data_34444 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34444 _Entry.Title ; 2'-F-arabinoguanosine and 2'-F-riboguanosine modified hybrid type G-quadruplex with V-loop ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-05 _Entry.Accession_date 2019-11-05 _Entry.Last_release_date 2020-03-19 _Entry.Original_release_date 2020-03-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34444 stop_ 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 L. Haase L. . . . 34444 2 K. Weisz K. . . . 34444 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34444 G-quadruplex . 34444 V-loop . 34444 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34444 spectral_peak_list 1 34444 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 20 34444 '19F chemical shifts' 2 34444 '1H chemical shifts' 115 34444 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 . . 2020-11-04 2019-11-05 update BMRB 'update entry citation' 34444 1 . . 2020-03-20 2019-11-05 original author 'original release' 34444 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6TC8 . 34444 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34444 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32202271 _Citation.DOI 10.1039/d0cc01285h _Citation.Full_citation . _Citation.Title ; Switching the type of V-loop in sugar-modified G-quadruplexes through altered fluorine interactions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Commun. (Camb.)' _Citation.Journal_name_full . _Citation.Journal_volume 56 _Citation.Journal_issue 33 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1364-548X _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 4539 _Citation.Page_last 4542 _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 L. Haase L. . . . 34444 1 2 K. Weisz K. . . . 34444 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34444 _Assembly.ID 1 _Assembly.Name F1415 _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 . . . . . . 34444 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34444 _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 7008.473 _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 . 34444 1 2 . DG . 34444 1 3 . DG . 34444 1 4 . DA . 34444 1 5 . DT . 34444 1 6 . DG . 34444 1 7 . DG . 34444 1 8 . DG . 34444 1 9 . DA . 34444 1 10 . DC . 34444 1 11 . DA . 34444 1 12 . DC . 34444 1 13 . DA . 34444 1 14 . GFL . 34444 1 15 . GF2 . 34444 1 16 . DG . 34444 1 17 . DG . 34444 1 18 . DA . 34444 1 19 . DC . 34444 1 20 . DG . 34444 1 21 . DG . 34444 1 22 . DG . 34444 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 34444 1 . DG 2 2 34444 1 . DG 3 3 34444 1 . DA 4 4 34444 1 . DT 5 5 34444 1 . DG 6 6 34444 1 . DG 7 7 34444 1 . DG 8 8 34444 1 . DA 9 9 34444 1 . DC 10 10 34444 1 . DA 11 11 34444 1 . DC 12 12 34444 1 . DA 13 13 34444 1 . GFL 14 14 34444 1 . GF2 15 15 34444 1 . DG 16 16 34444 1 . DG 17 17 34444 1 . DA 18 18 34444 1 . DC 19 19 34444 1 . DG 20 20 34444 1 . DG 21 21 34444 1 . DG 22 22 34444 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 34444 _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' . . . . . . . . . . . . . . . . . . . . 34444 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 34444 _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' . . . . . . . . . . . . . . . . 34444 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 34444 _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 34444 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 34444 GF2 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F SMILES CACTVS 3.370 34444 GF2 O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(F)C3O SMILES ACDLabs 12.01 34444 GF2 ZTDPJNQLNRZPCT-DXTOWSMRSA-N InChIKey InChI 1.03 34444 GF2 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.0 34444 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 34444 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 34444 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 34444 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 . 34444 GF2 P P P P . P . . N 0 . . . 1 no no . . . . 1.839 . 9.212 . 31.145 . 5.130 0.916 0.312 2 . 34444 GF2 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 4.432 . 0.666 . 32.495 . -5.558 0.676 0.446 3 . 34444 GF2 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 5.640 . 1.262 . 32.636 . -4.923 -0.404 0.982 4 . 34444 GF2 N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 6.684 . 0.481 . 32.716 . -5.652 -1.317 1.702 5 . 34444 GF2 N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 5.844 . 2.577 . 32.662 . -3.632 -0.597 0.828 6 . 34444 GF2 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 4.686 . 3.295 . 32.544 . -2.881 0.266 0.134 7 . 34444 GF2 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 3.409 . 2.793 . 32.413 . -3.476 1.395 -0.441 8 . 34444 GF2 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 3.243 . 1.360 . 32.390 . -4.867 1.588 -0.272 9 . 34444 GF2 O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 2.212 . 0.695 . 