data_34353 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34353 _Entry.Title ; TINA-conjugated antiparallel DNA triplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-01-16 _Entry.Accession_date 2019-01-16 _Entry.Last_release_date 2020-01-30 _Entry.Original_release_date 2020-01-30 _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' 34353 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 M. Garavis M. . . . 34353 2 P. Edwards P. J.B. . . 34353 3 O. Doluca O. . . . 34353 4 V. Filichev V. V. . . 34353 5 C. Gonzalez C. . . . 34353 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Antiparallel . 34353 Conjugate. . 34353 DNA . 34353 TINA . 34353 Triplex . 34353 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34353 spectral_peak_list 1 34353 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 178 34353 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 . . 2020-02-03 . original BMRB . 34353 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6QHI . 34353 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34353 _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 ; Three-dimensional structure of a TINA-conjugated antiparallel DNA triplex ; _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 M. Garavis M. . . . 34353 1 2 P. Edwards P. J.B. . . 34353 1 3 O. Doluca O. . . . 34353 1 4 V. Filichev V. V. . . 34353 1 5 C. Gonzalez C. . . . 34353 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34353 _Assembly.ID 1 _Assembly.Name 'TINA-conjugated antiparallel DNA triplex' _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 B yes . . . . . . 34353 1 2 entity_2 2 $entity_2 B C yes . . . . . . 34353 1 3 entity_3 3 $entity_3 C A yes . . . . . . 34353 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34353 _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 B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TCCTCCT ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 7 _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 2024.348 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The triplex studied is a monomer with the three strands separated by two linkers of six ethylene glycol groups.' _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 . DT . 34353 1 2 . DC . 34353 1 3 . DC . 34353 1 4 . DT . 34353 1 5 . DC . 34353 1 6 . DC . 34353 1 7 . DT . 34353 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 . DT 1 1 34353 1 . DC 2 2 34353 1 . DC 3 3 34353 1 . DT 4 4 34353 1 . DC 5 5 34353 1 . DC 6 6 34353 1 . DT 7 7 34353 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34353 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AGGAGGA ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2211.486 _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 . DA . 34353 2 2 . DG . 34353 2 3 . DG . 34353 2 4 . DA . 34353 2 5 . DG . 34353 2 6 . DG . 34353 2 7 . DA . 