data_34063 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34063 _Entry.Title ; Quadruplex with flipped tetrad formed by an artificial sequence ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-11-10 _Entry.Accession_date 2016-11-10 _Entry.Last_release_date 2017-04-11 _Entry.Original_release_date 2017-04-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 J. Dickerhoff J. . . . 34063 2 L. Haase L. . . . 34063 3 W. Langel W. . . . 34063 4 K. Weisz K. . . . 34063 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34063 G-quadruplex . 34063 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34063 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 26 34063 '1H chemical shifts' 158 34063 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 . . 2017-06-27 2016-11-10 update BMRB 'update entry citation' 34063 1 . . 2017-04-13 2016-11-10 original author 'original release' 34063 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 34062 'Quadruplex with flipped tetrad formed by a human telomeric sequence' 34063 PDB 5MCR 'BMRB Entry Tracking System' 34063 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34063 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acschembio.6b01096 _Citation.PubMed_ID 28318229 _Citation.Full_citation . _Citation.Title ; Tracing Effects of Fluorine Substitutions on G-Quadruplex Conformational Changes. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1554-8937 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1308 _Citation.Page_last 1315 _Citation.Year 2017 _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. Dickerhoff J. . . . 34063 1 2 L. Haase L. . . . 34063 1 3 W. Langel W. . . . 34063 1 4 K. Weisz K. . . . 34063 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34063 _Assembly.ID 1 _Assembly.Name 'Artificial quadruplex with propeller, diagonal and lateral loop' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34063 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34063 _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 ; XGGATXGGACACAGGGGACX GG ; _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 6946.484 _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 . GF0 . 34063 1 2 . DG . 34063 1 3 . DG . 34063 1 4 . DA . 34063 1 5 . DT . 34063 1 6 . GF2 . 34063 1 7 . DG . 34063 1 8 . DG . 34063 1 9 . DA . 34063 1 10 . DC . 34063 1 11 . DA . 34063 1 12 . DC . 34063 1 13 . DA . 34063 1 14 . DG . 34063 1 15 . DG . 34063 1 16 . DG . 34063 1 17 . DG . 34063 1 18 . DA . 34063 1 19 . DC . 34063 1 20 . GF2 . 34063 1 21 . DG . 34063 1 22 . DG . 34063 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 . GF0 1 1 34063 1 . DG 2 2 34063 1 . DG 3 3 34063 1 . DA 4 4 34063 1 . DT 5 5 34063 1 . GF2 6 6 34063 1 . DG 7 7 34063 1 . DG 8 8 34063 1 . DA 9 9 34063 1 . DC 10 10 34063 1 . DA 11 11 34063 1 . DC 12 12 34063 1 . DA 13 13 34063 1 . DG 14 14 34063 1 . DG 15 15 34063 1 . DG 16 16 34063 1 . DG 17 17 34063 1 . DA 18 18 34063 1 . DC 19 19 34063 1 . GF2 20 20 34063 1 . DG 21 21 34063 1 . DG 22 22 34063 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 34063 _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' . . . . . . . . . . . . . . . . . . . . 34063 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 34063 _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' . . . . . . . . . . . . . . . . 34063 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GF0 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GF0 _Chem_comp.Entry_ID 34063 _Chem_comp.ID GF0 _Chem_comp.Provenance PDB _Chem_comp.Name 2'-deoxy-2'-fluoroguanosine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GF0 _Chem_comp.PDB_code GF0 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2016-11-14 _Chem_comp.Modified_date 2016-11-14 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GF0 _Chem_comp.Number_atoms_all 32 _Chem_comp.Number_atoms_nh 20 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H12FN5O4/c11-4-6(18)3(1-17)20-9(4)16-2-13-5-7(16)14-10(12)15-8(5)19/h2-4,6,9,17-18H,1H2,(H3,12,14,15,19)/t3-,4-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 yes _Chem_comp.Formula 'C10 H12 F N5 O4' _Chem_comp.Formula_weight 