data_34499 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34499 _Entry.Title ; 2'-F-riboguanosine and LNA modified hybrid type G-quadruplex with V-loop ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-03-19 _Entry.Accession_date 2020-03-19 _Entry.Last_release_date 2020-07-13 _Entry.Original_release_date 2020-07-13 _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 K. Weisz K. . . . 34499 2 L. Haase L. . . . 34499 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 2'-F-riboguanosine . 34499 DNA . 34499 G-quadruplex . 34499 LNA . 34499 V-loop . 34499 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34499 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 34499 '1H chemical shifts' 113 34499 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 . . 2023-02-15 2020-03-19 update BMRB 'update entry citation' 34499 1 . . 2020-08-31 2020-03-19 original author 'original release' 34499 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6YCV 'BMRB Entry Tracking System' 34499 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34499 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32890406 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Locked nucleic acid building blocks as versatile tools for advanced G-quadruplex design ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 48 _Citation.Journal_issue 18 _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 10555 _Citation.Page_last 10566 _Citation.Year 2020 _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 Linn Haase L. . . . 34499 1 2 Klaus Weisz K. . . . 34499 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34499 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*GP*GP*GP*AP*TP*GP*GP*GP*AP*CP*AP*CP*AP*(GF2))-R(P*(LCG))-D(P*GP*GP*AP*CP*GP*GP*G)-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34499 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34499 _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 ; GGGATGGGACACAXXGGACG 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 7018.492 _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 . DG . 34499 1 2 . DG . 34499 1 3 . DG . 34499 1 4 . DA . 34499 1 5 . DT . 34499 1 6 . DG . 34499 1 7 . DG . 34499 1 8 . DG . 34499 1 9 . DA . 34499 1 10 . DC . 34499 1 11 . DA . 34499 1 12 . DC . 34499 1 13 . DA . 34499 1 14 . GF2 . 34499 1 15 . LCG . 34499 1 16 . DG . 34499 1 17 . DG . 34499 1 18 . DA . 34499 1 19 . DC . 34499 1 20 . DG . 34499 1 21 . DG . 34499 1 22 . DG . 34499 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 34499 1 . DG 2 2 34499 1 . DG 3 3 34499 1 . DA 4 4 34499 1 . DT 5 5 34499 1 . DG 6 6 34499 1 . DG 7 7 34499 1 . DG 8 8 34499 1 . DA 9 9 34499 1 . DC 10 10 34499 1 . DA 11 11 34499 1 . DC 12 12 34499 1 . DA 13 13 34499 1 . GF2 14 14 34499 1 . LCG 15 15 34499 1 . DG 16 16 34499 1 . DG 17 17 34499 1 . DA 18 18 34499 1 . DC 19 19 34499 1 . DG 20 20 34499 1 . DG 21 21 34499 1 . DG 22 22 34499 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 34499 _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 . . . . . . . . . . . . . 34499 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 34499 _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' . . . . . . . . . . . . . . . . 34499 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GF2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GF2 _Chem_comp.Entry_ID 34499 _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.Atom_nomenclature_source . _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 34499 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 34499 GF2 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F SMILES CACTVS 3.370 34499 GF2 O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(F)C3O SMILES ACDLabs 12.01 34499 GF2 ZTDPJNQLNRZPCT-DXTOWSMRSA-N InChIKey InChI 1.03 34499 GF2 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.0 34499 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 34499 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 34499 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 34499 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 . 