data_34445 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34445 _Entry.Title ; 2'-F-riboguanosine and 2'-F-arabinoguanosine modified G-quadruplex with V-loop and all-syn G-tract ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-06 _Entry.Accession_date 2019-11-06 _Entry.Last_release_date 2019-11-07 _Entry.Original_release_date 2019-11-07 _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' 34445 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. . . . 34445 2 K. Weisz K. . . . 34445 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34445 G-quadruplex . 34445 V-loop . 34445 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34445 spectral_peak_list 1 34445 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 25 34445 '19F chemical shifts' 2 34445 '1H chemical shifts' 129 34445 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 1 . . 2020-03-20 . original BMRB . 34445 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6TCG . 34445 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34445 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Fine-tuning V-loop conformations by exploiting sugar pucker preferences and hydrogen bonding abilities of sugar-modified G analogs ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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. . . . 34445 1 2 K. Weisz K. . . . 34445 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34445 _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 . . . . . . 34445 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34445 _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 . 34445 1 2 . DG . 34445 1 3 . DG . 34445 1 4 . DA . 34445 1 5 . DT . 34445 1 6 . DG . 34445 1 7 . DG . 34445 1 8 . DG . 34445 1 9 . DA . 34445 1 10 . DC . 34445 1 11 . DA . 34445 1 12 . DC . 34445 1 13 . DA . 34445 1 14 . GF2 . 34445 1 15 . GFL . 34445 1 16 . DG . 34445 1 17 . DG . 34445 1 18 . DA . 34445 1 19 . DC . 34445 1 20 . DG . 34445 1 21 . DG . 34445 1 22 . DG . 34445 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 34445 1 . DG 2 2 34445 1 . DG 3 3 34445 1 . DA 4 4 34445 1 . DT 5 5 34445 1 . DG 6 6 34445 1 . DG 7 7 34445 1 . DG 8 8 34445 1 . DA 9 9 34445 1 . DC 10 10 34445 1 . DA 11 11 34445 1 . DC 12 12 34445 1 . DA 13 13 34445 1 . GF2 14 14 34445 1 . GFL 15 15 34445 1 . DG 16 16 34445 1 . DG 17 17 34445 1 . DA 18 18 34445 1 . DC 19 19 34445 1 . DG 20 20 34445 1 . DG 21 21 34445 1 . DG 22 22 34445 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 34445 _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' . . . . . . . . . . . . . . . . . . . . 34445 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 34445 _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' . . . . . . . . . . . . . . . . 34445 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 34445 _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 34445 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 34445 GF2 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F SMILES CACTVS 3.370 34445 GF2 O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(F)C3O SMILES ACDLabs 12.01 34445 GF2 ZTDPJNQLNRZPCT-DXTOWSMRSA-N InChIKey InChI 1.03 34445 GF2 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.0 34445 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 34445 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 34445 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 34445 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 . 34445 GF2 P P P P . P . . N 0 . . . 1 no no . . . . 1.839 . 9.212 . 31.145 . 5.130 0.916 0.312 2 . 34445 GF2 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 4.432 . 0.666 . 32.495 . -5.558 0.676 0.446 3 . 34445 GF2 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 5.640 . 1.262 . 32.636 . -4.923 -0.404 0.982 4 . 34445 GF2 N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 6.684 . 0.481 . 32.716 . -5.652 -1.317 1.702 5 . 34445 GF2 N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 5.844 . 2.577 . 32.662 . -3.632 -0.597 0.828 6 . 34445 GF2 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 4.686 . 3.295 . 32.544 . -2.881 0.266 0.134 7 . 34445 GF2 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 3.409 . 2.793 . 32.413 . -3.476 1.395 -0.441 8 . 34445 GF2 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 3.243 . 1.360 . 32.390 . -4.867 1.588 -0.272 9 . 34445 GF2 O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 2.212 . 0.695 . 32.284 . -5.427 2.557 -0.756 10 . 34445 GF2 N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 2.485 . 3.843 . 32.312 . -2.497 2.086 -1.076 11 . 34445 GF2 C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 3.229 . 4.917 . 32.370 . -1.365 1.463 -0.928 12 . 34445 GF2 N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 4.572 . 4.667 . 32.522 . -1.553 0.332 -0.187 13 . 34445 GF2 C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 5.701 . 5.624 . 32.642 . -0.520 -0.635 0.194 14 . 34445 GF2 OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 2.201 . 10.350 . 30.259 . 6.264 -0.217 0.162 15 . 34445 GF2 C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 6.477 . 5.706 . 31.328 . -0.429 -1.766 -0.854 16 . 34445 GF2 OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . 0.707 . 8.338 . 30.744 . 5.092 1.742 -0.915 17 . 34445 GF2 C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . 5.744 . 6.833 . 30.589 . 1.081 -2.080 -0.937 18 . 