.03 34615 THM O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO SMILES ACDLabs 10.04 34615 THM 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 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34615 THM thymidine 'SYSTEMATIC NAME' ACDLabs 10.04 34615 THM 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 O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 17.080 . 94.434 . 44.011 . 2.274 -0.724 -3.790 1 . 34615 THM C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 16.780 . 95.210 . 45.165 . 1.208 0.202 -3.574 2 . 34615 THM C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 17.626 . 96.447 . 45.302 . 0.116 -0.463 -2.735 3 . 34615 THM O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 18.982 . 96.128 . 45.630 . 0.600 -0.760 -1.406 4 . 34615 THM C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 17.760 . 97.332 . 44.178 . -1.055 0.519 -2.484 5 . 34615 THM O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 18.323 . 98.514 . 44.657 . -1.993 0.481 -3.562 6 . 34615 THM C2' C2' C2' C2* . C . . N 0 . . . 1 N N . . . . 18.903 . 96.738 . 43.506 . -1.681 -0.046 -1.186 7 . 34615 THM C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 19.875 . 96.449 . 44.597 . -0.554 -0.889 -0.560 8 . 34615 THM N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 20.731 . 95.216 . 44.411 . -0.246 -0.391 0.782 9 . 34615 THM C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 22.075 . 95.429 . 44.582 . 0.165 0.879 0.943 10 . 34615 THM O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 22.533 . 96.539 . 44.822 . 0.278 1.600 -0.029 11 . 34615 THM N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 22.877 . 94.370 . 44.420 . 0.454 1.363 2.165 12 . 34615 THM C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 22.432 . 93.082 . 44.088 . 0.329 0.578 3.254 13 . 34615 THM O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 23.259 . 92.155 . 43.945 . 0.590 1.015 4.360 14 . 34615 THM C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 20.989 . 92.899 . 43.924 . -0.098 -0.762 3.099 15 . 34615 THM C5M C5M C5M C5M . C . . N 0 . . . 1 N N . . . . 20.433 . 91.458 . 43.577 . -0.241 -1.662 4.299 16 . 34615 THM C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 20.205 . 93.954 . 44.081 . -0.382 -1.222 1.861 17 . 34615 THM HO5' HO5' HO5' *HO5 . H . . N 0 . . . 0 N N . . . . 16.545 . 93.653 . 43.924 . 2.939 -0.266 -4.322 18 . 34615 THM H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 15.696 . 95.470 . 45.192 . 0.792 0.508 -4.534 19 . 34615 THM H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 16.845 . 94.585 . 46.086 . 1.588 1.077 -3.047 20 . 34615 THM H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 17.039 . 96.972 . 46.091 . -0.241 -1.370 -3.222 21 . 34615 THM H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 16.814 . 97.484 . 