285.232 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5MCR _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 ; InChI=1S/C10H12FN5O4/c11-4-6(18)3(1-17)20-9(4)16-2-13-5-7(16)14-10(12)15-8(5)19/h2-4,6,9,17-18H,1H2,(H3,12,14,15,19)/t3-,4-,6-,9-/m1/s1 ; InChI InChI 1.03 34063 GF0 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F SMILES_CANONICAL CACTVS 3.385 34063 GF0 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH](O)[CH]3F SMILES CACTVS 3.385 34063 GF0 UXUZARPLRQRNNX-DXTOWSMRSA-N InChIKey InChI 1.03 34063 GF0 c1nc2c(n1C3C(C(C(O3)CO)O)F)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 2.0.6 34063 GF0 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)F)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34063 GF0 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-azanyl-9-[(2~{R},3~{R},4~{R},5~{R})-3-fluoranyl-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-1~{H}-purin-6-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 34063 GF0 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 F F F F1 . F . . N 0 . . . 1 no no . . . . 31.507 . 23.958 . 28.006 . -1.455 -2.447 0.289 1 . 34063 GF0 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 33.568 . 28.016 . 23.635 . 4.194 -0.225 -0.101 2 . 34063 GF0 C2 C2 C2 C1 . C . . N 0 . . . 1 no no . . . . 32.990 . 27.770 . 24.839 . 3.362 -1.203 -0.556 3 . 34063 GF0 N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 32.486 . 28.777 . 25.500 . 3.900 -2.388 -0.990 4 . 34063 GF0 N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 32.889 . 26.573 . 25.407 . 2.057 -1.044 -0.591 5 . 34063 GF0 C4 C4 C4 C2 . C . . N 0 . . . 1 yes no . . . . 33.406 . 25.573 . 24.639 . 1.488 0.095 -0.179 6 . 34063 GF0 C5 C5 C5 C3 . C . . N 0 . . . 1 yes no . . . . 34.001 . 25.709 . 23.407 . 2.290 1.137 0.299 7 . 34063 GF0 C6 C6 C6 C4 . C . . N 0 . . . 1 no no . . . . 34.116 . 27.024 . 22.846 . 3.691 0.951 0.337 8 . 34063 GF0 O6 O6 O6 O1 . O . . N 0 . . . 1 no no . . . . 34.644 . 27.347 . 21.786 . 4.428 1.832 0.746 9 . 34063 GF0 N7 N7 N7 N4 . N . . N 0 . . . 1 yes no . . . . 34.434 . 24.467 . 22.937 . 1.463 2.155 0.643 10 . 34063 GF0 C8 C8 C8 C5 . C . . N 0 . . . 1 yes no . . . . 34.097 . 23.637 . 23.887 . 0.232 1.807 0.411 11 . 34063 GF0 N9 N9 N9 N5 . N . . N 0 . . . 1 yes no . . . . 33.462 . 24.233 . 24.955 . 0.197 0.541 -0.098 12 . 34063 GF0 C1' C1' C1' C6 . C . . R 0 . . . 1 no no . . . . 33.077 . 23.636 . 26.258 . -1.003 -0.204 -0.488 13 . 34063 GF0 C2' C2' C2' C7 . C . . R 0 . . . 1 no no . . . . 31.598 . 23.842 . 26.626 . -1.462 -1.103 0.677 14 . 34063 GF0 C3' C3' C3' C8 . C . . R 0 . . . 1 no no . . . . 30.940 . 22.556 . 26.116 . -2.907 -0.632 0.973 15 . 34063 GF0 O3' O3' O3' O2 . O . . N 0 . . . 1 no no . . . . 29.787 . 22.202 . 26.868 . -3.763 -1.746 1.235 16 . 34063 GF0 C4' C4' C4' C9 . C . . R 0 . . . 1 no no . . . . 32.071 . 21.537 . 26.312 . -3.299 0.067 -0.354 17 . 34063 GF0 O4' O4' O4' O3 . O . . N 0 . . . 1 no no . . . . 33.309 . 22.232 . 26.218 . -2.076 0.711 -0.770 18 . 34063 GF0 C5' C5' C5' C10 . C . . N 0 . . . 1 no no . . . . 32.047 . 20.365 . 25.317 . -4.401 1.101 -0.112 19 . 34063 GF0 O5' O5' O5' O4 . O . . N 0 . . . 1 no no . . . . 30.938 . 19.494 . 25.520 . -4.825 1.646 -1.364 20 . 34063 GF0 HN1 HN1 HN1 H1 . H . . N 0 . . . 1 no no . . . . 33.598 . 28.959 . 23.304 . 5.153 -0.374 -0.088 21 . 34063 GF0 HN2 HN2 HN2 H2 . H . . N 0 . . . 1 no no . . . . 32.051 . 28.625 . 26.388 . 4.861 -2.520 -0.970 22 . 34063 GF0 HN2A HN2A HN2A H3 . H . . N 0 . . . 0 no no . . . . 32.535 . 29.700 . 25.119 . 3.320 -3.094 -1.317 23 . 34063 GF0 H8 H8 H8 H4 . H . . N 0 . . . 1 no no . . . . 34.298 . 22.577 . 23.840 . -0.634 2.427 0.593 24 . 34063 GF0 H1' H1' H1' H5 . H . . N 0 . . . 1 no no . . . . 33.692 . 24.089 . 27.050 . -0.793 -0.813 -1.366 25 . 34063 GF0 H2' H2' H2' H6 . H . . N 0 . . . 1 no no . . . . 31.191 . 24.717 . 26.099 . -0.824 -0.955 1.548 26 . 34063 GF0 H3' H3' H3' H7 . H . . N 0 . . . 1 no no . . . . 30.708 . 22.654 . 25.045 . -2.924 0.073 1.804 27 . 34063 GF0 H1 H1 H1 H8 . H . . N 0 . . . 1 no no . . . . 29.106 . 22.849 . 26.727 . -3.557 -2.216 2.054 28 . 