data_34403 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34403 _Entry.Title ; 2'-F-riboguanosine modified G-quadruplex with V-loop ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-05-21 _Entry.Accession_date 2019-05-21 _Entry.Last_release_date 2019-10-29 _Entry.Original_release_date 2019-10-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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' 34403 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. . . . 34403 2 K. Weisz K. . . . 34403 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34403 G-quadruplex . 34403 V-loop . 34403 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34403 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 22 34403 '19F chemical shifts' 2 34403 '1H chemical shifts' 125 34403 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 . . 2019-11-01 . original BMRB . 34403 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6RS3 . 34403 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34403 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/chem.201904044 _Citation.PubMed_ID 31609483 _Citation.Full_citation . _Citation.Title ; Sugar Puckering Drives G-Quadruplex Refolding: Implications for V-Shaped Loops. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 0947-6539 _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 . _Citation.Page_last . _Citation.Year 2019 _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. . . . 34403 1 2 J. Dickerhoff J. . . . 34403 1 3 K. Weisz K. . . . 34403 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34403 _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 . . . . . . 34403 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34403 _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 . 34403 1 2 . DG . 34403 1 3 . DG . 34403 1 4 . DA . 34403 1 5 . DT . 34403 1 6 . DG . 34403 1 7 . DG . 34403 1 8 . DG . 34403 1 9 . DA . 34403 1 10 . DC . 34403 1 11 . DA . 34403 1 12 . DC . 34403 1 13 . DA . 34403 1 14 . GF2 . 34403 1 15 . GF2 . 34403 1 16 . DG . 34403 1 17 . DG . 34403 1 18 . DA . 34403 1 19 . DC . 34403 1 20 . DG . 34403 1 21 . DG . 34403 1 22 . DG . 34403 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 34403 1 . DG 2 2 34403 1 . DG 3 3 34403 1 . DA 4 4 34403 1 . DT 5 5 34403 1 . DG 6 6 34403 1 . DG 7 7 34403 1 . DG 8 8 34403 1 . DA 9 9 34403 1 . DC 10 10 34403 1 . DA 11 11 34403 1 . DC 12 12 34403 1 . DA 13 13 34403 1 . GF2 14 14 34403 1 . GF2 15 15 34403 1 . DG 16 16 34403 1 . DG 17 17 34403 1 . DA 18 18 34403 1 . DC 19 19 34403 1 . DG 20 20 34403 1 . DG 21 21 34403 1 . DG 22 22 34403 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 34403 _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' . . . . . . . . . . . . . . . . . . . . 34403 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 34403 _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' . . . . . . . . . . . . . . . . 34403 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 34403 _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 34403 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 34403 GF2 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F SMILES CACTVS 3.370 34403 GF2 O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(F)C3O SMILES ACDLabs 12.01 34403 GF2 ZTDPJNQLNRZPCT-DXTOWSMRSA-N InChIKey InChI 1.03 34403 GF2 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.0 34403 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 34403 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 34403 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 34403 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 . 34403 GF2 P P P P . P . . N 0 . . . 1 no no . . . . 1.839 . 9.212 . 31.145 . 5.130 0.916 0.312 2 . 34403 GF2 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 4.432 . 0.666 . 32.495 . -5.558 0.676 0.446 3 . 34403 GF2 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 5.640 . 1.262 . 