32.284 . -5.427 2.557 -0.756 10 . 34444 GF2 N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 2.485 . 3.843 . 32.312 . -2.497 2.086 -1.076 11 . 34444 GF2 C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 3.229 . 4.917 . 32.370 . -1.365 1.463 -0.928 12 . 34444 GF2 N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 4.572 . 4.667 . 32.522 . -1.553 0.332 -0.187 13 . 34444 GF2 C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 5.701 . 5.624 . 32.642 . -0.520 -0.635 0.194 14 . 34444 GF2 OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 2.201 . 10.350 . 30.259 . 6.264 -0.217 0.162 15 . 34444 GF2 C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 6.477 . 5.706 . 31.328 . -0.429 -1.766 -0.854 16 . 34444 GF2 OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . 0.707 . 8.338 . 30.744 . 5.092 1.742 -0.915 17 . 34444 GF2 C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . 5.744 . 6.833 . 30.589 . 1.081 -2.080 -0.937 18 . 34444 GF2 O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 6.512 . 7.413 . 29.545 . 1.334 -3.433 -0.551 19 . 34444 GF2 C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 5.516 . 7.774 . 31.781 . 1.724 -1.102 0.071 20 . 34444 GF2 O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 5.222 . 6.940 . 32.903 . 0.783 -0.012 0.179 21 . 34444 GF2 C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 4.428 . 8.835 . 31.553 . 3.066 -0.595 -0.461 22 . 34444 GF2 O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 3.141 . 8.272 . 31.330 . 3.698 0.215 0.532 23 . 34444 GF2 OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . 1.184 . 10.044 . 32.501 . 5.470 1.851 1.578 24 . 34444 GF2 HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 4.399 . -0.333 . 32.465 . -6.513 0.789 0.578 25 . 34444 GF2 HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 7.599 . 0.876 . 32.794 . -6.605 -1.188 1.824 26 . 34444 GF2 HN2A HN2A HN2A HN2A . H . . N 0 . . . 0 no no . . . . 6.568 . -0.512 . 32.699 . -5.213 -2.091 2.089 27 . 34444 GF2 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 2.823 . 5.915 . 32.304 . -0.419 1.791 -1.332 28 . 34444 GF2 H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 6.339 . 5.263 . 33.462 . -0.733 -1.046 1.181 29 . 34444 GF2 HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . 1.620 . 10.364 . 29.507 . 6.345 -0.797 0.932 30 . 34444 GF2 H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 6.514 . 4.784 . 30.729 . -0.804 -1.424 -1.818 31 . 34444 GF2 H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 4.836 . 6.534 . 30.044 . 1.456 -1.893 -1.943 32 . 34444 GF2 HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no no . . . . 6.009 . 8.101 . 29.126 . 0.903 -4.090 -1.115 33 . 34444 GF2 H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 6.423 . 8.374 . 31.946 . 1.857 -1.586 1.038 34 . 34444 GF2 H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 4.376 . 9.474 . 32.447 . 3.707 -1.444 -0.698 35 . 34444 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 . 34444 GF2 HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . 0.293 . 9.750 . 32.653 . 6.321 2.306 1.513 37 . 34444 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 . 34444 GF2 2 . SING N1 C2 no N 2 . 34444 GF2 3 . DOUB C2 N3 no N 3 . 34444 GF2 4 . SING C2 N2 no N 4 . 34444 GF2 5 . SING C4 N3 no N 5 . 34444 GF2 6 . DOUB C5 C4 yes N 6 . 34444 GF2 7 . SING C6 N1 no N 7 . 34444 GF2 8 . SING C6 C5 no N 8 . 34444 GF2 9 . DOUB O6 C6 no N 9 . 34444 GF2 10 . SING N7 C5 yes N 10 . 34444 GF2 11 . DOUB N7 C8 yes N 11 . 34444 GF2 12 . SING C8 N9 yes N 12 . 34444 GF2 13 . SING N9 C4 yes N 13 . 34444 GF2 14 . SING N9 C1' no N 14 . 34444 GF2 15 . SING C1' O4' no N 15 . 34444 GF2 16 . SING OP2 P no N 16 . 34444 GF2 17 . SING C2' F no N 17 . 34444 GF2 18 . SING C2' C1' no N 18 . 34444 GF2 19 . DOUB OP1 P no N 19 . 34444 GF2 20 . SING C3' C2' no N 20 . 34444 GF2 21 . SING C3' C4' no N 21 . 34444 GF2 22 . SING O3' C3' no N 22 . 34444 GF2 23 . SING C4' O4' no N 23 . 34444 GF2 24 . SING C5' C4' no N 24 . 34444 GF2 25 . SING O5' C5' no N 25 . 34444 GF2 26 . SING P OP3 no N 26 . 34444 GF2 27 . SING N1 HN1 no N 27 . 34444 GF2 28 . SING N2 HN2 no N 28 . 34444 GF2 29 . SING N2 HN2A no N 29 . 34444 GF2 30 . SING C8 H8 no N 30 . 34444 GF2 31 . SING C1' H1' no N 31 . 34444 GF2 32 . SING OP2 HOP2 no N 32 . 34444 GF2 33 . SING C2' H2' no N 33 . 34444 GF2 34 . SING C3' H3' no N 34 . 34444 GF2 35 . SING O3' HO3' no N 35 . 34444 GF2 36 . SING C4' H4' no N 36 . 34444 GF2 37 . SING C5' H5' no N 37 . 34444 GF2 38 . SING C5' H5'A no N 38 . 34444 GF2 39 . SING OP3 HOP3 no N 39 . 