34063 GF0 H4' H4' H4' H9 . H . . N 0 . . . 1 no no . . . . 31.970 . 21.117 . 27.324 . -3.618 -0.666 -1.094 29 . 34063 GF0 H5'A H5'A H5'A H10 . H . . N 0 . . . 0 no no . . . . 32.975 . 19.786 . 25.433 . -5.247 0.622 0.380 30 . 34063 GF0 H5' H5' H5' H11 . H . . N 0 . . . 1 no no . . . . 31.993 . 20.771 . 24.296 . -4.017 1.900 0.521 31 . 34063 GF0 H5T H5T H5T H12 . H . . N 0 . . . 1 no no . . . . 30.968 . 18.789 . 24.884 . -5.524 2.310 -1.287 32 . 34063 GF0 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 O6 C6 no N 1 . 34063 GF0 2 . SING C6 C5 no N 2 . 34063 GF0 3 . SING C6 N1 no N 3 . 34063 GF0 4 . SING N7 C5 yes N 4 . 34063 GF0 5 . DOUB N7 C8 yes N 5 . 34063 GF0 6 . DOUB C5 C4 yes N 6 . 34063 GF0 7 . SING N1 C2 no N 7 . 34063 GF0 8 . SING C8 N9 yes N 8 . 34063 GF0 9 . SING C4 N9 yes N 9 . 34063 GF0 10 . SING C4 N3 no N 10 . 34063 GF0 11 . DOUB C2 N3 no N 11 . 34063 GF0 12 . SING C2 N2 no N 12 . 34063 GF0 13 . SING N9 C1' no N 13 . 34063 GF0 14 . SING C5' O5' no N 14 . 34063 GF0 15 . SING C5' C4' no N 15 . 34063 GF0 16 . SING C3' C4' no N 16 . 34063 GF0 17 . SING C3' C2' no N 17 . 34063 GF0 18 . SING C3' O3' no N 18 . 34063 GF0 19 . SING O4' C1' no N 19 . 34063 GF0 20 . SING O4' C4' no N 20 . 34063 GF0 21 . SING C1' C2' no N 21 . 34063 GF0 22 . SING C2' F no N 22 . 34063 GF0 23 . SING N1 HN1 no N 23 . 34063 GF0 24 . SING N2 HN2 no N 24 . 34063 GF0 25 . SING N2 HN2A no N 25 . 34063 GF0 26 . SING C8 H8 no N 26 . 34063 GF0 27 . SING C1' H1' no N 27 . 34063 GF0 28 . SING C2' H2' no N 28 . 34063 GF0 29 . SING C3' H3' no N 29 . 34063 GF0 30 . SING O3' H1 no N 30 . 34063 GF0 31 . SING C4' H4' no N 31 . 34063 GF0 32 . SING C5' H5'A no N 32 . 34063 GF0 33 . SING C5' H5' no N 33 . 34063 GF0 34 . SING O5' H5T no N 34 . 34063 GF0 stop_ save_ save_chem_comp_GF2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GF2 _Chem_comp.Entry_ID 34063 _Chem_comp.ID GF2 _Chem_comp.Provenance PDB _Chem_comp.Name "2'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate)" _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code GF2 _Chem_comp.PDB_code GF2 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GF2 _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 24 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DG _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H13 F N5 O7 P' _Chem_comp.Formula_weight 365.212 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2KWG _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/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4-,6-,9-/m1/s1 ; InChI InChI 1.03 34063 GF2 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3F SMILES_CANONICAL CACTVS 3.370 34063 GF2 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F SMILES CACTVS 3.370 34063 GF2 O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(F)C3O SMILES ACDLabs 12.01 34063 GF2 ZTDPJNQLNRZPCT-DXTOWSMRSA-N InChIKey InChI 1.03 34063 GF2 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.0 34063 GF2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 34063 GF2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID "2'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 34063 GF2 '[(2R,3R,4R,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 34063 GF2 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 F F F F . F . . N 0 . . . 1 no no . . . . 7.796 . 6.027 . 31.627 . -1.141 -2.891 -0.423 1 . 34063 GF2 P P P P . P . . N 0 . . . 1 no no . . . . 1.839 . 9.212 . 31.145 . 5.130 0.916 0.312 2 . 34063 GF2 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 4.432 . 0.666 . 32.495 . -5.558 0.676 0.446 3 . 34063 GF2 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 5.640 . 1.262 . 32.636 . -4.923 -0.404 0.982 4 . 34063 GF2 N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 6.684 . 0.481 . 32.716 . -5.652 -1.317 1.702 5 . 34063 GF2 N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 5.844 . 2.577 . 32.662 . -3.632 -0.597 0.828 6 . 34063 GF2 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 4.686 . 3.295 . 32.544 . -2.881 0.266 0.134 7 . 34063 GF2 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 3.409 . 2.793 . 32.413 . -3.476 1.395 -0.441 8 . 