data_34721 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34721 _Entry.Title ; Structure of a hybrid-type G-quadruplex with a snapback loop (hybrid 1R') ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-03-31 _Entry.Accession_date 2022-03-31 _Entry.Last_release_date 2022-04-27 _Entry.Original_release_date 2022-04-27 _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 J. Jana J. . . . 34721 2 Y. Vianney Y. M. . . 34721 3 N. Schroeder N. . . . 34721 4 K. Weisz K. . . . 34721 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34721 'hybrid G-quadruplex' . 34721 'snapback loop' . 34721 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34721 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 24 34721 '1H chemical shifts' 140 34721 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 . . 2022-10-27 2022-03-31 update BMRB 'update entry citation' 34721 1 . . 2022-06-09 2022-03-31 original author 'original release' 34721 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7ZEK 'BMRB Entry Tracking System' 34721 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34721 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35758626 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Guiding the folding of G-quadruplexes through loop residue interactions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acid Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 50 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _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 7161 _Citation.Page_last 7175 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Jana J. . . . 34721 1 2 Y. Vianney Y. M. . . 34721 1 3 N. Schroeder N. . . . 34721 1 4 K. Weisz K. . . . 34721 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34721 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*(DG5)P*GP*CP*TP*AP*(BG)P*GP*GP*TP*CP*AP*GP*GP*GP*TP*GP*GP*GP*TP*CP*AP*(DG3))-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34721 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34721 _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 ; XGCTAXGGTCAGGGTGGGTC AG ; _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 22 _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 6928.366 _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 . GNG . 34721 1 2 . DG . 34721 1 3 . DC . 34721 1 4 . DT . 34721 1 5 . DA . 34721 1 6 . BGM . 34721 1 7 . DG . 34721 1 8 . DG . 34721 1 9 . DT . 34721 1 10 . DC . 34721 1 11 . DA . 34721 1 12 . DG . 34721 1 13 . DG . 34721 1 14 . DG . 34721 1 15 . DT . 34721 1 16 . DG . 34721 1 17 . DG . 34721 1 18 . DG . 34721 1 19 . DT . 34721 1 20 . DC . 34721 1 21 . DA . 34721 1 22 . DG . 34721 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 . GNG 1 1 34721 1 . DG 2 2 34721 1 . DC 3 3 34721 1 . DT 4 4 34721 1 . DA 5 5 34721 1 . BGM 6 6 34721 1 . DG 7 7 34721 1 . DG 8 8 34721 1 . DT 9 9 34721 1 . DC 10 10 34721 1 . DA 11 11 34721 1 . DG 12 12 34721 1 . DG 13 13 34721 1 . DG 14 14 34721 1 . DT 15 15 34721 1 . DG 16 16 34721 1 . DG 17 17 34721 1 . DG 18 18 34721 1 . DT 19 19 34721 1 . DC 20 20 34721 1 . DA 21 21 34721 1 . DG 22 22 34721 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 34721 _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 . . . . . . . . . . . . . 34721 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 34721 _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' . . . . . . . . . . . . . . . . 34721 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 34721 _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 34721 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 34721 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 34721 BGM KUFMHNJQBUZBPA-VPENINKCSA-N InChIKey InChI 1.03 34721 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 34721 BGM NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c(Br)nc2C(=O)N1 SMILES CACTVS 3.341 34721 BGM O=C1c2nc(Br)n(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O SMILES ACDLabs 10.04 34721 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 34721 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 34721 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 . 