34353 2 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 . DA 1 1 34353 2 . DG 2 2 34353 2 . DG 3 3 34353 2 . DA 4 4 34353 2 . DG 5 5 34353 2 . DG 6 6 34353 2 . DA 7 7 34353 2 stop_ save_ save_entity_3 _Entity.Sf_category entity _Entity.Sf_framecode entity_3 _Entity.Entry_ID 34353 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name entity_3 _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 ; TGGTGXGT ; _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 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2652.881 _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 . DT . 34353 3 2 . DG . 34353 3 3 . DG . 34353 3 4 . DT . 34353 3 5 . DG . 34353 3 6 . J32 . 34353 3 7 . DG . 34353 3 8 . DT . 34353 3 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 . DT 1 1 34353 3 . DG 2 2 34353 3 . DG 3 3 34353 3 . DT 4 4 34353 3 . DG 5 5 34353 3 . J32 6 6 34353 3 . DG 7 7 34353 3 . DT 8 8 34353 3 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 34353 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34353 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34353 1 3 3 $entity_3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34353 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 34353 _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' . . . . . . . . . . . . . . . . 34353 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34353 1 3 3 $entity_3 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34353 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_J32 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_J32 _Chem_comp.Entry_ID 34353 _Chem_comp.ID J32 _Chem_comp.Provenance PDB _Chem_comp.Name '[(2~{S})-1-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl] dihydrogen phosphate' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code J32 _Chem_comp.PDB_code J32 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2019-01-16 _Chem_comp.Modified_date 2019-01-16 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code J32 _Chem_comp.Number_atoms_all 58 _Chem_comp.Number_atoms_nh 35 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C28H23O6P/c29-16-25(34-35(30,31)32)18-33-17-20-6-4-19(5-7-20)8-9-21-10-11-24-13-12-22-2-1-3-23-14-15-26(21)28(24)27(22)23/h1-7,10-15,25,29H,16-18H2,(H2,30,31,32)/t25-/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C28 H23 O6 P' _Chem_comp.Formula_weight 486.452 _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 6QHI _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID DRAAGOQDTFFLRI-VWLOTQADSA-N InChIKey InChI 1.03 34353 J32 ; InChI=1S/C28H23O6P/c29-16-25(34-35(30,31)32)18-33-17-20-6-4-19(5-7-20)8-9-21-10-11-24-13-12-22-2-1-3-23-14-15-26(21)28(24)27(22)23/h1-7,10-15,25,29H,16-18H2,(H2,30,31,32)/t25-/m0/s1 ; InChI InChI 1.03 34353 J32 OC[C@@H](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)O[P](O)(O)=O SMILES_CANONICAL CACTVS 3.385 34353 J32 OC[CH](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)O[P](O)(O)=O SMILES CACTVS 3.385 34353 J32 c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#Cc5ccc(cc5)COCC(CO)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 2.0.6 34353 J32 c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#Cc5ccc(cc5)COC[C@H](CO)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34353 J32 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~{S})-1-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 34353 J32 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 C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . -3.808 . -5.553 . -1.549 . 