34063 GF2 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 3.243 . 1.360 . 32.390 . -4.867 1.588 -0.272 9 . 34063 GF2 O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 2.212 . 0.695 . 32.284 . -5.427 2.557 -0.756 10 . 34063 GF2 N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 2.485 . 3.843 . 32.312 . -2.497 2.086 -1.076 11 . 34063 GF2 C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 3.229 . 4.917 . 32.370 . -1.365 1.463 -0.928 12 . 34063 GF2 N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 4.572 . 4.667 . 32.522 . -1.553 0.332 -0.187 13 . 34063 GF2 C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 5.701 . 5.624 . 32.642 . -0.520 -0.635 0.194 14 . 34063 GF2 OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 2.201 . 10.350 . 30.259 . 6.264 -0.217 0.162 15 . 34063 GF2 C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 6.477 . 5.706 . 31.328 . -0.429 -1.766 -0.854 16 . 34063 GF2 OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . 0.707 . 8.338 . 30.744 . 5.092 1.742 -0.915 17 . 34063 GF2 C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . 5.744 . 6.833 . 30.589 . 1.081 -2.080 -0.937 18 . 34063 GF2 O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 6.512 . 7.413 . 29.545 . 1.334 -3.433 -0.551 19 . 34063 GF2 C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 5.516 . 7.774 . 31.781 . 1.724 -1.102 0.071 20 . 34063 GF2 O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 5.222 . 6.940 . 32.903 . 0.783 -0.012 0.179 21 . 34063 GF2 C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 4.428 . 8.835 . 31.553 . 3.066 -0.595 -0.461 22 . 34063 GF2 O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 3.141 . 8.272 . 31.330 . 3.698 0.215 0.532 23 . 34063 GF2 OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . 1.184 . 10.044 . 32.501 . 5.470 1.851 1.578 24 . 34063 GF2 HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 4.399 . -0.333 . 32.465 . -6.513 0.789 0.578 25 . 34063 GF2 HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 7.599 . 0.876 . 32.794 . -6.605 -1.188 1.824 26 . 34063 GF2 HN2A HN2A HN2A HN2A . H . . N 0 . . . 0 no no . . . . 6.568 . -0.512 . 32.699 . -5.213 -2.091 2.089 27 . 34063 GF2 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 2.823 . 5.915 . 32.304 . -0.419 1.791 -1.332 28 . 34063 GF2 H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 6.339 . 5.263 . 33.462 . -0.733 -1.046 1.181 29 . 34063 GF2 HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . 1.620 . 10.364 . 29.507 . 6.345 -0.797 0.932 30 . 34063 GF2 H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 6.514 . 4.784 . 30.729 . -0.804 -1.424 -1.818 31 . 34063 GF2 H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 4.836 . 6.534 . 30.044 . 1.456 -1.893 -1.943 32 . 34063 GF2 HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no no . . . . 6.009 . 8.101 . 29.126 . 0.903 -4.090 -1.115 33 . 34063 GF2 H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 6.423 . 8.374 . 31.946 . 1.857 -1.586 1.038 34 . 34063 GF2 H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 4.376 . 9.474 . 32.447 . 3.707 -1.444 -0.698 35 . 34063 GF2 H5'A H5'A H5'A H5'A . H . . N 0 . . . 0 no no . . . . 4.704 . 9.428 . 30.669 . 2.900 -0.003 -1.361 36 . 34063 GF2 HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . 0.293 . 9.750 . 32.653 . 6.321 2.306 1.513 37 . 34063 GF2 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 P O5' no N 1 . 34063 GF2 2 . SING N1 C2 no N 2 . 34063 GF2 3 . DOUB C2 N3 no N 3 . 34063 GF2 4 . SING C2 N2 no N 4 . 34063 GF2 5 . SING C4 N3 no N 5 . 34063 GF2 6 . DOUB C5 C4 yes N 6 . 34063 GF2 7 . SING C6 N1 no N 7 . 34063 GF2 8 . SING C6 C5 no N 8 . 34063 GF2 9 . DOUB O6 C6 no N 9 . 34063 GF2 10 . SING N7 C5 yes N 10 . 34063 GF2 11 . DOUB N7 C8 yes N 11 . 34063 GF2 12 . SING C8 N9 yes N 12 . 34063 GF2 13 . SING N9 C4 yes N 13 . 34063 GF2 14 . SING N9 C1' no N 14 . 34063 GF2 15 . SING C1' O4' no N 15 . 34063 GF2 16 . SING OP2 P no N 16 . 34063 GF2 17 . SING C2' F no N 17 . 34063 GF2 18 . SING C2' C1' no N 18 . 34063 GF2 19 . DOUB OP1 P no N 19 . 34063 GF2 20 . SING C3' C2' no N 20 . 34063 GF2 21 . SING C3' C4' no N 21 . 