34721 BGM OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 12.970 . 18.062 . 58.071 . 2.848 -1.580 -5.997 2 . 34721 BGM OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 10.861 . 17.778 . 56.725 . 0.345 -1.506 -5.177 3 . 34721 BGM O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 12.533 . 15.896 . 56.982 . 2.211 -1.232 -3.468 4 . 34721 BGM C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 11.692 . 14.763 . 56.713 . 1.348 -1.500 -2.377 5 . 34721 BGM C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 12.607 . 13.719 . 56.107 . 2.156 -1.432 -1.088 6 . 34721 BGM O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 11.998 . 12.424 . 56.238 . 2.678 -0.093 -0.958 7 . 34721 BGM C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 11.998 . 11.748 . 54.968 . 2.101 0.516 0.211 8 . 34721 BGM N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 10.821 . 10.901 . 54.966 . 1.818 1.923 -0.049 9 . 34721 BGM C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 9.480 . 11.209 . 55.074 . 1.884 2.962 0.852 10 . 34721 BGM N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 8.682 . 10.178 . 55.088 . 1.567 4.121 0.309 11 . 34721 BGM C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 9.561 . 9.109 . 54.981 . 1.288 3.811 -0.989 12 . 34721 BGM C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 10.863 . 9.534 . 54.910 . 1.433 2.468 -1.242 13 . 34721 BGM N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 11.976 . 8.784 . 54.817 . 1.247 1.795 -2.398 14 . 34721 BGM C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 11.714 . 7.492 . 54.786 . 0.875 2.572 -3.392 15 . 34721 BGM N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 12.732 . 6.642 . 54.717 . 0.635 2.081 -4.649 16 . 34721 BGM N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 10.453 . 6.956 . 54.851 . 0.695 3.968 -3.243 17 . 34721 BGM C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 9.304 . 7.724 . 54.955 . 0.883 4.686 -2.054 18 . 34721 BGM O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 8.187 . 7.153 . 55.010 . 0.727 5.893 -1.922 19 . 34721 BGM C2' C2' C2' C2* . C . . N 0 . . . 1 N N . . . . 12.016 . 12.862 . 53.945 . 0.878 -0.312 0.578 20 . 34721 BGM C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 12.962 . 13.861 . 54.630 . 1.309 -1.697 0.152 21 . 34721 BGM O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 14.348 . 13.554 . 54.447 . 2.127 -2.250 1.180 22 . 34721 BGM OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . . . . . . . 1.788 -3.490 -4.532 23 . 34721 BGM BR BR BR BR . BR . . N 0 . . . 0 N N . . . . . . . . . . 2.374 2.788 2.685 24 . 34721 BGM HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 10.153 . 17.216 . 56.431 . -0.064 -1.754 -6.033 25 . 34721 BGM H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . 11.126 . 14.402 . 57.603 . 0.551 -0.756 -2.359 26 . 34721 BGM H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . 10.804 . 15.002 . 56.082 . 0.917 -2.495 -2.497 27 . 34721 BGM H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 13.555 . 13.860 . 56.675 . 3.008 -2.117 -1.157 28 . 34721 BGM H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 12.860 . 11.076 . 54.746 . 2.853 0.503 1.007 29 . 34721 BGM H21 H21 H21 1H2 . H . . N 0 . . . 1 N N . . . . 12.529 . 5.642 . 54.693 . 0.993 2.585 -5.428 30 . 34721 BGM H22 H22 H22 2H2 . H . . N 0 . . . 1 N N . . . . 13.375 . 6.831 . 55.485 . 0.113 1.240 -4.735 31 . 34721 BGM H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 10.365 . 5.940 . 54.820 . 0.406 4.493 -4.064 32 . 34721 BGM H2' H2' H2' 1H2* . H . . N 0 . . . 1 N N . . . . 