34444 GF2 stop_ save_ save_chem_comp_GFL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GFL _Chem_comp.Entry_ID 34444 _Chem_comp.ID GFL _Chem_comp.Provenance PDB _Chem_comp.Name 2-AMINO-9-(2-DEOXY-2-FLUORO-5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code GFL _Chem_comp.PDB_code GFL _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 GFL _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 2'-FLUORO-2-DEOXY-GUANOSINE-5'-MONOPHOSPHATE _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 34444 GFL NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F SMILES_CANONICAL CACTVS 3.341 34444 GFL NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F SMILES CACTVS 3.341 34444 GFL O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3F)COP(=O)(O)O SMILES ACDLabs 10.04 34444 GFL ZTDPJNQLNRZPCT-AYQXTPAHSA-N InChIKey InChI 1.03 34444 GFL c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 34444 GFL 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' 1.5.0 34444 GFL 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-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-1,9-dihydro-6H-purin-6-one 'SYSTEMATIC NAME' ACDLabs 10.04 34444 GFL '[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34444 GFL 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 O3P O3P O3P O3P . O . . N 0 . . . 1 no yes . . . . -9.951 . 2.872 . 9.172 . 5.663 -1.915 -1.302 1 . 34444 GFL P P P P . P . . N 0 . . . 1 no no . . . . -9.616 . 2.281 . 7.702 . 5.050 -0.836 -0.276 2 . 34444 GFL O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . -10.702 . 1.354 . 7.312 . 4.844 -1.472 1.044 3 . 34444 GFL O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . -8.212 . 1.812 . 7.696 . 6.070 0.400 -0.123 4 . 34444 GFL O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -9.713 . 3.591 . 6.757 . 3.640 -0.301 -0.840 5 . 34444 GFL C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -9.677 . 4.918 . 7.322 . 3.093 0.558 0.163 6 . 34444 GFL C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -8.273 . 5.501 . 7.402 . 1.745 1.104 -0.312 7 . 34444 GFL O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -7.384 . 4.654 . 8.172 . 0.778 0.036 -0.413 8 . 34444 GFL C3' C3' C3' C3* . C . . R 0 . . . 1 no no . . . . -7.636 . 5.658 . 6.007 . 1.155 2.073 0.736 9 . 34444 GFL O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -7.586 . 7.060 . 5.627 . 1.426 3.428 0.373 10 . 34444 GFL C2' C2' C2' C2* . C . . S 0 . . . 1 no no . . . . -6.251 . 5.078 . 6.177 . -0.366 1.793 0.693 11 . 34444 GFL C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -6.084 . 4.933 . 7.669 . -0.512 0.685 -0.374 12 . 34444 GFL N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . -5.068 . 3.918 . 7.996 . -1.551 -0.269 0.020 13 . 34444 GFL C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -5.179 . 2.605 . 8.308 . -1.360 -1.433 0.706 14 . 34444 GFL N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . -4.081 . 1.957 . 8.554 . -2.502 -2.032 0.884 15 . 34444 GFL C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -3.114 . 2.963 . 8.385 . -3.489 -1.291 0.326 16 . 34444 GFL C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -1.690 . 2.920 . 8.508 . -4.891 -1.442 0.214 17 . 34444 GFL O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -0.967 . 1.971 . 8.808 . -5.454 -2.415 0.686 18 . 34444 GFL N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -1.123 . 4.159 . 8.247 . -5.592 -0.478 -0.423 19 . 34444 GFL C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -1.824 . 5.296 . 7.912 . -4.952 0.603 -0.951 20 . 34444 GFL N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -1.117 . 6.390 . 7.692 . -5.688 1.563 -1.598 21 . 34444 GFL N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -3.139 . 5.345 . 7.797 . -3.650 0.755 -0.854 22 . 34444 GFL C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -3.721 . 4.157 . 8.044 . -2.892 -0.155 -0.232 23 . 34444 GFL F F F F . F . . N 0 . . . 1 no no . . . . -6.172 . 3.860 . 5.559 . -0.816 1.339 1.937 24 . 34444 GFL HO3P HO3P HO3P HO3P . H . . N 0 . . . 0 no no . . . . -10.017 . 2.157 . 9.794 . 6.505 -2.209 -0.928 25 . 34444 GFL HO2P HO2P HO2P HO2P . H . . N 0 . . . 0 no no . . . . -7.915 . 1.712 . 6.799 . 6.177 0.785 -1.004 26 . 34444 GFL H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . -10.288 . 5.578 . 6.688 . 3.777 1.387 0.344 27 . 34444 GFL H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . -10.061 . 4.847 . 8.350 . 2.952 -0.005 1.086 28 . 34444 GFL H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -8.391 . 6.482 . 7.885 . 1.857 1.606 -1.273 29 . 34444 GFL H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -8.203 . 5.153 . 5.211 . 1.556 1.856 1.726 30 . 34444 GFL HO3' HO3' HO3' HO3* . H . . N 0 . . . 0 no no . . . . -7.575 . 7.600 . 6.408 . 1.035 3.985 1.061 31 . 34444 GFL H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . -5.468 . 5.709 . 5.732 . -0.911 2.689 0.395 32 . 34444 GFL H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -5.696 . 5.845 . 8.147 . -0.746 1.122 -1.344 33 . 34444 GFL H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -6.141 . 2.117 . 8.350 . -0.405 -1.802 1.049 34 . 34444 GFL HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . -0.127 . 4.232 . 8.307 . -6.554 -0.560 -0.512 35 . 34444 GFL HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . -1.714 . 7.156 . 7.453 . -5.247 2.340 -1.976 36 . 