43.606 . -0.686 1.532 -2.328 22 . 34615 THM HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N N . . . . 18.411 . 99.099 . 43.913 . -2.738 1.040 -3.303 23 . 34615 THM H2'1 H2'1 H2'1 1H2* . H . . N 0 . . . 0 N N . . . . 18.649 . 95.852 . 42.877 . -2.542 -0.673 -1.420 24 . 34615 THM H2'2 H2'2 H2'2 2H2* . H . . N 0 . . . 0 N N . . . . 19.319 . 97.362 . 42.681 . -1.969 0.764 -0.517 25 . 34615 THM H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 20.593 . 97.293 . 44.715 . -0.859 -1.934 -0.506 26 . 34615 THM HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 23.871 . 94.552 . 44.555 . 0.750 2.281 2.263 27 . 34615 THM HM51 HM51 HM51 1HM5 . H . . N 0 . . . 0 N N . . . . 19.333 . 91.318 . 43.452 . 0.031 -1.112 5.200 28 . 34615 THM HM52 HM52 HM52 2HM5 . H . . N 0 . . . 0 N N . . . . 20.948 . 91.085 . 42.661 . -1.275 -1.999 4.378 29 . 34615 THM HM53 HM53 HM53 3HM5 . H . . N 0 . . . 0 N N . . . . 20.801 . 90.736 . 44.343 . 0.414 -2.525 4.186 30 . 34615 THM H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 19.124 . 93.783 . 43.938 . -0.713 -2.240 1.723 31 . 34615 THM 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 O5' C5' N N 1 . 34615 THM 2 . SING O5' HO5' N N 2 . 34615 THM 3 . SING C5' C4' N N 3 . 34615 THM 4 . SING C5' H5'1 N N 4 . 34615 THM 5 . SING C5' H5'2 N N 5 . 34615 THM 6 . SING C4' O4' N N 6 . 34615 THM 7 . SING C4' C3' N N 7 . 34615 THM 8 . SING C4' H4' N N 8 . 34615 THM 9 . SING O4' C1' N N 9 . 34615 THM 10 . SING C3' O3' N N 10 . 34615 THM 11 . SING C3' C2' N N 11 . 34615 THM 12 . SING C3' H3' N N 12 . 34615 THM 13 . SING O3' HO3' N N 13 . 34615 THM 14 . SING C2' C1' N N 14 . 34615 THM 15 . SING C2' H2'1 N N 15 . 34615 THM 16 . SING C2' H2'2 N N 16 . 34615 THM 17 . SING C1' N1 N N 17 . 34615 THM 18 . SING C1' H1' N N 18 . 34615 THM 19 . SING N1 C2 N N 19 . 34615 THM 20 . SING N1 C6 N N 20 . 34615 THM 21 . DOUB C2 O2 N N 21 . 34615 THM 22 . SING C2 N3 N N 22 . 34615 THM 23 . SING N3 C4 N N 23 . 34615 THM 24 . SING N3 HN3 N N 24 . 34615 THM 25 . DOUB C4 O4 N N 25 . 34615 THM 26 . SING C4 C5 N N 26 . 34615 THM 27 . SING C5 C5M N N 27 . 34615 THM 28 . DOUB C5 C6 N N 28 . 34615 THM 29 . SING C5M HM51 N N 29 . 34615 THM 30 . SING C5M HM52 N N 30 . 34615 THM 31 . SING C5M HM53 N N 31 . 34615 THM 32 . SING C6 H6 N N 32 . 34615 THM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34615 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM no DNA (31-MER), 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA (31-MER)' 'natural abundance' 1 $assembly 1 $entity_1 . . 0.3 . . mM . . . . 