12.300 . 12.560 . 52.909 . 0.008 0.008 -0.009 33 . 34721 BGM H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 N N . . . . 11.017 . 13.265 . 53.654 . 0.635 -0.225 1.641 34 . 34721 BGM H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 12.833 . 14.885 . 54.208 . 0.475 -2.383 -0.018 35 . 34721 BGM HO3' HO3' HO3' H3T . H . . N 0 . . . 0 N Y . . . . 14.569 . 13.642 . 53.527 . 2.928 -1.706 1.218 36 . 34721 BGM HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . -0.707 . -0.561 . -0.294 . 1.686 -4.141 -5.258 37 . 34721 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 . 34721 BGM 2 . SING P OP2 N N 2 . 34721 BGM 3 . SING P O5' N N 3 . 34721 BGM 4 . SING P OP3 N N 4 . 34721 BGM 5 . SING OP2 HOP2 N N 5 . 34721 BGM 6 . SING O5' C5' N N 6 . 34721 BGM 7 . SING C5' C4' N N 7 . 34721 BGM 8 . SING C5' H5' N N 8 . 34721 BGM 9 . SING C5' H5'' N N 9 . 34721 BGM 10 . SING C4' O4' N N 10 . 34721 BGM 11 . SING C4' C3' N N 11 . 34721 BGM 12 . SING C4' H4' N N 12 . 34721 BGM 13 . SING O4' C1' N N 13 . 34721 BGM 14 . SING C1' N9 N N 14 . 34721 BGM 15 . SING C1' C2' N N 15 . 34721 BGM 16 . SING C1' H1' N N 16 . 34721 BGM 17 . SING N9 C8 Y N 17 . 34721 BGM 18 . SING N9 C4 Y N 18 . 34721 BGM 19 . DOUB C8 N7 Y N 19 . 34721 BGM 20 . SING C8 BR N N 20 . 34721 BGM 21 . SING N7 C5 Y N 21 . 34721 BGM 22 . DOUB C5 C4 Y N 22 . 34721 BGM 23 . SING C5 C6 N N 23 . 34721 BGM 24 . SING C4 N3 N N 24 . 34721 BGM 25 . DOUB N3 C2 N N 25 . 34721 BGM 26 . SING C2 N2 N N 26 . 34721 BGM 27 . SING C2 N1 N N 27 . 34721 BGM 28 . SING N2 H21 N N 28 . 34721 BGM 29 . SING N2 H22 N N 29 . 34721 BGM 30 . SING N1 C6 N N 30 . 34721 BGM 31 . SING N1 H1 N N 31 . 34721 BGM 32 . DOUB C6 O6 N N 32 . 34721 BGM 33 . SING C2' C3' N N 33 . 34721 BGM 34 . SING C2' H2' N N 34 . 34721 BGM 35 . SING C2' H2'' N N 35 . 34721 BGM 36 . SING C3' O3' N N 36 . 34721 BGM 37 . SING C3' H3' N N 37 . 34721 BGM 38 . SING O3' HO3' N N 38 . 34721 BGM 39 . SING OP3 HOP3 N N 39 . 34721 BGM stop_ save_ save_chem_comp_GNG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GNG _Chem_comp.Entry_ID 34721 _Chem_comp.ID GNG _Chem_comp.Provenance PDB _Chem_comp.Name 2'-DEOXY-GUANOSINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GNG _Chem_comp.PDB_code GNG _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 GNG _Chem_comp.Number_atoms_all 32 _Chem_comp.Number_atoms_nh 19 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/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 G _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 N5 O4' _Chem_comp.Formula_weight 267.241 _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 1NH3 _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 InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 InChI InChI 1.03 34721 GNG NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2N1 SMILES_CANONICAL CACTVS 3.341 34721 GNG NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH](CO)O3)c2N1 SMILES CACTVS 3.341 34721 GNG O=C3N=C(N)Nc1c3ncn1C2OC(C(O)C2)CO SMILES ACDLabs 10.04 34721 GNG YKBGVTZYEHREMT-KVQBGUIXSA-N InChIKey InChI 1.03 34721 GNG c1nc2c(n1C3CC(C(O3)CO)O)NC(=NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 34721 GNG c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)NC(=NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34721 GNG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2'-deoxyguanosine 'SYSTEMATIC NAME' ACDLabs 10.04 34721 GNG 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34721 GNG 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 . . . . 117.235 . -70.320 . -4.555 . -1.262 1.538 -4.849 1 . 34721 GNG C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 116.006 . -70.991 . -4.266 . -0.776 0.233 -4.528 2 . 34721 GNG C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 115.102 . -70.124 . -3.412 . 0.245 0.335 -3.394 3 . 