32.636 . -4.923 -0.404 0.982 4 . 34403 GF2 N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 6.684 . 0.481 . 32.716 . -5.652 -1.317 1.702 5 . 34403 GF2 N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 5.844 . 2.577 . 32.662 . -3.632 -0.597 0.828 6 . 34403 GF2 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 4.686 . 3.295 . 32.544 . -2.881 0.266 0.134 7 . 34403 GF2 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 3.409 . 2.793 . 32.413 . -3.476 1.395 -0.441 8 . 34403 GF2 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 3.243 . 1.360 . 32.390 . -4.867 1.588 -0.272 9 . 34403 GF2 O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 2.212 . 0.695 . 32.284 . -5.427 2.557 -0.756 10 . 34403 GF2 N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 2.485 . 3.843 . 32.312 . -2.497 2.086 -1.076 11 . 34403 GF2 C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 3.229 . 4.917 . 32.370 . -1.365 1.463 -0.928 12 . 34403 GF2 N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 4.572 . 4.667 . 32.522 . -1.553 0.332 -0.187 13 . 34403 GF2 C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 5.701 . 5.624 . 32.642 . -0.520 -0.635 0.194 14 . 34403 GF2 OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 2.201 . 10.350 . 30.259 . 6.264 -0.217 0.162 15 . 34403 GF2 C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 6.477 . 5.706 . 31.328 . -0.429 -1.766 -0.854 16 . 34403 GF2 OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . 0.707 . 8.338 . 30.744 . 5.092 1.742 -0.915 17 . 34403 GF2 C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . 5.744 . 6.833 . 30.589 . 1.081 -2.080 -0.937 18 . 34403 GF2 O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 6.512 . 7.413 . 29.545 . 1.334 -3.433 -0.551 19 . 34403 GF2 C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 5.516 . 7.774 . 31.781 . 1.724 -1.102 0.071 20 . 34403 GF2 O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 5.222 . 6.940 . 32.903 . 0.783 -0.012 0.179 21 . 34403 GF2 C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 4.428 . 8.835 . 31.553 . 3.066 -0.595 -0.461 22 . 34403 GF2 O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 3.141 . 8.272 . 31.330 . 3.698 0.215 0.532 23 . 34403 GF2 OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . 1.184 . 10.044 . 32.501 . 5.470 1.851 1.578 24 . 34403 GF2 HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 4.399 . -0.333 . 32.465 . -6.513 0.789 0.578 25 . 34403 GF2 HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 7.599 . 0.876 . 32.794 . -6.605 -1.188 1.824 26 . 34403 GF2 HN2A HN2A HN2A HN2A . H . . N 0 . . . 0 no no . . . . 6.568 . -0.512 . 32.699 . -5.213 -2.091 2.089 27 . 34403 GF2 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 2.823 . 5.915 . 32.304 . -0.419 1.791 -1.332 28 . 34403 GF2 H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 6.339 . 5.263 . 33.462 . -0.733 -1.046 1.181 29 . 34403 GF2 HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . 1.620 . 10.364 . 29.507 . 6.345 -0.797 0.932 30 . 34403 GF2 H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 6.514 . 4.784 . 30.729 . -0.804 -1.424 -1.818 31 . 34403 GF2 H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 4.836 . 6.534 . 30.044 . 1.456 -1.893 -1.943 32 . 34403 GF2 HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no no . . . . 6.009 . 8.101 . 29.126 . 0.903 -4.090 -1.115 33 . 34403 GF2 H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 6.423 . 8.374 . 31.946 . 1.857 -1.586 1.038 34 . 34403 GF2 H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 4.376 . 9.474 . 32.447 . 3.707 -1.444 -0.698 35 . 34403 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 . 34403 GF2 HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . 0.293 . 9.750 . 32.653 . 6.321 2.306 1.513 37 . 34403 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 . 34403 GF2 2 . SING N1 C2 no N 2 . 34403 GF2 3 . DOUB C2 N3 no N 3 . 34403 GF2 4 . SING C2 N2 no N 4 . 