34445 GF2 O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 6.512 . 7.413 . 29.545 . 1.334 -3.433 -0.551 19 . 34445 GF2 C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 5.516 . 7.774 . 31.781 . 1.724 -1.102 0.071 20 . 34445 GF2 O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 5.222 . 6.940 . 32.903 . 0.783 -0.012 0.179 21 . 34445 GF2 C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 4.428 . 8.835 . 31.553 . 3.066 -0.595 -0.461 22 . 34445 GF2 O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 3.141 . 8.272 . 31.330 . 3.698 0.215 0.532 23 . 34445 GF2 OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . 1.184 . 10.044 . 32.501 . 5.470 1.851 1.578 24 . 34445 GF2 HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 4.399 . -0.333 . 32.465 . -6.513 0.789 0.578 25 . 34445 GF2 HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 7.599 . 0.876 . 32.794 . -6.605 -1.188 1.824 26 . 34445 GF2 HN2A HN2A HN2A HN2A . H . . N 0 . . . 0 no no . . . . 6.568 . -0.512 . 32.699 . -5.213 -2.091 2.089 27 . 34445 GF2 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 2.823 . 5.915 . 32.304 . -0.419 1.791 -1.332 28 . 34445 GF2 H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 6.339 . 5.263 . 33.462 . -0.733 -1.046 1.181 29 . 34445 GF2 HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . 1.620 . 10.364 . 29.507 . 6.345 -0.797 0.932 30 . 34445 GF2 H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 6.514 . 4.784 . 30.729 . -0.804 -1.424 -1.818 31 . 34445 GF2 H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 4.836 . 6.534 . 30.044 . 1.456 -1.893 -1.943 32 . 34445 GF2 HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no no . . . . 6.009 . 8.101 . 29.126 . 0.903 -4.090 -1.115 33 . 34445 GF2 H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 6.423 . 8.374 . 31.946 . 1.857 -1.586 1.038 34 . 34445 GF2 H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 4.376 . 9.474 . 32.447 . 3.707 -1.444 -0.698 35 . 34445 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 . 34445 GF2 HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . 0.293 . 9.750 . 32.653 . 6.321 2.306 1.513 37 . 34445 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 . 34445 GF2 2 . SING N1 C2 no N 2 . 34445 GF2 3 . DOUB C2 N3 no N 3 . 34445 GF2 4 . SING C2 N2 no N 4 . 34445 GF2 5 . SING C4 N3 no N 5 . 34445 GF2 6 . DOUB C5 C4 yes N 6 . 34445 GF2 7 . SING C6 N1 no N 7 . 34445 GF2 8 . SING C6 C5 no N 8 . 34445 GF2 9 . DOUB O6 C6 no N 9 . 34445 GF2 10 . SING N7 C5 yes N 10 . 34445 GF2 11 . DOUB N7 C8 yes N 11 . 34445 GF2 12 . SING C8 N9 yes N 12 . 34445 GF2 13 . SING N9 C4 yes N 13 . 34445 GF2 14 . SING N9 C1' no N 14 . 34445 GF2 15 . SING C1' O4' no N 15 . 34445 GF2 16 . SING OP2 P no N 16 . 34445 GF2 17 . SING C2' F no N 17 . 34445 GF2 18 . SING C2' C1' no N 18 . 34445 GF2 19 . DOUB OP1 P no N 19 . 34445 GF2 20 . SING C3' C2' no N 20 . 34445 GF2 21 . SING C3' C4' no N 21 . 34445 GF2 22 . SING O3' C3' no N 22 . 34445 GF2 23 . SING C4' O4' no N 23 . 34445 GF2 24 . SING C5' C4' no N 24 . 34445 GF2 25 . SING O5' C5' no N 25 . 34445 GF2 26 . SING P OP3 no N 26 . 34445 GF2 27 . SING N1 HN1 no N 27 . 34445 GF2 28 . SING N2 HN2 no N 28 . 34445 GF2 29 . SING N2 HN2A no N 29 . 34445 GF2 30 . SING C8 H8 no N 30 . 34445 GF2 31 . SING C1' H1' no N 31 . 34445 GF2 32 . SING OP2 HOP2 no N 32 . 34445 GF2 33 . SING C2' H2' no N 33 . 34445 GF2 34 . SING C3' H3' no N 34 . 34445 GF2 35 . SING O3' HO3' no N 35 . 34445 GF2 36 . SING C4' H4' no N 36 . 34445 GF2 37 . SING C5' H5' no N 37 . 34445 GF2 38 . SING C5' H5'A no N 38 . 34445 GF2 39 . SING OP3 HOP3 no N 39 . 34445 GF2 stop_ save_ save_chem_comp_GFL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GFL _Chem_comp.Entry_ID 34445 _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 34445 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 34445 GFL NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F SMILES CACTVS 3.341 34445 GFL O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3F)COP(=O)(O)O SMILES ACDLabs 10.04 34445 GFL ZTDPJNQLNRZPCT-AYQXTPAHSA-N InChIKey InChI 1.03 34445 GFL c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 34445 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 34445 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 34445 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 34445 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 . 34445 GFL P P P P . P . . N 0 . . . 1 no no . . . . -9.616 . 2.281 . 7.702 . 5.050 -0.836 -0.276 2 . 34445 GFL O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . -10.702 . 1.354 . 7.312 . 4.844 -1.472 1.044 3 . 34445 GFL O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . -8.212 . 1.812 . 7.696 . 6.070 0.400 -0.123 4 . 34445 GFL O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -9.713 . 3.591 . 6.757 . 3.640 -0.301 -0.840 5 . 34445 GFL C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -9.677 . 4.918 . 7.322 . 3.093 0.558 0.163 6 . 34445 GFL C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -8.273 . 5.501 . 7.402 . 1.745 1.104 -0.312 7 . 34445 GFL O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -7.384 . 4.654 . 8.172 . 0.778 0.036 -0.413 8 . 34445 GFL C3' C3' C3' C3* . C . . R 0 . . . 1 no no . . . . -7.636 . 5.658 . 6.007 . 1.155 2.073 0.736 9 . 34445 GFL O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -7.586 . 7.060 . 5.627 . 1.426 3.428 0.373 10 . 34445 GFL C2' C2' C2' C2* . C . . S 0 . . . 