34721 GNG O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 114.778 . -68.883 . -4.097 . -0.385 0.786 -2.174 4 . 34721 GNG C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 113.377 . -68.796 . -4.376 . 0.464 0.377 -1.089 5 . 34721 GNG N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 113.225 . -68.433 . -5.786 . -0.350 0.036 0.080 6 . 34721 GNG C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 114.039 . -68.843 . -6.815 . -1.630 -0.433 0.061 7 . 34721 GNG N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 113.634 . -68.436 . -7.987 . -2.041 -0.626 1.281 8 . 34721 GNG C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 112.494 . -67.700 . -7.720 . -1.051 -0.292 2.141 9 . 34721 GNG C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 112.229 . -67.665 . -6.360 . 0.032 0.131 1.382 10 . 34721 GNG N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 111.217 . -67.051 . -5.718 . 1.174 0.534 2.025 11 . 34721 GNG C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 110.406 . -66.418 . -6.566 . 1.248 0.508 3.382 12 . 34721 GNG N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 110.585 . -66.395 . -7.931 . 0.246 0.113 4.137 13 . 34721 GNG C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 111.618 . -67.032 . -8.609 . -0.914 -0.294 3.601 14 . 34721 GNG O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 111.674 . -66.982 . -9.844 . -1.837 -0.657 4.314 15 . 34721 GNG N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 109.332 . -65.753 . -6.108 . 2.408 0.913 3.986 16 . 34721 GNG C2' C2' C2' C2* . C . . N 0 . . . 1 N N . . . . 112.814 . -70.184 . -4.125 . 1.249 -0.861 -1.559 17 . 34721 GNG C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 113.760 . -70.785 . -3.105 . 0.791 -1.067 -3.024 18 . 34721 GNG O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 113.301 . -70.489 . -1.785 . 1.895 -1.423 -3.858 19 . 34721 GNG H5' H5' H5' H5* . H . . N 0 . . . 1 N N . . . . 117.801 . -70.863 . -5.090 . -1.902 1.430 -5.566 20 . 34721 GNG H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 115.492 . -71.328 . -5.196 . -0.301 -0.203 -5.406 21 . 34721 GNG H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 116.181 . -71.987 . -3.798 . -1.607 -0.396 -4.212 22 . 34721 GNG H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 115.673 . -69.953 . -2.469 . 1.061 1.002 -3.672 23 . 34721 GNG H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 112.851 . -68.039 . -3.748 . 1.156 1.181 -0.836 24 . 34721 GNG H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 114.950 . -69.454 . -6.708 . -2.214 -0.616 -0.828 25 . 34721 GNG HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 111.563 . -66.420 . -4.994 . 1.936 0.837 1.508 26 . 34721 GNG HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 N N . . . . 108.711 . -65.268 . -6.756 . 2.480 0.905 4.953 27 . 34721 GNG HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 N N . . . . 109.644 . -65.084 . -5.403 . 3.160 1.203 3.446 28 . 34721 GNG H2'1 H2'1 H2'1 1H2* . H . . N 0 . . . 0 N N . . . . 111.742 . -70.195 . -3.818 . 0.991 -1.730 -0.953 29 . 34721 GNG H2'2 H2'2 H2'2 2H2* . H . . N 0 . . . 0 N N . . . . 112.682 . -70.798 . -5.045 . 2.322 -0.671 -1.519 30 . 34721 GNG H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 113.831 . -71.896 . -3.158 . 0.003 -1.819 -3.083 31 . 34721 GNG H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 112.466 . -70.900 . -1.594 . 2.244 -2.258 -3.519 32 . 34721 GNG 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 . 34721 GNG 2 . SING O5' H5' N N 2 . 34721 GNG 3 . SING C5' C4' N N 3 . 34721 GNG 4 . SING C5' H5'1 N N 4 . 34721 GNG 5 . SING C5' H5'2 N N 5 . 34721 GNG 6 . SING C4' O4' N N 6 . 34721 GNG 7 . SING C4' C3' N N 7 . 34721 GNG 8 . SING C4' H4' N N 8 . 34721 GNG 9 . SING O4' C1' N N 9 . 34721 GNG 10 . SING C1' N9 N N 10 . 34721 GNG 11 . SING C1' C2' N N 11 . 34721 GNG 12 . SING C1' H1' N N 12 . 34721 GNG 13 . SING N9 C8 Y N 13 . 