34403 GF2 5 . SING C4 N3 no N 5 . 34403 GF2 6 . DOUB C5 C4 yes N 6 . 34403 GF2 7 . SING C6 N1 no N 7 . 34403 GF2 8 . SING C6 C5 no N 8 . 34403 GF2 9 . DOUB O6 C6 no N 9 . 34403 GF2 10 . SING N7 C5 yes N 10 . 34403 GF2 11 . DOUB N7 C8 yes N 11 . 34403 GF2 12 . SING C8 N9 yes N 12 . 34403 GF2 13 . SING N9 C4 yes N 13 . 34403 GF2 14 . SING N9 C1' no N 14 . 34403 GF2 15 . SING C1' O4' no N 15 . 34403 GF2 16 . SING OP2 P no N 16 . 34403 GF2 17 . SING C2' F no N 17 . 34403 GF2 18 . SING C2' C1' no N 18 . 34403 GF2 19 . DOUB OP1 P no N 19 . 34403 GF2 20 . SING C3' C2' no N 20 . 34403 GF2 21 . SING C3' C4' no N 21 . 34403 GF2 22 . SING O3' C3' no N 22 . 34403 GF2 23 . SING C4' O4' no N 23 . 34403 GF2 24 . SING C5' C4' no N 24 . 34403 GF2 25 . SING O5' C5' no N 25 . 34403 GF2 26 . SING P OP3 no N 26 . 34403 GF2 27 . SING N1 HN1 no N 27 . 34403 GF2 28 . SING N2 HN2 no N 28 . 34403 GF2 29 . SING N2 HN2A no N 29 . 34403 GF2 30 . SING C8 H8 no N 30 . 34403 GF2 31 . SING C1' H1' no N 31 . 34403 GF2 32 . SING OP2 HOP2 no N 32 . 34403 GF2 33 . SING C2' H2' no N 33 . 34403 GF2 34 . SING C3' H3' no N 34 . 34403 GF2 35 . SING O3' HO3' no N 35 . 34403 GF2 36 . SING C4' H4' no N 36 . 34403 GF2 37 . SING C5' H5' no N 37 . 34403 GF2 38 . SING C5' H5'A no N 38 . 34403 GF2 39 . SING OP3 HOP3 no N 39 . 34403 GF2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34403 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM F1415, 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 F1415 'natural abundance' 1 $assembly 1 $entity_1 . . 1.0 . . mM . . . . 34403 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34403 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM F1415, 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 F1415 'natural abundance' 1 $assembly 1 $entity_1 . . 1.0 . . mM . . . . 34403 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34403 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM 15N 10% G1 F1415, 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 F1415 '15N 10% G1' 1 $assembly 1 $entity_1 . . 0.2 . . mM . . . . 34403 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 34403 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM 15N 10% G2 F1415, 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 F1415 '15N 10% G2' 1 $assembly 1 $entity_1 . . 0.2 . . mM . . . . 34403 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 34403 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM 15N 10% G3 F1415, 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 F1415 '15N 10% G3' 1 $assembly 1 $entity_1 . . 0.2 . . mM . . . . 34403 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 34403 _Sample.ID 6 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM 15N 10% G6 F1415, 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 F1415 '15N 10% G6' 1 $assembly 1 $entity_1 . . 0.2 . . mM . . . . 34403 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 34403 _Sample.ID 7 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM 15N 10% G17 F1415, 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 F1415 '15N 10% G17' 1 $assembly 1 $entity_1 . . 0.2 . . mM . . . . 34403 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 34403 _Sample.ID 8 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM 15N 10% G8 F1415, 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 F1415 '15N 10% G8' 1 $assembly 1 $entity_1 . . 0.2 . . mM . . . . 34403 8 stop_ save_ save_sample_9 _Sample.Sf_category sample _Sample.Sf_framecode sample_9 _Sample.Entry_ID 34403 _Sample.ID 9 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM 15N 10% G16 F1415, 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 F1415 '15N 10% G16' 1 $assembly 1 $entity_1 . . 0.2 . . mM . . . . 34403 9 stop_ save_ save_sample_10 _Sample.Sf_category sample _Sample.Sf_framecode sample_10 _Sample.Entry_ID 34403 _Sample.ID 10 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM 15N 10% G17 F1415, 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 F1415 '15N 10% G17' 1 $assembly 1 $entity_1 . . 