34499 GF2 P P P P . P . . N 0 . . . 1 no no . . . . 1.839 . 9.212 . 31.145 . 5.130 0.916 0.312 2 . 34499 GF2 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 4.432 . 0.666 . 32.495 . -5.558 0.676 0.446 3 . 34499 GF2 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 5.640 . 1.262 . 32.636 . -4.923 -0.404 0.982 4 . 34499 GF2 N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 6.684 . 0.481 . 32.716 . -5.652 -1.317 1.702 5 . 34499 GF2 N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 5.844 . 2.577 . 32.662 . -3.632 -0.597 0.828 6 . 34499 GF2 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 4.686 . 3.295 . 32.544 . -2.881 0.266 0.134 7 . 34499 GF2 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 3.409 . 2.793 . 32.413 . -3.476 1.395 -0.441 8 . 34499 GF2 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 3.243 . 1.360 . 32.390 . -4.867 1.588 -0.272 9 . 34499 GF2 O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 2.212 . 0.695 . 32.284 . -5.427 2.557 -0.756 10 . 34499 GF2 N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 2.485 . 3.843 . 32.312 . -2.497 2.086 -1.076 11 . 34499 GF2 C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 3.229 . 4.917 . 32.370 . -1.365 1.463 -0.928 12 . 34499 GF2 N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 4.572 . 4.667 . 32.522 . -1.553 0.332 -0.187 13 . 34499 GF2 C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 5.701 . 5.624 . 32.642 . -0.520 -0.635 0.194 14 . 34499 GF2 OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 2.201 . 10.350 . 30.259 . 6.264 -0.217 0.162 15 . 34499 GF2 C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 6.477 . 5.706 . 31.328 . -0.429 -1.766 -0.854 16 . 34499 GF2 OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . 0.707 . 8.338 . 30.744 . 5.092 1.742 -0.915 17 . 34499 GF2 C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . 5.744 . 6.833 . 30.589 . 1.081 -2.080 -0.937 18 . 34499 GF2 O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 6.512 . 7.413 . 29.545 . 1.334 -3.433 -0.551 19 . 34499 GF2 C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 5.516 . 7.774 . 31.781 . 1.724 -1.102 0.071 20 . 34499 GF2 O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 5.222 . 6.940 . 32.903 . 0.783 -0.012 0.179 21 . 34499 GF2 C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 4.428 . 8.835 . 31.553 . 3.066 -0.595 -0.461 22 . 34499 GF2 O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 3.141 . 8.272 . 31.330 . 3.698 0.215 0.532 23 . 34499 GF2 OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . 1.184 . 10.044 . 32.501 . 5.470 1.851 1.578 24 . 34499 GF2 HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 4.399 . -0.333 . 32.465 . -6.513 0.789 0.578 25 . 34499 GF2 HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 7.599 . 0.876 . 32.794 . -6.605 -1.188 1.824 26 . 34499 GF2 HN2A HN2A HN2A HN2A . H . . N 0 . . . 0 no no . . . . 6.568 . -0.512 . 32.699 . -5.213 -2.091 2.089 27 . 34499 GF2 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 2.823 . 5.915 . 32.304 . -0.419 1.791 -1.332 28 . 34499 GF2 H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 6.339 . 5.263 . 33.462 . -0.733 -1.046 1.181 29 . 34499 GF2 HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . 1.620 . 10.364 . 29.507 . 6.345 -0.797 0.932 30 . 34499 GF2 H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 6.514 . 4.784 . 30.729 . -0.804 -1.424 -1.818 31 . 34499 GF2 H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 4.836 . 6.534 . 30.044 . 1.456 -1.893 -1.943 32 . 34499 GF2 HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no no . . . . 6.009 . 8.101 . 29.126 . 0.903 -4.090 -1.115 33 . 