1 no no . . . . -6.251 . 5.078 . 6.177 . -0.366 1.793 0.693 11 . 34445 GFL C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -6.084 . 4.933 . 7.669 . -0.512 0.685 -0.374 12 . 34445 GFL N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . -5.068 . 3.918 . 7.996 . -1.551 -0.269 0.020 13 . 34445 GFL C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -5.179 . 2.605 . 8.308 . -1.360 -1.433 0.706 14 . 34445 GFL N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . -4.081 . 1.957 . 8.554 . -2.502 -2.032 0.884 15 . 34445 GFL C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -3.114 . 2.963 . 8.385 . -3.489 -1.291 0.326 16 . 34445 GFL C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -1.690 . 2.920 . 8.508 . -4.891 -1.442 0.214 17 . 34445 GFL O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -0.967 . 1.971 . 8.808 . -5.454 -2.415 0.686 18 . 34445 GFL N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -1.123 . 4.159 . 8.247 . -5.592 -0.478 -0.423 19 . 34445 GFL C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -1.824 . 5.296 . 7.912 . -4.952 0.603 -0.951 20 . 34445 GFL N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -1.117 . 6.390 . 7.692 . -5.688 1.563 -1.598 21 . 34445 GFL N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -3.139 . 5.345 . 7.797 . -3.650 0.755 -0.854 22 . 34445 GFL C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -3.721 . 4.157 . 8.044 . -2.892 -0.155 -0.232 23 . 34445 GFL F F F F . F . . N 0 . . . 1 no no . . . . -6.172 . 3.860 . 5.559 . -0.816 1.339 1.937 24 . 34445 GFL HO3P HO3P HO3P HO3P . H . . N 0 . . . 0 no no . . . . -10.017 . 2.157 . 9.794 . 6.505 -2.209 -0.928 25 . 34445 GFL HO2P HO2P HO2P HO2P . H . . N 0 . . . 0 no no . . . . -7.915 . 1.712 . 6.799 . 6.177 0.785 -1.004 26 . 34445 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 . 34445 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 . 34445 GFL H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -8.391 . 6.482 . 7.885 . 1.857 1.606 -1.273 29 . 34445 GFL H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -8.203 . 5.153 . 5.211 . 1.556 1.856 1.726 30 . 34445 GFL HO3' HO3' HO3' HO3* . H . . N 0 . . . 0 no no . . . . -7.575 . 7.600 . 6.408 . 1.035 3.985 1.061 31 . 34445 GFL H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . -5.468 . 5.709 . 5.732 . -0.911 2.689 0.395 32 . 34445 GFL H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -5.696 . 5.845 . 8.147 . -0.746 1.122 -1.344 33 . 34445 GFL H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -6.141 . 2.117 . 8.350 . -0.405 -1.802 1.049 34 . 34445 GFL HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . -0.127 . 4.232 . 8.307 . -6.554 -0.560 -0.512 35 . 34445 GFL HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . -1.714 . 7.156 . 7.453 . -5.247 2.340 -1.976 36 . 34445 GFL HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . -0.121 . 6.445 . 7.756 . -6.650 1.463 -1.681 37 . 34445 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 . 34445 GFL 2 . SING O3P HO3P no N 2 . 34445 GFL 3 . DOUB P O1P no N 3 . 34445 GFL 4 . SING P O2P no N 4 . 34445 GFL 5 . SING P O5' no N 5 . 34445 GFL 6 . SING O2P HO2P no N 6 . 34445 GFL 7 . SING O5' C5' no N 7 . 34445 GFL 8 . SING C5' C4' no N 8 . 34445 GFL 9 . SING C5' H5'1 no N 9 . 34445 GFL 10 . SING C5' H5'2 no N 10 . 34445 GFL 11 . SING C4' O4' no N 11 . 34445 GFL 12 . SING C4' C3' no N 12 . 34445 GFL 13 . SING C4' H4' no N 13 . 34445 GFL 14 . SING O4' C1' no N 14 . 34445 GFL 15 . SING C3' O3' no N 15 . 34445 GFL 16 . SING C3' C2' no N 16 . 34445 GFL 17 . SING C3' H3' no N 17 . 34445 GFL 18 . SING O3' HO3' no N 18 . 34445 GFL 19 . SING C2' C1' no N 19 . 34445 GFL 20 . SING C2' F no N 20 . 34445 GFL 21 . SING C2' H2' no N 21 . 34445 GFL 22 . SING C1' N9 no N 22 . 34445 GFL 23 . SING C1' H1' no N 23 . 34445 GFL 24 . SING N9 C8 yes N 24 . 34445 GFL 25 . SING N9 C4 yes N 25 . 34445 GFL 26 . DOUB C8 N7 yes N 26 . 34445 GFL 27 . SING C8 H8 no N 27 . 34445 GFL 28 . SING N7 C5 yes N 28 . 34445 GFL 29 . SING C5 C6 no N 29 . 34445 GFL 30 . DOUB C5 C4 yes N 30 . 34445 GFL 31 . DOUB C6 O6 no N 31 . 34445 GFL 32 . SING C6 N1 no N 32 . 34445 GFL 33 . SING N1 C2 no N 33 . 34445 GFL 34 . SING N1 HN1 no N 34 . 34445 GFL 35 . SING C2 N2 no N 35 . 34445 GFL 36 . DOUB C2 N3 no N 36 . 34445 GFL 37 . SING N2 HN21 no N 37 . 34445 GFL 38 . SING N2 HN22 no N 38 . 34445 GFL 39 . SING N3 C4 no N 39 . 34445 GFL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34445 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.4 mM F14A15, 10 mM potassium phosphate buffer at pH 7, i.e. 6.13 mM KH2PO4 and 3.87 mM K2HPO4, 90% H2O/10% D2O.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 F14A15 'natural abundance' . . 1 $entity_1 . . 0.4 . . mM . . . . 34445 1 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 34445 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34445 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.4 mM F14A15, 10 mM potassium phosphate buffer at pH 7, i.e. 6.13 mM KH2PO4 and 3.87 mM K2HPO4, 100% D2O.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 F14A15 'natural abundance' . . 1 $entity_1 . . 0.4 . . mM . . . . 34445 2 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 34445 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 34445 _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 34445 1 pH 7 . pH 34445 1 pressure 1 . atm 34445 1 temperature 298 . K 34445 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34445 _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' . . 