0.2 . . mM . . . . 34403 10 stop_ save_ save_sample_11 _Sample.Sf_category sample _Sample.Sf_framecode sample_11 _Sample.Entry_ID 34403 _Sample.ID 11 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM 15N 10% G20 F1415, 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 F1415 '15N 10% G20' 1 $assembly 1 $entity_1 . . 0.2 . . mM . . . . 34403 11 stop_ save_ save_sample_12 _Sample.Sf_category sample _Sample.Sf_framecode sample_12 _Sample.Entry_ID 34403 _Sample.ID 12 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM 15N 10% G21 F1415, 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 F1415 '15N 10% G21' 1 $assembly 1 $entity_1 . . 0.2 . . mM . . . . 34403 12 stop_ save_ save_sample_13 _Sample.Sf_category sample _Sample.Sf_framecode sample_13 _Sample.Entry_ID 34403 _Sample.ID 13 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM 15N 10% A9 F1415, 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 F1415 '15N 10% A9' 1 $assembly 1 $entity_1 . . 0.2 . . mM . . . . 34403 13 stop_ save_ save_sample_14 _Sample.Sf_category sample _Sample.Sf_framecode sample_14 _Sample.Entry_ID 34403 _Sample.ID 14 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM 15N 10% A11 F1415, 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 F1415 '15N 10% A11' 1 $assembly 1 $entity_1 . . 0.2 . . mM . . . . 34403 14 stop_ save_ save_sample_15 _Sample.Sf_category sample _Sample.Sf_framecode sample_15 _Sample.Entry_ID 34403 _Sample.ID 15 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM 15N 10% A13 F1415, 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 F1415 '15N 10% A13' 1 $assembly 1 $entity_1 . . 0.2 . . mM . . . . 34403 15 stop_ save_ save_sample_16 _Sample.Sf_category sample _Sample.Sf_framecode sample_16 _Sample.Entry_ID 34403 _Sample.ID 16 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.4 mM F1415(10MeC), 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 F1415(10MeC) 'natural abundance' 1 $assembly 1 $entity_1 . . 0.4 . . mM . . . . 34403 16 stop_ save_ save_sample_17 _Sample.Sf_category sample _Sample.Sf_framecode sample_17 _Sample.Entry_ID 34403 _Sample.ID 17 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.4 mM F1415(12MeC), 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 F1415(12MeC) 'natural abundance' 1 $assembly 1 $entity_1 . . 0.4 . . mM . . . . 34403 17 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 34403 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 15 . mM 34403 1 pH 7 . pH 34403 1 pressure 1 . atm 34403 1 temperature 313 . K 34403 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 34403 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 15 . mM 34403 2 pH 7 . pH 34403 2 pressure 1 . atm 34403 2 temperature 298 . K 34403 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34403 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34403 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34403 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34403 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34403 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34403 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34403 _Software.ID 3 _Software.Type . _Software.Name Xplor-NIH _Software.Version 2.49 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34403 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34403 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34403 _Software.ID 4 _Software.Type . _Software.Name Amber _Software.Version 16 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34403 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34403 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 34403 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details Cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 34403 _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 III' . 