9.364 -0.818 -1.051 1 . 34353 J32 C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -3.304 . -5.449 . -2.848 . 9.035 -2.249 -1.067 2 . 34353 J32 C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -1.925 . -5.365 . -3.065 . 7.829 -2.706 -0.805 3 . 34353 J32 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 0.338 . -5.319 . -2.192 . 5.527 -2.140 -0.207 4 . 34353 J32 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 1.218 . -5.319 . -1.103 . 4.490 -1.136 0.114 5 . 34353 J32 C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 1.557 . -5.395 . 1.322 . 3.808 1.189 0.436 6 . 34353 J32 C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 1.047 . -5.540 . 2.608 . 4.183 2.450 0.429 7 . 34353 J32 P P P P1 . P . . N 0 . . . 1 no no . . . . 7.687 . -3.694 . 8.449 . -8.287 0.901 -1.020 8 . 34353 J32 OP1 OP1 OP1 O1 . O . . N 0 . . . 1 no no . . . . 7.789 . -4.681 . 9.579 . -9.138 0.953 0.190 9 . 34353 J32 OP2 OP2 OP2 O2 . O . . N 0 . . . 1 no no . . . . 8.220 . -2.307 . 8.686 . -7.926 2.399 -1.487 10 . 34353 J32 O5' O5' O5' O3 . O . . N 0 . . . 1 no no . . . . 8.020 . -4.245 . 6.987 . -6.930 0.101 -0.687 11 . 34353 J32 C2' C2' C2' C8 . C . . S 0 . . . 1 no no . . . . 9.366 . -4.674 . 6.621 . -6.918 -1.221 -0.147 12 . 34353 J32 C3' C3' C3' C9 . C . . N 0 . . . 1 no no . . . . 9.745 . -4.036 . 5.253 . -6.198 -1.215 1.203 13 . 34353 J32 O1 O1 O1 O4 . O . . N 0 . . . 1 no no . . . . 9.928 . -5.029 . 4.200 . -4.824 -0.874 1.008 14 . 34353 J32 C4' C4' C4' C10 . C . . N 0 . . . 1 no no . . . . 9.682 . -4.655 . 2.810 . -4.057 -0.840 2.213 15 . 34353 J32 C2A C2A C2A C11 . C . . N 0 . . . 0 yes no . . . . 8.230 . -4.844 . 2.389 . -2.631 -0.472 1.891 16 . 34353 J32 C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 7.846 . -4.711 . 1.040 . -1.713 -1.465 1.601 17 . 34353 J32 C11 C11 C11 C13 . C . . N 0 . . . 1 yes no . . . . 6.511 . -4.891 . 0.651 . -0.406 -1.135 1.305 18 . 34353 J32 C4A C4A C4A C14 . C . . N 0 . . . 0 yes no . . . . 5.566 . -5.160 . 1.637 . -0.012 0.204 1.299 19 . 34353 J32 C14 C14 C14 C15 . C . . N 0 . . . 1 yes no . . . . 5.930 . -5.288 . 2.970 . -0.943 1.201 1.592 20 . 34353 J32 C13 C13 C13 C16 . C . . N 0 . . . 1 yes no . . . . 7.257 . -5.158 . 3.345 . -2.248 0.858 1.882 21 . 34353 J32 C15 C15 C15 C17 . C . . N 0 . . . 1 no no . . . . 4.155 . -5.242 . 1.421 . 1.342 0.553 0.993 22 . 34353 J32 C16 C16 C16 C18 . C . . N 0 . . . 1 no no . . . . 2.986 . -5.310 . 1.328 . 2.453 0.840 0.742 23 . 34353 J32 C8 C8 C8 C19 . C . . N 0 . . . 1 yes no . . . . -0.319 . -5.598 . 2.824 . 5.556 2.870 0.121 24 . 34353 J32 C8A C8A C8A C20 . C . . N 0 . . . 