34445 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 34445 1 . processing 34445 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34445 _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 . . 34445 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34445 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34445 _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' . . 34445 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34445 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34445 _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' . . 34445 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34445 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 34445 _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 34445 _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 . . . 34445 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 34445 _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 . . . . . . . . . . . . . . . . 34445 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34445 1 3 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34445 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34445 1 5 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34445 1 6 '2D 19F-1H HOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34445 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 34445 _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 0.0 internal indirect 0.25144953 . . . . . 34445 1 F 19 TFA F . . . . ppm 0.0 internal indirect 0.940867 . . . . . 34445 1 H 1 water protons . . . . ppm 4.78 internal direct 1 . . . . . 34445 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 34445 _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' . . . 34445 1 2 '2D 1H-1H NOESY' . . . 34445 1 3 '2D DQF-COSY' . . . 34445 1 4 '2D 1H-1H TOCSY' . . . 34445 1 5 '2D 1H-13C HSQC aromatic' . . . 34445 1 6 '2D 19F-1H HOESY' . . . 34445 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 11.429 0.004 . 1 . . 1456 . A 1 DG H1 . 34445 1 2 . 1 . 1 1 1 DG H1' H 1 6.012 0.001 . 1 . . 1408 . A 1 DG H1' . 34445 1 3 . 1 . 1 1 1 DG H2' H 1 2.611 0.0 . 1 . . 1409 . A 1 DG H2' . 34445 1 4 . 1 . 1 1 1 DG H2'' H 1 2.880 0.002 . 1 . . 1410 . A 1 DG H2'' . 34445 1 5 . 1 . 1 1 1 DG H3' H 1 4.943 0.003 . 1 . . 1473 . A 1 DG H3' . 34445 1 6 . 1 . 1 1 1 DG H8 H 1 7.177 0.002 . 1 . . 1407 . A 1 DG H8 . 34445 1 7 . 1 . 1 1 1 DG H21 H 1 8.512 0.004 . 1 . . 1465 . A 1 DG H21 . 34445 1 8 . 1 . 1 1 1 DG H22 H 1 4.103 0.001 . 1 . . 1463 . A 1 DG H22 . 34445 1 9 . 1 . 1 1 1 DG C8 C 13 139.711 . . 1 . . 1434 . A 1 DG C8 . 34445 1 10 . 1 . 1 2 2 DG H1 H 1 11.193 0.003 . 1 . . 1457 . A 2 DG H1 . 34445 1 11 . 1 . 1 2 2 DG H1' H 1 5.944 0.002 . 1 . . 1412 . A 2 DG H1' . 34445 1 12 . 1 . 1 2 2 DG H2' H 1 2.345 0.002 . 2 . . 1413 . A 2 DG H2' . 34445 1 13 . 1 . 1 2 2 DG H2'' H 1 2.465 0.008 . 2 . . 1414 . A 2 DG H2'' . 34445 1 14 . 1 . 1 2 2 DG H3' H 1 4.980 0.002 . 1 . . 1474 . A 2 DG H3' . 34445 1 15 . 1 . 1 2 2 DG H8 H 1 7.573 0.002 . 1 . . 1411 . A 2 DG H8 . 34445 1 16 . 1 . 1 2 2 DG C8 C 13 141.222 . . 1 . . 1429 . A 2 DG C8 . 34445 1 17 . 1 . 1 3 3 DG H1' H 1 5.408 0.002 . 1 . . 1365 . A 3 DG H1' . 34445 1 18 . 1 . 1 3 3 DG H2' H 1 2.247 0.003 . 1 . . 1367 . A 3 DG H2' . 34445 1 19 . 1 . 1 3 3 DG H2'' H 1 2.345 0.002 . 1 . . 1368 . A 3 DG H2'' . 34445 1 20 . 1 . 1 3 3 DG H3' H 1 4.580 0.002 . 1 . . 1475 . A 3 DG H3' . 34445 1 21 . 1 . 1 3 3 DG H8 H 1 7.804 0.001 . 1 . . 1366 . A 3 DG H8 . 34445 1 22 . 1 . 1 3 3 DG C8 C 13 139.546 . . 1 . . 1427 . A 3 DG C8 . 34445 1 23 . 1 . 1 4 4 DA H1' H 1 5.875 0.001 . 1 . . 1361 . A 4 DA H1' . 34445 1 24 . 1 . 1 4 4 DA H2 H 1 7.780 0.001 . 1 . . 1464 . A 4 DA H2 . 34445 1 25 . 1 . 1 4 4 DA H2' H 1 2.404 0.002 . 1 . . 1363 . A 4 DA H2' . 34445 1 26 . 1 . 1 4 4 DA H2'' H 1 2.318 0.005 . 1 . . 1364 . A 4 DA H2'' . 34445 1 27 . 1 . 1 4 4 DA H3' H 1 4.709 0.002 . 1 . . 1476 . A 4 DA H3' . 34445 1 28 . 1 . 1 4 4 DA H8 H 1 8.014 0.001 . 1 . . 1362 . A 4 DA H8 . 34445 1 29 . 1 . 1 4 4 DA C2 C 13 154.908 . . 1 . . 1501 . A 4 DA C2 . 34445 1 30 . 1 . 1 4 4 DA C8 C 13 141.993 . . 1 . . 1422 . A 4 DA C8 . 34445 1 31 . 1 . 1 5 5 DT H1' H 1 5.513 0.002 . 1 . . 1343 . A 5 DT H1' . 34445 1 32 . 1 . 1 5 5 DT H2' H 1 2.158 0.001 . 1 . . 1344 . A 5 DT H2' . 34445 1 33 . 1 . 1 5 5 DT H2'' H 1 2.347 0.001 . 1 . . 1345 . A 5 DT H2'' . 34445 1 34 . 1 . 1 5 5 DT H3' H 1 4.599 . . 1 . . 1477 . A 5 DT H3' . 34445 1 35 . 1 . 1 5 5 DT H6 H 1 7.188 0.001 . 1 . . 1435 . A 5 DT H6 . 34445 1 36 . 1 . 1 5 5 DT H71 H 1 1.414 0.002 . 1 . . 1342 . A 5 DT H71 . 34445 1 37 . 1 . 1 5 5 DT H72 H 1 1.414 0.002 . 1 . . 1342 . A 5 DT H72 . 34445 1 38 . 1 . 1 5 5 DT H73 H 1 1.414 0.002 . 1 . . 1342 . A 5 DT H73 . 34445 1 39 . 1 . 1 5 5 DT C6 C 13 139.591 . . 1 . . 1436 . A 5 DT C6 . 34445 1 40 . 1 . 1 6 6 DG H1 H 1 11.308 0.003 . 1 . . 1452 . A 6 DG H1 . 34445 1 41 . 1 . 1 6 6 DG H1' H 1 5.878 0.001 . 1 . . 1382 . A 6 DG H1' . 34445 1 42 . 1 . 1 6 6 DG H2' H 1 2.785 0.001 . 1 . . 1384 . A 6 DG H2' . 34445 1 43 . 1 . 1 6 6 DG H2'' H 1 2.894 0.003 . 1 . . 1383 . A 6 DG H2'' . 34445 1 44 . 1 . 1 6 6 DG H3' H 1 4.966 0.003 . 1 . . 1478 . A 6 DG H3' . 34445 1 45 . 1 . 1 6 6 DG H8 H 1 8.036 0.001 . 1 . . 1381 . A 6 DG H8 . 34445 1 46 . 1 . 1 6 6 DG C8 C 13 138.874 . . 1 . . 