600 . . . 34403 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 34403 _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 . . . . . . . . . . . . . . . . 34403 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 5 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 6 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 7 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 9 '1D 1H-15N HMBC' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 10 '1D 1H-15N HMBC' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 11 '1D 1H-15N HMBC' no . . . . . . . . . . 5 $sample_5 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 12 '1D 1H-15N HMBC' no . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 13 '1D 1H-15N HMBC' no . . . . . . . . . . 7 $sample_7 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 14 '1D 1H-15N HMBC' no . . . . . . . . . . 8 $sample_8 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 15 '1D 1H-15N HMBC' no . . . . . . . . . . 9 $sample_9 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 16 '1D 1H-15N HMBC' no . . . . . . . . . . 10 $sample_10 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 17 '1D 1H-15N HMBC' no . . . . . . . . . . 11 $sample_11 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 18 '1D 1H-15N HMBC' no . . . . . . . . . . 12 $sample_12 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 19 '1D 1H-15N HMBC' no . . . . . . . . . . 13 $sample_13 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 20 '1D 1H-15N HMBC' no . . . . . . . . . . 13 $sample_13 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 21 '1D 1H-15N HMBC' no . . . . . . . . . . 14 $sample_14 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 22 '1D 1H-15N HMBC' no . . . . . . . . . . 14 $sample_14 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 23 '1D 1H-15N HMBC' no . . . . . . . . . . 15 $sample_15 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 24 '1D 1H-15N HMBC' no . . . . . . . . . . 15 $sample_15 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 25 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 16 $sample_16 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 26 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 16 $sample_16 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 27 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 17 $sample_17 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 28 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 17 $sample_17 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 29 '2D DQF-COSY' no . . . . . . . . . . 16 $sample_16 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 30 '2D DQF-COSY' no . . . . . . . . . . 16 $sample_16 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 31 '2D DQF-COSY' no . . . . . . . . . . 17 $sample_17 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 1 32 '2D DQF-COSY' no . . . . . . . . . . 17 $sample_17 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34403 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 34403 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'at 298 K' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34403 1 F 19 TFA fluorine . . . . ppm 0.000 internal indirect 0.940867 . . . . . 34403 1 H 1 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 34403 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 34403 _Chem_shift_reference.ID 2 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'at 313 K' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34403 2 F 19 TFA fluorine . . . . ppm 0.000 internal indirect 0.940867 . . . . . 34403 2 H 1 water protons . . . . ppm 4.62 internal direct 1.0 . . . . . 34403 2 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 34403 _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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _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' . . . 34403 1 2 '2D 1H-1H NOESY' . . . 