34063 GF2 22 . SING O3' C3' no N 22 . 34063 GF2 23 . SING C4' O4' no N 23 . 34063 GF2 24 . SING C5' C4' no N 24 . 34063 GF2 25 . SING O5' C5' no N 25 . 34063 GF2 26 . SING P OP3 no N 26 . 34063 GF2 27 . SING N1 HN1 no N 27 . 34063 GF2 28 . SING N2 HN2 no N 28 . 34063 GF2 29 . SING N2 HN2A no N 29 . 34063 GF2 30 . SING C8 H8 no N 30 . 34063 GF2 31 . SING C1' H1' no N 31 . 34063 GF2 32 . SING OP2 HOP2 no N 32 . 34063 GF2 33 . SING C2' H2' no N 33 . 34063 GF2 34 . SING C3' H3' no N 34 . 34063 GF2 35 . SING O3' HO3' no N 35 . 34063 GF2 36 . SING C4' H4' no N 36 . 34063 GF2 37 . SING C5' H5' no N 37 . 34063 GF2 38 . SING C5' H5'A no N 38 . 34063 GF2 39 . SING OP3 HOP3 no N 39 . 34063 GF2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34063 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.9 mM DNA, 10.0 mM potassium phosphate, 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 . . 0.9 . . mM . . . . 34063 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10.0 . . mM . . . . 34063 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34063 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.9 mM DNA, 10.0 mM potassium phosphate, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DNA 'natural abundance' . . 1 $entity_1 . . 0.9 . . mM . . . . 34063 2 2 'potassium phosphate' 'natural abundance' . . . . . . 10.0 . . mM . . . . 34063 2 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 34063 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 34063 1 pH 7.0 . pH 34063 1 pressure 1 . atm 34063 1 temperature 298 . K 34063 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34063 _Software.ID 1 _Software.Name AMBER _Software.Version 14 _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' . . 34063 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34063 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34063 _Software.ID 2 _Software.Name Analysis _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34063 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34063 2 'peak picking' 34063 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34063 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version 2.39 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34063 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34063 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34063 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 34063 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 600 . . . 34063 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 34063 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34063 1 2 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34063 1 3 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34063 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34063 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 34063 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.25144953 . . . . . 34063 1 H 1 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 34063 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 34063 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_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' . . . 34063 1 2 '2D 1H-13C HSQC aromatic' . . . 34063 1 3 '2D DQF-COSY' . . . 34063 1 4 '2D 1H-1H NOESY' . . . 34063 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GF0 H1' H 1 6.145 0.001 . 1 . 1022 . A 1 GF0 H1' . 34063 1 2 . 1 1 1 1 GF0 H2' H 1 5.608 0.003 . 1 . 1023 . A 1 GF0 H2' . 34063 1 3 . 1 1 1 1 GF0 H3' H 1 4.872 0.004 . 1 . 1071 . A 1 GF0 H3' . 34063 1 4 . 1 1 1 1 GF0 H4' H 1 4.499 0.002 . 1 . 1393 . A 1 GF0 H4' . 34063 1 5 . 1 1 1 1 GF0 H8 H 1 7.993 0.001 . 1 . 1021 . A 1 GF0 H8 . 34063 1 6 . 1 1 1 1 GF0 C8 C 13 137.602 . . 1 . 1024 . A 1 GF0 C8 . 34063 1 7 . 1 1 1 1 GF0 HN1 H 1 11.573 0.001 . 1 . 1116 . A 1 GF0 HN1 . 34063 1 8 . 1 1 2 2 DG H1 H 1 11.324 0.002 . 1 . 1117 . A 2 DG H1 . 34063 1 9 . 1 1 2 2 DG H1' H 1 6.234 0.002 . 1 . 1028 . A 2 DG H1' . 34063 1 10 . 1 1 2 2 DG H2' H 1 2.582 0.001 . 1 . 1030 . A 2 DG H2' . 34063 1 11 . 1 1 2 2 DG H2'' H 1 2.712 0.003 . 1 . 1029 . A 2 DG H2'' . 34063 1 12 . 1 1 2 2 DG H3' H 1 4.960 . . 