34499 GF2 H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 6.423 . 8.374 . 31.946 . 1.857 -1.586 1.038 34 . 34499 GF2 H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 4.376 . 9.474 . 32.447 . 3.707 -1.444 -0.698 35 . 34499 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 . 34499 GF2 HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . 0.293 . 9.750 . 32.653 . 6.321 2.306 1.513 37 . 34499 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 . 34499 GF2 2 . SING N1 C2 no N 2 . 34499 GF2 3 . DOUB C2 N3 no N 3 . 34499 GF2 4 . SING C2 N2 no N 4 . 34499 GF2 5 . SING C4 N3 no N 5 . 34499 GF2 6 . DOUB C5 C4 yes N 6 . 34499 GF2 7 . SING C6 N1 no N 7 . 34499 GF2 8 . SING C6 C5 no N 8 . 34499 GF2 9 . DOUB O6 C6 no N 9 . 34499 GF2 10 . SING N7 C5 yes N 10 . 34499 GF2 11 . DOUB N7 C8 yes N 11 . 34499 GF2 12 . SING C8 N9 yes N 12 . 34499 GF2 13 . SING N9 C4 yes N 13 . 34499 GF2 14 . SING N9 C1' no N 14 . 34499 GF2 15 . SING C1' O4' no N 15 . 34499 GF2 16 . SING OP2 P no N 16 . 34499 GF2 17 . SING C2' F no N 17 . 34499 GF2 18 . SING C2' C1' no N 18 . 34499 GF2 19 . DOUB OP1 P no N 19 . 34499 GF2 20 . SING C3' C2' no N 20 . 34499 GF2 21 . SING C3' C4' no N 21 . 34499 GF2 22 . SING O3' C3' no N 22 . 34499 GF2 23 . SING C4' O4' no N 23 . 34499 GF2 24 . SING C5' C4' no N 24 . 34499 GF2 25 . SING O5' C5' no N 25 . 34499 GF2 26 . SING P OP3 no N 26 . 34499 GF2 27 . SING N1 HN1 no N 27 . 34499 GF2 28 . SING N2 HN2 no N 28 . 34499 GF2 29 . SING N2 HN2A no N 29 . 34499 GF2 30 . SING C8 H8 no N 30 . 34499 GF2 31 . SING C1' H1' no N 31 . 34499 GF2 32 . SING OP2 HOP2 no N 32 . 34499 GF2 33 . SING C2' H2' no N 33 . 34499 GF2 34 . SING C3' H3' no N 34 . 34499 GF2 35 . SING O3' HO3' no N 35 . 34499 GF2 36 . SING C4' H4' no N 36 . 34499 GF2 37 . SING C5' H5' no N 37 . 34499 GF2 38 . SING C5' H5'A no N 38 . 34499 GF2 39 . SING OP3 HOP3 no N 39 . 34499 GF2 stop_ save_ save_chem_comp_LCG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LCG _Chem_comp.Entry_ID 34499 _Chem_comp.ID LCG _Chem_comp.Provenance PDB _Chem_comp.Name '[(1R,3R,4R,7S)-7-HYDROXY-3-(GUANIN-9-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE' _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code LCG _Chem_comp.PDB_code LCG _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 G _Chem_comp.Three_letter_code LCG _Chem_comp.Number_atoms_all 39 _Chem_comp.Number_atoms_nh 25 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-3-16(7)9-5-6(17)11(24-9,1-22-5)2-23-25(19,20)21/h3,5-6,9,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,9-,11-/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 'C11 H14 N5 O8 P' _Chem_comp.Formula_weight 375.231 _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 1H0Q _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 FZGXOAHULCKQGE-HLJYALQUSA-N InChIKey InChI 1.03 34499 LCG ; InChI=1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-3-16(7)9-5-6(17)11(24-9,1-22-5)2-23-25(19,20)21/h3,5-6,9,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,9-,11-/m1/s1 ; InChI InChI 1.03 34499 LCG NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@]4(CO[C@@H]3[C@@H]4O)CO[P](O)(O)=O SMILES_CANONICAL CACTVS 3.341 34499 LCG NC1=Nc2n(cnc2C(=O)N1)[CH]3O[C]4(CO[CH]3[CH]4O)CO[P](O)(O)=O SMILES CACTVS 3.341 34499 LCG O=C2NC(=Nc1n(cnc12)C4OC3(C(O)C4OC3)COP(=O)(O)O)N SMILES ACDLabs 10.04 34499 LCG c1nc2c(n1C3C4C(C(O3)(CO4)COP(=O)(O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 34499 LCG c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@@](O3)(CO4)COP(=O)(O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34499 LCG 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-amino-9-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-1,9-dihydro-6H-purin-6-one 'SYSTEMATIC NAME' ACDLabs 10.04 34499 LCG '[(1R,4R,6R,7S)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-4-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34499 LCG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P P P P . P . . N 0 . . . 