1 yes no . . . . -1.186 . -5.581 . 1.725 . 6.500 2.004 -0.166 25 . 34353 J32 C1B C1B C1B C21 . C . . N 0 . . . 0 yes no . . . . -0.671 . -5.485 . 0.418 . 6.171 0.568 -0.189 26 . 34353 J32 C1A C1A C1A C22 . C . . N 0 . . . 0 yes no . . . . -1.548 . -5.473 . -0.673 . 7.088 -0.319 -0.464 27 . 34353 J32 C3A C3A C3A C23 . C . . N 0 . . . 1 yes no . . . . -1.044 . -5.383 . -1.978 . 6.751 -1.755 -0.479 28 . 34353 J32 C5A C5A C5A C24 . C . . N 0 . . . 1 yes no . . . . 0.715 . -5.394 . 0.203 . 4.794 0.140 0.125 29 . 34353 J32 C1C C1C C1C C25 . C . . N 0 . . . 0 yes no . . . . -2.930 . -5.563 . -0.461 . 8.467 0.099 -0.771 30 . 34353 J32 C10 C10 C10 C26 . C . . N 0 . . . 1 yes no . . . . -3.438 . -5.667 . 0.839 . 8.803 1.533 -0.750 31 . 34353 J32 C9 C9 C9 C27 . C . . N 0 . . . 1 yes no . . . . -2.565 . -5.671 . 1.932 . 7.878 2.429 -0.465 32 . 34353 J32 C1' C1' C1' C28 . C . . N 0 . . . 1 no no . . . . 9.446 . -6.222 . 6.639 . -6.188 -2.159 -1.110 33 . 34353 J32 O3' O3' O3' O5 . O . . N 0 . . . 1 no no . . . . 8.928 . -6.652 . 7.781 . -4.814 -1.775 -1.199 34 . 34353 J32 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -4.873 . -5.625 . -1.386 . 10.375 -0.511 -1.271 35 . 34353 J32 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -3.982 . -5.433 . -3.688 . 9.815 -2.956 -1.305 36 . 34353 J32 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -1.540 . -5.286 . -4.071 . 7.631 -3.767 -0.829 37 . 34353 J32 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 0.726 . -5.270 . -3.199 . 5.277 -3.191 -0.216 38 . 34353 J32 H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 2.284 . -5.261 . -1.269 . 3.483 -1.453 0.338 39 . 34353 J32 H7 H7 H7 H6 . H . . N 0 . . . 1 no no . . . . 1.724 . -5.608 . 3.447 . 3.450 3.209 0.658 40 . 34353 J32 H15 H15 H15 H8 . H . . N 0 . . . 1 no no . . . . 8.566 . -2.247 . 9.569 . -8.698 2.940 -1.704 41 . 34353 J32 H2' H2' H2' H9 . H . . N 0 . . . 1 no no . . . . 10.075 . -4.295 . 7.372 . -7.943 -1.567 -0.010 42 . 34353 J32 H3' H3' H3' H10 . H . . N 0 . . . 1 no no . . . . 10.683 . -3.475 . 5.374 . -6.664 -0.481 1.860 43 . 34353 J32 H3'' H3'' H3'' H11 . H . . N 0 . . . 0 no no . . . . 8.942 . -3.347 . 4.951 . -6.266 -2.204 1.656 44 . 34353 J32 H4' H4' H4' H12 . H . . N 0 . . . 1 no no . . . . 10.318 . -5.276 . 2.162 . -4.479 -0.098 2.891 45 . 34353 J32 H4'' H4'' H4'' H13 . H . . N 0 . . . 0 no no . . . . 9.949 . -3.596 . 2.680 . -4.081 -1.821 2.687 46 . 34353 J32 H12 H12 H12 H14 . H . . N 0 . . . 1 no no . . . . 8.590 . -4.467 . 0.296 . -2.019 -2.500 1.606 47 . 34353 J32 H11 H11 H11 H15 . H . . N 0 . . . 1 no no . . . . 6.223 . -4.823 . -0.388 . 0.310 -1.911 1.079 48 . 34353 J32 H14 H14 H14 H16 . H . . N 0 . . . 1 no no . . . . 5.177 . -5.490 . 3.717 . -0.645 2.238 1.589 49 . 34353 J32 H13 H13 H13 H17 . H . . N 0 . . . 1 no no . . . . 7.542 . -5.299 . 4.377 . -2.971 1.628 2.105 50 . 34353 J32 H8 H8 H8 H18 . H . . N 0 . . . 1 no no . . . . -0.711 . -5.656 . 3.829 . 5.797 3.923 0.133 51 . 