1423 . A 6 DG C8 . 34445 1 47 . 1 . 1 7 7 DG H1 H 1 11.687 0.006 . 1 . . 1453 . A 7 DG H1 . 34445 1 48 . 1 . 1 7 7 DG H1' H 1 6.092 0.002 . 1 . . 1379 . A 7 DG H1' . 34445 1 49 . 1 . 1 7 7 DG H2' H 1 2.662 0.002 . 1 . . 1377 . A 7 DG H2' . 34445 1 50 . 1 . 1 7 7 DG H2'' H 1 2.864 0.002 . 1 . . 1378 . A 7 DG H2'' . 34445 1 51 . 1 . 1 7 7 DG H3' H 1 5.042 0.002 . 1 . . 1479 . A 7 DG H3' . 34445 1 52 . 1 . 1 7 7 DG H8 H 1 7.937 0.001 . 1 . . 1380 . A 7 DG H8 . 34445 1 53 . 1 . 1 7 7 DG C8 C 13 137.329 . . 1 . . 1425 . A 7 DG C8 . 34445 1 54 . 1 . 1 8 8 DG H1 H 1 11.275 0.006 . 1 . . 1454 . A 8 DG H1 . 34445 1 55 . 1 . 1 8 8 DG H1' H 1 5.976 0.006 . 1 . . 1375 . A 8 DG H1' . 34445 1 56 . 1 . 1 8 8 DG H2' H 1 1.901 0.002 . 1 . . 1374 . A 8 DG H2' . 34445 1 57 . 1 . 1 8 8 DG H2'' H 1 2.409 0.002 . 1 . . 1376 . A 8 DG H2'' . 34445 1 58 . 1 . 1 8 8 DG H3' H 1 4.934 0.002 . 1 . . 1480 . A 8 DG H3' . 34445 1 59 . 1 . 1 8 8 DG H8 H 1 7.386 0.002 . 1 . . 1373 . A 8 DG H8 . 34445 1 60 . 1 . 1 8 8 DG C8 C 13 137.204 . . 1 . . 1430 . A 8 DG C8 . 34445 1 61 . 1 . 1 9 9 DA H1' H 1 6.336 0.003 . 1 . . 1386 . A 9 DA H1' . 34445 1 62 . 1 . 1 9 9 DA H2' H 1 2.830 0.004 . 1 . . 1388 . A 9 DA H2' . 34445 1 63 . 1 . 1 9 9 DA H2'' H 1 2.696 0.003 . 1 . . 1387 . A 9 DA H2'' . 34445 1 64 . 1 . 1 9 9 DA H3' H 1 5.097 0.0 . 1 . . 1481 . A 9 DA H3' . 34445 1 65 . 1 . 1 9 9 DA H8 H 1 8.373 0.001 . 1 . . 1385 . A 9 DA H8 . 34445 1 66 . 1 . 1 9 9 DA C8 C 13 142.811 . . 1 . . 1449 . A 9 DA C8 . 34445 1 67 . 1 . 1 10 10 DC H1' H 1 5.839 0.003 . 1 . . 1402 . A 10 DC H1' . 34445 1 68 . 1 . 1 10 10 DC H2' H 1 2.111 . . 1 . . 1504 . A 10 DC H2' . 34445 1 69 . 1 . 1 10 10 DC H2'' H 1 1.642 0.0 . 1 . . 1401 . A 10 DC H2'' . 34445 1 70 . 1 . 1 10 10 DC H5 H 1 5.859 . . 1 . . 1400 . A 10 DC H5 . 34445 1 71 . 1 . 1 10 10 DC H6 H 1 7.493 0.001 . 1 . . 1399 . A 10 DC H6 . 34445 1 72 . 1 . 1 10 10 DC C6 C 13 143.338 . . 1 . . 1419 . A 10 DC C6 . 34445 1 73 . 1 . 1 11 11 DA H1' H 1 5.763 0.005 . 1 . . 1405 . A 11 DA H1' . 34445 1 74 . 1 . 1 11 11 DA H2' H 1 2.395 0.001 . 1 . . 1406 . A 11 DA H2' . 34445 1 75 . 1 . 1 11 11 DA H3' H 1 4.623 0.003 . 1 . . 1482 . A 11 DA H3' . 34445 1 76 . 1 . 1 11 11 DA H8 H 1 7.854 0.002 . 1 . . 1403 . A 11 DA H8 . 34445 1 77 . 1 . 1 11 11 DA C8 C 13 141.434 . . 1 . . 1448 . A 11 DA C8 . 34445 1 78 . 1 . 1 12 12 DC H1' H 1 5.698 0.002 . 1 . . 1396 . A 12 DC H1' . 34445 1 79 . 1 . 1 12 12 DC H2' H 1 2.102 0.006 . 1 . . 1397 . A 12 DC H2' . 34445 1 80 . 1 . 1 12 12 DC H2'' H 1 2.157 0.005 . 1 . . 1398 . A 12 DC H2'' . 34445 1 81 . 1 . 1 12 12 DC H5 H 1 5.497 0.003 . 1 . . 1395 . A 12 DC H5 . 34445 1 82 . 1 . 1 12 12 DC H6 H 1 7.276 0.001 . 1 . . 1394 . A 12 DC H6 . 34445 1 83 . 1 . 1 12 12 DC C6 C 13 143.467 . . 1 . . 1420 . A 12 DC C6 . 34445 1 84 . 1 . 1 13 13 DA H1' H 1 5.936 0.001 . 1 . . 1416 . A 13 DA H1' . 34445 1 85 . 1 . 1 13 13 DA H2 H 1 7.739 0.003 . 1 . . 1498 . A 13 DA H2 . 34445 1 86 . 1 . 1 13 13 DA H2' H 1 2.962 0.001 . 2 . . 1417 . A 13 DA H2' . 34445 1 87 . 1 . 1 13 13 DA H2'' H 1 2.044 0.002 . 2 . . 1489 . A 13 DA H2'' . 34445 1 88 . 1 . 1 13 13 DA H3' H 1 4.873 0.001 . 1 . . 1491 . A 13 DA H3' . 34445 1 89 . 1 . 1 13 13 DA H8 H 1 7.796 0.001 . 1 . . 1415 . A 13 DA H8 . 34445 1 90 . 1 . 1 13 13 DA H61 H 1 3.958 0.004 . 1 . . 1505 . A 13 DA H61 . 34445 1 91 . 1 . 1 13 13 DA H62 H 1 8.125 0.001 . 1 . . 1494 . A 13 DA H62 . 34445 1 92 . 1 . 1 13 13 DA C2 C 13 154.187 . . 1 . . 1497 . A 13 DA C2 . 34445 1 93 . 1 . 1 13 13 DA C8 C 13 140.858 . . 1 . . 1493 . A 13 DA C8 . 34445 1 94 . 1 . 1 14 14 GF2 H1' H 1 5.697 0.007 . 1 . . 1432 . A 14 GF2 H1' . 34445 1 95 . 1 . 1 14 14 GF2 H2' H 1 6.297 0.002 . 1 . . 1466 . A 14 GF2 H2' . 34445 1 96 . 1 . 1 14 14 GF2 H3' H 1 4.965 0.002 . 1 . . 1467 . A 14 GF2 H3' . 34445 1 97 . 1 . 1 14 14 GF2 H8 H 1 6.821 0.003 . 1 . . 1431 . A 14 GF2 H8 . 34445 1 98 . 1 . 1 14 14 GF2 C8 C 13 141.685 . . 1 . . 1433 . A 14 GF2 C8 . 34445 1 99 . 1 . 1 14 14 GF2 F F 19 -127.831 . . 1 . . 1496 . A 14 GF2 F . 34445 1 100 . 1 . 1 14 14 GF2 HN1 H 1 10.792 0.003 . 1 . . 1458 . A 14 GF2 HN1 . 34445 1 101 . 1 . 1 15 15 GFL H1' H 1 6.263 0.002 . 1 . . 1359 . A 15 GFL H1' . 34445 1 102 . 1 . 1 15 15 GFL H2' H 1 5.405 0.001 . 1 . . 1347 . A 15 GFL H2' . 34445 1 103 . 1 . 1 15 15 GFL H3' H 1 4.698 0.003 . 1 . . 1437 . A 15 GFL H3' . 34445 1 104 . 1 . 1 15 15 GFL H8 H 1 7.851 0.001 . 1 . . 1360 . A 15 GFL H8 . 34445 1 105 . 1 . 1 15 15 GFL C8 C 13 137.995 . . 1 . . 1447 . A 15 GFL C8 . 34445 1 106 . 1 . 1 15 15 GFL F F 19 -116.235 0.001 . 1 . . 1495 . A 15 GFL F . 34445 1 107 . 1 . 1 15 15 GFL HN1 H 1 11.895 0.0 . 1 . . 1450 . A 15 GFL HN1 . 34445 1 108 . 1 . 1 16 16 DG H1 H 1 11.574 0.002 . 1 . . 1451 . A 16 DG H1 . 34445 1 109 . 1 . 1 16 16 DG H1' H 1 6.069 0.002 . 1 . . 1348 . A 16 DG H1' . 34445 1 110 . 1 . 1 16 16 DG H2' H 1 2.840 0.002 . 1 . . 1445 . A 16 DG H2' . 34445 1 111 . 1 . 1 16 16 DG H2'' H 1 2.722 0.001 . 1 . . 1444 . A 16 DG H2'' . 34445 1 112 . 1 . 1 16 16 DG H3' H 1 5.063 0.001 . 1 . . 1483 . A 16 DG H3' . 34445 1 113 . 1 . 1 16 16 DG H8 H 1 7.881 0.002 . 1 . . 1346 . A 16 DG H8 . 34445 1 114 . 1 . 1 16 16 DG H21 H 1 9.401 0.001 . 1 . . 1502 . A 16 DG H21 . 34445 1 115 . 1 . 1 16 16 DG H22 H 1 6.937 0.003 . 1 . . 1503 . A 16 DG H22 . 34445 1 116 . 1 . 1 16 16 DG C8 C 13 139.961 . . 1 . . 1426 . A 16 DG C8 . 34445 1 117 . 1 . 1 17 17 DG H1 H 1 11.253 0.002 . 1 . . 1455 . A 17 DG H1 . 