1 no no . . . . -3.891 . -2.803 . 5.998 . -0.875 -0.421 4.967 1 . 34499 LCG OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . -3.951 . -1.905 . 7.172 . -2.171 0.235 4.681 2 . 34499 LCG O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -2.350 . -3.199 . 5.735 . -0.131 -0.765 3.581 3 . 34499 LCG C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -1.458 . -3.515 . 6.788 . 0.068 0.475 2.901 4 . 34499 LCG C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 0.543 . -2.751 . 5.353 . 1.110 1.467 0.675 5 . 34499 LCG C6' C6' C6' C6* . C . . N 0 . . . 1 no no . . . . 1.036 . -4.135 . 7.189 . 2.200 -0.414 1.649 6 . 34499 LCG N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 0.621 . -4.660 . 3.005 . -0.218 -0.007 -1.666 7 . 34499 LCG C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -0.581 . -4.331 . 2.417 . -1.343 0.730 -1.438 8 . 34499 LCG C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 1.498 . -4.820 . 1.957 . -0.140 -0.231 -3.014 9 . 34499 LCG N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . -0.544 . -4.300 . 1.115 . -1.952 0.966 -2.563 10 . 34499 LCG C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 0.771 . -4.627 . 0.803 . -1.256 0.396 -3.577 11 . 34499 LCG C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 1.413 . -4.777 . -0.469 . -1.436 0.327 -4.979 12 . 34499 LCG C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 1.703 . -3.696 . 5.061 . 1.839 0.600 -0.416 13 . 34499 LCG O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 0.924 . -4.659 . -1.590 . -2.394 0.860 -5.512 14 . 34499 LCG C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -0.095 . -3.864 . 6.178 . 0.775 0.218 1.569 15 . 34499 LCG C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 0.963 . -4.885 . 4.435 . 0.732 -0.473 -0.654 16 . 34499 LCG C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 3.420 . -5.262 . 0.850 . 0.546 -0.935 -5.104 17 . 34499 LCG N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 2.763 . -5.106 . -0.353 . -0.517 -0.338 -5.712 18 . 34499 LCG O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -0.183 . -4.968 . 5.272 . 0.071 -0.629 0.617 19 . 34499 LCG OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . -4.472 . -2.368 . 4.709 . -1.133 -1.781 5.789 20 . 34499 LCG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 4.718 . -5.551 . 0.790 . 1.460 -1.610 -5.873 21 . 34499 LCG N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 2.823 . -5.135 . 2.047 . 0.725 -0.878 -3.803 22 . 34499 LCG O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 2.184 . -4.110 . 6.342 . 2.830 -0.094 0.393 23 . 34499 LCG O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 0.909 . -1.588 . 6.085 . 1.991 2.387 1.324 24 . 34499 LCG OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . -4.586 . -4.199 . 6.407 . 0.046 0.567 5.841 25 . 34499 LCG H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . -1.835 . -4.366 . 7.355 . -0.896 0.947 2.715 26 . 34499 LCG H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . -1.351 . -2.655 . 7.449 . 0.681 1.133 3.517 27 . 34499 LCG H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -0.050 . -2.509 . 4.469 . 0.215 1.958 0.291 28 . 34499 LCG H6'1 H6'1 H6'1 1H6* . H . . N 0 . . . 0 no no . . . . 0.928 . -5.075 . 7.741 . 2.761 0.021 2.475 29 . 34499 LCG H6'2 H6'2 H6'2 2H6* . H . . N 0 . . . 0 no no . . . . 1.099 . -3.316 . 7.906 . 2.127 -1.495 1.770 30 . 34499 LCG H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -1.497 . -4.127 . 2.955 . -1.679 1.067 -0.468 31 . 34499 LCG H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . 2.475 . -3.281 . 4.415 . 2.216 1.129 -1.292 32 . 34499 LCG H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 1.569 . -5.791 . 4.496 . 1.181 -1.417 -0.964 33 . 34499 LCG H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 3.279 . -5.235 . -1.211 . -0.620 -0.399 -6.674 34 . 