34444 GFL HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . -0.121 . 6.445 . 7.756 . -6.650 1.463 -1.681 37 . 34444 GFL 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 O3P P no N 1 . 34444 GFL 2 . SING O3P HO3P no N 2 . 34444 GFL 3 . DOUB P O1P no N 3 . 34444 GFL 4 . SING P O2P no N 4 . 34444 GFL 5 . SING P O5' no N 5 . 34444 GFL 6 . SING O2P HO2P no N 6 . 34444 GFL 7 . SING O5' C5' no N 7 . 34444 GFL 8 . SING C5' C4' no N 8 . 34444 GFL 9 . SING C5' H5'1 no N 9 . 34444 GFL 10 . SING C5' H5'2 no N 10 . 34444 GFL 11 . SING C4' O4' no N 11 . 34444 GFL 12 . SING C4' C3' no N 12 . 34444 GFL 13 . SING C4' H4' no N 13 . 34444 GFL 14 . SING O4' C1' no N 14 . 34444 GFL 15 . SING C3' O3' no N 15 . 34444 GFL 16 . SING C3' C2' no N 16 . 34444 GFL 17 . SING C3' H3' no N 17 . 34444 GFL 18 . SING O3' HO3' no N 18 . 34444 GFL 19 . SING C2' C1' no N 19 . 34444 GFL 20 . SING C2' F no N 20 . 34444 GFL 21 . SING C2' H2' no N 21 . 34444 GFL 22 . SING C1' N9 no N 22 . 34444 GFL 23 . SING C1' H1' no N 23 . 34444 GFL 24 . SING N9 C8 yes N 24 . 34444 GFL 25 . SING N9 C4 yes N 25 . 34444 GFL 26 . DOUB C8 N7 yes N 26 . 34444 GFL 27 . SING C8 H8 no N 27 . 34444 GFL 28 . SING N7 C5 yes N 28 . 34444 GFL 29 . SING C5 C6 no N 29 . 34444 GFL 30 . DOUB C5 C4 yes N 30 . 34444 GFL 31 . DOUB C6 O6 no N 31 . 34444 GFL 32 . SING C6 N1 no N 32 . 34444 GFL 33 . SING N1 C2 no N 33 . 34444 GFL 34 . SING N1 HN1 no N 34 . 34444 GFL 35 . SING C2 N2 no N 35 . 34444 GFL 36 . DOUB C2 N3 no N 36 . 34444 GFL 37 . SING N2 HN21 no N 37 . 34444 GFL 38 . SING N2 HN22 no N 38 . 34444 GFL 39 . SING N3 C4 no N 39 . 34444 GFL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34444 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.4 mM A14F15, 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 A14F15 'natural abundance' . . 1 $entity_1 . . 0.4 . . mM . . . . 34444 1 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 34444 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34444 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.4 mM A14F15, 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 A14F15 'natural abundance' . . 1 $entity_1 . . 0.4 . . mM . . . . 34444 2 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 34444 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 34444 _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' 20 . mM 34444 1 pH 7 . pH 34444 1 pressure 1 . atm 34444 1 temperature 298 . K 34444 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34444 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34444 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 34444 1 . processing 34444 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34444 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34444 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34444 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34444 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34444 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34444 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34444 _Software.ID 4 _Software.Type . _Software.Name Amber _Software.Version . _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' . . 34444 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34444 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 34444 _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 34444 _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 . . . 34444 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 34444 _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 . . . . . . . . . . . . . . . . 34444 1 2 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34444 1 3 '2D TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34444 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34444 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34444 1 6 '2D 19F-1H HOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34444 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 34444 _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 carbons' . . . . ppm 0 na indirect 0.25144953 . . . . . 34444 1 F 19 TFA F . . . . ppm 0 na indirect 0.940867 . . . . . 34444 1 H 1 water H . . . . ppm 4.78 internal direct 1 . . . . . 34444 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 34444 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34444 1 2 '2D DQF-COSY' . . . 34444 1 3 '2D TOCSY' . . . 34444 1 4 '2D 1H-13C HSQC aromatic' . . . 34444 1 5 '2D 1H-1H NOESY' . . . 34444 1 6 '2D 19F-1H HOESY' . . . 34444 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 11.917 0.001 . 1 . . 1107 . A 1 DG H1 . 34444 1 2 . 1 . 1 1 1 DG H1' H 1 5.746 0.004 . 1 . . 1028 . A 1 DG H1' . 34444 1 3 . 1 . 1 1 1 DG H2' H 1 2.353 0.003 . 1 . . 1030 . A 1 DG H2' . 34444 1 4 . 1 . 1 1 1 DG H2'' H 1 2.662 0.003 . 1 . . 1029 . A 1 DG H2'' . 34444 1 5 . 1 . 1 1 1 DG H3' H 1 4.896 0.002 . 1 . . 1090 . A 1 DG H3' . 34444 1 6 . 1 . 1 1 1 DG H8 H 1 7.242 0.003 . 1 . . 1027 . A 1 DG H8 . 