34445 1 118 . 1 . 1 17 17 DG H1' H 1 6.250 0.003 . 1 . . 1439 . A 17 DG H1' . 34445 1 119 . 1 . 1 17 17 DG H2' H 1 2.669 0.005 . 1 . . 1441 . A 17 DG H2' . 34445 1 120 . 1 . 1 17 17 DG H2'' H 1 2.539 0.002 . 1 . . 1440 . A 17 DG H2'' . 34445 1 121 . 1 . 1 17 17 DG H3' H 1 4.981 . . 1 . . 1484 . A 17 DG H3' . 34445 1 122 . 1 . 1 17 17 DG H8 H 1 7.841 0.001 . 1 . . 1438 . A 17 DG H8 . 34445 1 123 . 1 . 1 17 17 DG C8 C 13 138.171 . . 1 . . 1492 . A 17 DG C8 . 34445 1 124 . 1 . 1 18 18 DA H1' H 1 6.543 0.002 . 1 . . 1356 . A 18 DA H1' . 34445 1 125 . 1 . 1 18 18 DA H2 H 1 8.363 0.002 . 1 . . 1499 . A 18 DA H2 . 34445 1 126 . 1 . 1 18 18 DA H2' H 1 3.055 0.001 . 1 . . 1358 . A 18 DA H2' . 34445 1 127 . 1 . 1 18 18 DA H2'' H 1 2.935 0.001 . 1 . . 1357 . A 18 DA H2'' . 34445 1 128 . 1 . 1 18 18 DA H8 H 1 8.580 0.002 . 1 . . 1355 . A 18 DA H8 . 34445 1 129 . 1 . 1 18 18 DA C2 C 13 155.710 . . 1 . . 1500 . A 18 DA C2 . 34445 1 130 . 1 . 1 18 18 DA C8 C 13 143.138 . . 1 . . 1421 . A 18 DA C8 . 34445 1 131 . 1 . 1 19 19 DC H1' H 1 6.379 0.001 . 1 . . 1391 . A 19 DC H1' . 34445 1 132 . 1 . 1 19 19 DC H2' H 1 2.442 0.005 . 1 . . 1392 . A 19 DC H2' . 34445 1 133 . 1 . 1 19 19 DC H2'' H 1 2.663 0.001 . 1 . . 1393 . A 19 DC H2'' . 34445 1 134 . 1 . 1 19 19 DC H6 H 1 7.947 0.002 . 1 . . 1389 . A 19 DC H6 . 34445 1 135 . 1 . 1 19 19 DC C6 C 13 144.955 . . 1 . . 1418 . A 19 DC C6 . 34445 1 136 . 1 . 1 20 20 DG H1 H 1 11.522 0.001 . 1 . . 1459 . A 20 DG H1 . 34445 1 137 . 1 . 1 20 20 DG H1' H 1 6.066 0.004 . 1 . . 1443 . A 20 DG H1' . 34445 1 138 . 1 . 1 20 20 DG H2' H 1 2.389 0.003 . 1 . . 1349 . A 20 DG H2' . 34445 1 139 . 1 . 1 20 20 DG H2'' H 1 2.856 0.002 . 1 . . 1350 . A 20 DG H2'' . 34445 1 140 . 1 . 1 20 20 DG H3' H 1 4.785 0.003 . 1 . . 1486 . A 20 DG H3' . 34445 1 141 . 1 . 1 20 20 DG H8 H 1 7.878 0.002 . 1 . . 1442 . A 20 DG H8 . 34445 1 142 . 1 . 1 20 20 DG C8 C 13 138.500 . . 1 . . 1446 . A 20 DG C8 . 34445 1 143 . 1 . 1 21 21 DG H1 H 1 11.477 0.003 . 1 . . 1460 . A 21 DG H1 . 34445 1 144 . 1 . 1 21 21 DG H1' H 1 6.187 0.001 . 1 . . 1352 . A 21 DG H1' . 34445 1 145 . 1 . 1 21 21 DG H2' H 1 2.860 0.004 . 1 . . 1354 . A 21 DG H2' . 34445 1 146 . 1 . 1 21 21 DG H2'' H 1 2.908 0.002 . 1 . . 1353 . A 21 DG H2'' . 34445 1 147 . 1 . 1 21 21 DG H3' H 1 5.082 0.002 . 1 . . 1487 . A 21 DG H3' . 34445 1 148 . 1 . 1 21 21 DG H8 H 1 7.997 0.001 . 1 . . 1351 . A 21 DG H8 . 34445 1 149 . 1 . 1 21 21 DG C8 C 13 138.073 . . 1 . . 1424 . A 21 DG C8 . 34445 1 150 . 1 . 1 22 22 DG H1 H 1 11.394 0.003 . 1 . . 1461 . A 22 DG H1 . 34445 1 151 . 1 . 1 22 22 DG H1' H 1 6.418 0.003 . 1 . . 1370 . A 22 DG H1' . 34445 1 152 . 1 . 1 22 22 DG H2' H 1 2.639 . . 1 . . 1372 . A 22 DG H2' . 34445 1 153 . 1 . 1 22 22 DG H2'' H 1 2.504 0.002 . 1 . . 1371 . A 22 DG H2'' . 34445 1 154 . 1 . 1 22 22 DG H3' H 1 4.745 0.003 . 1 . . 1488 . A 22 DG H3' . 34445 1 155 . 1 . 1 22 22 DG H8 H 1 7.780 0.001 . 1 . . 1369 . A 22 DG H8 . 34445 1 156 . 1 . 1 22 22 DG C8 C 13 137.930 . . 1 . . 1428 . A 22 DG C8 . 34445 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 34445 _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 . _Spectral_peak_list.Chem_shift_reference_label . _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 7.18733 1.41692 5ThyH6 5ThyH7* 1.16872e+10 2 7.18865 5.51660 5ThyH6 5ThyH1' 5.14632e+09 3 5.51182 2.16005 5ThyH1' 5ThyH2' 2.21720e+09 4 5.51446 2.34748 5ThyH1' 5ThyH2'' 4.15627e+09 5 7.18733 2.15741 5ThyH6 5ThyH2' 9.72659e+09 6 7.18733 2.34484 5ThyH6 5ThyH2'' 4.88716e+09 7 7.88239 5.40552 16GuaH8 15GFLH2' -4.69828e+08 8 7.88321 6.06684 (20Gua/16Gua)H8 (16Gua/20Gua)H1' 3.40309e+09 9 6.06377 2.39382 20GuaH1' 20GuaH2' 1.98248e+09 10 7.87850 2.38979 20GuaH8 20GuaH2' 5.29933e+09 11 6.06477 2.85456 16GuaH1' 20GuaH2'' 3.71890e+09 12 7.87677 2.85498 20GuaH8 20GuaH2'' 5.11560e+09 13 7.99650 6.06619 21GuaH8 20GuaH1' 2.65061e+09 14 7.99650 6.18520 21GuaH8 21GuaH1' 1.56066e+09 15 6.18650 2.90888 21GuaH1' 21GuaH2'' 3.44471e+09 16 6.18650 2.86462 21GuaH1' 21GuaH2' 1.79832e+09 17 7.99650 2.85858 21GuaH8 (20Gua/21Gua)H2'* 9.02382e+09 18 7.99851 2.90486 21GuaH8 21GuaH2'' 5.79473e+09 19 7.99952 2.38577 21GuaH8 20GuaH2' 3.56984e+09 20 8.57966 6.54233 18AdeH8 18AdeH1' 5.66542e+09 21 6.54313 2.93575 18AdeH1' 18AdeH2'' 3.40328e+09 22 6.54313 3.05590 18AdeH1' 18AdeH2' 2.05099e+09 23 8.57966 2.93352 18AdeH8 18AdeH2'' 4.18485e+09 24 8.57966 3.05368 18AdeH8 18AdeH2' 7.07358e+09 25 6.26353 5.40657 15GFLH1' 15GFLH2' -4.92206e+07 27 7.88250 6.25998 16GuaH8 15GFLH1' 1.24786e+09 28 7.85118 5.40614 15GFLH8 15GFLH2' -9.12026e+07 29 5.87663 1.41116 4AdeH1' 5ThyH7* 1.23136e+09 30 8.01406 5.87715 4AdeH8 4AdeH1' 2.97203e+09 31 5.87500 2.40608 4AdeH1' 4AdeH2' 3.27393e+09 32 5.87500 2.31490 4AdeH1' 4AdeH2'' 4.69590e+09 33 8.01406 2.31815 4AdeH8 4AdeH2'' 5.54992e+09 34 8.01569 2.40283 4AdeH8 4AdeH2' 8.35109e+09 35 8.01406 5.40700 4AdeH8 3GuaH1' 1.27569e+09 36 7.80347 5.40700 3GuaH8 3GuaH1' 2.79908e+09 37 5.40929 2.24976 3GuaH1' 3GuaH2' 1.95172e+09 38 5.40767 2.34421 3GuaH1' 3GuaH2'' 3.50979e+09 39 7.80511 2.24325 3GuaH8 3GuaH2' 4.77333e+09 40 7.80511 2.34421 3GuaH8 3GuaH2'' 3.96997e+09 41 8.01406 2.24651 4AdeH8 3GuaH2' 2.07305e+09 42 8.01569 2.34746 4AdeH8 3GuaH2'' 2.42380e+09 43 7.77899 6.41667 22GuaH8 22GuaH1' 1.67932e+09 44 6.41642 2.50541 22GuaH1' 22GuaH2'' 4.06825e+09 45 6.41805 2.63894 22GuaH1' 22GuaH2' 2.32807e+09 46 7.78062 2.63894 22GuaH8 22GuaH2' 7.33561e+09 47 7.78062 