1 . 1072 . A 2 DG H3' . 34063 1 13 . 1 1 2 2 DG H4' H 1 4.540 0.002 . 1 . 1785 . A 2 DG H4' . 34063 1 14 . 1 1 2 2 DG H5' H 1 4.338 0.001 . 2 . 1786 . A 2 DG H5' . 34063 1 15 . 1 1 2 2 DG H5'' H 1 4.287 0.002 . 2 . 1787 . A 2 DG H5'' . 34063 1 16 . 1 1 2 2 DG H8 H 1 7.713 0.001 . 1 . 1026 . A 2 DG H8 . 34063 1 17 . 1 1 2 2 DG C8 C 13 137.705 . . 1 . 1027 . A 2 DG C8 . 34063 1 18 . 1 1 3 3 DG H1 H 1 11.175 0.001 . 1 . 1118 . A 3 DG H1 . 34063 1 19 . 1 1 3 3 DG H1' H 1 6.189 0.001 . 1 . 1032 . A 3 DG H1' . 34063 1 20 . 1 1 3 3 DG H2' H 1 2.637 0.002 . 1 . 1171 . A 3 DG H2' . 34063 1 21 . 1 1 3 3 DG H2'' H 1 2.584 0.003 . 1 . 1172 . A 3 DG H2'' . 34063 1 22 . 1 1 3 3 DG H3' H 1 4.993 0.003 . 1 . 1073 . A 3 DG H3' . 34063 1 23 . 1 1 3 3 DG H4' H 1 4.211 . . 1 . 1794 . A 3 DG H4' . 34063 1 24 . 1 1 3 3 DG H5' H 1 4.090 0.0 . 2 . 1792 . A 3 DG H5' . 34063 1 25 . 1 1 3 3 DG H5'' H 1 3.877 0.001 . 2 . 1793 . A 3 DG H5'' . 34063 1 26 . 1 1 3 3 DG H8 H 1 7.605 0.001 . 1 . 1031 . A 3 DG H8 . 34063 1 27 . 1 1 3 3 DG C8 C 13 137.472 . . 1 . 1033 . A 3 DG C8 . 34063 1 28 . 1 1 4 4 DA H1' H 1 6.589 0.002 . 1 . 1075 . A 4 DA H1' . 34063 1 29 . 1 1 4 4 DA H2 H 1 8.330 0.001 . 1 . 1105 . A 4 DA H2 . 34063 1 30 . 1 1 4 4 DA H2' H 1 2.939 0.004 . 1 . 1096 . A 4 DA H2' . 34063 1 31 . 1 1 4 4 DA H2'' H 1 2.887 0.003 . 1 . 1095 . A 4 DA H2'' . 34063 1 32 . 1 1 4 4 DA H3' H 1 4.908 0.003 . 1 . 1074 . A 4 DA H3' . 34063 1 33 . 1 1 4 4 DA H4' H 1 4.602 0.004 . 1 . 1708 . A 4 DA H4' . 34063 1 34 . 1 1 4 4 DA H5' H 1 4.152 0.001 . 2 . 1783 . A 4 DA H5' . 34063 1 35 . 1 1 4 4 DA H5'' H 1 4.213 0.002 . 2 . 1784 . A 4 DA H5'' . 34063 1 36 . 1 1 4 4 DA H8 H 1 8.571 0.002 . 1 . 1000 . A 4 DA H8 . 34063 1 37 . 1 1 4 4 DA C2 C 13 155.529 . . 1 . 1106 . A 4 DA C2 . 34063 1 38 . 1 1 4 4 DA C8 C 13 142.785 . . 1 . 1001 . A 4 DA C8 . 34063 1 39 . 1 1 5 5 DT H1' H 1 6.546 0.002 . 1 . 1003 . A 5 DT H1' . 34063 1 40 . 1 1 5 5 DT H2' H 1 2.584 0.003 . 1 . 1093 . A 5 DT H2' . 34063 1 41 . 1 1 5 5 DT H2'' H 1 2.639 0.002 . 1 . 1094 . A 5 DT H2'' . 34063 1 42 . 1 1 5 5 DT H3' H 1 5.022 . . 1 . 1076 . A 5 DT H3' . 34063 1 43 . 1 1 5 5 DT H4' H 1 4.509 . . 1 . 1594 . A 5 DT H4' . 34063 1 44 . 1 1 5 5 DT H6 H 1 7.837 0.001 . 1 . 1002 . A 5 DT H6 . 34063 1 45 . 1 1 5 5 DT H71 H 1 2.023 0.001 . 1 . 1057 . A 5 DT H71 . 34063 1 46 . 1 1 5 5 DT H72 H 1 2.023 0.001 . 1 . 1057 . A 5 DT H72 . 34063 1 47 . 1 1 5 5 DT H73 H 1 2.023 0.001 . 1 . 1057 . A 5 DT H73 . 34063 1 48 . 1 1 5 5 DT C6 C 13 140.200 . . 1 . 1005 . A 5 DT C6 . 34063 1 49 . 1 1 6 6 GF2 H1' H 1 6.024 0.002 . 1 . 1016 . A 6 GF2 H1' . 34063 1 50 . 1 1 6 6 GF2 H2' H 1 5.396 0.001 . 1 . 1017 . A 6 GF2 H2' . 34063 1 51 . 1 1 6 6 GF2 H3' H 1 4.864 0.002 . 1 . 1134 . A 6 GF2 H3' . 34063 1 52 . 1 1 6 6 GF2 H4' H 1 4.566 . . 1 . 1795 . A 6 GF2 H4' . 34063 1 53 . 1 1 6 6 GF2 H8 H 1 8.013 0.001 . 1 . 1004 . A 6 GF2 H8 . 34063 1 54 . 1 1 6 6 GF2 C8 C 13 138.084 . . 1 . 1015 . A 6 GF2 C8 . 34063 1 55 . 1 1 6 6 GF2 HN1 H 1 11.517 0.001 . 1 . 1113 . A 6 GF2 HN1 . 34063 1 56 . 1 1 7 7 DG H1 H 1 11.353 0.002 . 1 . 1114 . A 7 DG H1 . 34063 1 57 . 1 1 7 7 DG H1' H 1 5.999 0.003 . 1 . 1083 . A 7 DG H1' . 34063 1 58 . 1 1 7 7 DG H2' H 1 2.581 0.005 . 1 . 1019 . A 7 DG H2' . 34063 1 59 . 1 1 7 7 DG H2'' H 1 2.693 0.002 . 1 . 1020 . A 7 DG H2'' . 34063 1 60 . 1 1 7 7 DG H3' H 1 5.025 0.004 . 1 . 1133 . A 7 DG H3' . 34063 1 61 . 1 1 7 7 DG H8 H 1 7.773 0.001 . 1 . 1018 . A 7 DG H8 . 34063 1 62 . 1 1 7 7 DG C8 C 13 137.825 . . 1 . 1025 . A 7 DG C8 . 34063 1 63 . 1 1 8 8 DG H1 H 1 11.109 0.002 . 1 . 1115 . A 8 DG H1 . 34063 1 64 . 1 1 8 8 DG H1' H 1 5.920 0.001 . 1 . 1080 . A 8 DG H1' . 34063 1 65 . 1 1 8 8 DG H2' H 1 2.125 0.002 . 1 . 1082 . A 8 DG H2' . 34063 1 66 . 1 1 8 8 DG H2'' H 1 2.411 0.001 . 1 . 1081 . A 8 DG H2'' . 34063 1 67 . 1 1 8 8 DG H3' H 1 4.950 0.002 . 1 . 1132 . A 8 DG H3' . 34063 1 68 . 1 1 8 8 DG H8 H 1 7.515 0.001 . 1 . 1078 . A 8 DG H8 . 34063 1 69 . 1 1 8 8 DG C8 C 13 136.800 . . 1 . 1079 . A 8 DG C8 . 34063 1 70 . 1 1 9 9 DA H1' H 1 6.042 0.001 . 1 . 1084 . A 9 DA H1' . 34063 1 71 . 1 1 9 9 DA H2 H 1 7.756 0.0 . 1 . 1124 . A 9 DA H2 . 34063 1 72 . 