34444 1 7 . 1 . 1 1 1 DG C8 C 13 140.579 . . 1 . . 1112 . A 1 DG C8 . 34444 1 8 . 1 . 1 2 2 DG H1 H 1 11.741 0.002 . 1 . . 1104 . A 2 DG H1 . 34444 1 9 . 1 . 1 2 2 DG H1' H 1 5.834 0.003 . 1 . . 1032 . A 2 DG H1' . 34444 1 10 . 1 . 1 2 2 DG H2' H 1 2.395 0.003 . 1 . . 1034 . A 2 DG H2' . 34444 1 11 . 1 . 1 2 2 DG H2'' H 1 2.564 0.0 . 1 . . 1033 . A 2 DG H2'' . 34444 1 12 . 1 . 1 2 2 DG H3' H 1 4.969 0.004 . 1 . . 1091 . A 2 DG H3' . 34444 1 13 . 1 . 1 2 2 DG H8 H 1 7.517 0.001 . 1 . . 1031 . A 2 DG H8 . 34444 1 14 . 1 . 1 2 2 DG C8 C 13 137.408 . . 1 . . 1117 . A 2 DG C8 . 34444 1 15 . 1 . 1 3 3 DG H1' H 1 5.814 0.005 . 1 . . 1036 . A 3 DG H1' . 34444 1 16 . 1 . 1 3 3 DG H2' H 1 2.546 0.01 . 1 . . 1038 . A 3 DG H2' . 34444 1 17 . 1 . 1 3 3 DG H2'' H 1 2.492 0.005 . 1 . . 1037 . A 3 DG H2'' . 34444 1 18 . 1 . 1 3 3 DG H3' H 1 4.829 0.003 . 1 . . 1092 . A 3 DG H3' . 34444 1 19 . 1 . 1 3 3 DG H8 H 1 7.938 0.007 . 1 . . 1035 . A 3 DG H8 . 34444 1 20 . 1 . 1 3 3 DG C8 C 13 139.410 . . 1 . . 1121 . A 3 DG C8 . 34444 1 21 . 1 . 1 4 4 DA H1' H 1 6.078 0.002 . 1 . . 1040 . A 4 DA H1' . 34444 1 22 . 1 . 1 4 4 DA H2 H 1 7.846 0.001 . 1 . . 1045 . A 4 DA H2 . 34444 1 23 . 1 . 1 4 4 DA H2' H 1 2.405 0.013 . 1 . . 1041 . A 4 DA H2' . 34444 1 24 . 1 . 1 4 4 DA H2'' H 1 2.427 0.009 . 1 . . 1064 . A 4 DA H2'' . 34444 1 25 . 1 . 1 4 4 DA H8 H 1 8.032 0.002 . 1 . . 1039 . A 4 DA H8 . 34444 1 26 . 1 . 1 4 4 DA C8 C 13 141.810 . . 1 . . 1237 . A 4 DA C8 . 34444 1 27 . 1 . 1 5 5 DT H1' H 1 5.891 0.002 . 1 . . 1046 . A 5 DT H1' . 34444 1 28 . 1 . 1 5 5 DT H2' H 1 1.929 0.002 . 1 . . 1047 . A 5 DT H2' . 34444 1 29 . 1 . 1 5 5 DT H2'' H 1 2.320 0.006 . 1 . . 1048 . A 5 DT H2'' . 34444 1 30 . 1 . 1 5 5 DT H3' H 1 4.641 0.002 . 1 . . 1093 . A 5 DT H3' . 34444 1 31 . 1 . 1 5 5 DT H6 H 1 7.284 0.002 . 1 . . 1043 . A 5 DT H6 . 34444 1 32 . 1 . 1 5 5 DT H71 H 1 1.560 0.003 . 1 . . 1044 . A 5 DT H71 . 34444 1 33 . 1 . 1 5 5 DT H72 H 1 1.560 0.003 . 1 . . 1044 . A 5 DT H72 . 34444 1 34 . 1 . 1 5 5 DT H73 H 1 1.560 0.003 . 1 . . 1044 . A 5 DT H73 . 34444 1 35 . 1 . 1 5 5 DT C6 C 13 139.194 . . 1 . . 1114 . A 5 DT C6 . 34444 1 36 . 1 . 1 6 6 DG H1 H 1 11.654 0.005 . 1 . . 1111 . A 6 DG H1 . 34444 1 37 . 1 . 1 6 6 DG H1' H 1 5.977 0.004 . 1 . . 1050 . A 6 DG H1' . 34444 1 38 . 1 . 1 6 6 DG H2' H 1 3.430 0.0 . 1 . . 1052 . A 6 DG H2' . 34444 1 39 . 1 . 1 6 6 DG H2'' H 1 2.886 0.002 . 1 . . 1051 . A 6 DG H2'' . 34444 1 40 . 1 . 1 6 6 DG H3' H 1 4.867 0.005 . 1 . . 1094 . A 6 DG H3' . 34444 1 41 . 1 . 1 6 6 DG H8 H 1 7.296 0.002 . 1 . . 1049 . A 6 DG H8 . 34444 1 42 . 1 . 1 6 6 DG C8 C 13 142.059 . . 1 . . 1113 . A 6 DG C8 . 34444 1 43 . 1 . 1 7 7 DG H1 H 1 12.013 0.001 . 1 . . 1105 . A 7 DG H1 . 34444 1 44 . 1 . 1 7 7 DG H1' H 1 5.936 0.003 . 1 . . 1054 . A 7 DG H1' . 34444 1 45 . 1 . 1 7 7 DG H2' H 1 2.642 0.0 . 1 . . 1055 . A 7 DG H2' . 34444 1 46 . 1 . 1 7 7 DG H2'' H 1 2.838 0.004 . 1 . . 1056 . A 7 DG H2'' . 34444 1 47 . 1 . 1 7 7 DG H3' H 1 5.042 0.002 . 1 . . 1095 . A 7 DG H3' . 34444 1 48 . 1 . 1 7 7 DG H8 H 1 8.082 0.002 . 1 . . 1053 . A 7 DG H8 . 34444 1 49 . 1 . 1 7 7 DG C8 C 13 138.488 . . 1 . . 1122 . A 7 DG C8 . 34444 1 50 . 1 . 1 8 8 DG H1 H 1 11.338 0.001 . 1 . . 1106 . A 8 DG H1 . 34444 1 51 . 1 . 1 8 8 DG H1' H 1 5.946 0.004 . 1 . . 1058 . A 8 DG H1' . 34444 1 52 . 1 . 1 8 8 DG H2' H 1 2.141 0.006 . 1 . . 1060 . A 8 DG H2' . 34444 1 53 . 1 . 1 8 8 DG H2'' H 1 2.556 0.0 . 1 . . 1059 . A 8 DG H2'' . 34444 1 54 . 1 . 1 8 8 DG H3' H 1 4.909 . . 1 . . 1096 . A 8 DG H3' . 34444 1 55 . 1 . 1 8 8 DG H8 H 1 7.445 0.002 . 1 . . 1057 . A 8 DG H8 . 34444 1 56 . 1 . 1 8 8 DG C8 C 13 137.546 . . 1 . . 1116 . A 8 DG C8 . 34444 1 57 . 1 . 1 10 10 DC H1' H 1 6.121 0.002 . 1 . . 1330 . A 10 DC H1' . 34444 1 58 . 1 . 1 10 10 DC H2' H 1 2.299 0.001 . 1 . . 1331 . A 10 DC H2' . 34444 1 59 . 1 . 1 10 10 DC H3' H 1 4.960 0.002 . 1 . . 1340 . A 10 DC H3' . 34444 1 60 . 1 . 1 10 10 DC H5 H 1 6.060 0.0 . 1 . . 1232 . A 10 DC H5 . 34444 1 61 . 1 . 1 10 10 DC H6 H 1 7.730 0.002 . 1 . . 1231 . A 10 DC H6 . 34444 1 62 . 1 . 1 10 10 DC C6 C 13 143.877 . . 1 . . 1236 . A 10 DC C6 . 34444 1 63 . 1 . 1 12 12 DC H1' H 1 5.752 0.002 . 1 . . 1240 . A 12 DC H1' . 34444 1 64 . 1 . 1 12 12 DC H2' H 1 2.162 0.003 . 1 . . 1242 . A 12 DC H2' . 34444 1 65 . 1 . 1 12 12 DC H2'' H 1 1.888 0.006 . 1 . . 1241 . A 12 DC H2'' . 34444 1 66 . 1 . 1 12 12 DC H3' H 1 4.585 0.002 . 1 . . 1336 . A 12 DC H3' . 34444 1 67 . 1 . 1 12 12 DC H5 H 1 5.752 0.003 . 1 . . 1234 . A 12 DC H5 . 34444 1 68 . 1 . 1 12 12 DC H6 H 1 7.541 0.002 . 1 . . 1233 . A 12 DC H6 . 34444 1 69 . 1 . 1 12 12 DC C6 C 13 143.831 . . 1 . . 1235 . A 12 DC C6 . 34444 1 70 . 1 . 1 13 13 DA H1' H 1 5.962 0.003 . 1 . . 1062 . A 13 DA H1' . 34444 1 71 . 1 . 1 13 13 DA H2' H 1 2.423 0.005 . 2 . . 1063 . A 13 DA H2' . 34444 1 72 . 1 . 1 13 13 DA H2'' H 1 2.155 0.003 . 2 . . 1243 . A 13 DA H2'' . 34444 1 73 . 1 . 1 13 13 DA H8 H 1 7.977 0.002 . 1 . . 1061 . A 13 DA H8 . 34444 1 74 . 