34353 J32 H10 H10 H10 H19 . H . . N 0 . . . 1 no no . . . . -4.503 . -5.744 . 0.998 . 9.812 1.852 -0.969 52 . 34353 J32 H9 H9 H9 H20 . H . . N 0 . . . 1 no no . . . . -2.957 . -5.744 . 2.936 . 8.132 3.479 -0.451 53 . 34353 J32 H1'' H1'' H1'' H21 . H . . N 0 . . . 0 no no . . . . 8.876 . -6.634 . 5.793 . -6.255 -3.183 -0.742 54 . 34353 J32 H1' H1' H1' H22 . H . . N 0 . . . 1 no no . . . . 10.496 . -6.541 . 6.563 . -6.647 -2.097 -2.097 55 . 34353 J32 H16 H16 H16 H23 . H . . N 0 . . . 1 no no . . . . 8.591 . -5.913 . 8.274 . -4.289 -2.328 -1.794 56 . 34353 J32 OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . 6.117 . -3.457 . 8.460 . -9.079 0.146 -2.201 57 . 34353 J32 HP3 HP3 HP3 HP3 . H . . N 0 . . . 1 no no . . . . 5.722 . -3.983 . 9.145 . -8.580 0.076 -3.026 58 . 34353 J32 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C3 C2 yes N 1 . 34353 J32 2 . SING C3 C3A yes N 2 . 34353 J32 3 . SING C2 C1 yes N 3 . 34353 J32 4 . DOUB C4 C3A yes N 4 . 34353 J32 5 . SING C4 C5 yes N 5 . 34353 J32 6 . SING C3A C1A yes N 6 . 34353 J32 7 . DOUB C1 C1C yes N 7 . 34353 J32 8 . DOUB C5 C5A yes N 8 . 34353 J32 9 . SING C1A C1C yes N 9 . 34353 J32 10 . DOUB C1A C1B yes N 10 . 34353 J32 11 . SING C1C C10 yes N 11 . 34353 J32 12 . SING C5A C1B yes N 12 . 34353 J32 13 . SING C5A C6 yes N 13 . 34353 J32 14 . SING C1B C8A yes N 14 . 34353 J32 15 . DOUB C11 C12 yes N 15 . 34353 J32 16 . SING C11 C4A yes N 16 . 34353 J32 17 . DOUB C10 C9 yes N 17 . 34353 J32 18 . SING C12 C2A yes N 18 . 34353 J32 19 . SING C6 C16 no N 19 . 34353 J32 20 . DOUB C6 C7 yes N 20 . 34353 J32 21 . TRIP C16 C15 no N 21 . 34353 J32 22 . SING C15 C4A no N 22 . 34353 J32 23 . DOUB C4A C14 yes N 23 . 34353 J32 24 . SING C8A C9 yes N 24 . 34353 J32 25 . DOUB C8A C8 yes N 25 . 34353 J32 26 . SING C2A C4' no N 26 . 34353 J32 27 . DOUB C2A C13 yes N 27 . 34353 J32 28 . SING C7 C8 yes N 28 . 34353 J32 29 . SING C4' O1 no N 29 . 34353 J32 30 . SING C14 C13 yes N 30 . 34353 J32 31 . SING O1 C3' no N 31 . 34353 J32 32 . SING C3' C2' no N 32 . 34353 J32 33 . SING C2' C1' no N 33 . 34353 J32 34 . SING C2' O5' no N 34 . 34353 J32 35 . SING C1' O3' no N 35 . 34353 J32 36 . SING O5' P no N 36 . 34353 J32 37 . SING P OP2 no N 37 . 34353 J32 38 . DOUB P OP1 no N 38 . 34353 J32 39 . SING C1 H1 no N 39 . 34353 J32 40 . SING C2 H2 no N 40 . 34353 J32 41 . SING C3 H3 no N 41 . 34353 J32 42 . SING C4 H4 no N 42 . 34353 J32 43 . SING C5 H5 no N 43 . 34353 J32 44 . SING C7 H7 no N 44 . 34353 J32 45 . SING OP2 H15 no N 45 . 34353 J32 46 . SING C2' H2' no N 46 . 34353 J32 47 . SING C3' H3' no N 47 . 34353 J32 48 . SING C3' H3'' no N 48 . 34353 J32 49 . SING C4' H4' no N 49 . 34353 J32 50 . SING C4' H4'' no N 50 . 34353 J32 51 . SING C12 H12 no N 51 . 34353 J32 52 . SING C11 H11 no N 52 . 34353 J32 53 . SING C14 H14 no N 53 . 34353 J32 54 . SING C13 H13 no N 54 . 34353 J32 55 . SING C8 H8 no N 55 . 34353 J32 56 . SING C10 H10 no N 56 . 34353 J32 57 . SING C9 H9 no N 57 . 34353 J32 58 . SING C1' H1'' no N 58 . 