34615 1 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 34615 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 34615 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 10 . mM 34615 1 pH 7.0 . pH 34615 1 pressure 1 . atm 34615 1 temperature 303 . K 34615 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34615 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34615 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34615 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34615 _Software.ID 2 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34615 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34615 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34615 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 3.0.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34615 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34615 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34615 _Software.ID 4 _Software.Type . _Software.Name Amber _Software.Version 16 _Software.DOI . _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' . . 34615 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34615 4 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 34615 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 34615 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 'AVANCE NEO' . 600 . . . 34615 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 34615 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34615 1 2 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34615 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 34615 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methylene carbons' . . . . ppm 4.73 internal indirect 0.25144953 . . . . . 34615 1 H 1 water protons . . . . ppm 4.73 internal direct 1 . . . . . 34615 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34615 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 34615 1 2 '2D 1H-13C HSQC aromatic' . . . 34615 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 THM H1' H 1 5.955 0.002 . 1 . . 232 . A 1 THM H1' . 34615 1 2 . 1 . 1 1 1 THM H2' H 1 1.601 0.003 . 1 . . 234 . A 1 THM H2' . 34615 1 3 . 1 . 1 1 1 THM H2'' H 1 1.987 0.001 . 1 . . 233 . A 1 THM H2'' . 34615 1 4 . 1 . 1 1 1 THM H3' H 1 4.387 0.0 . 1 . . 318 . A 1 THM H3' . 34615 1 5 . 1 . 1 1 1 THM H6 H 1 7.313 0.001 . 1 . . 231 . A 1 THM H6 . 34615 1 6 . 1 . 1 1 1 THM H71 H 1 1.737 0.001 . 1 . . 268 . A 1 THM H71 . 34615 1 7 . 1 . 1 1 1 THM H72 H 1 1.737 0.001 . 1 . . 268 . A 1 THM H72 . 34615 1 8 . 1 . 1 1 1 THM H73 H 1 1.737 0.001 . 1 . . 268 . A 1 THM H73 . 34615 1 9 . 1 . 1 1 1 THM C6 C 13 139.340 . . 1 . . 244 . A 1 THM C6 . 34615 1 10 . 1 . 1 2 2 DG H1' H 1 5.528 0.003 . 1 . . 236 . A 2 DG H1' . 34615 1 11 . 1 . 1 2 2 DG H2' H 1 2.237 0.0 . 2 . . 237 . A 2 DG H2' . 34615 1 12 . 1 . 1 2 2 DG H2'' H 1 2.299 0.0 . 2 . . 238 . A 2 DG H2'' . 34615 1 13 . 1 . 1 2 2 DG H3' H 1 4.666 0.003 . 1 . . 319 . A 2 DG H3' . 34615 1 14 . 1 . 1 2 2 DG H8 H 1 7.439 0.001 . 1 . . 235 . A 2 DG H8 . 34615 1 15 . 1 . 1 2 2 DG C8 C 13 139.073 . . 1 . . 243 . A 2 DG C8 . 