34721 GNG 14 . SING N9 C4 Y N 14 . 34721 GNG 15 . DOUB C8 N7 Y N 15 . 34721 GNG 16 . SING C8 H8 N N 16 . 34721 GNG 17 . SING N7 C5 Y N 17 . 34721 GNG 18 . DOUB C5 C4 Y N 18 . 34721 GNG 19 . SING C5 C6 N N 19 . 34721 GNG 20 . SING C4 N3 N N 20 . 34721 GNG 21 . SING N3 C2 N N 21 . 34721 GNG 22 . SING N3 HN3 N N 22 . 34721 GNG 23 . DOUB C2 N1 N N 23 . 34721 GNG 24 . SING C2 N2 N N 24 . 34721 GNG 25 . SING N1 C6 N N 25 . 34721 GNG 26 . DOUB C6 O6 N N 26 . 34721 GNG 27 . SING N2 HN21 N N 27 . 34721 GNG 28 . SING N2 HN22 N N 28 . 34721 GNG 29 . SING C2' C3' N N 29 . 34721 GNG 30 . SING C2' H2'1 N N 30 . 34721 GNG 31 . SING C2' H2'2 N N 31 . 34721 GNG 32 . SING C3' O3' N N 32 . 34721 GNG 33 . SING C3' H3' N N 33 . 34721 GNG 34 . SING O3' H1 N N 34 . 34721 GNG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34721 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "0.3 mM DNA (5'-D(*(DG5)P*GP*CP*TP*AP*(BG)P*GP*GP*TP*CP*AP*GP*GP*GP*TP*GP*GP*GP*TP*CP*AP*(DG3))-3'), 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 'natural abundance' . . 1 $entity_1 . . 0.3 . . mM . . . . 34721 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 34721 _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 34721 1 pH 7.0 . pH 34721 1 pressure 1 . atm 34721 1 temperature 303 . K 34721 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34721 _Software.ID 1 _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' . . 34721 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34721 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34721 _Software.ID 2 _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 . . 34721 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34721 2 'data analysis' . 34721 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34721 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34721 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34721 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34721 _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' . . 34721 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34721 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34721 _Software.ID 5 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34721 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 34721 5 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 34721 _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 34721 _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 . . . 34721 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 34721 _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 . . . . . . . . . . . . . . . . . 34721 1 2 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34721 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34721 1 4 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34721 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 34721 _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 protons . . . . ppm 4.73 na indirect 0.25144953 . . . . . 34721 1 H 1 TSP protons . . . . ppm 4.73 na indirect 1 . . . . . 34721 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 34721 _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' . . . 34721 1 2 '2D 1H-13C HSQC aromatic' . . . 34721 1 3 '2D 1H-1H COSY' . . . 34721 1 4 '2D DQF-COSY' . . . 34721 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 GNG H1 H 1 11.566 0.002 . 1 . . 38 . A 1 GNG HN1 . 34721 1 2 . 1 . 1 1 1 GNG H1' H 1 5.917 0.003 . 1 . . 29 . A 1 GNG H1' . 34721 1 3 . 1 . 1 1 1 GNG H2' H 1 2.537 0.003 . 1 . . 83 . A 1 GNG H2' . 34721 1 4 . 1 . 1 1 1 GNG H2'' H 1 2.817 0.004 . 1 . . 84 . A 1 GNG H2'' . 34721 1 5 . 1 . 1 1 1 GNG H3' H 1 4.984 0.003 . 1 . . 116 . A 1 GNG H3' . 34721 1 6 . 1 . 1 1 1 GNG H8 H 1 7.316 0.001 . 1 . . 28 . A 1 GNG H8 . 34721 1 7 . 1 . 1 1 1 GNG C8 C 13 140.590 . . 1 . . 155 . A 1 GNG C8 . 34721 1 8 . 1 . 1 2 2 DG H1 H 1 11.375 0.002 . 