34353 J32 59 . SING C1' H1' no N 59 . 34353 J32 60 . SING O3' H16 no N 60 . 34353 J32 61 . SING P OP3 no N 61 . 34353 J32 62 . SING OP3 HP3 no N 62 . 34353 J32 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34353 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM Triplex-TINA, 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 Triplex-TINA 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 34353 1 2 Triplex-TINA 'natural abundance' . . 2 $entity_2 . . 0.5 . . mM . . . . 34353 1 3 Triplex-TINA 'natural abundance' . . 3 $entity_3 . . 0.5 . . mM . . . . 34353 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34353 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM Triplex-TINA, 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 Triplex-TINA 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 34353 2 2 Triplex-TINA 'natural abundance' . . 2 $entity_2 . . 0.5 . . mM . . . . 34353 2 3 Triplex-TINA 'natural abundance' . . 3 $entity_3 . . 0.5 . . mM . . . . 34353 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 34353 _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' 125 . mM 34353 1 pH 7.0 . pH 34353 1 pressure 1 . atm 34353 1 temperature 279.6 . K 34353 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 34353 _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' 125 . mM 34353 2 pH 7 . pH 34353 2 pressure 1 . atm 34353 2 temperature 300.4 . K 34353 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34353 _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' . . 34353 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 34353 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34353 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34353 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34353 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34353 _Software.ID 3 _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' . . 34353 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34353 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34353 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34353 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 34353 _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 . 600 . . . 34353 1 2 NMR_spectrometer_2 Bruker AVANCE . 800 . . . 34353 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 34353 _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 . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34353 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34353 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34353 1 4 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34353 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34353 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34353 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34353 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 34353 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . 34353 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 34353 _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' . . . 