34615 1 16 . 1 . 1 3 3 DA H1' H 1 5.873 0.002 . 1 . . 239 . A 3 DA H1' . 34615 1 17 . 1 . 1 3 3 DA H2 H 1 7.742 0.001 . 1 . . 230 . A 3 DA H2 . 34615 1 18 . 1 . 1 3 3 DA H2' H 1 2.364 0.001 . 1 . . 241 . A 3 DA H2' . 34615 1 19 . 1 . 1 3 3 DA H2'' H 1 2.809 0.001 . 1 . . 240 . A 3 DA H2'' . 34615 1 20 . 1 . 1 3 3 DA H3' H 1 4.732 0.003 . 1 . . 321 . A 3 DA H3' . 34615 1 21 . 1 . 1 3 3 DA H8 H 1 8.044 0.001 . 1 . . 155 . A 3 DA H8 . 34615 1 22 . 1 . 1 3 3 DA C2 C 13 154.914 . . 1 . . 245 . A 3 DA C2 . 34615 1 23 . 1 . 1 3 3 DA C8 C 13 141.466 . . 1 . . 242 . A 3 DA C8 . 34615 1 24 . 1 . 1 4 4 DG H1 H 1 11.012 0.001 . 1 . . 152 . A 4 DG H1 . 34615 1 25 . 1 . 1 4 4 DG H1' H 1 5.990 0.004 . 1 . . 159 . A 4 DG H1' . 34615 1 26 . 1 . 1 4 4 DG H2' H 1 2.665 0.002 . 1 . . 181 . A 4 DG H2' . 34615 1 27 . 1 . 1 4 4 DG H2'' H 1 2.997 . . 1 . . 182 . A 4 DG H2'' . 34615 1 28 . 1 . 1 4 4 DG H3' H 1 4.899 0.003 . 1 . . 320 . A 4 DG H3' . 34615 1 29 . 1 . 1 4 4 DG H8 H 1 7.883 0.001 . 1 . . 143 . A 4 DG H8 . 34615 1 30 . 1 . 1 4 4 DG C8 C 13 137.684 . . 1 . . 219 . A 4 DG C8 . 34615 1 31 . 1 . 1 5 5 DG H1 H 1 11.257 0.002 . 1 . . 151 . A 5 DG H1 . 34615 1 32 . 1 . 1 5 5 DG H1' H 1 6.177 0.002 . 1 . . 158 . A 5 DG H1' . 34615 1 33 . 1 . 1 5 5 DG H2' H 1 2.542 . . 1 . . 184 . A 5 DG H2' . 34615 1 34 . 1 . 1 5 5 DG H2'' H 1 2.905 0.002 . 1 . . 183 . A 5 DG H2'' . 34615 1 35 . 1 . 1 5 5 DG H3' H 1 4.798 0.003 . 1 . . 322 . A 5 DG H3' . 34615 1 36 . 1 . 1 5 5 DG H8 H 1 7.588 0.001 . 1 . . 154 . A 5 DG H8 . 34615 1 37 . 1 . 1 5 5 DG C8 C 13 137.200 . . 1 . . 213 . A 5 DG C8 . 34615 1 38 . 1 . 1 6 6 DG H1 H 1 11.102 0.002 . 1 . . 153 . A 6 DG H1 . 34615 1 39 . 1 . 1 6 6 DG H1' H 1 6.418 0.0 . 1 . . 157 . A 6 DG H1' . 34615 1 40 . 1 . 1 6 6 DG H2' H 1 2.670 . . 1 . . 302 . A 6 DG H2' . 34615 1 41 . 1 . 1 6 6 DG H2'' H 1 2.671 0.001 . 1 . . 295 . A 6 DG H2'' . 34615 1 42 . 1 . 1 6 6 DG H3' H 1 4.653 . . 1 . . 323 . A 6 DG H3' . 34615 1 43 . 1 . 1 6 6 DG H8 H 1 7.774 0.002 . 1 . . 156 . A 6 DG H8 . 34615 1 44 . 1 . 1 6 6 DG C8 C 13 138.918 . . 1 . . 214 . A 6 DG C8 . 34615 1 45 . 1 . 1 8 8 DG H1 H 1 11.525 0.001 . 1 . . 167 . A 8 DG H1 . 34615 1 46 . 1 . 1 8 8 DG H1' H 1 6.229 0.002 . 1 . . 174 . A 8 DG H1' . 34615 1 47 . 1 . 1 8 8 DG H2' H 1 2.528 0.003 . 1 . . 176 . A 8 DG H2' . 34615 1 48 . 1 . 1 8 8 DG H2'' H 1 3.051 . . 1 . . 175 . A 8 DG H2'' . 34615 1 49 . 1 . 1 8 8 DG H3' H 1 5.173 0.0 . 1 . . 324 . A 8 DG H3' . 34615 1 50 . 1 . 1 8 8 DG H8 H 1 8.101 0.001 . 1 . . 166 . A 8 DG H8 . 34615 1 51 . 1 . 1 8 8 DG C8 C 13 137.497 . . 1 . . 218 . A 8 DG C8 . 34615 1 52 . 1 . 1 9 9 DG H1 H 1 11.146 0.002 . 1 . . 168 . A 9 DG H1 . 34615 1 53 . 1 . 1 9 9 DG H1' H 1 6.083 0.002 . 1 . . 173 . A 9 DG H1' . 34615 1 54 . 1 . 1 9 9 DG H2' H 1 2.609 0.002 . 1 . . 178 . A 9 DG H2' . 34615 1 55 . 1 . 