34403 1 3 '2D 1H-13C HSQC aromatic' . . . 34403 1 4 '2D 1H-13C HSQC aromatic' . . . 34403 1 5 '2D DQF-COSY' . . . 34403 1 6 '2D 1H-13C HMBC' . . . 34403 1 7 '2D 1H-13C HMBC' . . . 34403 1 8 '2D 1H-1H NOESY' . . . 34403 1 9 '1D 1H-15N HMBC' . . . 34403 1 10 '1D 1H-15N HMBC' . . . 34403 1 11 '1D 1H-15N HMBC' . . . 34403 1 12 '1D 1H-15N HMBC' . . . 34403 1 13 '1D 1H-15N HMBC' . . . 34403 1 14 '1D 1H-15N HMBC' . . . 34403 1 15 '1D 1H-15N HMBC' . . . 34403 1 16 '1D 1H-15N HMBC' . . . 34403 1 17 '1D 1H-15N HMBC' . . . 34403 1 18 '1D 1H-15N HMBC' . . . 34403 1 19 '1D 1H-15N HMBC' . . . 34403 1 20 '1D 1H-15N HMBC' . . . 34403 1 21 '1D 1H-15N HMBC' . . . 34403 1 22 '1D 1H-15N HMBC' . . . 34403 1 23 '1D 1H-15N HMBC' . . . 34403 1 24 '1D 1H-15N HMBC' . . . 34403 1 25 '2D 1H-13C HSQC aromatic' . . . 34403 1 26 '2D 1H-13C HSQC aromatic' . . . 34403 1 27 '2D 1H-13C HSQC aromatic' . . . 34403 1 28 '2D 1H-13C HSQC aromatic' . . . 34403 1 29 '2D DQF-COSY' . . . 34403 1 30 '2D DQF-COSY' . . . 34403 1 31 '2D DQF-COSY' . . . 34403 1 32 '2D DQF-COSY' . . . 34403 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 11.775 0.003 . 1 . . 152 . A 1 DG H1 . 34403 1 2 . 1 1 1 1 DG H1' H 1 5.788 0.002 . 1 . . 7 . A 1 DG H1' . 34403 1 3 . 1 1 1 1 DG H2' H 1 2.508 0.001 . 1 . . 8 . A 1 DG H2' . 34403 1 4 . 1 1 1 1 DG H2'' H 1 2.649 0.006 . 1 . . 9 . A 1 DG H2'' . 34403 1 5 . 1 1 1 1 DG H3' H 1 4.905 0.003 . 1 . . 67 . A 1 DG H3' . 34403 1 6 . 1 1 1 1 DG H8 H 1 7.244 0.003 . 1 . . 6 . A 1 DG H8 . 34403 1 7 . 1 1 1 1 DG C8 C 13 140.950 . . 1 . . 85 . A 1 DG C8 . 34403 1 8 . 1 1 2 2 DG H1 H 1 11.682 0.003 . 1 . . 154 . A 2 DG H1 . 34403 1 9 . 1 1 2 2 DG H1' H 1 5.867 0.003 . 1 . . 11 . A 2 DG H1' . 34403 1 10 . 1 1 2 2 DG H2' H 1 2.424 0.003 . 1 . . 12 . A 2 DG H2' . 34403 1 11 . 1 1 2 2 DG H2'' H 1 2.573 0.003 . 1 . . 13 . A 2 DG H2'' . 34403 1 12 . 1 1 2 2 DG H3' H 1 4.989 0.005 . 1 . . 68 . A 2 DG H3' . 34403 1 13 . 1 1 2 2 DG H8 H 1 7.508 0.004 . 1 . . 10 . A 2 DG H8 . 34403 1 14 . 1 1 2 2 DG C8 C 13 137.352 . . 1 . . 92 . A 2 DG C8 . 34403 1 15 . 1 1 3 3 DG H1' H 1 5.868 0.005 . 1 . . 16 . A 3 DG H1' . 34403 1 16 . 1 1 3 3 DG H2' H 1 2.571 0.001 . 2 . . 17 . A 3 DG H2' . 34403 1 17 . 1 1 3 3 DG H2'' H 1 2.510 0.001 . 2 . . 18 . A 3 DG H2'' . 34403 1 18 . 1 1 3 3 DG H3' H 1 4.831 0.004 . 1 . . 69 . A 3 DG H3' . 34403 1 19 . 1 1 3 3 DG H8 H 1 7.931 0.004 . 1 . . 14 . A 3 DG H8 . 34403 1 20 . 1 1 3 3 DG C8 C 13 139.519 . . 1 . . 96 . A 3 DG C8 . 34403 1 21 . 1 1 4 4 DA H1' H 1 6.034 0.002 . 1 . . 19 . A 4 DA H1' . 34403 1 22 . 1 1 4 4 DA H2 H 1 7.815 0.003 . 1 . . 103 . A 4 DA H2 . 34403 1 23 . 1 1 4 4 DA H2' H 1 2.368 0.001 . 1 . . 21 . A 4 DA H2' . 34403 1 24 . 1 1 4 4 DA H2'' H 1 2.407 0.003 . 1 . . 20 . A 4 DA H2'' . 34403 1 25 . 1 1 4 4 DA H3' H 1 4.751 0.001 . 1 . . 70 . A 4 DA H3' . 34403 1 26 . 1 1 4 4 DA H8 H 1 7.986 0.003 . 1 . . 15 . A 4 DA H8 . 34403 1 27 . 1 1 4 4 DA C2 C 13 155.113 . . 1 . . 104 . A 4 DA C2 . 34403 1 28 . 1 1 4 4 DA C8 C 13 141.796 . . 1 . . 99 . A 4 DA C8 . 34403 1 29 . 1 1 5 5 DT H1' H 1 5.863 0.003 . 1 . . 3 . A 5 DT H1' . 34403 1 30 . 1 1 5 5 DT H2' H 1 1.903 0.0 . 1 . . 4 . A 5 DT H2' . 34403 1 31 . 1 1 5 5 DT H2'' H 1 2.309 0.0 . 1 . . 5 . A 5 DT H2'' . 34403 1 32 . 1 1 5 5 DT H6 H 1 7.246 0.003 . 1 . . 1 . A 5 DT H6 . 34403 1 33 . 1 1 5 5 DT H71 H 1 1.532 0.003 . 1 . . 2 . A 5 DT H71 . 34403 1 34 . 1 1 5 5 DT H72 H 1 1.532 0.003 . 1 . . 2 . A 5 DT H72 . 34403 1 35 . 1 1 5 5 DT H73 H 1 1.532 0.003 . 1 . . 2 . A 5 DT H73 . 34403 1 36 . 1 1 5 5 DT C6 C 13 139.184 . . 1 . . 87 . A 5 DT C6 . 34403 1 37 . 1 1 6 6 DG H1 H 1 11.617 0.002 . 1 . . 153 . A 6 DG H1 . 34403 1 38 . 1 1 6 6 DG H1' H 1 5.970 0.002 . 1 . . 23 . A 6 DG H1' . 34403 1 39 . 1 1 6 6 DG H2' H 1 3.432 0.004 . 1 . . 25 . A 6 DG H2' . 34403 1 40 . 1 1 6 6 DG H2'' H 1 2.893 0.002 . 1 . . 24 . A 6 DG H2'' . 34403 1 41 . 1 1 6 6 DG H3' H 1 4.859 0.003 . 1 . . 71 . A 6 DG H3' . 