1 . . 45 . A 2 DG H1 . 34721 1 9 . 1 . 1 2 2 DG H1' H 1 5.860 0.004 . 1 . . 33 . A 2 DG H1' . 34721 1 10 . 1 . 1 2 2 DG H2' H 1 2.542 0.006 . 1 . . 85 . A 2 DG H2' . 34721 1 11 . 1 . 1 2 2 DG H2'' H 1 2.553 . . 1 . . 136 . A 2 DG H2'' . 34721 1 12 . 1 . 1 2 2 DG H3' H 1 5.129 0.004 . 1 . . 117 . A 2 DG H3' . 34721 1 13 . 1 . 1 2 2 DG H8 H 1 7.622 0.002 . 1 . . 31 . A 2 DG H8 . 34721 1 14 . 1 . 1 2 2 DG C8 C 13 137.815 . . 1 . . 149 . A 2 DG C8 . 34721 1 15 . 1 . 1 3 3 DC H1' H 1 6.313 0.003 . 1 . . 50 . A 3 DC H1' . 34721 1 16 . 1 . 1 3 3 DC H2' H 1 2.249 0.004 . 1 . . 55 . A 3 DC H2' . 34721 1 17 . 1 . 1 3 3 DC H2'' H 1 2.685 0.002 . 1 . . 56 . A 3 DC H2'' . 34721 1 18 . 1 . 1 3 3 DC H3' H 1 4.902 0.001 . 1 . . 125 . A 3 DC H3' . 34721 1 19 . 1 . 1 3 3 DC H5 H 1 6.181 0.001 . 1 . . 49 . A 3 DC H5 . 34721 1 20 . 1 . 1 3 3 DC H6 H 1 8.114 0.003 . 1 . . 32 . A 3 DC H6 . 34721 1 21 . 1 . 1 3 3 DC C6 C 13 144.279 . . 1 . . 139 . A 3 DC C6 . 34721 1 22 . 1 . 1 4 4 DT H1' H 1 5.801 0.013 . 1 . . 57 . A 4 DT H1' . 34721 1 23 . 1 . 1 4 4 DT H2' H 1 1.244 0.001 . 1 . . 54 . A 4 DT H2' . 34721 1 24 . 1 . 1 4 4 DT H2'' H 1 1.921 0.002 . 1 . . 53 . A 4 DT H2'' . 34721 1 25 . 1 . 1 4 4 DT H3' H 1 4.697 0.003 . 1 . . 124 . A 4 DT H3' . 34721 1 26 . 1 . 1 4 4 DT H6 H 1 7.289 0.001 . 1 . . 51 . A 4 DT H6 . 34721 1 27 . 1 . 1 4 4 DT H71 H 1 1.708 0.002 . 1 . . 52 . A 4 DT H71 . 34721 1 28 . 1 . 1 4 4 DT H72 H 1 1.708 0.002 . 1 . . 52 . A 4 DT H72 . 34721 1 29 . 1 . 1 4 4 DT H73 H 1 1.708 0.002 . 1 . . 52 . A 4 DT H73 . 34721 1 30 . 1 . 1 4 4 DT C6 C 13 138.617 . . 1 . . 157 . A 4 DT C6 . 34721 1 31 . 1 . 1 5 5 DA H1' H 1 6.000 0.003 . 1 . . 59 . A 5 DA H1' . 34721 1 32 . 1 . 1 5 5 DA H2 H 1 8.230 0.002 . 1 . . 66 . A 5 DA H2 . 34721 1 33 . 1 . 1 5 5 DA H2' H 1 2.771 0.002 . 1 . . 90 . A 5 DA H2' . 34721 1 34 . 1 . 1 5 5 DA H2'' H 1 2.717 0.004 . 1 . . 89 . A 5 DA H2'' . 34721 1 35 . 1 . 1 5 5 DA H3' H 1 4.999 0.001 . 1 . . 123 . A 5 DA H3' . 34721 1 36 . 1 . 1 5 5 DA H8 H 1 7.973 0.001 . 1 . . 58 . A 5 DA H8 . 34721 1 37 . 1 . 1 5 5 DA C2 C 13 156.162 . . 1 . . 109 . A 5 DA C2 . 34721 1 38 . 1 . 1 5 5 DA C8 C 13 141.145 . . 1 . . 142 . A 5 DA C8 . 34721 1 39 . 1 . 1 6 6 BGM H1 H 1 11.428 0.002 . 1 . . 46 . A 6 BGM H1 . 34721 1 40 . 1 . 1 6 6 BGM H1' H 1 6.091 0.004 . 1 . . 22 . A 6 BGM H1' . 34721 1 41 . 1 . 1 6 6 BGM H2' H 1 3.627 0.003 . 1 . . 81 . A 6 BGM H2' . 34721 1 42 . 1 . 1 6 6 BGM H2'' H 1 2.945 0.005 . 1 . . 82 . A 6 BGM H2'' . 34721 1 43 . 1 . 1 6 6 BGM H3' H 1 4.955 0.001 . 1 . . 131 . A 6 BGM H3' . 34721 1 44 . 1 . 1 7 7 DG H1 H 1 11.610 0.001 . 1 . . 44 . A 7 DG H1 . 34721 1 45 . 1 . 1 7 7 DG H1' H 1 5.846 0.004 . 1 . . 10 . A 7 DG H1' . 34721 1 46 . 1 . 1 7 7 DG H2' H 1 2.384 0.002 . 1 . . 101 . A 7 DG H2' . 34721 1 47 . 1 . 1 7 7 DG H2'' H 1 2.809 0.003 . 1 . . 102 . A 7 DG H2'' . 34721 1 48 . 1 . 1 7 7 DG H3' H 1 4.925 0.002 . 1 . . 130 . A 7 DG H3' . 34721 1 49 . 1 . 1 7 7 DG H8 H 1 7.796 0.002 . 1 . . 9 . A 7 DG H8 . 34721 1 50 . 1 . 1 7 7 DG C8 C 13 138.233 . . 1 . . 146 . A 7 DG C8 . 34721 1 51 . 1 . 1 8 8 DG H1 H 1 10.817 0.016 . 1 . . 41 . A 8 DG H1 . 34721 1 52 . 1 . 1 8 8 DG H1' H 1 6.335 0.003 . 1 . . 8 . A 8 DG H1' . 34721 1 53 . 1 . 1 8 8 DG H2' H 1 2.661 0.001 . 1 . . 99 . A 8 DG H2' . 34721 1 54 . 1 . 1 8 8 DG H2'' H 1 2.673 0.003 . 1 . . 100 . A 8 DG H2'' . 34721 1 55 . 1 . 1 8 8 DG H3' H 1 5.034 0.004 . 1 . . 129 . A 8 DG H3' . 34721 1 56 . 1 . 1 8 8 DG H8 H 1 7.744 0.001 . 1 . . 7 . A 8 DG H8 . 34721 1 57 . 1 . 1 8 8 DG C8 C 13 138.233 . . 1 . . 147 . A 8 DG C8 . 34721 1 58 . 1 . 1 9 9 DT H1' H 1 6.396 0.004 . 1 . . 72 . A 9 DT H1' . 34721 1 59 . 1 . 1 9 9 DT H2' H 1 2.453 0.003 . 1 . . 93 . A 9 DT H2' . 34721 1 60 . 1 . 1 9 9 DT H2'' H 1 2.620 0.004 . 1 . . 94 . A 9 DT H2'' . 34721 1 61 . 1 . 1 9 9 DT H3' H 1 4.834 0.001 . 1 . . 128 . A 9 DT H3' . 34721 1 62 . 1 . 