34353 1 2 '2D 1H-1H TOCSY' . . . 34353 1 3 '2D 1H-1H NOESY' . . . 34353 1 4 '2D DQF-COSY' . . . 34353 1 5 '2D 1H-1H NOESY' . . . 34353 1 6 '2D 1H-1H TOCSY' . . . 34353 1 7 '2D 1H-1H NOESY' . . . 34353 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 DT H1' H 1 6.137 . . . . . . . B 1 DT H1' . 34353 1 2 . 1 . 1 1 1 DT H2' H 1 2.366 . . . . . . . B 1 DT H2' . 34353 1 3 . 1 . 1 1 1 DT H2'' H 1 2.666 . . . . . . . B 1 DT H2'' . 34353 1 4 . 1 . 1 1 1 DT H3 H 1 13.057 . . . . . . . B 1 DT H3 . 34353 1 5 . 1 . 1 1 1 DT H3' H 1 4.788 . . . . . . . B 1 DT H3' . 34353 1 6 . 1 . 1 1 1 DT H4' H 1 4.171 . . . . . . . B 1 DT H4' . 34353 1 7 . 1 . 1 1 1 DT H5' H 1 3.800 . . . . . . . B 1 DT H5' . 34353 1 8 . 1 . 1 1 1 DT H5'' H 1 3.800 . . . . . . . B 1 DT H5'' . 34353 1 9 . 1 . 1 1 1 DT H6 H 1 7.752 . . . . . . . B 1 DT H6 . 34353 1 10 . 1 . 1 1 1 DT H71 H 1 1.865 . . . . . . . B 1 DT H71 . 34353 1 11 . 1 . 1 1 1 DT H72 H 1 1.865 . . . . . . . B 1 DT H72 . 34353 1 12 . 1 . 1 1 1 DT H73 H 1 1.865 . . . . . . . B 1 DT H73 . 34353 1 13 . 1 . 1 2 2 DC H1' H 1 6.193 . . . . . . . B 2 DC H1' . 34353 1 14 . 1 . 1 2 2 DC H2' H 1 2.315 . . . . . . . B 2 DC H2' . 34353 1 15 . 1 . 1 2 2 DC H2'' H 1 2.668 . . . . . . . B 2 DC H2'' . 34353 1 16 . 1 . 1 2 2 DC H4' H 1 4.271 . . . . . . . B 2 DC H4' . 34353 1 17 . 1 . 1 2 2 DC H5 H 1 5.738 . . . . . . . B 2 DC H5 . 34353 1 18 . 1 . 1 2 2 DC H6 H 1 7.676 . . . . . . . B 2 DC H6 . 34353 1 19 . 1 . 1 2 2 DC H41 H 1 8.941 . . . . . . . B 2 DC H41 . 34353 1 20 . 1 . 1 2 2 DC H42 H 1 7.354 . . . . . . . B 2 DC H42 . 34353 1 21 . 1 . 1 3 3 DC H1' H 1 6.048 . . . . . . . B 3 DC H1' . 34353 1 22 . 1 . 1 3 3 DC H2' H 1 2.246 . . . . . . . B 3 DC H2' . 34353 1 23 . 1 . 1 3 3 DC H2'' H 1 2.695 . . . . . . . B 3 DC H2'' . 34353 1 24 . 1 . 1 3 3 DC H4' H 1 4.258 . . . . . . . B 3 DC H4' . 34353 1 25 . 1 . 1 3 3 DC H5 H 1 5.495 . . . . . . . B 3 DC H5 . 34353 1 26 . 1 . 1 3 3 DC H6 H 1 7.559 . . . . . . . B 3 DC H6 . 34353 1 27 . 1 . 1 3 3 DC H41 H 1 9.100 . . . . . . . B 3 DC H41 . 34353 1 28 . 1 . 1 3 3 DC H42 H 1 7.009 . . . . . . . B 3 DC H42 . 34353 1 29 . 1 . 1 4 4 DT H1' H 1 5.846 . . . . . . . B 4 DT H1' . 34353 1 30 . 1 . 1 4 4 DT H2' H 1 2.057 . . . . . . . B 4 DT H2' . 34353 1 31 . 1 . 1 4 4 DT H2'' H 1 2.495 . . . . . . . B 4 DT H2'' . 34353 1 32 . 1 . 1 4 4 DT H3 H 1 14.159 . . . . . . . B 4 DT H3 . 34353 1 33 . 1 . 1 4 4 DT H4' H 1 4.017 . . . . . . . B 4 DT H4' . 34353 1 34 . 1 . 1 4 4 DT H6 H 1 7.352 . . . . . . . B 4 DT H6 . 34353 1 35 . 1 . 1 4 4 DT H71 H 1 1.723 . . . . . . . B 4 DT H71 . 34353 1 36 . 1 . 1 4 4 DT H72 H 1 1.723 . . . . . . . B 4 DT H72 . 34353 1 37 . 1 . 1 4 4 DT H73 H 1 1.723 . . . . . . . B 4 DT H73 . 34353 1 38 . 1 . 1 5 5 DC H1' H 1 6.347 . . . . . . . B 5 DC H1' . 34353 1 39 . 1 . 1 5 5 DC H2' H 1 2.580 . . . . . . . B 5 DC H2' . 34353 1 40 . 1 . 1 5 5 DC H2'' H 1 2.822 . . . . . . . B 5 DC H2'' . 34353 1 41 . 1 . 1 5 5 DC H4' H 1 4.202 . . . . . . . B 5 DC H4' . 