34403 1 42 . 1 1 6 6 DG H8 H 1 7.298 0.001 . 1 . . 22 . A 6 DG H8 . 34403 1 43 . 1 1 6 6 DG C8 C 13 142.096 . . 1 . . 88 . A 6 DG C8 . 34403 1 44 . 1 1 7 7 DG H1 H 1 11.772 0.005 . 1 . . 162 . A 7 DG H1 . 34403 1 45 . 1 1 7 7 DG H1' H 1 5.939 0.001 . 1 . . 27 . A 7 DG H1' . 34403 1 46 . 1 1 7 7 DG H2' H 1 2.614 0.004 . 1 . . 29 . A 7 DG H2' . 34403 1 47 . 1 1 7 7 DG H2'' H 1 2.835 0.001 . 1 . . 28 . A 7 DG H2'' . 34403 1 48 . 1 1 7 7 DG H3' H 1 5.037 0.003 . 1 . . 72 . A 7 DG H3' . 34403 1 49 . 1 1 7 7 DG H8 H 1 8.023 0.003 . 1 . . 26 . A 7 DG H8 . 34403 1 50 . 1 1 7 7 DG C8 C 13 138.492 . . 1 . . 97 . A 7 DG C8 . 34403 1 51 . 1 1 8 8 DG H1 H 1 11.333 0.002 . 1 . . 156 . A 8 DG H1 . 34403 1 52 . 1 1 8 8 DG H1' H 1 5.973 0.006 . 1 . . 33 . A 8 DG H1' . 34403 1 53 . 1 1 8 8 DG H2' H 1 2.058 0.002 . 1 . . 32 . A 8 DG H2' . 34403 1 54 . 1 1 8 8 DG H2'' H 1 2.467 0.002 . 1 . . 31 . A 8 DG H2'' . 34403 1 55 . 1 1 8 8 DG H3' H 1 4.901 0.002 . 1 . . 73 . A 8 DG H3' . 34403 1 56 . 1 1 8 8 DG H8 H 1 7.444 0.002 . 1 . . 30 . A 8 DG H8 . 34403 1 57 . 1 1 8 8 DG C8 C 13 137.614 . . 1 . . 91 . A 8 DG C8 . 34403 1 58 . 1 1 9 9 DA H1' H 1 6.188 0.004 . 1 . . 147 . A 9 DA H1' . 34403 1 59 . 1 1 9 9 DA H2' H 1 2.718 0.002 . 2 . . 148 . A 9 DA H2' . 34403 1 60 . 1 1 9 9 DA H2'' H 1 2.469 . . 2 . . 378 . A 9 DA H2'' . 34403 1 61 . 1 1 9 9 DA H3' H 1 4.969 0.003 . 1 . . 150 . A 9 DA H3' . 34403 1 62 . 1 1 9 9 DA H8 H 1 8.155 0.002 . 1 . . 34 . A 9 DA H8 . 34403 1 63 . 1 1 10 10 DC H1' H 1 6.078 0.006 . 1 . . 137 . A 10 DC H1' . 34403 1 64 . 1 1 10 10 DC H2' H 1 1.870 0.001 . 1 . . 138 . A 10 DC H2' . 34403 1 65 . 1 1 10 10 DC H2'' H 1 2.245 0.0 . 1 . . 139 . A 10 DC H2'' . 34403 1 66 . 1 1 10 10 DC H3' H 1 4.894 0.003 . 1 . . 376 . A 10 DC H3' . 34403 1 67 . 1 1 10 10 DC H5 H 1 5.993 . . 1 . . 136 . A 10 DC H5 . 34403 1 68 . 1 1 10 10 DC H6 H 1 7.669 0.002 . 1 . . 135 . A 10 DC H6 . 34403 1 69 . 1 1 10 10 DC C6 C 13 143.805 . . 1 . . 375 . A 10 DC C6 . 34403 1 70 . 1 1 12 12 DC H1' H 1 5.725 0.007 . 1 . . 132 . A 12 DC H1' . 34403 1 71 . 1 1 12 12 DC H2' H 1 1.871 0.006 . 1 . . 133 . A 12 DC H2' . 34403 1 72 . 1 1 12 12 DC H2'' H 1 2.137 0.005 . 1 . . 134 . A 12 DC H2'' . 34403 1 73 . 1 1 12 12 DC H3' H 1 4.526 . . 1 . . 377 . A 12 DC H3' . 34403 1 74 . 1 1 12 12 DC H5 H 1 5.667 . . 1 . . 131 . A 12 DC H5 . 34403 1 75 . 1 1 12 12 DC H6 H 1 7.428 0.002 . 1 . . 130 . A 12 DC H6 . 34403 1 76 . 1 1 12 12 DC C6 C 13 143.671 . . 1 . . 463 . A 12 DC C6 . 34403 1 77 . 1 1 13 13 DA H1' H 1 5.854 0.003 . 1 . . 140 . A 13 DA H1' . 34403 1 78 . 1 1 13 13 DA H2 H 1 7.564 0.006 . 1 . . 374 . A 13 DA H2 . 34403 1 79 . 1 1 13 13 DA H2' H 1 2.172 . . 2 . . 141 . A 13 DA H2' . 34403 1 80 . 1 1 13 13 DA H2'' H 1 2.407 0.005 . 2 . . 142 . A 13 DA H2'' . 34403 1 81 . 1 1 13 13 DA H3' H 1 4.808 . . 1 . . 145 . A 13 DA H3' . 34403 1 82 . 1 1 13 13 DA H8 H 1 7.892 0.002 . 1 . . 101 . A 13 DA H8 . 34403 1 83 . 1 1 13 13 DA C8 C 13 141.602 . . 1 . . 102 . A 13 DA C8 . 34403 1 84 . 1 1 14 14 GF2 H1' H 1 6.054 0.003 . 1 . . 65 . A 14 GF2 H1' . 34403 1 85 . 1 1 14 14 GF2 H2' H 1 5.381 0.004 . 1 . . 66 . A 14 GF2 H2' . 34403 1 86 . 1 1 14 14 GF2 H3' H 1 6.091 . . 1 . . 380 . A 14 GF2 H3' . 34403 1 87 . 1 1 14 14 GF2 H4' H 1 4.385 0.0 . 1 . . 461 . A 14 GF2 H4' . 34403 1 88 . 1 1 14 14 GF2 H8 H 1 7.246 0.003 . 1 . . 64 . A 14 GF2 H8 . 34403 1 89 . 1 1 14 14 GF2 C8 C 13 140.330 . . 1 . . 86 . A 14 GF2 C8 . 34403 1 90 . 1 1 14 14 GF2 F F 19 -117.671 0.003 . 1 . . 459 . A 14 GF2 F . 34403 1 91 . 1 1 14 14 GF2 HN1 H 1 10.841 0.007 . 1 . . 161 . A 14 GF2 HN1 . 34403 1 92 . 1 1 15 15 GF2 H1' H 1 6.045 0.007 . 1 . . 37 . A 15 GF2 H1' . 34403 1 93 . 1 1 15 15 GF2 H2' H 1 5.849 0.003 . 1 . . 36 . A 15 GF2 H2' . 34403 1 94 . 1 1 15 15 GF2 H3' H 1 4.821 0.004 . 1 . . 75 . A 15 GF2 H3' . 34403 1 95 . 1 1 15 15 GF2 H4' H 1 4.380 0.002 . 1 . . 326 . A 15 GF2 H4' . 34403 1 96 . 1 1 15 15 GF2 H8 H 1 7.347 0.003 . 1 . . 