1 1 9 9 DA H2' H 1 2.679 0.002 . 1 . 1086 . A 9 DA H2' . 34063 1 73 . 1 1 9 9 DA H2'' H 1 2.524 0.001 . 1 . 1085 . A 9 DA H2'' . 34063 1 74 . 1 1 9 9 DA H3' H 1 4.954 0.001 . 1 . 1136 . A 9 DA H3' . 34063 1 75 . 1 1 9 9 DA H8 H 1 8.053 0.001 . 1 . 1077 . A 9 DA H8 . 34063 1 76 . 1 1 9 9 DA C2 C 13 154.815 . . 1 . 1125 . A 9 DA C2 . 34063 1 77 . 1 1 9 9 DA C8 C 13 141.592 . . 1 . 1126 . A 9 DA C8 . 34063 1 78 . 1 1 10 10 DC H1' H 1 5.865 0.003 . 1 . 1068 . A 10 DC H1' . 34063 1 79 . 1 1 10 10 DC H2' H 1 1.783 0.004 . 1 . 1069 . A 10 DC H2' . 34063 1 80 . 1 1 10 10 DC H2'' H 1 2.164 0.002 . 1 . 1070 . A 10 DC H2'' . 34063 1 81 . 1 1 10 10 DC H3' H 1 4.584 0.001 . 1 . 1135 . A 10 DC H3' . 34063 1 82 . 1 1 10 10 DC H5 H 1 5.908 0.004 . 1 . 1009 . A 10 DC H5 . 34063 1 83 . 1 1 10 10 DC H6 H 1 7.571 0.002 . 1 . 1010 . A 10 DC H6 . 34063 1 84 . 1 1 10 10 DC C6 C 13 143.444 . . 1 . 1011 . A 10 DC C6 . 34063 1 85 . 1 1 11 11 DA H1' H 1 5.748 0.004 . 1 . 1063 . A 11 DA H1' . 34063 1 86 . 1 1 11 11 DA H2 H 1 7.668 0.002 . 1 . 1107 . A 11 DA H2 . 34063 1 87 . 1 1 11 11 DA H2' H 1 2.369 0.001 . 1 . 1067 . A 11 DA H2' . 34063 1 88 . 1 1 11 11 DA H2'' H 1 2.100 0.002 . 1 . 1066 . A 11 DA H2'' . 34063 1 89 . 1 1 11 11 DA H3' H 1 4.477 0.002 . 1 . 1138 . A 11 DA H3' . 34063 1 90 . 1 1 11 11 DA H4' H 1 3.925 0.002 . 1 . 1709 . A 11 DA H4' . 34063 1 91 . 1 1 11 11 DA H8 H 1 7.830 0.001 . 1 . 1062 . A 11 DA H8 . 34063 1 92 . 1 1 11 11 DA C2 C 13 154.859 . . 1 . 1108 . A 11 DA C2 . 34063 1 93 . 1 1 11 11 DA C8 C 13 141.565 . . 1 . 1064 . A 11 DA C8 . 34063 1 94 . 1 1 12 12 DC H1' H 1 5.512 0.002 . 1 . 1054 . A 12 DC H1' . 34063 1 95 . 1 1 12 12 DC H2' H 1 1.733 0.002 . 1 . 1055 . A 12 DC H2' . 34063 1 96 . 1 1 12 12 DC H2'' H 1 1.997 0.002 . 1 . 1056 . A 12 DC H2'' . 34063 1 97 . 1 1 12 12 DC H3' H 1 4.380 0.002 . 1 . 1137 . A 12 DC H3' . 34063 1 98 . 1 1 12 12 DC H4' H 1 3.572 0.004 . 1 . 1392 . A 12 DC H4' . 34063 1 99 . 1 1 12 12 DC H5 H 1 5.182 0.001 . 1 . 1007 . A 12 DC H5 . 34063 1 100 . 1 1 12 12 DC H5' H 1 3.520 0.003 . 1 . 1592 . A 12 DC H5' . 34063 1 101 . 1 1 12 12 DC H5'' H 1 3.386 0.002 . 1 . 1593 . A 12 DC H5'' . 34063 1 102 . 1 1 12 12 DC H6 H 1 7.022 0.001 . 1 . 1006 . A 12 DC H6 . 34063 1 103 . 1 1 12 12 DC C6 C 13 143.637 . . 1 . 1008 . A 12 DC C6 . 34063 1 104 . 1 1 13 13 DA H1' H 1 5.776 0.005 . 1 . 1059 . A 13 DA H1' . 34063 1 105 . 1 1 13 13 DA H2 H 1 7.760 0.001 . 1 . 1391 . A 13 DA H2 . 34063 1 106 . 1 1 13 13 DA H2' H 1 2.295 0.004 . 1 . 1060 . A 13 DA H2' . 34063 1 107 . 1 1 13 13 DA H2'' H 1 2.618 0.002 . 1 . 1061 . A 13 DA H2'' . 34063 1 108 . 1 1 13 13 DA H3' H 1 4.743 0.001 . 1 . 1173 . A 13 DA H3' . 34063 1 109 . 1 1 13 13 DA H4' H 1 4.060 0.0 . 1 . 1396 . A 13 DA H4' . 34063 1 110 . 1 1 13 13 DA H5' H 1 3.745 0.003 . 2 . 1394 . A 13 DA H5' . 34063 1 111 . 1 1 13 13 DA H5'' H 1 3.306 0.002 . 2 . 1395 . A 13 DA H5'' . 34063 1 112 . 1 1 13 13 DA H8 H 1 7.883 0.001 . 1 . 1058 . A 13 DA H8 . 34063 1 113 . 1 1 13 13 DA C8 C 13 141.269 . . 1 . 1065 . A 13 DA C8 . 34063 1 114 . 1 1 14 14 DG H1 H 1 11.366 0.002 . 1 . 1121 . A 14 DG H1 . 34063 1 115 . 1 1 14 14 DG H1' H 1 6.037 0.002 . 1 . 1042 . A 14 DG H1' . 34063 1 116 . 1 1 14 14 DG H2' H 1 3.656 0.003 . 1 . 1091 . A 14 DG H2' . 34063 1 117 . 1 1 14 14 DG H2'' H 1 3.098 0.002 . 1 . 1092 . A 14 DG H2'' . 34063 1 118 . 1 1 14 14 DG H3' H 1 4.862 . . 1 . 1453 . A 14 DG H3' . 34063 1 119 . 1 1 14 14 DG H8 H 1 7.224 0.002 . 1 . 1041 . A 14 DG H8 . 34063 1 120 . 1 1 14 14 DG C8 C 13 141.298 . . 1 . 1043 . A 14 DG C8 . 34063 1 121 . 1 1 15 15 DG H1 H 1 11.427 0.001 . 1 . 1120 . A 15 DG H1 . 34063 1 122 . 1 1 15 15 DG H1' H 1 5.806 0.001 . 1 . 1045 . A 15 DG H1' . 34063 1 123 . 1 1 15 15 DG H2' H 1 2.928 0.001 . 1 . 1090 . A 15 DG H2' . 34063 1 124 . 1 1 15 15 DG H2'' H 1 2.814 0.003 . 1 . 1089 . A 15 DG H2'' . 34063 1 125 . 1 1 15 15 DG H3' H 1 5.014 0.001 . 1 . 1452 . A 15 DG H3' . 34063 1 126 . 1 1 15 15 DG H8 H 1 7.330 0.001 . 1 . 1044 . A 15 DG H8 . 34063 1 127 . 1 1 15 15 DG C8 C 13 140.616 . . 1 . 1046 . A 15 DG C8 . 34063 1 128 . 1 1 16 16 DG H1 H 1 10.937 0.001 . 1 . 1119 . A 16 DG H1 . 