34499 LCG HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . -4.433 . -2.945 . 3.955 . -1.580 -1.531 6.610 35 . 34499 LCG H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . 5.180 . -5.637 . -0.108 . 2.225 -2.036 -5.456 36 . 34499 LCG H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . 5.229 . -5.684 . 1.649 . 1.340 -1.664 -6.834 37 . 34499 LCG HO3' HO3' HO3' H3T . H . . N 0 . . . 0 no yes . . . . 1.306 . -0.895 . 5.571 . 2.325 2.983 0.640 38 . 34499 LCG HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . -4.547 . -4.776 . 5.653 . 0.878 0.102 6.004 39 . 34499 LCG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB P OP1 no N 1 . 34499 LCG 2 . SING P O5' no N 2 . 34499 LCG 3 . SING P OP2 no N 3 . 34499 LCG 4 . SING P OP3 no N 4 . 34499 LCG 5 . SING O5' C5' no N 5 . 34499 LCG 6 . SING C5' C4' no N 6 . 34499 LCG 7 . SING C5' H5' no N 7 . 34499 LCG 8 . SING C5' H5'' no N 8 . 34499 LCG 9 . SING C3' C2' no N 9 . 34499 LCG 10 . SING C3' C4' no N 10 . 34499 LCG 11 . SING C3' O3' no N 11 . 34499 LCG 12 . SING C3' H3' no N 12 . 34499 LCG 13 . SING C6' C4' no N 13 . 34499 LCG 14 . SING C6' O2' no N 14 . 34499 LCG 15 . SING C6' H6'1 no N 15 . 34499 LCG 16 . SING C6' H6'2 no N 16 . 34499 LCG 17 . SING N9 C8 yes N 17 . 34499 LCG 18 . SING N9 C4 yes N 18 . 34499 LCG 19 . SING N9 C1' no N 19 . 34499 LCG 20 . DOUB C8 N7 yes N 20 . 34499 LCG 21 . SING C8 H8 no N 21 . 34499 LCG 22 . DOUB C4 C5 yes N 22 . 34499 LCG 23 . SING C4 N3 no N 23 . 34499 LCG 24 . SING N7 C5 yes N 24 . 34499 LCG 25 . SING C5 C6 no N 25 . 34499 LCG 26 . DOUB C6 O6 no N 26 . 34499 LCG 27 . SING C6 N1 no N 27 . 34499 LCG 28 . SING C2' C1' no N 28 . 34499 LCG 29 . SING C2' O2' no N 29 . 34499 LCG 30 . SING C2' H2' no N 30 . 34499 LCG 31 . SING C4' O4' no N 31 . 34499 LCG 32 . SING C1' O4' no N 32 . 34499 LCG 33 . SING C1' H1' no N 33 . 34499 LCG 34 . SING C2 N1 no N 34 . 34499 LCG 35 . SING C2 N2 no N 35 . 34499 LCG 36 . DOUB C2 N3 no N 36 . 34499 LCG 37 . SING N1 H1 no N 37 . 34499 LCG 38 . SING OP2 HOP2 no N 38 . 34499 LCG 39 . SING N2 H21 no N 39 . 34499 LCG 40 . SING N2 H22 no N 40 . 34499 LCG 41 . SING O3' HO3' no N 41 . 34499 LCG 42 . SING OP3 HOP3 no N 42 . 34499 LCG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34499 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.4 mM F14L15, 90% H2O/10% D2O; 10 mM potassium phosphate buffer at pH 7, i.e. 6.13 mM KH2PO4 and 3.87 mM K2HPO4.' _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 F14L15 'natural abundance' . . 1 $entity_1 . . 0.4 . . mM . . . . 34499 1 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 34499 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34499 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.4 mM F14L15, 100% D2O; 10 mM potassium phosphate buffer at pH 7, i.e. 6.13 mM KH2PO4 and 3.87 mM K2HPO4.' _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 F14L15 'natural abundance' . . 1 $entity_1 . . 0.4 . . mM . . . . 34499 2 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 34499 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 34499 _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' 15 . mM 34499 1 pH 7 . pH 34499 1 pressure 1 . atm 34499 1 temperature 308 . K 34499 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 34499 _Sample_condition_list.ID 2 _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' 15 . mM 34499 2 pH 7 . pH 34499 2 pressure 1 . atm 34499 2 temperature 313 . K 34499 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34499 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34499 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34499 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34499 _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 . . 