1 9 9 DG H2'' H 1 2.837 0.002 . 1 . . 177 . A 9 DG H2'' . 34615 1 56 . 1 . 1 9 9 DG H3' H 1 5.061 0.002 . 1 . . 325 . A 9 DG H3' . 34615 1 57 . 1 . 1 9 9 DG H8 H 1 7.813 0.001 . 1 . . 165 . A 9 DG H8 . 34615 1 58 . 1 . 1 9 9 DG C8 C 13 138.028 . . 1 . . 211 . A 9 DG C8 . 34615 1 59 . 1 . 1 10 10 DG H1 H 1 11.085 0.001 . 1 . . 169 . A 10 DG H1 . 34615 1 60 . 1 . 1 10 10 DG H1' H 1 5.660 0.001 . 1 . . 172 . A 10 DG H1' . 34615 1 61 . 1 . 1 10 10 DG H2' H 1 2.366 0.001 . 1 . . 180 . A 10 DG H2' . 34615 1 62 . 1 . 1 10 10 DG H2'' H 1 2.325 . . 1 . . 179 . A 10 DG H2'' . 34615 1 63 . 1 . 1 10 10 DG H3' H 1 4.653 0.002 . 1 . . 327 . A 10 DG H3' . 34615 1 64 . 1 . 1 10 10 DG H8 H 1 7.767 0.002 . 1 . . 164 . A 10 DG H8 . 34615 1 65 . 1 . 1 10 10 DG C8 C 13 138.109 . . 1 . . 215 . A 10 DG C8 . 34615 1 66 . 1 . 1 12 12 DG H1 H 1 11.050 0.004 . 1 . . 162 . A 12 DG H1 . 34615 1 67 . 1 . 1 12 12 DG H1' H 1 5.593 0.002 . 1 . . 188 . A 12 DG H1' . 34615 1 68 . 1 . 1 12 12 DG H2' H 1 2.109 0.002 . 1 . . 189 . A 12 DG H2' . 34615 1 69 . 1 . 1 12 12 DG H2'' H 1 2.710 0.001 . 1 . . 190 . A 12 DG H2'' . 34615 1 70 . 1 . 1 12 12 DG H3' H 1 5.119 . . 1 . . 328 . A 12 DG H3' . 34615 1 71 . 1 . 1 12 12 DG H8 H 1 7.742 0.001 . 1 . . 170 . A 12 DG H8 . 34615 1 72 . 1 . 1 12 12 DG C8 C 13 137.341 . . 1 . . 212 . A 12 DG C8 . 34615 1 73 . 1 . 1 13 13 DG H1 H 1 11.607 0.002 . 1 . . 160 . A 13 DG H1 . 34615 1 74 . 1 . 1 13 13 DG H1' H 1 5.925 0.002 . 1 . . 296 . A 13 DG H1' . 34615 1 75 . 1 . 1 13 13 DG H2' H 1 2.722 . . 2 . . 297 . A 13 DG H2' . 34615 1 76 . 1 . 1 13 13 DG H2'' H 1 2.664 . . 2 . . 303 . A 13 DG H2'' . 34615 1 77 . 1 . 1 13 13 DG H3' H 1 5.067 0.001 . 1 . . 329 . A 13 DG H3' . 34615 1 78 . 1 . 1 13 13 DG H8 H 1 7.888 0.002 . 1 . . 171 . A 13 DG H8 . 34615 1 79 . 1 . 1 14 14 DG H1 H 1 10.675 0.002 . 1 . . 161 . A 14 DG H1 . 34615 1 80 . 1 . 1 14 14 DG H1' H 1 5.844 0.002 . 1 . . 227 . A 14 DG H1' . 34615 1 81 . 1 . 1 14 14 DG H2' H 1 2.697 . . 1 . . 304 . A 14 DG H2' . 34615 1 82 . 1 . 1 14 14 DG H2'' H 1 2.699 0.002 . 1 . . 228 . A 14 DG H2'' . 34615 1 83 . 1 . 1 14 14 DG H3' H 1 5.065 0.001 . 1 . . 330 . A 14 DG H3' . 34615 1 84 . 1 . 1 14 14 DG H8 H 1 7.875 0.002 . 1 . . 221 . A 14 DG H8 . 34615 1 85 . 1 . 1 15 15 DA H1' H 1 6.334 0.002 . 1 . . 131 . A 15 DA H1' . 34615 1 86 . 1 . 1 15 15 DA H2 H 1 7.764 0.002 . 1 . . 147 . A 15 DA H2 . 34615 1 87 . 1 . 1 15 15 DA H2' H 1 2.652 0.003 . 1 . . 225 . A 15 DA H2' . 34615 1 88 . 1 . 1 15 15 DA H2'' H 1 2.875 0.002 . 1 . . 226 . A 15 DA H2'' . 34615 1 89 . 1 . 1 15 15 DA H3' H 1 5.106 0.001 . 1 . . 331 . A 15 DA H3' . 34615 1 90 . 1 . 1 15 15 DA H8 H 1 8.313 0.001 . 1 . . 130 . A 15 DA H8 . 34615 1 91 . 1 . 1 15 15 DA C2 C 13 155.060 . . 1 . . 246 . A 15 DA C2 . 34615 1 92 . 1 . 1 15 15 DA C8 C 13 141.247 . . 1 . . 247 . A 15 DA C8 . 