1 . 1 13 13 DA C8 C 13 141.645 . . 1 . . 1239 . A 13 DA C8 . 34444 1 75 . 1 . 1 14 14 GFL H1' H 1 6.211 0.001 . 1 . . 1128 . A 14 GFL H1' . 34444 1 76 . 1 . 1 14 14 GFL H2' H 1 5.863 0.001 . 1 . . 1129 . A 14 GFL H2' . 34444 1 77 . 1 . 1 14 14 GFL H3' H 1 6.257 0.0 . 1 . . 1335 . A 14 GFL H3' . 34444 1 78 . 1 . 1 14 14 GFL H8 H 1 7.302 0.0 . 1 . . 1127 . A 14 GFL H8 . 34444 1 79 . 1 . 1 14 14 GFL C8 C 13 140.991 . . 1 . . 1228 . A 14 GFL C8 . 34444 1 80 . 1 . 1 14 14 GFL F F 19 -124.314 0.005 . 1 . . 1133 . A 14 GFL F . 34444 1 81 . 1 . 1 14 14 GFL HN1 H 1 10.793 0.004 . 1 . . 1100 . A 14 GFL HN1 . 34444 1 82 . 1 . 1 15 15 GF2 H1' H 1 5.966 0.0 . 1 . . 1088 . A 15 GF2 H1' . 34444 1 83 . 1 . 1 15 15 GF2 H2' H 1 5.803 0.002 . 1 . . 1087 . A 15 GF2 H2' . 34444 1 84 . 1 . 1 15 15 GF2 H3' H 1 4.815 0.003 . 1 . . 1089 . A 15 GF2 H3' . 34444 1 85 . 1 . 1 15 15 GF2 H4' H 1 4.332 0.005 . 1 . . 1132 . A 15 GF2 H4' . 34444 1 86 . 1 . 1 15 15 GF2 H8 H 1 7.312 0.002 . 1 . . 1086 . A 15 GF2 H8 . 34444 1 87 . 1 . 1 15 15 GF2 C8 C 13 136.368 . . 1 . . 1124 . A 15 GF2 C8 . 34444 1 88 . 1 . 1 15 15 GF2 F F 19 -117.053 0.002 . 1 . . 1130 . A 15 GF2 F . 34444 1 89 . 1 . 1 15 15 GF2 HN1 H 1 11.437 0.001 . 1 . . 1108 . A 15 GF2 HN1 . 34444 1 90 . 1 . 1 16 16 DG H1 H 1 11.687 0.005 . 1 . . 1102 . A 16 DG H1 . 34444 1 91 . 1 . 1 16 16 DG H1' H 1 6.057 0.001 . 1 . . 1081 . A 16 DG H1' . 34444 1 92 . 1 . 1 16 16 DG H2' H 1 3.002 0.003 . 1 . . 1084 . A 16 DG H2' . 34444 1 93 . 1 . 1 16 16 DG H2'' H 1 2.519 0.004 . 1 . . 1085 . A 16 DG H2'' . 34444 1 94 . 1 . 1 16 16 DG H3' H 1 4.962 . . 1 . . 1337 . A 16 DG H3' . 34444 1 95 . 1 . 1 16 16 DG H8 H 1 7.626 0.001 . 1 . . 1082 . A 16 DG H8 . 34444 1 96 . 1 . 1 16 16 DG C8 C 13 138.645 . . 1 . . 1118 . A 16 DG C8 . 34444 1 97 . 1 . 1 17 17 DG H1 H 1 11.120 0.002 . 1 . . 1101 . A 17 DG H1 . 34444 1 98 . 1 . 1 17 17 DG H1' H 1 6.375 0.0 . 1 . . 1078 . A 17 DG H1' . 34444 1 99 . 1 . 1 17 17 DG H2' H 1 2.650 0.005 . 2 . . 1079 . A 17 DG H2' . 34444 1 100 . 1 . 1 17 17 DG H2'' H 1 2.650 0.005 . 2 . . 1080 . A 17 DG H2'' . 34444 1 101 . 1 . 1 17 17 DG H3' H 1 5.060 0.001 . 1 . . 1099 . A 17 DG H3' . 34444 1 102 . 1 . 1 17 17 DG H8 H 1 7.854 0.001 . 1 . . 1077 . A 17 DG H8 . 34444 1 103 . 1 . 1 17 17 DG C8 C 13 137.919 . . 1 . . 1120 . A 17 DG C8 . 34444 1 104 . 1 . 1 18 18 DA H1' H 1 6.548 0.001 . 1 . . 1226 . A 18 DA H1' . 34444 1 105 . 1 . 1 18 18 DA H2' H 1 2.994 0.004 . 1 . . 1225 . A 18 DA H2' . 34444 1 106 . 1 . 1 18 18 DA H2'' H 1 2.894 . . 1 . . 1227 . A 18 DA H2'' . 34444 1 107 . 1 . 1 18 18 DA H3' H 1 4.983 0.001 . 1 . . 1341 . A 18 DA H3' . 34444 1 108 . 1 . 1 18 18 DA H8 H 1 8.550 0.001 . 1 . . 1224 . A 18 DA H8 . 34444 1 109 . 1 . 1 18 18 DA C8 C 13 142.855 . . 1 . . 1238 . A 18 DA C8 . 34444 1 110 . 1 . 1 19 19 DC H1' H 1 6.405 0.004 . 1 . . 1229 . A 19 DC H1' . 34444 1 111 . 1 . 1 19 19 DC H2' H 1 2.497 0.001 . 1 . . 1333 . A 19 DC H2' . 34444 1 112 . 1 . 1 19 19 DC H2'' H 1 2.661 0.001 . 1 . . 1332 . A 19 DC H2'' . 34444 1 113 . 1 . 1 19 19 DC H3' H 1 4.948 0.003 . 1 . . 1339 . A 19 DC H3' . 34444 1 114 . 1 . 1 19 19 DC H5 H 1 6.090 . . 1 . . 1230 . A 19 DC H5 . 34444 1 115 . 1 . 1 19 19 DC H6 H 1 7.951 0.001 . 1 . . 1125 . A 19 DC H6 . 34444 1 116 . 1 . 1 19 19 DC C6 C 13 145.336 . . 1 . . 1126 . A 19 DC C6 . 34444 1 117 . 1 . 1 20 20 DG H1 H 1 11.920 0.001 . 1 . . 1103 . A 20 DG H1 . 34444 1 118 . 1 . 1 20 20 DG H1' H 1 6.011 0.002 . 1 . . 1066 . A 20 DG H1' . 34444 1 119 . 1 . 1 20 20 DG H2' H 1 3.085 0.001 . 1 . . 1068 . A 20 DG H2' . 34444 1 120 . 1 . 1 20 20 DG H2'' H 1 3.034 0.001 . 1 . . 1067 . A 20 DG H2'' . 34444 1 121 . 1 . 1 20 20 DG H3' H 1 4.932 0.001 . 1 . . 1097 . A 20 DG H3' . 34444 1 122 . 1 . 1 20 20 DG H8 H 1 7.378 0.003 . 1 . . 1065 . A 20 DG H8 . 34444 1 123 . 1 . 1 20 20 DG C8 C 13 142.059 . . 1 . . 1115 . A 20 DG C8 . 34444 1 124 . 1 . 1 21 21 DG H1 H 1 11.720 0.003 . 1 . . 1110 . A 21 DG H1 . 34444 1 125 . 1 . 1 21 21 DG H1' H 1 6.062 0.001 . 1 . . 1070 . A 21 DG H1' . 34444 1 126 . 1 . 1 21 21 DG H2' H 1 2.817 0.001 . 2 . . 1071 . A 21 DG H2' . 34444 1 127 . 1 . 1 21 21 DG H2'' H 1 2.857 0.002 . 2 . . 1072 . A 21 DG H2'' . 34444 1 128 . 1 . 1 21 21 DG H3' H 1 5.109 0.004 . 1 . . 1098 . A 21 DG H3' . 34444 1 129 . 1 . 1 21 21 DG H8 H 1 8.183 0.002 . 1 . . 1069 . A 21 DG H8 . 34444 1 130 . 1 . 1 21 21 DG C8 C 13 139.017 . . 1 . . 1123 . A 21 DG C8 . 34444 1 131 . 1 . 1 22 22 DG H1 H 1 11.406 0.003 . 1 . . 1109 . A 22 DG H1 . 34444 1 132 . 1 . 1 22 22 DG H1' H 1 6.442 0.003 . 1 . . 1074 . A 22 DG H1' . 34444 1 133 . 1 . 1 22 22 DG H2' H 1 2.622 0.004 . 1 . . 1076 . A 22 DG H2' . 34444 1 134 . 1 . 1 22 22 DG H2'' H 1 2.534 0.001 . 1 . . 1075 . A 22 DG H2'' . 34444 1 135 . 1 . 1 22 22 DG H3' H 1 4.740 . . 1 . . 1338 . A 22 DG H3' . 34444 1 136 . 1 . 1 22 22 DG H8 H 1 7.785 0.003 . 1 . . 1073 . A 22 DG H8 . 34444 1 137 . 1 . 1 22 22 DG C8 C 13 137.958 . . 1 . . 1119 . A 22 DG C8 . 