34499 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34499 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34499 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.49 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34499 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34499 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34499 _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' . . 34499 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34499 4 'structure calculation' . 34499 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34499 _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 34499 _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 . . . 34499 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 34499 _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 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34499 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34499 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34499 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34499 1 5 '2D DQF-COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34499 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 34499 _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 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34499 1 H 1 water protons . . . . ppm 4.67 na direct 1.0 . . . . . 34499 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 34499 _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 '1D 1H' . . . 34499 1 2 '2D 1H-1H NOESY' . . . 34499 1 3 '2D 1H-1H NOESY' . . . 34499 1 4 '2D 1H-13C HSQC' . . . 34499 1 5 '2D DQF-COSY' . . . 34499 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 DG H1 H 1 11.827 0.002 . 1 . . 1020 . A 1 DG H1 . 34499 1 2 . 1 . 1 1 1 DG H1' H 1 5.809 0.002 . 1 . . 1243 . A 1 DG H1' . 34499 1 3 . 1 . 1 1 1 DG H2' H 1 2.550 0.004 . 1 . . 1244 . A 1 DG H2' . 34499 1 4 . 1 . 1 1 1 DG H2'' H 1 2.662 0.002 . 1 . . 1245 . A 1 DG H2'' . 34499 1 5 . 1 . 1 1 1 DG H3' H 1 4.907 0.001 . 1 . . 1310 . A 1 DG H3' . 34499 1 6 . 1 . 1 1 1 DG H8 H 1 7.238 0.002 . 1 . . 996 . A 1 DG H8 . 34499 1 7 . 1 . 1 1 1 DG C8 C 13 140.972 . . 1 . . 1617 . A 1 DG C8 . 34499 1 8 . 1 . 1 2 2 DG H1 H 1 11.652 0.002 . 1 . . 1021 . A 2 DG H1 . 34499 1 9 . 1 . 1 2 2 DG H1' H 1 5.877 0.003 . 1 . . 1246 . A 2 DG H1' . 34499 1 10 . 1 . 1 2 2 DG H2' H 1 2.422 0.003 . 1 . . 1247 . A 2 DG H2' . 34499 1 11 . 1 . 1 2 2 DG H2'' H 1 2.593 0.002 . 1 . . 1248 . A 2 DG H2'' . 34499 1 12 . 1 . 1 2 2 DG H3' H 1 4.987 0.0 . 1 . . 1311 . A 2 DG H3' . 34499 1 13 . 1 . 1 2 2 DG H8 H 1 7.489 0.001 . 1 . . 1002 . A 2 DG H8 . 34499 1 14 . 1 . 1 2 2 DG C8 C 13 137.183 . . 1 . . 1622 . A 2 DG C8 . 34499 1 15 . 1 . 1 3 3 DG H1' H 1 5.861 0.004 . 1 . . 1249 . A 3 DG H1' . 34499 1 16 . 1 . 1 3 3 DG H2' H 1 2.578 0.008 . 2 . . 1251 . A 3 DG H2' . 34499 1 17 . 1 . 1 3 3 DG H2'' H 1 2.515 0.004 . 2 . . 1252 . A 3 DG H2'' . 34499 1 18 . 1 . 1 3 3 DG H3' H 1 4.835 0.003 . 1 . . 1312 . A 3 DG H3' . 34499 1 19 . 1 . 1 3 3 DG H8 H 1 7.942 0.002 . 1 . . 1003 . A 3 DG H8 . 34499 1 20 . 1 . 1 3 3 DG C8 C 13 139.470 . . 1 . . 1625 . A 3 DG C8 . 34499 1 21 . 1 . 1 4 4 DA H1' H 1 6.021 0.002 . 1 . . 1253 . A 4 DA H1' . 34499 1 22 . 1 . 1 4 4 DA H2 H 1 7.790 0.0 . 1 . . 1269 . A 4 DA H2 . 34499 1 23 . 1 . 1 4 4 DA H2' H 1 2.375 0.006 . 1 . . 1254 . A 4 DA H2' . 34499 1 24 . 1 . 1 4 4 DA H2'' H 1 2.375 0.006 . 1 . . 1255 . A 4 DA H2'' . 34499 1 25 . 1 . 1 4 4 DA H3' H 1 4.737 0.004 . 1 . . 1313 . A 4 DA H3' . 34499 1 26 . 1 . 1 4 4 DA H8 H 1 7.976 0.001 . 1 . . 1004 . A 4 DA H8 . 34499 1 27 . 1 . 1 4 4 DA C8 C 13 141.758 . . 1 . . 1632 . A 4 DA C8 . 34499 1 28 . 1 . 1 5 5 DT H1' H 1 5.852 0.004 . 1 . . 1257 . A 5 DT H1' . 34499 1 29 . 1 . 1 5 5 DT H2' H 1 1.892 0.002 . 1 . . 1256 . A 5 DT H2' . 34499 1 30 . 1 . 1 5 5 DT H2'' H 1 2.301 0.002 . 1 . . 1258 . A 5 DT H2'' . 34499 1 31 . 1 . 1 5 5 DT H3' H 1 4.632 0.004 . 1 . . 1314 . A 5 DT H3' . 34499 1 32 . 1 . 1 5 5 DT H6 H 1 7.240 0.002 . 