34063 1 129 . 1 1 16 16 DG H1' H 1 5.826 0.002 . 1 . 1048 . A 16 DG H1' . 34063 1 130 . 1 1 16 16 DG H2' H 1 2.654 0.004 . 1 . 1088 . A 16 DG H2' . 34063 1 131 . 1 1 16 16 DG H2'' H 1 2.320 0.001 . 1 . 1087 . A 16 DG H2'' . 34063 1 132 . 1 1 16 16 DG H3' H 1 4.966 . . 1 . 1454 . A 16 DG H3' . 34063 1 133 . 1 1 16 16 DG H4' H 1 4.298 . . 1 . 1860 . A 16 DG H4' . 34063 1 134 . 1 1 16 16 DG H8 H 1 7.520 0.002 . 1 . 1047 . A 16 DG H8 . 34063 1 135 . 1 1 16 16 DG C8 C 13 141.258 . . 1 . 1049 . A 16 DG C8 . 34063 1 136 . 1 1 17 17 DG H1' H 1 5.572 0.002 . 1 . 1599 . A 17 DG H1' . 34063 1 137 . 1 1 17 17 DG H2' H 1 2.293 0.001 . 2 . 1814 . A 17 DG H2' . 34063 1 138 . 1 1 17 17 DG H2'' H 1 2.354 . . 2 . 1815 . A 17 DG H2'' . 34063 1 139 . 1 1 17 17 DG H3' H 1 4.743 0.002 . 1 . 1711 . A 17 DG H3' . 34063 1 140 . 1 1 17 17 DG H8 H 1 7.791 0.002 . 1 . 1600 . A 17 DG H8 . 34063 1 141 . 1 1 17 17 DG C8 C 13 139.005 . . 1 . 1601 . A 17 DG C8 . 34063 1 142 . 1 1 18 18 DA H1' H 1 6.048 0.003 . 1 . 1112 . A 18 DA H1' . 34063 1 143 . 1 1 18 18 DA H2 H 1 7.575 0.001 . 1 . 1103 . A 18 DA H2 . 34063 1 144 . 1 1 18 18 DA H2' H 1 2.334 0.001 . 1 . 1597 . A 18 DA H2' . 34063 1 145 . 1 1 18 18 DA H2'' H 1 2.334 0.001 . 1 . 1598 . A 18 DA H2'' . 34063 1 146 . 1 1 18 18 DA H3' H 1 4.689 0.001 . 1 . 1710 . A 18 DA H3' . 34063 1 147 . 1 1 18 18 DA H5' H 1 3.784 0.005 . 2 . 1790 . A 18 DA H5' . 34063 1 148 . 1 1 18 18 DA H5'' H 1 3.611 0.002 . 2 . 1791 . A 18 DA H5'' . 34063 1 149 . 1 1 18 18 DA H8 H 1 7.864 0.001 . 1 . 1102 . A 18 DA H8 . 34063 1 150 . 1 1 18 18 DA C2 C 13 154.379 . . 1 . 1104 . A 18 DA C2 . 34063 1 151 . 1 1 18 18 DA C8 C 13 141.309 . . 1 . 1596 . A 18 DA C8 . 34063 1 152 . 1 1 19 19 DC H1' H 1 5.597 0.006 . 1 . 1151 . A 19 DC H1' . 34063 1 153 . 1 1 19 19 DC H2' H 1 2.138 0.002 . 1 . 1131 . A 19 DC H2' . 34063 1 154 . 1 1 19 19 DC H2'' H 1 2.369 0.001 . 1 . 1130 . A 19 DC H2'' . 34063 1 155 . 1 1 19 19 DC H3' H 1 4.589 . . 1 . 1174 . A 19 DC H3' . 34063 1 156 . 1 1 19 19 DC H4' H 1 4.237 0.003 . 1 . 1589 . A 19 DC H4' . 34063 1 157 . 1 1 19 19 DC H5 H 1 5.740 0.002 . 1 . 1013 . A 19 DC H5 . 34063 1 158 . 1 1 19 19 DC H5' H 1 3.695 0.004 . 1 . 1591 . A 19 DC H5' . 34063 1 159 . 1 1 19 19 DC H5'' H 1 3.552 0.002 . 1 . 1590 . A 19 DC H5'' . 34063 1 160 . 1 1 19 19 DC H6 H 1 7.312 0.001 . 1 . 1012 . A 19 DC H6 . 34063 1 161 . 1 1 19 19 DC C6 C 13 142.849 . . 1 . 1014 . A 19 DC C6 . 34063 1 162 . 1 1 20 20 GF2 H1' H 1 5.845 0.002 . 1 . 1037 . A 20 GF2 H1' . 34063 1 163 . 1 1 20 20 GF2 H2' H 1 5.805 0.002 . 1 . 1035 . A 20 GF2 H2' . 34063 1 164 . 1 1 20 20 GF2 H3' H 1 4.971 0.001 . 1 . 1109 . A 20 GF2 H3' . 34063 1 165 . 1 1 20 20 GF2 H4' H 1 4.571 0.002 . 1 . 1139 . A 20 GF2 H4' . 34063 1 166 . 1 1 20 20 GF2 H5' H 1 4.051 0.0 . 2 . 1788 . A 20 GF2 H5' . 34063 1 167 . 1 1 20 20 GF2 H8 H 1 8.236 0.001 . 1 . 1034 . A 20 GF2 H8 . 34063 1 168 . 1 1 20 20 GF2 C8 C 13 138.635 . . 1 . 1036 . A 20 GF2 C8 . 34063 1 169 . 1 1 20 20 GF2 HN1 H 1 11.684 0.003 . 1 . 1050 . A 20 GF2 HN1 . 34063 1 170 . 1 1 21 21 DG H1 H 1 11.536 0.003 . 1 . 1051 . A 21 DG H1 . 34063 1 171 . 1 1 21 21 DG H1' H 1 6.011 0.004 . 1 . 1038 . A 21 DG H1' . 34063 1 172 . 1 1 21 21 DG H2' H 1 2.569 0.002 . 1 . 1039 . A 21 DG H2' . 34063 1 173 . 1 1 21 21 DG H2'' H 1 2.682 0.002 . 1 . 1040 . A 21 DG H2'' . 34063 1 174 . 1 1 21 21 DG H3' H 1 5.046 0.001 . 1 . 1110 . A 21 DG H3' . 34063 1 175 . 1 1 21 21 DG H8 H 1 7.688 0.002 . 1 . 1128 . A 21 DG H8 . 34063 1 176 . 1 1 21 21 DG C8 C 13 137.754 . . 1 . 1129 . A 21 DG C8 . 34063 1 177 . 1 1 22 22 DG H1 H 1 11.427 0.001 . 1 . 1052 . A 22 DG H1 . 34063 1 178 . 1 1 22 22 DG H1' H 1 6.316 0.001 . 1 . 1098 . A 22 DG H1' . 34063 1 179 . 1 1 22 22 DG H2' H 1 2.587 0.002 . 1 . 1101 . A 22 DG H2' . 34063 1 180 . 1 1 22 22 DG H2'' H 1 2.436 0.0 . 1 . 1100 . A 22 DG H2'' . 34063 1 181 . 1 1 22 22 DG H3' H 1 4.683 0.001 . 1 . 1111 . A 22 DG H3' . 34063 1 182 . 1 1 22 22 DG H4' H 1 4.341 0.003 . 1 . 1595 . A 22 DG H4' . 34063 1 183 . 1 1 22 22 DG H8 H 1 7.871 0.001 . 1 . 1097 . A 22 DG H8 . 34063 1 184 . 1 1 22 22 DG C8 C 13 137.643 . . 1 . 1099 . A 22 DG C8 . 34063 1 stop_ save_