34444 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34444 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details 'version 4' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Position F1 Position F2 Assign F1 Assign F2 Height 1 7.23948 5.74455 1GuaH8 1GuaH1' 8.33018e+09 2 7.24136 2.65794 1GuaH8 1GuaH2'' 1.00584e+09 3 7.24325 2.35315 1GuaH8 1GuaH2' 5.88539e+08 4 5.74875 2.35692 1GuaH1' 1GuaH2' 1.24530e+09 5 5.74687 2.66546 1GuaH1' 1GuaH2'' 1.69386e+09 6 7.51793 2.34939 2GuaH8 1GuaH2' 3.67752e+09 7 7.51604 2.66170 2GuaH8 1GuaH2'' 4.87665e+09 8 7.51793 5.75207 2GuaH8 1GuaH1' 1.39806e+09 9 7.51793 5.83485 2GuaH8 2GuaH1' 1.44703e+09 10 5.83341 2.56387 2GuaH1' 2GuaH2'' 2.99405e+09 11 5.83153 2.39831 2GuaH1' 2GuaH2' 1.32510e+09 12 7.51793 2.39454 2GuaH8 2GuaH2' 6.17761e+09 13 7.51793 2.56387 2GuaH8 2GuaH2'' 4.24538e+09 14 7.93512 5.83109 3GuaH8 2GuaH1' 1.19288e+09 15 7.93700 5.80851 3GuaH8 3GuaH1' 1.69078e+09 16 7.93136 2.39078 3GuaH8 2GuaH2' 1.16053e+09 17 7.93888 2.56387 3GuaH8 2GuaH2'' 5.37790e+09 18 5.81084 2.49614 3GuaH1' 3GuaH2'' 2.23173e+09 19 5.81084 2.54129 3GuaH1' 3GuaH2' 1.52845e+09 20 7.93700 2.49614 3GuaH8 3GuaH2'' 4.62672e+09 21 7.93888 2.53753 3GuaH8 3GuaH2' 4.75951e+09 22 8.03295 2.48485 4AdeH8 3GuaH2'' 8.67871e+08 23 8.03295 2.56010 4AdeH8 3GuaH2' 1.59989e+09 24 8.03107 5.81980 4AdeH8 3GuaH1' 5.88866e+08 25 8.03107 6.07567 4AdeH8 4AdeH1' 1.50818e+09 26 6.07611 2.40583 4AdeH1' 4AdeH2' 1.87651e+09 28 8.03107 2.39078 4AdeH8 4AdeH2' 3.58589e+09 29 8.03483 2.42465 4AdeH8 4AdeH2' 5.04468e+09 30 7.28464 1.55827 5ThyH6 5ThyH7* 8.86409e+09 31 6.07987 1.56204 4AdeH1' 5ThyH7* 1.27599e+09 32 7.84528 1.56580 4AdeH2 5ThyH7* 8.12904e+08 33 7.28275 5.89506 5ThyH6 5ThyH1' 2.05556e+09 34 5.88985 1.93079 5ThyH1' 5ThyH2' 1.71860e+09 35 5.88797 2.31458 5ThyH1' 5ThyH2'' 3.12997e+09 36 7.28464 1.92702 5ThyH6 5ThyH2' 4.49316e+09 37 7.28275 2.32587 5ThyH6 5ThyH2'' 2.15899e+09 38 7.29878 5.97708 6GuaH8 6GuaH1' 1.14307e+10 39 5.98212 2.88434 6GuaH1' 6GuaH2'' 2.00765e+09 40 5.97850 3.42979 6GuaH1' 6GuaH2' 9.90483e+08 41 7.29698 2.88434 6GuaH8 6GuaH2'' 1.09059e+09 42 7.29517 3.42979 6GuaH8 6GuaH2' 5.65881e+08 43 8.08174 5.97708 7GuaH8 6GuaH1' 1.24170e+09 44 8.08174 3.42979 7GuaH8 6GuaH2' 3.03682e+09 45 8.08174 2.88795 7GuaH8 6GuaH2'' 5.28951e+09 46 8.08174 5.93735 7GuaH8 7GuaH1' 1.33431e+09 47 8.08399 2.64232 7GuaH8 7GuaH2' 4.84833e+09 48 8.08219 2.84099 7GuaH8 7GuaH2'' 2.92210e+09 49 7.44643 2.64232 8GuaH8 7GuaH2' 2.39186e+09 50 5.93154 2.83377 7GuaH1' 7GuaH2'' 2.41999e+09 51 5.93516 2.64232 7GuaH1' 7GuaH2' 1.66122e+09 52 7.44463 5.93374 8GuaH8 7GuaH1' 3.38800e+09 53 7.44463 5.94819 8GuaH8 8GuaH1' 2.47098e+09 54 5.94058 2.55563 8GuaH1' 8GuaH2'' 3.26700e+09 55 5.94780 2.14022 8GuaH1' 8GuaH2' 1.47774e+09 56 7.44463 2.13661 8GuaH8 8GuaH2' 3.90342e+09 57 7.44463 2.55563 8GuaH8 8GuaH2'' 2.83266e+09 58 7.97743 2.15828 13AdeH8 (12Cyt/13Ade)H2' 2.46816e+09 59 7.97924 2.55563 13AdeH8 8GuaH2'' 1.17868e+09 61 5.96225 2.42559 13AdeH1' (13Ade/4Ade)H2'* 2.97115e+09 62 7.97924 2.41475 13AdeH8 13AdeH2'b 1.83329e+09 63 7.97767 5.96349 13AdeH8 13AdeH1' 1.70674e+09 64 7.37810 6.01084 20GuaH8 20GuaH1' 1.23856e+10 65 6.01346 3.03324 20GuaH1' 20GuaH2'' 1.51901e+09 66 6.01080 3.08385 20GuaH1' 20GuaH2' 9.49083e+08 67 7.37810 3.03324 20GuaH8 20GuaH2'' 1.24690e+09 68 7.37943 3.08651 20GuaH8 20GuaH2' 1.16503e+09 69 8.18406 3.03591 21GuaH8 20GuaH2'' 4.84342e+09 70 8.18406 3.08385 21GuaH8 20GuaH2' 3.33305e+09 71 8.18273 6.00817 21GuaH8 20GuaH1' 1.06359e+09 72 8.18273 6.06144 21GuaH8 21GuaH1' 1.16627e+09 73 8.18273 2.81752 21GuaH8 21GuaH2'a 3.02175e+09 74 8.18406 2.85481 21GuaH8 21GuaH2'b 3.11934e+09 75 6.06007 2.81752 21GuaH1' 21GuaH2'a 1.38775e+09 76 6.06140 2.86013 21GuaH1' 21GuaH2'b 2.47268e+09 77 7.78624 6.06410 22GuaH8 21GuaH1' 3.23984e+09 78 7.78491 2.81486 22GuaH8 21GuaH2'a 1.68708e+09 79 7.78624 2.85747 22GuaH8 21GuaH2'b 4.84319e+09 80 7.78624 6.44228 22GuaH8 22GuaH1' 1.35399e+09 81 6.44191 2.53256 22GuaH1' 22GuaH2'' 3.81883e+09 82 6.44324 2.61778 22GuaH1' 22GuaH2' 2.07915e+09 83 7.78624 2.53522 22GuaH8 22GuaH2'' 3.84359e+09 84 7.78624 2.62577 22GuaH8 22GuaH2' 5.43919e+09 85 7.85415 6.37570 17GuaH8 17GuaH1' 1.32455e+09 86 6.37533 2.64441 17GuaH1' 17GuaH2'* 3.74532e+09 87 7.85415 2.65507 17GuaH8 17GuaH2'* 7.65083e+09 88 7.85415 6.05611 17GuaH8 16GuaH1' 1.74525e+09 89 7.62645 6.05611 16GuaH8 16GuaH1' 9.05762e+08 90 7.85415 3.00395 17GuaH8 16GuaH2' 1.59616e+09 91 7.85548 2.51658 17GuaH8 16GuaH2'' 3.93708e+09 92 7.62645 2.51658 16GuaH8 16GuaH2'' 2.10765e+09 93 7.62645 2.99862 16GuaH8 16GuaH2' 3.35798e+09 94 6.05974 2.52457 16GuaH1' 16GuaH2'' 2.26478e+09 95 6.05707 3.00395 16GuaH1' 16GuaH2' 1.08656e+09 96 7.31331 6.05804 15Gf2H8 16GuaH1' 8.40626e+08 97 7.31218 5.80017 15Gf2H8 15Gf2H2' -5.03291e+08 98 7.31331 5.96530 15Gf2H8 15Gf2H1' 4.42932e+08 99 5.80502 4.81131 15Gf2H2' 15Gf2H3' 2.36297e+08 100 7.31331 4.81810 15Gf2H8 15Gf2H3' 1.05928e+09 101 7.62660 4.81584 16GuaH8 15Gf2H3' 1.49016e+09 102 5.73865 4.89377 1GuaH1' 1GuaH3' 