1 . . 997 . A 5 DT H6 . 34499 1 33 . 1 . 1 5 5 DT H71 H 1 1.527 0.003 . 1 . . 1025 . A 5 DT H71 . 34499 1 34 . 1 . 1 5 5 DT H72 H 1 1.527 0.003 . 1 . . 1025 . A 5 DT H72 . 34499 1 35 . 1 . 1 5 5 DT H73 H 1 1.527 0.003 . 1 . . 1025 . A 5 DT H73 . 34499 1 36 . 1 . 1 5 5 DT C6 C 13 139.167 . . 1 . . 1619 . A 5 DT C6 . 34499 1 37 . 1 . 1 6 6 DG H1 H 1 11.530 0.001 . 1 . . 1018 . A 6 DG H1 . 34499 1 38 . 1 . 1 6 6 DG H1' H 1 5.959 0.002 . 1 . . 1259 . A 6 DG H1' . 34499 1 39 . 1 . 1 6 6 DG H2' H 1 3.442 0.002 . 1 . . 1261 . A 6 DG H2' . 34499 1 40 . 1 . 1 6 6 DG H2'' H 1 2.873 0.002 . 1 . . 1260 . A 6 DG H2'' . 34499 1 41 . 1 . 1 6 6 DG H3' H 1 4.860 0.004 . 1 . . 1315 . A 6 DG H3' . 34499 1 42 . 1 . 1 6 6 DG H8 H 1 7.269 0.002 . 1 . . 998 . A 6 DG H8 . 34499 1 43 . 1 . 1 6 6 DG C8 C 13 142.013 . . 1 . . 1616 . A 6 DG C8 . 34499 1 44 . 1 . 1 7 7 DG H1 H 1 11.750 0.003 . 1 . . 1019 . A 7 DG H1 . 34499 1 45 . 1 . 1 7 7 DG H1' H 1 5.980 0.002 . 1 . . 1262 . A 7 DG H1' . 34499 1 46 . 1 . 1 7 7 DG H2' H 1 2.623 0.002 . 1 . . 1264 . A 7 DG H2' . 34499 1 47 . 1 . 1 7 7 DG H2'' H 1 2.875 0.001 . 1 . . 1263 . A 7 DG H2'' . 34499 1 48 . 1 . 1 7 7 DG H3' H 1 5.035 0.009 . 1 . . 1316 . A 7 DG H3' . 34499 1 49 . 1 . 1 7 7 DG H8 H 1 8.018 0.001 . 1 . . 1005 . A 7 DG H8 . 34499 1 50 . 1 . 1 7 7 DG C8 C 13 138.376 . . 1 . . 1626 . A 7 DG C8 . 34499 1 51 . 1 . 1 8 8 DG H1 H 1 11.300 0.002 . 1 . . 1024 . A 8 DG H1 . 34499 1 52 . 1 . 1 8 8 DG H1' H 1 5.963 0.004 . 1 . . 1266 . A 8 DG H1' . 34499 1 53 . 1 . 1 8 8 DG H2' H 1 2.007 0.002 . 1 . . 1268 . A 8 DG H2' . 34499 1 54 . 1 . 1 8 8 DG H2'' H 1 2.465 . . 1 . . 1267 . A 8 DG H2'' . 34499 1 55 . 1 . 1 8 8 DG H3' H 1 4.902 0.003 . 1 . . 1317 . A 8 DG H3' . 34499 1 56 . 1 . 1 8 8 DG H8 H 1 7.407 0.001 . 1 . . 1001 . A 8 DG H8 . 34499 1 57 . 1 . 1 8 8 DG C8 C 13 137.627 . . 1 . . 1620 . A 8 DG C8 . 34499 1 58 . 1 . 1 10 10 DC H5 H 1 5.983 . . 1 . . 1319 . A 10 DC H5 . 34499 1 59 . 1 . 1 10 10 DC H6 H 1 7.648 0.003 . 1 . . 1318 . A 10 DC H6 . 34499 1 60 . 1 . 1 10 10 DC C6 C 13 143.768 . . 1 . . 1613 . A 10 DC C6 . 34499 1 61 . 1 . 1 12 12 DC H1' H 1 5.768 0.0 . 1 . . 1303 . A 12 DC H1' . 34499 1 62 . 1 . 1 12 12 DC H2' H 1 1.947 0.01 . 1 . . 1309 . A 12 DC H2' . 34499 1 63 . 1 . 1 12 12 DC H2'' H 1 2.155 0.003 . 1 . . 1304 . A 12 DC H2'' . 34499 1 64 . 1 . 1 12 12 DC H5 H 1 5.630 . . 1 . . 1305 . A 12 DC H5 . 34499 1 65 . 1 . 1 12 12 DC H6 H 1 7.417 0.001 . 1 . . 1000 . A 12 DC H6 . 34499 1 66 . 1 . 1 12 12 DC C6 C 13 143.649 . . 1 . . 1614 . A 12 DC C6 . 34499 1 67 . 1 . 1 13 13 DA H1' H 1 5.837 0.001 . 1 . . 1306 . A 13 DA H1' . 34499 1 68 . 1 . 1 13 13 DA H2 H 1 7.583 0.002 . 1 . . 1327 . A 13 DA H2 . 34499 1 69 . 1 . 1 13 13 DA H2' H 1 2.047 0.008 . 2 . . 1307 . A 13 DA H2' . 34499 1 70 . 1 . 1 13 13 DA H2'' H 1 2.416 0.005 . 2 . . 1308 . A 13 DA H2'' . 34499 1 71 . 1 . 1 13 13 DA H3' H 1 4.799 . . 1 . . 1320 . A 13 DA H3' . 34499 1 72 . 1 . 1 13 13 DA H8 H 1 7.889 0.001 . 1 . . 1011 . A 13 DA H8 . 34499 1 73 . 1 . 1 13 13 DA C2 C 13 154.070 . . 1 . . 1328 . A 13 DA C2 . 34499 1 74 . 1 . 1 13 13 DA C8 C 13 141.445 . . 1 . . 1631 . A 13 DA C8 . 34499 1 75 . 1 . 1 14 14 GF2 H1' H 1 6.028 0.001 . 1 . . 1285 . A 14 GF2 H1' . 34499 1 76 . 1 . 1 14 14 GF2 H2' H 1 5.414 0.001 . 1 . . 1286 . A 14 GF2 H2' . 34499 1 77 . 1 . 1 14 14 GF2 H3' H 1 6.082 . . 1 . . 1287 . A 14 GF2 H3' . 34499 1 78 . 1 . 1 14 14 GF2 H8 H 1 7.188 0.003 . 1 . . 1010 . A 14 GF2 H8 . 34499 1 79 . 1 . 1 14 14 GF2 C8 C 13 140.447 . . 1 . . 1618 . A 14 GF2 C8 . 34499 1 80 . 1 . 1 14 14 GF2 HN1 H 1 10.913 0.002 . 1 . . 1013 . A 14 GF2 HN1 . 34499 1 81 . 1 . 1 15 15 LCG H1 H 1 11.299 0.001 . 1 . . 1022 . A 15 LCG H1 . 34499 1 82 . 1 . 1 15 15 LCG H1' H 1 5.951 0.0 . 1 . . 1289 . A 15 LCG H1' . 34499 1 83 . 1 . 1 15 15 LCG H2' H 1 5.207 0.001 . 1 . . 1288 . A 15 LCG H2' . 34499 1 84 . 1 . 1 15 15 LCG H3' H 1 4.873 0.003 . 