1 9 9 DT H6 H 1 7.784 0.002 . 1 . . 71 . A 9 DT H6 . 34721 1 63 . 1 . 1 9 9 DT H71 H 1 1.956 0.001 . 1 . . 70 . A 9 DT H71 . 34721 1 64 . 1 . 1 9 9 DT H72 H 1 1.956 0.001 . 1 . . 70 . A 9 DT H72 . 34721 1 65 . 1 . 1 9 9 DT H73 H 1 1.956 0.001 . 1 . . 70 . A 9 DT H73 . 34721 1 66 . 1 . 1 9 9 DT C6 C 13 140.162 . . 1 . . 144 . A 9 DT C6 . 34721 1 67 . 1 . 1 10 10 DC H1' H 1 6.468 0.003 . 1 . . 62 . A 10 DC H1' . 34721 1 68 . 1 . 1 10 10 DC H2' H 1 2.315 0.004 . 1 . . 87 . A 10 DC H2' . 34721 1 69 . 1 . 1 10 10 DC H2'' H 1 2.600 0.002 . 1 . . 88 . A 10 DC H2'' . 34721 1 70 . 1 . 1 10 10 DC H3' H 1 4.970 0.003 . 1 . . 127 . A 10 DC H3' . 34721 1 71 . 1 . 1 10 10 DC H5 H 1 6.157 0.002 . 1 . . 60 . A 10 DC H5 . 34721 1 72 . 1 . 1 10 10 DC H6 H 1 7.973 0.002 . 1 . . 61 . A 10 DC H6 . 34721 1 73 . 1 . 1 10 10 DC C6 C 13 144.524 . . 1 . . 140 . A 10 DC C6 . 34721 1 74 . 1 . 1 11 11 DA H1' H 1 6.364 0.004 . 1 . . 63 . A 11 DA H1' . 34721 1 75 . 1 . 1 11 11 DA H2 H 1 7.890 0.001 . 1 . . 65 . A 11 DA H2 . 34721 1 76 . 1 . 1 11 11 DA H2' H 1 2.647 0.002 . 1 . . 96 . A 11 DA H2' . 34721 1 77 . 1 . 1 11 11 DA H2'' H 1 2.877 0.004 . 1 . . 95 . A 11 DA H2'' . 34721 1 78 . 1 . 1 11 11 DA H3' H 1 5.011 0.003 . 1 . . 126 . A 11 DA H3' . 34721 1 79 . 1 . 1 11 11 DA H8 H 1 8.342 0.002 . 1 . . 64 . A 11 DA H8 . 34721 1 80 . 1 . 1 11 11 DA C2 C 13 155.015 . . 1 . . 110 . A 11 DA C2 . 34721 1 81 . 1 . 1 11 11 DA C8 C 13 141.612 . . 1 . . 137 . A 11 DA C8 . 34721 1 82 . 1 . 1 12 12 DG H1 H 1 11.541 0.003 . 1 . . 47 . A 12 DG H1 . 34721 1 83 . 1 . 1 12 12 DG H1' H 1 6.111 0.003 . 1 . . 35 . A 12 DG H1' . 34721 1 84 . 1 . 1 12 12 DG H2' H 1 3.586 0.003 . 1 . . 74 . A 12 DG H2' . 34721 1 85 . 1 . 1 12 12 DG H2'' H 1 3.127 0.004 . 1 . . 73 . A 12 DG H2'' . 34721 1 86 . 1 . 1 12 12 DG H3' H 1 5.026 0.003 . 1 . . 115 . A 12 DG H3' . 34721 1 87 . 1 . 1 12 12 DG H8 H 1 7.502 0.002 . 1 . . 23 . A 12 DG H8 . 34721 1 88 . 1 . 1 12 12 DG C8 C 13 142.709 . . 1 . . 153 . A 12 DG C8 . 34721 1 89 . 1 . 1 13 13 DG H1 H 1 11.601 0.004 . 1 . . 43 . A 13 DG H1 . 34721 1 90 . 1 . 1 13 13 DG H1' H 1 6.038 0.004 . 1 . . 25 . A 13 DG H1' . 34721 1 91 . 1 . 1 13 13 DG H2' H 1 2.690 0.004 . 1 . . 76 . A 13 DG H2' . 34721 1 92 . 1 . 1 13 13 DG H2'' H 1 2.966 0.001 . 1 . . 75 . A 13 DG H2'' . 34721 1 93 . 1 . 1 13 13 DG H3' H 1 5.122 0.004 . 1 . . 114 . A 13 DG H3' . 34721 1 94 . 1 . 1 13 13 DG H8 H 1 8.059 0.002 . 1 . . 24 . A 13 DG H8 . 34721 1 95 . 1 . 1 13 13 DG C8 C 13 138.884 . . 1 . . 141 . A 13 DG C8 . 34721 1 96 . 1 . 1 14 14 DG H1 H 1 11.147 0.002 . 1 . . 36 . A 14 DG H1 . 34721 1 97 . 1 . 1 14 14 DG H1' H 1 6.554 0.004 . 1 . . 27 . A 14 DG H1' . 34721 1 98 . 1 . 1 14 14 DG H2' H 1 2.775 0.005 . 1 . . 98 . A 14 DG H2' . 34721 1 99 . 1 . 1 14 14 DG H2'' H 1 2.704 0.002 . 1 . . 97 . A 14 DG H2'' . 34721 1 100 . 1 . 1 14 14 DG H3' H 1 5.166 0.002 . 1 . . 113 . A 14 DG H3' . 34721 1 101 . 1 . 1 14 14 DG H8 H 1 7.810 0.001 . 1 . . 26 . A 14 DG H8 . 34721 1 102 . 1 . 1 14 14 DG C8 C 13 137.987 . . 1 . . 145 . A 14 DG C8 . 34721 1 103 . 1 . 1 15 15 DT H1' H 1 6.519 0.002 . 1 . . 67 . A 15 DT H1' . 34721 1 104 . 1 . 1 15 15 DT H2' H 1 2.411 0.003 . 1 . . 91 . A 15 DT H2' . 34721 1 105 . 1 . 1 15 15 DT H2'' H 1 2.791 0.002 . 1 . . 92 . A 15 DT H2'' . 34721 1 106 . 1 . 1 15 15 DT H3' H 1 5.134 0.003 . 1 . . 132 . A 15 DT H3' . 34721 1 107 . 1 . 1 15 15 DT H4' H 1 4.850 0.004 . 1 . . 133 . A 15 DT H4' . 34721 1 108 . 1 . 1 15 15 DT H6 H 1 7.899 0.002 . 1 . . 68 . A 15 DT H6 . 34721 1 109 . 1 . 1 15 15 DT H71 H 1 1.997 0.002 . 1 . . 69 . A 15 DT H71 . 34721 1 110 . 1 . 1 15 15 DT H72 H 1 1.997 0.002 . 1 . . 69 . A 15 DT H72 . 34721 1 111 . 1 . 1 15 15 DT H73 H 1 1.997 0.002 . 1 . . 69 . A 15 DT H73 . 34721 1 112 . 1 . 1 15 15 DT C6 C 13 139.965 . . 1 . . 143 . A 15 DT C6 . 34721 1 113 . 1 . 1 16 16 DG H1 H 1 11.556 0.003 . 1 . . 42 . A 16 DG H1 . 34721 1 114 . 