5.55676e+08 103 7.24662 4.89696 1GuaH8 1GuaH3' 3.18023e+08 104 7.51752 4.89696 2GuaH8 1GuaH3' 1.51649e+09 105 7.51592 4.97345 2GuaH8 2GuaH3' 2.28753e+09 106 5.83427 4.97026 2GuaH1' 2GuaH3' 7.78735e+08 107 5.81992 4.82684 3GuaH1' 3GuaH3' 8.48799e+08 108 7.93901 4.96389 3GuaH8 2GuaH3' 1.08682e+09 109 7.93741 4.83322 3GuaH8 3GuaH3' 1.50856e+09 110 8.03143 4.82684 4AdeH8 3GuaH3' 9.58200e+08 111 5.89069 4.64146 5ThyH1' 5ThyH3' 6.17853e+08 112 5.96941 4.86469 6GuaH1' 6GuaH3' 6.55724e+08 113 8.08129 4.86234 7GuaH8 6GuaH3' 1.43517e+09 114 8.08246 5.04327 7GuaH8 7GuaH3' 1.74970e+09 115 5.94003 5.03857 7GuaH1' 7GuaH3' 7.92832e+08 116 7.29294 4.87409 6GuaH8 6GuaH3' 4.46736e+08 117 7.44656 5.04327 8GuaH8 7GuaH3' 7.34450e+08 118 5.94473 4.90933 8GuaH1' 8GuaH3' 9.60666e+08 119 7.44656 4.90933 8GuaH8 8GuaH3' 1.66589e+09 120 6.01062 4.93382 20GuaH1' 20GuaH3' 7.63795e+08 121 7.37924 4.93156 20GuaH8 20GuaH3' 6.94171e+08 122 8.18455 4.93156 21GuaH8 20GuaH3' 1.73368e+09 123 6.06138 5.11202 21GuaH1' 21GuaH3' 6.61281e+08 125 7.78556 5.10526 22GuaH8 21GuaH3' 1.03944e+09 126 6.37482 5.06104 17GuaH1' 17GuaH3' 7.22078e+08 127 7.85504 5.05834 17GuaH8 17GuaH3' 1.76999e+09 128 7.62657 7.31399 16GuaH8 15Gf2H8 8.90142e+08 129 7.24659 7.51870 1GuaH8 2GuaH8 4.04425e+08 130 8.08506 7.29716 7GuaH8 6GuaH8 5.61760e+08 131 8.08506 7.44579 7GuaH8 8GuaH8 6.82019e+08 132 8.18461 7.78790 21GuaH8 22GuaH8 4.85204e+08 133 8.18321 7.37568 21GuaH8 20GuaH8 5.18820e+08 134 11.68551 11.11887 16GuaH1 17GuaH1 6.28167e+08 135 11.91952 11.68692 20GuaH1 16GuaH1 8.00665e+08 136 7.28681 11.64914 5ThyH6 6GuaH1 5.05418e+08 137 7.29504 11.74380 6GuaH8 2GuaH1 3.22772e+08 138 12.01315 11.73968 7GuaH1 2GuaH1 1.30800e+09 139 7.24154 12.01132 1GuaH8 7GuaH1 4.38082e+08 140 12.01315 11.33634 7GuaH1 8GuaH1 7.12217e+08 141 7.78893 11.12233 22GuaH8 17GuaH1 2.77207e+08 142 7.97619 10.78896 13AdeH8 14GFLHn1 3.48575e+08 144 7.62265 11.91748 16GuaH8 1GuaH1 2.72132e+08 145 11.91586 11.43743 1GuaH1 15Gf2Hn1 7.12959e+08 146 10.78980 11.91748 14GFLHn1 1GuaH1 3.28858e+08 147 11.72028 11.40779 21GuaH1 22GuaH1 4.62015e+08 148 11.72324 11.65078 21GuaH1 6GuaH1 4.38254e+08 149 7.38263 11.66264 20GuaH8 6GuaH1 1.89116e+08 150 7.30211 6.21147 14GFLH8 14GFLH1' 4.96948e+09 151 6.21108 5.86326 14GFLH1' 14GFLH2' -3.31489e+08 154 8.08190 11.71563 7GuaH8 21GuaH1 4.23991e+08 155 7.84746 11.43598 4AdeH2 15Gf2Hn1 4.26166e+08 156 7.62711 10.79693 16GuaH8 14GFLHn1 3.53852e+08 158 11.65204 5.88999 6GuaH1 5ThyH1' 6.92094e+08 159 11.43647 1.55657 15Gf2Hn1 5ThyH7* 4.31657e+08 160 11.74051 1.55657 2GuaH1 5ThyH7* 3.77570e+08 161 11.91830 1.55914 20GuaH1 5ThyH7* 3.25891e+08 162 11.40259 7.44068 22GuaH1 8GuaH8 4.29915e+08 163 11.11954 7.77719 17GuaH1 22GuaH8 3.79042e+08 164 11.91616 7.62331 1GuaH1 16GuaH8 3.63273e+08 165 10.79823 7.97174 14GFLHn1 13AdeH8 3.83906e+08 166 11.91752 10.79111 1GuaH1 14GFLHn1 2.99478e+08 167 7.97560 11.33916 13AdeH8 8GuaH1 2.95456e+08 168 8.18453 11.69500 21GuaH8 16GuaH1 2.71090e+08 169 11.68065 8.17912 16GuaH1 21GuaH8 3.04557e+08 170 7.30732 11.92160 15Gf2H8 20GuaH1 2.44565e+08 171 8.55087 6.54673 18AdeH8 18AdeH1' 3.12267e+09 172 8.54942 2.99864 18AdeH8 18AdeH2' 4.30143e+09 173 8.54797 2.89428 18AdeH8 18AdeH2'' 2.40138e+09 174 8.55087 6.37570 18AdeH8 17GuaH1' 3.18115e+08 175 6.54872 2.98994 18AdeH1' 18AdeH2' 1.36023e+09 176 6.54727 2.89428 18AdeH1' 18AdeH2'' 2.98246e+09 177 8.02887 1.55548 4AdeH8 5ThyH7* 3.01026e+08 178 5.96547 5.80404 15Gf2H1' 15Gf2H2' -3.53479e+08 179 7.95154 6.40854 19CytH6 19CytH1' 2.74790e+09 180 7.95028 6.09005 19CytH6 19CytH5 3.11214e+09 181 7.72910 6.05971 10CytH6 10CytH5 4.41450e+09 182 7.53825 5.75385 12CytH6 12Cyt(H1'/H5) 3.57717e+09 183 5.75010 1.88584 12CytH5 12CytH2'' 8.21927e+08 184 5.75107 2.16273 12CytH5 12CytH2' 2.27253e+09 185 7.53816 1.88194 12CytH6 12CytH2'' 1.14881e+09 186 7.54207 2.16468 12CytH6 12CytH2' 9.37795e+08 187 7.97703 1.89559 13AdeH8 12CytH2'' 3.53109e+08 188 5.95818 2.15256 13AdeH1' 13AdeH2'a 1.28780e+09 189 5.96562 4.81532 15Gf2H1' 15Gf2H3' 2.21030e+07 190 7.73032 6.12320 10CytH6 10CytH1' 6.12926e+08 191 6.11774 2.29955 10CytH1' 10CytH2'a 1.48836e+09 192 7.73314 2.29768 10CytH6 10CytH2'a 1.90463e+09 193 6.40207 2.66197 19CytH1' 19CytH2'' 2.59016e+09 194 6.40308 2.49806 19CytH1' 19CytH2' 1.37920e+09 195 7.95020 2.65995 19CytH6 19CytH2'' 1.65481e+09 196 7.95020 2.49604 19CytH6 19CytH2' 3.89147e+09 197 7.62597 6.25669 16GuaH8 14GFLH3' 9.12299e+08 201 6.43140 4.74041 22GuaH1' 22GuaH3' 5.06003e+08 202 7.78565 4.74041 22GuaH8 22GuaH3' 5.93490e+08 203 6.39900 4.94508 19CytH1' 19CytH3' 5.10247e+08 204 6.12269 4.96214 10CytH1' 10CytH3' 4.96995e+08 205 7.73121 4.95872 10CytH6 10CytH3' 1.04830e+09 206 7.95238 4.95190 19CytH6 19CytH3' 1.09915e+09 213 7.24114 5.84275 1GuaH8 2GuaH1' 6.04529e+08 214 10.79747 5.96109 14GFLHn1 13AdeH1' 4.25731e+08 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H 2 . 16.6630 ppm . . . 4.78 . . 34444 1 2 . . H 1 H 1 . 16.6630 ppm . . . 4.78 . . 34444 1 stop_ save_