35 . A 15 GF2 H8 . 34403 1 97 . 1 1 15 15 GF2 C8 C 13 136.447 . . 1 . . 90 . A 15 GF2 C8 . 34403 1 98 . 1 1 15 15 GF2 F F 19 -117.436 0.007 . 1 . . 458 . A 15 GF2 F . 34403 1 99 . 1 1 15 15 GF2 HN1 H 1 11.346 0.002 . 1 . . 155 . A 15 GF2 HN1 . 34403 1 100 . 1 1 16 16 DG H1 H 1 11.637 0.004 . 1 . . 159 . A 16 DG H1 . 34403 1 101 . 1 1 16 16 DG H1' H 1 6.065 0.004 . 1 . . 39 . A 16 DG H1' . 34403 1 102 . 1 1 16 16 DG H2' H 1 2.917 0.002 . 1 . . 40 . A 16 DG H2' . 34403 1 103 . 1 1 16 16 DG H2'' H 1 2.495 0.003 . 1 . . 41 . A 16 DG H2'' . 34403 1 104 . 1 1 16 16 DG H3' H 1 4.783 0.002 . 1 . . 76 . A 16 DG H3' . 34403 1 105 . 1 1 16 16 DG H8 H 1 7.682 0.002 . 1 . . 38 . A 16 DG H8 . 34403 1 106 . 1 1 16 16 DG C8 C 13 138.478 . . 1 . . 379 . A 16 DG C8 . 34403 1 107 . 1 1 17 17 DG H1 H 1 11.108 0.004 . 1 . . 158 . A 17 DG H1 . 34403 1 108 . 1 1 17 17 DG H1' H 1 6.365 0.002 . 1 . . 43 . A 17 DG H1' . 34403 1 109 . 1 1 17 17 DG H2' H 1 2.622 0.0 . 2 . . 44 . A 17 DG H2' . 34403 1 110 . 1 1 17 17 DG H2'' H 1 2.621 0.002 . 2 . . 45 . A 17 DG H2'' . 34403 1 111 . 1 1 17 17 DG H3' H 1 5.041 0.003 . 1 . . 77 . A 17 DG H3' . 34403 1 112 . 1 1 17 17 DG H8 H 1 7.831 0.003 . 1 . . 42 . A 17 DG H8 . 34403 1 113 . 1 1 17 17 DG C8 C 13 138.158 . . 1 . . 95 . A 17 DG C8 . 34403 1 114 . 1 1 18 18 DA H1' H 1 6.540 0.004 . 1 . . 47 . A 18 DA H1' . 34403 1 115 . 1 1 18 18 DA H2 H 1 8.307 0.001 . 1 . . 50 . A 18 DA H2 . 34403 1 116 . 1 1 18 18 DA H2' H 1 3.044 0.01 . 1 . . 49 . A 18 DA H2' . 34403 1 117 . 1 1 18 18 DA H2'' H 1 2.880 0.002 . 1 . . 48 . A 18 DA H2'' . 34403 1 118 . 1 1 18 18 DA H3' H 1 5.014 0.0 . 1 . . 82 . A 18 DA H3' . 34403 1 119 . 1 1 18 18 DA H8 H 1 8.533 0.001 . 1 . . 46 . A 18 DA H8 . 34403 1 120 . 1 1 18 18 DA C2 C 13 155.549 . . 1 . . 143 . A 18 DA C2 . 34403 1 121 . 1 1 18 18 DA C8 C 13 143.135 . . 1 . . 100 . A 18 DA C8 . 34403 1 122 . 1 1 19 19 DC H1' H 1 6.375 0.002 . 1 . . 80 . A 19 DC H1' . 34403 1 123 . 1 1 19 19 DC H2' H 1 2.458 0.002 . 2 . . 372 . A 19 DC H2' . 34403 1 124 . 1 1 19 19 DC H2'' H 1 2.648 0.001 . 2 . . 373 . A 19 DC H2'' . 34403 1 125 . 1 1 19 19 DC H3' H 1 4.931 0.003 . 1 . . 81 . A 19 DC H3' . 34403 1 126 . 1 1 19 19 DC H5 H 1 6.070 0.006 . 1 . . 79 . A 19 DC H5 . 34403 1 127 . 1 1 19 19 DC H6 H 1 7.927 0.002 . 1 . . 78 . A 19 DC H6 . 34403 1 128 . 1 1 19 19 DC C6 C 13 145.104 . . 1 . . 462 . A 19 DC C6 . 34403 1 129 . 1 1 20 20 DG H1 H 1 11.828 0.002 . 1 . . 157 . A 20 DG H1 . 34403 1 130 . 1 1 20 20 DG H1' H 1 5.989 0.004 . 1 . . 52 . A 20 DG H1' . 34403 1 131 . 1 1 20 20 DG H2' H 1 3.065 0.006 . 1 . . 54 . A 20 DG H2' . 34403 1 132 . 1 1 20 20 DG H2'' H 1 3.018 0.003 . 1 . . 53 . A 20 DG H2'' . 34403 1 133 . 1 1 20 20 DG H3' H 1 4.977 0.001 . 1 . . 74 . A 20 DG H3' . 34403 1 134 . 1 1 20 20 DG H8 H 1 7.350 0.002 . 1 . . 51 . A 20 DG H8 . 34403 1 135 . 1 1 20 20 DG C8 C 13 142.022 . . 1 . . 89 . A 20 DG C8 . 34403 1 136 . 1 1 21 21 DG H1 H 1 11.627 0.004 . 1 . . 160 . A 21 DG H1 . 34403 1 137 . 1 1 21 21 DG H1' H 1 6.053 0.003 . 1 . . 144 . A 21 DG H1' . 34403 1 138 . 1 1 21 21 DG H2' H 1 2.798 0.002 . 1 . . 62 . A 21 DG H2' . 34403 1 139 . 1 1 21 21 DG H2'' H 1 2.852 0.005 . 1 . . 63 . A 21 DG H2'' . 34403 1 140 . 1 1 21 21 DG H3' H 1 5.098 0.001 . 1 . . 84 . A 21 DG H3' . 34403 1 141 . 1 1 21 21 DG H8 H 1 8.148 0.003 . 1 . . 55 . A 21 DG H8 . 34403 1 142 . 1 1 21 21 DG C8 C 13 138.928 . . 1 . . 98 . A 21 DG C8 . 34403 1 143 . 1 1 22 22 DG H1 H 1 11.407 0.008 . 1 . . 163 . A 22 DG H1 . 34403 1 144 . 1 1 22 22 DG H1' H 1 6.432 0.001 . 1 . . 58 . A 22 DG H1' . 34403 1 145 . 1 1 22 22 DG H2' H 1 2.612 0.005 . 1 . . 59 . A 22 DG H2' . 34403 1 146 . 1 1 22 22 DG H2'' H 1 2.527 0.003 . 1 . . 60 . A 22 DG H2'' . 34403 1 147 . 1 1 22 22 DG H3' H 1 4.731 0.003 . 1 . . 83 . A 22 DG H3' . 34403 1 148 . 1 1 22 22 DG H8 H 1 7.777 0.002 . 1 . . 56 . A 22 DG H8 . 34403 1 149 . 1 1 22 22 DG C8 C 13 138.043 . . 1 . . 94 . A 22 DG C8 . 34403 1 stop_ save_