34615 1 93 . 1 . 1 16 16 DC H1' H 1 5.549 0.003 . 1 . . 133 . A 16 DC H1' . 34615 1 94 . 1 . 1 16 16 DC H2' H 1 2.000 0.002 . 1 . . 192 . A 16 DC H2' . 34615 1 95 . 1 . 1 16 16 DC H2'' H 1 2.305 0.001 . 1 . . 191 . A 16 DC H2'' . 34615 1 96 . 1 . 1 16 16 DC H3' H 1 4.839 . . 1 . . 332 . A 16 DC H3' . 34615 1 97 . 1 . 1 16 16 DC H5 H 1 5.213 0.003 . 1 . . 298 . A 16 DC H5 . 34615 1 98 . 1 . 1 16 16 DC H6 H 1 7.230 0.002 . 1 . . 132 . A 16 DC H6 . 34615 1 99 . 1 . 1 16 16 DC H41 H 1 7.920 0.0 . 1 . . 313 . A 16 DC H41 . 34615 1 100 . 1 . 1 16 16 DC H42 H 1 6.275 0.002 . 1 . . 314 . A 16 DC H42 . 34615 1 101 . 1 . 1 16 16 DC C6 C 13 142.512 . . 1 . . 207 . A 16 DC C6 . 34615 1 102 . 1 . 1 17 17 DG H1 H 1 12.755 0.002 . 1 . . 256 . A 17 DG H1 . 34615 1 103 . 1 . 1 17 17 DG H1' H 1 5.815 0.002 . 1 . . 222 . A 17 DG H1' . 34615 1 104 . 1 . 1 17 17 DG H2' H 1 2.386 0.002 . 1 . . 223 . A 17 DG H2' . 34615 1 105 . 1 . 1 17 17 DG H2'' H 1 2.581 0.002 . 1 . . 224 . A 17 DG H2'' . 34615 1 106 . 1 . 1 17 17 DG H3' H 1 4.895 0.0 . 1 . . 333 . A 17 DG H3' . 34615 1 107 . 1 . 1 17 17 DG H8 H 1 7.724 0.002 . 1 . . 134 . A 17 DG H8 . 34615 1 108 . 1 . 1 17 17 DG C8 C 13 138.178 . . 1 . . 217 . A 17 DG C8 . 34615 1 109 . 1 . 1 18 18 DC H1' H 1 5.835 0.004 . 1 . . 149 . A 18 DC H1' . 34615 1 110 . 1 . 1 18 18 DC H2' H 1 1.658 0.003 . 1 . . 200 . A 18 DC H2' . 34615 1 111 . 1 . 1 18 18 DC H2'' H 1 2.281 0.004 . 1 . . 201 . A 18 DC H2'' . 34615 1 112 . 1 . 1 18 18 DC H3' H 1 4.745 . . 1 . . 334 . A 18 DC H3' . 34615 1 113 . 1 . 1 18 18 DC H5 H 1 5.029 0.003 . 1 . . 150 . A 18 DC H5 . 34615 1 114 . 1 . 1 18 18 DC H6 H 1 6.921 0.001 . 1 . . 135 . A 18 DC H6 . 34615 1 115 . 1 . 1 18 18 DC H41 H 1 6.620 0.0 . 1 . . 311 . A 18 DC H41 . 34615 1 116 . 1 . 1 18 18 DC H42 H 1 8.366 0.001 . 1 . . 312 . A 18 DC H42 . 34615 1 117 . 1 . 1 18 18 DC C6 C 13 141.646 . . 1 . . 209 . A 18 DC C6 . 34615 1 118 . 1 . 1 19 19 DG H1' H 1 5.685 0.002 . 1 . . 204 . A 19 DG H1' . 34615 1 119 . 1 . 1 19 19 DG H2' H 1 2.634 . . 1 . . 203 . A 19 DG H2' . 34615 1 120 . 1 . 1 19 19 DG H2'' H 1 2.429 0.001 . 1 . . 202 . A 19 DG H2'' . 34615 1 121 . 1 . 1 19 19 DG H3' H 1 4.827 0.0 . 1 . . 335 . A 19 DG H3' . 34615 1 122 . 1 . 1 19 19 DG H8 H 1 8.076 0.001 . 1 . . 136 . A 19 DG H8 . 34615 1 123 . 1 . 1 19 19 DG C8 C 13 139.140 . . 1 . . 210 . A 19 DG C8 . 34615 1 124 . 1 . 1 20 20 DC H1' H 1 5.756 0.001 . 1 . . 249 . A 20 DC H1' . 34615 1 125 . 1 . 1 20 20 DC H2' H 1 1.575 . . 1 . . 251 . A 20 DC H2' . 34615 1 126 . 1 . 1 20 20 DC H2'' H 1 2.083 0.002 . 1 . . 250 . A 20 DC H2'' . 34615 1 127 . 1 . 1 20 20 DC H3' H 1 4.374 . . 1 . . 336 . A 20 DC H3' . 34615 1 128 . 1 . 1 20 20 DC H6 H 1 7.242 0.002 . 1 . . 199 . A 20 DC H6 . 34615 1 129 . 1 . 1 20 20 DC C6 C 13 143.517 . . 1 . . 220 . A 20 DC C6 . 34615 1 130 . 1 . 