1 . . 1290 . A 15 LCG H3' . 34499 1 85 . 1 . 1 15 15 LCG H8 H 1 7.333 0.002 . 1 . . 1009 . A 15 LCG H8 . 34499 1 86 . 1 . 1 15 15 LCG C8 C 13 136.129 . . 1 . . 1621 . A 15 LCG C8 . 34499 1 87 . 1 . 1 16 16 DG H1 H 1 11.724 0.002 . 1 . . 1016 . A 16 DG H1 . 34499 1 88 . 1 . 1 16 16 DG H1' H 1 6.065 0.004 . 1 . . 1282 . A 16 DG H1' . 34499 1 89 . 1 . 1 16 16 DG H2' H 1 3.212 0.001 . 1 . . 1283 . A 16 DG H2' . 34499 1 90 . 1 . 1 16 16 DG H2'' H 1 2.406 0.001 . 1 . . 1284 . A 16 DG H2'' . 34499 1 91 . 1 . 1 16 16 DG H3' H 1 4.769 0.003 . 1 . . 1291 . A 16 DG H3' . 34499 1 92 . 1 . 1 16 16 DG H8 H 1 7.651 0.002 . 1 . . 1008 . A 16 DG H8 . 34499 1 93 . 1 . 1 16 16 DG C8 C 13 138.302 . . 1 . . 1623 . A 16 DG C8 . 34499 1 94 . 1 . 1 17 17 DG H1 H 1 11.065 0.002 . 1 . . 1014 . A 17 DG H1 . 34499 1 95 . 1 . 1 17 17 DG H1' H 1 6.282 0.0 . 1 . . 1279 . A 17 DG H1' . 34499 1 96 . 1 . 1 17 17 DG H2' H 1 2.507 0.006 . 1 . . 1281 . A 17 DG H2' . 34499 1 97 . 1 . 1 17 17 DG H2'' H 1 2.561 0.001 . 1 . . 1280 . A 17 DG H2'' . 34499 1 98 . 1 . 1 17 17 DG H3' H 1 4.996 . . 1 . . 1324 . A 17 DG H3' . 34499 1 99 . 1 . 1 17 17 DG H8 H 1 7.795 0.004 . 1 . . 1628 . A 17 DG H8 . 34499 1 100 . 1 . 1 17 17 DG C8 C 13 138.109 . . 1 . . 1629 . A 17 DG C8 . 34499 1 101 . 1 . 1 18 18 DA H1' H 1 6.546 0.001 . 1 . . 1293 . A 18 DA H1' . 34499 1 102 . 1 . 1 18 18 DA H2 H 1 8.317 0.001 . 1 . . 1297 . A 18 DA H2 . 34499 1 103 . 1 . 1 18 18 DA H2' H 1 3.176 0.001 . 1 . . 1294 . A 18 DA H2' . 34499 1 104 . 1 . 1 18 18 DA H2'' H 1 2.881 0.002 . 1 . . 1295 . A 18 DA H2'' . 34499 1 105 . 1 . 1 18 18 DA H3' H 1 4.892 . . 1 . . 1325 . A 18 DA H3' . 34499 1 106 . 1 . 1 18 18 DA H8 H 1 8.554 0.002 . 1 . . 1292 . A 18 DA H8 . 34499 1 107 . 1 . 1 18 18 DA C8 C 13 143.313 . . 1 . . 1630 . A 18 DA C8 . 34499 1 108 . 1 . 1 19 19 DC H1' H 1 6.358 0.004 . 1 . . 1300 . A 19 DC H1' . 34499 1 109 . 1 . 1 19 19 DC H2' H 1 2.445 0.004 . 1 . . 1301 . A 19 DC H2' . 34499 1 110 . 1 . 1 19 19 DC H2'' H 1 2.642 0.001 . 1 . . 1302 . A 19 DC H2'' . 34499 1 111 . 1 . 1 19 19 DC H5 H 1 6.091 . . 1 . . 1299 . A 19 DC H5 . 34499 1 112 . 1 . 1 19 19 DC H6 H 1 7.949 0.001 . 1 . . 1298 . A 19 DC H6 . 34499 1 113 . 1 . 1 19 19 DC C6 C 13 145.052 . . 1 . . 1612 . A 19 DC C6 . 34499 1 114 . 1 . 1 20 20 DG H1 H 1 11.941 0.004 . 1 . . 1012 . A 20 DG H1 . 34499 1 115 . 1 . 1 20 20 DG H1' H 1 5.985 0.002 . 1 . . 1270 . A 20 DG H1' . 34499 1 116 . 1 . 1 20 20 DG H2' H 1 2.982 0.004 . 1 . . 1271 . A 20 DG H2' . 34499 1 117 . 1 . 1 20 20 DG H2'' H 1 2.982 0.004 . 1 . . 1272 . A 20 DG H2'' . 34499 1 118 . 1 . 1 20 20 DG H3' H 1 4.815 0.002 . 1 . . 1321 . A 20 DG H3' . 34499 1 119 . 1 . 1 20 20 DG H8 H 1 7.339 0.001 . 1 . . 999 . A 20 DG H8 . 34499 1 120 . 1 . 1 20 20 DG C8 C 13 141.750 . . 1 . . 1615 . A 20 DG C8 . 34499 1 121 . 1 . 1 21 21 DG H1 H 1 11.555 0.003 . 1 . . 1017 . A 21 DG H1 . 34499 1 122 . 1 . 1 21 21 DG H1' H 1 6.078 0.002 . 1 . . 1273 . A 21 DG H1' . 34499 1 123 . 1 . 1 21 21 DG H2' H 1 2.824 0.005 . 1 . . 1275 . A 21 DG H2' . 34499 1 124 . 1 . 1 21 21 DG H2'' H 1 2.870 0.003 . 1 . . 1274 . A 21 DG H2'' . 34499 1 125 . 1 . 1 21 21 DG H3' H 1 5.094 0.002 . 1 . . 1322 . A 21 DG H3' . 34499 1 126 . 1 . 1 21 21 DG H8 H 1 8.095 0.002 . 1 . . 1006 . A 21 DG H8 . 34499 1 127 . 1 . 1 21 21 DG C8 C 13 138.652 . . 1 . . 1627 . A 21 DG C8 . 34499 1 128 . 1 . 1 22 22 DG H1 H 1 11.387 0.001 . 1 . . 1015 . A 22 DG H1 . 34499 1 129 . 1 . 1 22 22 DG H1' H 1 6.439 0.001 . 1 . . 1276 . A 22 DG H1' . 34499 1 130 . 1 . 1 22 22 DG H2' H 1 2.637 0.002 . 1 . . 1278 . A 22 DG H2' . 34499 1 131 . 1 . 1 22 22 DG H2'' H 1 2.537 . . 1 . . 1277 . A 22 DG H2'' . 34499 1 132 . 1 . 1 22 22 DG H3' H 1 4.740 0.001 . 1 . . 1323 . A 22 DG H3' . 34499 1 133 . 1 . 1 22 22 DG H8 H 1 7.789 0.002 . 1 . . 1007 . A 22 DG H8 . 34499 1 134 . 1 . 1 22 22 DG C8 C 13 138.088 . . 1 . . 1624 . A 22 DG C8 . 34499 1 stop_ save_