2.50216 22GuaH8 22GuaH2'' 6.18865e+09 48 7.77899 2.90924 22GuaH8 21GuaH2'' 6.72511e+09 50 7.77899 6.18813 22GuaH8 21GuaH1' 2.90599e+09 51 7.38462 1.89999 8GuaH8 8GuaH2' 6.84102e+09 52 5.97228 1.90312 8GuaH1' 8GuaH2' 1.78866e+09 53 5.97540 2.40960 8GuaH1' 8GuaH2'' 3.74892e+09 54 7.38619 2.40647 8GuaH8 8GuaH2'' 4.08635e+09 55 7.38776 5.97718 8GuaH8 8GuaH1' 1.61740e+09 56 7.38677 2.66228 8GuaH8 7GuaH2' 2.82424e+09 57 7.38677 2.86399 8GuaH8 7GuaH2'' 5.20413e+09 58 6.09346 2.65944 7GuaH1' 7GuaH2' 2.64606e+09 59 6.09346 2.86115 7GuaH1' 7GuaH2'' 3.44781e+09 60 7.93649 6.09554 7GuaH8 7GuaH1' 6.43887e+09 61 7.93649 2.86683 7GuaH8 7GuaH2'' 4.60149e+09 62 7.93649 2.66228 7GuaH8 7GuaH2' 9.18501e+09 63 8.03450 5.87963 6GuaH8 6GuaH1' 1.70615e+09 64 5.87613 2.89240 6GuaH1' 6GuaH2'' 3.45101e+09 65 5.87755 2.78728 6GuaH1' 6GuaH2' 1.99894e+09 66 8.03592 2.78444 6GuaH8 6GuaH2' 9.61535e+09 67 8.03876 2.89240 6GuaH8 6GuaH2'' 6.48107e+09 68 7.93649 2.89808 7GuaH8 6GuaH2'' 5.94397e+09 69 7.93649 2.78444 7GuaH8 6GuaH2' 2.36760e+09 70 7.93649 5.87963 7GuaH8 6GuaH1' 4.65183e+09 71 8.37202 6.33412 9AdeH8 9AdeH1' 9.59671e+08 72 6.33346 2.69827 9AdeH1' 9AdeH2'' 1.85565e+09 73 6.33485 2.82613 9AdeH1' 9AdeH2' 9.02644e+08 74 8.37202 2.69549 9AdeH8 9AdeH2'' 3.24720e+09 75 8.37341 2.83447 9AdeH8 9AdeH2' 5.98877e+09 76 8.37380 1.89884 9AdeH8 8GuaH2' 1.03026e+09 77 8.37380 2.41119 9AdeH8 8GuaH2'' 1.93007e+09 79 7.94671 6.38068 19CytH6 19CytH1' 3.16219e+09 80 6.37866 2.43681 19CytH1' 19CytH2' 8.82415e+08 81 6.37866 2.66416 19CytH1' 19CytH2'' 6.01693e+09 82 7.94831 2.44642 19CytH6 19CytH2' 2.68884e+09 83 7.94991 2.66096 19CytH6 7GuaH2' 3.52363e+09 84 7.27626 5.50014 12CytH6 12CytH5 5.50449e+09 85 7.27626 5.69893 12CytH6 12CytH1' 1.68979e+09 86 5.69883 2.11038 12CytH1' 12CytH2' 1.54726e+09 87 5.69986 2.16366 12CytH1' 12CytH2'' 3.22848e+09 88 7.27626 2.10218 12CytH6 12CytH2' 3.52511e+09 89 7.27626 2.15342 12CytH6 12CytH2'' 3.89519e+09 90 7.49350 5.85878 10CytH6 10CytH5 5.71298e+09 91 5.83664 1.64217 10CytH1' 10CytH2'' 2.70361e+09 92 7.49299 1.64217 10CytH6 10CytH2'' 1.44901e+09 93 7.49299 5.83593 10CytH6 10CytH1' 3.55875e+09 94 7.85421 1.64217 11AdeH8 10CytH2'' 7.04827e+08 95 7.85334 5.76496 11AdeH8 11AdeH1' 2.43242e+09 96 5.76584 2.39393 11AdeH1' 11AdeH2'a 6.87252e+09 97 7.85470 2.39665 11AdeH8 11AdeH2'a 6.03276e+09 98 7.17621 6.01107 1GuaH8 1GuaH1' 1.65147e+10 99 6.01394 2.61096 1GuaH1' 1GuaH2' 2.32294e+09 100 6.01243 2.88167 1GuaH1' 1GuaH2'' 2.45620e+09 101 7.17771 2.61096 1GuaH8 1GuaH2' 1.06971e+09 102 7.17922 2.88167 1GuaH8 1GuaH2'' 1.72792e+09 103 7.57324 5.94189 2GuaH8 2GuaH1' 1.54167e+10 104 5.94626 2.34327 2GuaH1' 2GuaH2'a 3.90920e+09 105 5.94476 2.47260 2GuaH1' 2GuaH2'b 3.19576e+09 106 7.57475 2.34627 2GuaH8 2GuaH2'a 2.27362e+09 107 7.57776 2.45756 2GuaH8 2GuaH2'b 2.69506e+09 108 7.79628 5.93618 13AdeH8 13AdeH1' 3.31907e+09 109 5.93709 2.96311 13AdeH1' 13AdeH2'b 3.83221e+09 110 7.79628 2.96056 13AdeH8 13AdeH2'b 3.07088e+09 112 6.81862 5.69342 14Gf2H8 14Gf2H1' 9.31103e+09 113 6.26267 4.69920 15GFLH1' 15GFLH3' 4.28070e+08 114 7.84172 6.25426 17GuaH8 17GuaH1' 1.89774e+09 115 6.25142 2.54086 17GuaH1' 17GuaH2'' 3.38892e+09 116 6.24967 2.67046 17GuaH1' 17GuaH2' 2.01144e+09 117 7.83920 2.53736 17GuaH8 17GuaH2'' 6.00261e+09 118 7.84095 2.66345 17GuaH8 17GuaH2' 8.43815e+09 119 6.07182 2.72322 16GuaH1' 16GuaH2'' 2.46503e+09 120 7.88186 2.72322 16GuaH8 16GuaH2'' 2.98258e+09 121 7.84140 2.72004 17GuaH8 16GuaH2'' 5.04577e+09 122 7.88393 2.83781 16GuaH8 16GuaH2' 5.14148e+09 123 6.07023 2.84063 16GuaH1' 16GuaH2' 2.42181e+09 124 7.84140 2.84221 17GuaH8 16GuaH2' 2.55867e+09 126 8.03524 5.50977 6GuaH8 5ThyH1' 9.57298e+08 127 8.03590 2.15775 6GuaH8 5ThyH2' 1.13870e+09 128 8.03788 2.34726 6GuaH8 5ThyH2'' 1.10374e+09 129 7.84101 6.07113 17GuaH8 20GuaH1' 2.05477e+09 130 7.87820 6.06827 20GuaH8 20GuaH1' 3.40309e+09 131 7.93572 7.38353 7GuaH8 8GuaH8 9.24069e+08 132 8.03563 7.18798 6GuaH8 5ThyH6 5.48889e+08 133 8.37579 7.38452 9AdeH8 8GuaH8 6.12168e+08 134 7.78170 7.99694 22GuaH8 21GuaH8 9.49463e+08 136 11.89505 11.57485 15GFLHn1 16GuaH1 8.11306e+08 137 11.30718 11.68319 6GuaH1 7GuaH1 1.17355e+09 138 11.27308 11.68319 8GuaH1 7GuaH1 1.10849e+09 139 11.57403 11.24981 16GuaH1 17GuaH1 9.00562e+08 140 11.43158 11.18962 1GuaH1 2GuaH1 4.95160e+08 141 11.43008 10.79236 1GuaH1 14Gf2Hn1 3.82925e+08 142 11.30969 11.52268 6GuaH1 20GuaH1 3.75004e+08 143 7.78006 11.25423 22GuaH8 17GuaH1 4.20150e+08 144 7.99675 11.25423 21GuaH8 17GuaH1 4.01522e+08 145 7.99675 11.57525 21GuaH8 16GuaH1 5.37294e+08 146 7.38681 11.39548 8GuaH8 22GuaH1 3.37223e+08 147 7.93576 11.39548 7GuaH8 22GuaH1 3.40746e+08 148 7.93736 11.47252 7GuaH8 21GuaH1 4.18468e+08 149 8.03528 11.47894 6GuaH8 21GuaH1 4.62736e+08 150 8.03688 11.52067 6GuaH8 20GuaH1 3.63766e+08 151 7.87842 11.89454 20GuaH8 15GFLHn1 5.98482e+08 152 7.87611 11.57095 20GuaH8 16GuaH1 3.03347e+08 153 7.57101 11.30283 2GuaH8 6GuaH1 4.26870e+08 154 7.79522 10.79433 13AdeH8 14Gf2Hn1 3.64632e+08 155 7.85163 11.19696 15GFLH8 2GuaH1 3.43053e+08 156 11.48029 11.38793 21GuaH1 22GuaH1 2.64975e+08 157 7.17841 11.68454 1GuaH8 7GuaH1 6.29431e+08 158 8.12482 11.26836 13AdeH6b 8GuaH1 5.93877e+08 160 6.81703 11.27683 14Gf2H8 8GuaH1 2.28308e+08 161 11.26994 10.78865 8GuaH1 14Gf2Hn1 3.15570e+08 162 7.87771 11.43006 16GuaH8 1GuaH1 3.61176e+08 163 7.84884 11.42043 15GFLH8 1GuaH1 3.14399e+08 165 10.79422 5.69142 14Gf2Hn1 12CytH1' 4.58002e+08 166 11.19030 5.40459 