1 21 21 DA H1' H 1 5.348 0.003 . 1 . . 307 . A 21 DA H1' . 34615 1 131 . 1 . 1 21 21 DA H2' H 1 2.448 . . 1 . . 309 . A 21 DA H2' . 34615 1 132 . 1 . 1 21 21 DA H2'' H 1 2.366 . . 1 . . 308 . A 21 DA H2'' . 34615 1 133 . 1 . 1 22 22 DG H1 H 1 12.811 0.001 . 1 . . 255 . A 22 DG H1 . 34615 1 134 . 1 . 1 22 22 DG H1' H 1 6.184 0.002 . 1 . . 142 . A 22 DG H1' . 34615 1 135 . 1 . 1 22 22 DG H2' H 1 2.719 0.002 . 1 . . 300 . A 22 DG H2' . 34615 1 136 . 1 . 1 22 22 DG H2'' H 1 2.791 0.001 . 1 . . 299 . A 22 DG H2'' . 34615 1 137 . 1 . 1 22 22 DG H3' H 1 4.771 0.005 . 1 . . 337 . A 22 DG H3' . 34615 1 138 . 1 . 1 22 22 DG H8 H 1 7.876 0.002 . 1 . . 138 . A 22 DG H8 . 34615 1 139 . 1 . 1 23 23 DC H1' H 1 5.570 0.003 . 1 . . 141 . A 23 DC H1' . 34615 1 140 . 1 . 1 23 23 DC H2' H 1 1.851 0.0 . 1 . . 193 . A 23 DC H2' . 34615 1 141 . 1 . 1 23 23 DC H2'' H 1 2.234 0.005 . 1 . . 194 . A 23 DC H2'' . 34615 1 142 . 1 . 1 23 23 DC H3' H 1 4.687 0.002 . 1 . . 338 . A 23 DC H3' . 34615 1 143 . 1 . 1 23 23 DC H5 H 1 5.157 0.002 . 1 . . 315 . A 23 DC H5 . 34615 1 144 . 1 . 1 23 23 DC H6 H 1 7.193 0.002 . 1 . . 137 . A 23 DC H6 . 34615 1 145 . 1 . 1 23 23 DC H41 H 1 6.184 0.0 . 1 . . 316 . A 23 DC H41 . 34615 1 146 . 1 . 1 23 23 DC H42 H 1 8.079 0.0 . 1 . . 317 . A 23 DC H42 . 34615 1 147 . 1 . 1 23 23 DC C6 C 13 142.751 . . 1 . . 208 . A 23 DC C6 . 34615 1 148 . 1 . 1 24 24 DG H1 H 1 12.758 0.002 . 1 . . 148 . A 24 DG H1 . 34615 1 149 . 1 . 1 24 24 DG H1' H 1 5.840 0.002 . 1 . . 140 . A 24 DG H1' . 34615 1 150 . 1 . 1 24 24 DG H2' H 1 2.252 0.002 . 1 . . 198 . A 24 DG H2' . 34615 1 151 . 1 . 1 24 24 DG H2'' H 1 2.518 0.001 . 1 . . 197 . A 24 DG H2'' . 34615 1 152 . 1 . 1 24 24 DG H3' H 1 4.801 0.001 . 1 . . 339 . A 24 DG H3' . 34615 1 153 . 1 . 1 24 24 DG H8 H 1 7.629 0.001 . 1 . . 128 . A 24 DG H8 . 34615 1 154 . 1 . 1 24 24 DG C8 C 13 138.453 . . 1 . . 216 . A 24 DG C8 . 34615 1 155 . 1 . 1 25 25 DT H1' H 1 5.765 0.001 . 1 . . 139 . A 25 DT H1' . 34615 1 156 . 1 . 1 25 25 DT H2' H 1 1.904 0.002 . 1 . . 196 . A 25 DT H2' . 34615 1 157 . 1 . 1 25 25 DT H2'' H 1 2.743 0.003 . 1 . . 195 . A 25 DT H2'' . 34615 1 158 . 1 . 1 25 25 DT H3 H 1 13.447 0.002 . 1 . . 146 . A 25 DT H3 . 34615 1 159 . 1 . 1 25 25 DT H3' H 1 4.734 . . 1 . . 340 . A 25 DT H3' . 34615 1 160 . 1 . 1 25 25 DT H6 H 1 6.851 0.002 . 1 . . 129 . A 25 DT H6 . 34615 1 161 . 1 . 1 25 25 DT H71 H 1 0.996 0.003 . 1 . . 248 . A 25 DT H71 . 34615 1 162 . 1 . 1 25 25 DT H72 H 1 0.996 0.003 . 1 . . 248 . A 25 DT H72 . 34615 1 163 . 1 . 1 25 25 DT H73 H 1 0.996 0.003 . 1 . . 248 . A 25 DT H73 . 34615 1 164 . 1 . 1 25 25 DT C6 C 13 137.923 . . 1 . . 206 . A 25 DT C6 . 34615 1 165 . 1 . 1 26 26 BGM H1 H 1 11.207 0.002 . 1 . . 125 . A 26 BGM H1 . 34615 1 166 . 1 . 1 26 26 BGM H1' H 1 5.910 . . 1 . . 254 . A 26 BGM H1' . 34615 1 167 . 1 . 