1 . 1 16 16 DG H1' H 1 6.038 0.004 . 1 . . 4 . A 16 DG H1' . 34721 1 115 . 1 . 1 16 16 DG H2' H 1 2.860 0.003 . 1 . . 78 . A 16 DG H2' . 34721 1 116 . 1 . 1 16 16 DG H2'' H 1 3.084 0.002 . 1 . . 77 . A 16 DG H2'' . 34721 1 117 . 1 . 1 16 16 DG H3' H 1 5.117 0.001 . 1 . . 121 . A 16 DG H3' . 34721 1 118 . 1 . 1 16 16 DG H8 H 1 7.412 0.001 . 1 . . 3 . A 16 DG H8 . 34721 1 119 . 1 . 1 16 16 DG C8 C 13 141.728 . . 1 . . 154 . A 16 DG C8 . 34721 1 120 . 1 . 1 17 17 DG H1 H 1 11.781 0.002 . 1 . . 40 . A 17 DG H1 . 34721 1 121 . 1 . 1 17 17 DG H1' H 1 5.871 0.004 . 1 . . 2 . A 17 DG H1' . 34721 1 122 . 1 . 1 17 17 DG H2' H 1 2.760 0.003 . 1 . . 79 . A 17 DG H2' . 34721 1 123 . 1 . 1 17 17 DG H2'' H 1 2.645 0.003 . 1 . . 80 . A 17 DG H2'' . 34721 1 124 . 1 . 1 17 17 DG H3' H 1 5.117 0.004 . 1 . . 120 . A 17 DG H3' . 34721 1 125 . 1 . 1 17 17 DG H8 H 1 8.330 0.003 . 1 . . 5 . A 17 DG H8 . 34721 1 126 . 1 . 1 17 17 DG C8 C 13 139.548 . . 1 . . 138 . A 17 DG C8 . 34721 1 127 . 1 . 1 18 18 DG H1 H 1 11.235 0.003 . 1 . . 39 . A 18 DG H1 . 34721 1 128 . 1 . 1 18 18 DG H1' H 1 6.190 0.004 . 1 . . 6 . A 18 DG H1' . 34721 1 129 . 1 . 1 18 18 DG H2' H 1 2.462 0.003 . 1 . . 16 . A 18 DG H2' . 34721 1 130 . 1 . 1 18 18 DG H2'' H 1 2.769 0.004 . 1 . . 17 . A 18 DG H2'' . 34721 1 131 . 1 . 1 18 18 DG H3' H 1 4.887 0.001 . 1 . . 119 . A 18 DG H3' . 34721 1 132 . 1 . 1 18 18 DG H8 H 1 7.451 0.001 . 1 . . 1 . A 18 DG H8 . 34721 1 133 . 1 . 1 18 18 DG C8 C 13 136.346 . . 1 . . 151 . A 18 DG C8 . 34721 1 134 . 1 . 1 19 19 DT H1' H 1 6.002 0.005 . 1 . . 15 . A 19 DT H1' . 34721 1 135 . 1 . 1 19 19 DT H2' H 1 2.096 0.004 . 1 . . 13 . A 19 DT H2' . 34721 1 136 . 1 . 1 19 19 DT H2'' H 1 2.344 0.001 . 1 . . 14 . A 19 DT H2'' . 34721 1 137 . 1 . 1 19 19 DT H3' H 1 4.684 0.002 . 1 . . 122 . A 19 DT H3' . 34721 1 138 . 1 . 1 19 19 DT H6 H 1 7.330 0.002 . 1 . . 11 . A 19 DT H6 . 34721 1 139 . 1 . 1 19 19 DT H71 H 1 1.700 0.002 . 1 . . 12 . A 19 DT H71 . 34721 1 140 . 1 . 1 19 19 DT H72 H 1 1.700 0.002 . 1 . . 12 . A 19 DT H72 . 34721 1 141 . 1 . 1 19 19 DT H73 H 1 1.700 0.002 . 1 . . 12 . A 19 DT H73 . 34721 1 142 . 1 . 1 19 19 DT C6 C 13 138.680 . . 1 . . 156 . A 19 DT C6 . 34721 1 143 . 1 . 1 20 20 DC H1' H 1 5.919 0.003 . 1 . . 19 . A 20 DC H1' . 34721 1 144 . 1 . 1 20 20 DC H2' H 1 1.894 0.003 . 1 . . 106 . A 20 DC H2' . 34721 1 145 . 1 . 1 20 20 DC H2'' H 1 2.250 0.001 . 1 . . 105 . A 20 DC H2'' . 34721 1 146 . 1 . 1 20 20 DC H3' H 1 4.564 0.002 . 1 . . 134 . A 20 DC H3' . 34721 1 147 . 1 . 1 20 20 DC H5 H 1 5.884 0.002 . 1 . . 48 . A 20 DC H5 . 34721 1 148 . 1 . 1 20 20 DC H6 H 1 7.572 0.002 . 1 . . 18 . A 20 DC H6 . 34721 1 149 . 1 . 1 20 20 DC C6 C 13 143.891 . . 1 . . 150 . A 20 DC C6 . 34721 1 150 . 1 . 1 21 21 DA H1' H 1 5.771 0.005 . 1 . . 21 . A 21 DA H1' . 34721 1 151 . 1 . 1 21 21 DA H2 H 1 7.327 0.001 . 1 . . 111 . A 21 DA H2 . 34721 1 152 . 1 . 1 21 21 DA H2' H 1 1.777 0.002 . 1 . . 104 . A 21 DA H2' . 34721 1 153 . 1 . 1 21 21 DA H2'' H 1 2.352 0.004 . 1 . . 103 . A 21 DA H2'' . 34721 1 154 . 1 . 1 21 21 DA H3' H 1 4.690 0.001 . 1 . . 135 . A 21 DA H3' . 34721 1 155 . 1 . 1 21 21 DA H8 H 1 7.710 0.001 . 1 . . 20 . A 21 DA H8 . 34721 1 156 . 1 . 1 21 21 DA C2 C 13 153.099 . . 1 . . 112 . A 21 DA C2 . 34721 1 157 . 1 . 1 21 21 DA C8 C 13 140.703 . . 1 . . 148 . A 21 DA C8 . 34721 1 158 . 1 . 1 22 22 DG H1 H 1 10.669 0.003 . 1 . . 37 . A 22 DG H1 . 34721 1 159 . 1 . 1 22 22 DG H1' H 1 6.258 0.004 . 1 . . 34 . A 22 DG H1' . 34721 1 160 . 1 . 1 22 22 DG H2' H 1 3.286 0.003 . 1 . . 108 . A 22 DG H2' . 34721 1 161 . 1 . 1 22 22 DG H2'' H 1 2.541 0.002 . 1 . . 107 . A 22 DG H2'' . 34721 1 162 . 1 . 1 22 22 DG H3' H 1 4.871 0.001 . 1 . . 118 . A 22 DG H3' . 34721 1 163 . 1 . 1 22 22 DG H8 H 1 7.451 0.001 . 1 . . 30 . A 22 DG H8 . 34721 1 164 . 1 . 1 22 22 DG C8 C 13 140.224 . . 1 . . 152 . A 22 DG C8 . 34721 1 stop_ save_