2GuaH1 3GuaH1' 6.71271e+08 168 11.39582 5.69591 22GuaH1 12CytH1' 4.36224e+08 169 11.25415 5.69990 17GuaH1 12CytH1' 3.52466e+08 171 11.43096 4.10220 1GuaH1 1GuaH2a 3.13691e+09 172 11.19452 2.61089 2GuaH1 1GuaH2' 4.16504e+08 173 11.19028 2.87781 2GuaH1 1GuaH2'' 3.82887e+08 174 11.39789 2.67444 22GuaH1 17GuaH2' 2.90535e+08 175 11.52186 1.41533 20GuaH1 5ThyH7* 8.37394e+08 176 10.79494 2.15173 14Gf2Hn1 12CytH2'' 7.91473e+08 177 8.51047 11.43149 1GuaH2b 1GuaH1 1.88120e+09 178 8.57763 2.38772 18AdeH8 20GuaH2' 4.48399e+08 179 7.78113 1.41441 4AdeH2 5ThyH7* 8.34971e+08 180 8.01418 1.41059 4AdeH8 5ThyH7* 6.06051e+08 181 8.51113 4.10383 1GuaH2b 1GuaH2a 2.82615e+09 182 7.27386 11.24900 12CytH6 17GuaH1 3.45987e+08 183 7.17884 11.28638 1GuaH8 8GuaH1 2.88968e+08 184 7.57136 11.69758 2GuaH8 7GuaH1 2.85699e+08 185 11.25441 5.49483 17GuaH1 12CytH5 3.22180e+08 188 6.29973 4.96749 14Gf2H2' 14Gf2H3' 5.32460e+07 190 5.70572 6.29605 14Gf2H1' 14Gf2H2' -3.62926e+07 196 6.82555 6.29652 14Gf2H8 14Gf2H2' -2.17180e+07 197 6.01006 4.93936 1GuaH1' 1GuaH3' 1.08121e+09 198 7.17698 4.94591 1GuaH8 1GuaH3' 6.45463e+08 199 5.94133 4.97864 2GuaH1' 2GuaH3' 1.22740e+09 200 7.57402 4.98191 2GuaH8 2GuaH3' 6.49542e+08 202 5.41028 4.57933 3GuaH1' 3GuaH3' 6.49201e+08 203 7.80288 4.58260 3GuaH8 3GuaH3' 1.66708e+09 204 8.01453 4.57933 4AdeH8 3GuaH3' 2.10614e+09 205 5.87341 4.71025 4AdeH1' 4AdeH3' 8.94768e+08 206 8.01289 4.70698 4AdeH8 4AdeH3' 1.85719e+09 207 5.51174 4.59897 5ThyH1' 5ThyH3' 8.30835e+08 208 7.18682 4.59897 5ThyH6 5ThyH3' 5.76449e+09 209 7.18846 4.71025 5ThyH6 4AdeH3' 3.62569e+08 211 5.87832 4.96882 6GuaH1' 6GuaH3' 9.71527e+08 212 8.03586 4.59897 6GuaH8 5ThyH3' 3.30923e+08 213 8.03586 4.96228 6GuaH8 6GuaH3' 2.31468e+09 214 7.93742 4.96555 7GuaH8 6GuaH3' 7.19129e+08 215 6.08862 5.04083 7GuaH1' 7GuaH3' 1.16099e+09 216 7.94070 5.04410 7GuaH8 7GuaH3' 2.67354e+09 217 7.38616 5.04083 8GuaH8 7GuaH3' 1.14857e+09 218 5.98388 4.93609 8GuaH1' 8GuaH3' 1.10280e+09 219 7.38616 4.93282 8GuaH8 8GuaH3' 1.90764e+09 220 8.37301 4.93249 9AdeH8 8GuaH3' 7.09459e+08 221 6.34048 5.09745 9AdeH1' 9AdeH3' 3.53673e+08 222 8.37498 5.09745 9AdeH8 9AdeH3' 1.53804e+09 223 7.85250 4.69550 15GFLH8 15GFLH3' 1.03233e+09 224 5.76747 4.62511 11AdeH1' 11AdeH3' 9.73979e+08 225 7.85250 4.62009 11AdeH8 11AdeH3' 5.52426e+09 226 6.06798 5.06225 16GuaH1' 16GuaH3' 8.91392e+08 227 7.88136 5.06526 16GuaH8 16GuaH3' 1.55358e+09 228 7.84053 5.06225 17GuaH8 16GuaH3' 7.41687e+08 229 6.24445 4.98080 17GuaH1' 17GuaH3' 2.12651e+09 230 7.83902 4.98080 17GuaH8 17GuaH3' 2.17264e+09 231 6.07008 4.78530 20GuaH1' 20GuaH3' 4.33128e+08 232 7.87867 4.78762 20GuaH8 20GuaH3' 6.20763e+08 233 7.99711 4.78067 21GuaH8 20GuaH3' 6.46861e+08 234 6.18823 5.07951 21GuaH1' 21GuaH3' 8.81693e+08 235 7.99595 5.08183 21GuaH8 21GuaH3' 1.92308e+09 236 7.77880 5.08414 22GuaH8 21GuaH3' 1.39959e+09 237 6.42278 4.74823 22GuaH1' 22GuaH3' 5.00785e+08 238 7.77880 4.74128 22GuaH8 22GuaH3' 7.86015e+08 239 7.88080 8.51581 16GuaH8 1GuaH2b 8.89731e+08 240 7.88080 4.10351 16GuaH8 1GuaH2a 8.47898e+08 241 8.51063 6.29395 1GuaH2b 14Gf2H2' -8.94679e+07 242 8.50784 7.87583 1GuaH2b 16GuaH8 4.80024e+08 243 6.29619 8.51914 14Gf2H2' 1GuaH2b -1.48338e+08 244 7.88169 6.29641 16GuaH8 14Gf2H2' 3.69825e+08 245 8.58205 6.25161 18AdeH8 17GuaH1' 4.07798e+08 246 7.94394 3.05458 19CytH6 18AdeH2' 3.81046e+08 247 8.37237 5.97827 9AdeH8 8GuaH1' 4.10326e+08 248 7.79793 2.09459 13AdeH8 12CytH2' 1.04769e+09 249 7.79793 2.15910 13AdeH8 12CytH2'' 1.04730e+09 250 5.93442 2.04124 13AdeH1' 13AdeH2'a 9.17286e+08 251 7.79669 2.04620 13AdeH8 13AdeH2'a 2.71194e+09 252 7.85376 5.84265 11AdeH8 10CytH1' 3.37561e+08 253 7.27715 2.39359 12CytH6 11AdeH2'a 3.39402e+08 254 7.49427 2.68763 10CytH6 9AdeH2'' 3.50227e+08 257 6.05779 1.41577 20GuaH1' 5ThyH7* 4.78507e+08 258 5.93623 4.87163 13AdeH1' 13AdeH3' 1.12803e+09 259 7.79503 4.87378 13AdeH8 13AdeH3' 2.27617e+09 260 7.38813 6.09055 8GuaH8 7GuaH1' 2.80940e+09 261 8.12585 11.39246 13AdeH6b 22GuaH1 3.26546e+08 262 8.12609 7.79458 13AdeH6b 13AdeH8 4.42738e+08 263 8.12281 5.70010 13AdeH6b 12CytH1' 5.44954e+08 264 8.12342 5.75573 13AdeH6b 11AdeH1' 3.77301e+08 265 8.12402 3.95989 13AdeH6b 13AdeH6a 2.67162e+09 266 7.57204 7.17728 2GuaH8 1GuaH8 4.10995e+08 267 6.81651 7.17158 14Gf2H8 1GuaH8 3.85807e+08 268 7.18775 5.87613 5ThyH6 4AdeH1' 6.35441e+08 269 7.18775 2.32990 5ThyH6 4AdeH2'' 2.64893e+09 270 7.79596 5.69478 13AdeH8 12CytH1' 3.90598e+08 271 8.57692 4.78836 18AdeH8 20GuaH3' 3.37326e+08 272 7.73893 6.82418 13AdeH2 14Gf2H8 1.22954e+09 273 7.73942 5.68923 13AdeH2 14Gf2H1' 5.94014e+08 274 7.73747 5.93460 13AdeH2 13AdeH1' 4.12036e+08 276 8.36315 6.24930 18AdeH2 17GuaH1' 7.03815e+08 278 8.36530 6.54779 18AdeH2 18AdeH1' 2.40685e+08 279 7.74531 10.78297 13AdeH2 14Gf2Hn1 2.92299e+08 280 7.99512 6.94027 21GuaH8 16GuaH2a 4.28482e+08 281 7.99512 9.39985 21GuaH8 16GuaH2b 4.95465e+08 282 11.57665 6.93430 16GuaH1 16GuaH2a 1.25935e+09 283 11.57665 9.39985 16GuaH1 16GuaH2b 1.38378e+09 284 11.42741 8.51035 1GuaH1 1GuaH2b 3.76618e+09 285 7.84885 8.50438 15GFLH8 1GuaH2b 6.42266e+08 288 7.85122 3.95291 11AdeH8 13AdeH6a 3.64063e+09 292 8.12494 7.85945 13AdeH6b 11AdeH8 2.94419e+08 293 8.58181 7.99251 18AdeH8 21GuaH8 3.29035e+08 294 7.87680 9.40208 20GuaH8 16GuaH2b 2.98400e+08 295 7.27591 3.96075 12CytH6 13AdeH6a 7.01113e+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 . . 34445 1 2 . . H 1 H 1 . 16.6630 ppm . . . 4.78 . . 34445 1 stop_ save_