1 26 26 BGM H2' H 1 3.207 0.001 . 1 . . 253 . A 26 BGM H2' . 34615 1 168 . 1 . 1 26 26 BGM H2'' H 1 2.498 0.003 . 1 . . 252 . A 26 BGM H2'' . 34615 1 169 . 1 . 1 27 27 DG H1 H 1 10.998 0.002 . 1 . . 126 . A 27 DG H1 . 34615 1 170 . 1 . 1 27 27 DG H1' H 1 5.767 0.003 . 1 . . 185 . A 27 DG H1' . 34615 1 171 . 1 . 1 27 27 DG H2' H 1 3.214 0.003 . 1 . . 187 . A 27 DG H2' . 34615 1 172 . 1 . 1 27 27 DG H2'' H 1 3.037 0.001 . 1 . . 186 . A 27 DG H2'' . 34615 1 173 . 1 . 1 27 27 DG H3' H 1 4.878 . . 1 . . 341 . A 27 DG H3' . 34615 1 174 . 1 . 1 27 27 DG H8 H 1 7.053 0.001 . 1 . . 163 . A 27 DG H8 . 34615 1 175 . 1 . 1 27 27 DG C8 C 13 140.253 . . 1 . . 205 . A 27 DG C8 . 34615 1 176 . 1 . 1 28 28 BGM H1 H 1 11.418 0.003 . 1 . . 127 . A 28 BGM H1 . 34615 1 177 . 1 . 1 28 28 BGM H1' H 1 5.793 0.002 . 1 . . 258 . A 28 BGM H1' . 34615 1 178 . 1 . 1 28 28 BGM H2' H 1 2.782 0.001 . 1 . . 264 . A 28 BGM H2' . 34615 1 179 . 1 . 1 28 28 BGM H2'' H 1 2.335 0.0 . 1 . . 263 . A 28 BGM H2'' . 34615 1 180 . 1 . 1 28 28 BGM H3' H 1 4.887 . . 1 . . 343 . A 28 BGM H3' . 34615 1 181 . 1 . 1 29 29 DT H1' H 1 6.036 0.001 . 1 . . 259 . A 29 DT H1' . 34615 1 182 . 1 . 1 29 29 DT H2' H 1 1.409 0.001 . 1 . . 260 . A 29 DT H2' . 34615 1 183 . 1 . 1 29 29 DT H2'' H 1 2.005 0.001 . 1 . . 261 . A 29 DT H2'' . 34615 1 184 . 1 . 1 29 29 DT H3' H 1 4.692 0.007 . 1 . . 342 . A 29 DT H3' . 34615 1 185 . 1 . 1 29 29 DT H6 H 1 7.105 0.001 . 1 . . 257 . A 29 DT H6 . 34615 1 186 . 1 . 1 29 29 DT H71 H 1 1.854 0.003 . 1 . . 265 . A 29 DT H71 . 34615 1 187 . 1 . 1 29 29 DT H72 H 1 1.854 0.003 . 1 . . 265 . A 29 DT H72 . 34615 1 188 . 1 . 1 29 29 DT H73 H 1 1.854 0.003 . 1 . . 265 . A 29 DT H73 . 34615 1 189 . 1 . 1 29 29 DT C6 C 13 139.780 . . 1 . . 266 . A 29 DT C6 . 34615 1 190 . 1 . 1 30 30 DA H1' H 1 5.660 0.001 . 1 . . 301 . A 30 DA H1' . 34615 1 191 . 1 . 1 30 30 DA H2 H 1 7.276 0.001 . 1 . . 229 . A 30 DA H2 . 34615 1 192 . 1 . 1 30 30 DA H2' H 1 3.235 . . 1 . . 305 . A 30 DA H2' . 34615 1 193 . 1 . 1 30 30 DA H2'' H 1 3.235 . . 1 . . 306 . A 30 DA H2'' . 34615 1 194 . 1 . 1 30 30 DA H3' H 1 4.649 0.001 . 1 . . 344 . A 30 DA H3' . 34615 1 195 . 1 . 1 30 30 DA H8 H 1 7.770 0.001 . 1 . . 262 . A 30 DA H8 . 34615 1 196 . 1 . 1 30 30 DA C2 C 13 154.462 . . 1 . . 271 . A 30 DA C2 . 34615 1 197 . 1 . 1 30 30 DA C8 C 13 141.630 . . 1 . . 267 . A 30 DA C8 . 34615 1 198 . 1 . 1 31 31 DA H1' H 1 6.204 0.001 . 1 . . 272 . A 31 DA H1' . 34615 1 199 . 1 . 1 31 31 DA H2' H 1 2.597 0.002 . 2 . . 273 . A 31 DA H2' . 34615 1 200 . 1 . 1 31 31 DA H2'' H 1 2.888 0.0 . 2 . . 274 . A 31 DA H2'' . 34615 1 201 . 1 . 1 31 31 DA H3' H 1 4.601 . . 1 . . 345 . A 31 DA H3' . 34615 1 202 . 1 . 1 31 31 DA H8 H 1 8.001 0.001 . 1 . . 269 . A 31 DA H8 . 34615 1 203 . 1 . 1 31 31 DA C8 C 13 141.059 . . 1 . . 270 . A 31 DA C8 . 34615 1 stop_ save_