34353 1 42 . 1 . 1 5 5 DC H5 H 1 5.820 . . . . . . . B 5 DC H5 . 34353 1 43 . 1 . 1 5 5 DC H6 H 1 7.599 . . . . . . . B 5 DC H6 . 34353 1 44 . 1 . 1 5 5 DC H41 H 1 8.664 . . . . . . . B 5 DC H41 . 34353 1 45 . 1 . 1 5 5 DC H42 H 1 7.258 . . . . . . . B 5 DC H42 . 34353 1 46 . 1 . 1 6 6 DC H1' H 1 6.030 . . . . . . . B 6 DC H1' . 34353 1 47 . 1 . 1 6 6 DC H2' H 1 2.207 . . . . . . . B 6 DC H2' . 34353 1 48 . 1 . 1 6 6 DC H2'' H 1 2.486 . . . . . . . B 6 DC H2'' . 34353 1 49 . 1 . 1 6 6 DC H3' H 1 4.710 . . . . . . . B 6 DC H3' . 34353 1 50 . 1 . 1 6 6 DC H4' H 1 4.325 . . . . . . . B 6 DC H4' . 34353 1 51 . 1 . 1 6 6 DC H5 H 1 5.816 . . . . . . . B 6 DC H5 . 34353 1 52 . 1 . 1 6 6 DC H5' H 1 4.243 . . . . . . . B 6 DC H5' . 34353 1 53 . 1 . 1 6 6 DC H5'' H 1 4.243 . . . . . . . B 6 DC H5'' . 34353 1 54 . 1 . 1 6 6 DC H6 H 1 7.746 . . . . . . . B 6 DC H6 . 34353 1 55 . 1 . 1 6 6 DC H41 H 1 8.558 . . . . . . . B 6 DC H41 . 34353 1 56 . 1 . 1 6 6 DC H42 H 1 7.024 . . . . . . . B 6 DC H42 . 34353 1 57 . 1 . 1 7 7 DT H1' H 1 6.317 . . . . . . . B 7 DT H1' . 34353 1 58 . 1 . 1 7 7 DT H2' H 1 2.349 . . . . . . . B 7 DT H2' . 34353 1 59 . 1 . 1 7 7 DT H2'' H 1 2.538 . . . . . . . B 7 DT H2'' . 34353 1 60 . 1 . 1 7 7 DT H3' H 1 4.874 . . . . . . . B 7 DT H3' . 34353 1 61 . 1 . 1 7 7 DT H4' H 1 4.226 . . . . . . . B 7 DT H4' . 34353 1 62 . 1 . 1 7 7 DT H5' H 1 3.939 . . . . . . . B 7 DT H5' . 34353 1 63 . 1 . 1 7 7 DT H5'' H 1 3.939 . . . . . . . B 7 DT H5'' . 34353 1 64 . 1 . 1 7 7 DT H6 H 1 7.590 . . . . . . . B 7 DT H6 . 34353 1 65 . 1 . 1 7 7 DT H71 H 1 1.634 . . . . . . . B 7 DT H71 . 34353 1 66 . 1 . 1 7 7 DT H72 H 1 1.634 . . . . . . . B 7 DT H72 . 34353 1 67 . 1 . 1 7 7 DT H73 H 1 1.634 . . . . . . . B 7 DT H73 . 34353 1 68 . 2 . 2 1 1 DA H1' H 1 5.952 . . . . . . . C 8 DA H1' . 34353 1 69 . 2 . 2 1 1 DA H2' H 1 2.774 . . . . . . . C 8 DA H2' . 34353 1 70 . 2 . 2 1 1 DA H2'' H 1 2.972 . . . . . . . C 8 DA H2'' . 34353 1 71 . 2 . 2 1 1 DA H4' H 1 4.245 . . . . . . . C 8 DA H4' . 34353 1 72 . 2 . 2 1 1 DA H8 H 1 8.011 . . . . . . . C 8 DA H8 . 34353 1 73 . 2 . 2 1 1 DA H61 H 1 6.729 . . . . . . . C 8 DA H61 . 34353 1 74 . 2 . 2 1 1 DA H62 H 1 7.620 . . . . . . . C 8 DA H62 . 34353 1 75 . 2 . 2 2 2 DG H1 H 1 12.831 . . . . . . . C 9 DG H1 . 34353 1 76 . 2 . 2 2 2 DG H1' H 1 5.744 . . . . . . . C 9 DG H1' . 34353 1 77 . 2 . 2 2 2 DG H2' H 1 2.559 . . . . . . . C 9 DG H2' . 34353 1 78 . 2 . 2 2 2 DG H2'' H 1 2.761 . . . . . . . C 9 DG H2'' . 34353 1 79 . 2 . 2 2 2 DG H4' H 1 4.368 . . . . . . . C 9 DG H4' . 34353 1 80 . 2 . 2 2 2 DG H8 H 1 7.645 . . . . . . . C 9 DG H8 . 34353 1 81 . 2 . 2 3 3 DG H1 H 1 13.017 . . . . . . . C 10 DG H1 . 34353 1 82 . 2 . 2 3 3 DG H1' H 1 5.966 . . . . . . . C 10 DG H1' . 34353 1 83 . 2 . 2 3 3 DG H2' H 1 2.492 . . . . . . . C 10 DG H2' . 34353 1 84 . 2 . 2 3 3 DG H2'' H 1 2.732 . . . . . . . C 10 DG H2'' . 34353 1 85 . 2 . 2 3 3 DG H8 H 1 7.331 . . . . . . . C 10 DG H8 . 34353 1 86 . 2 . 2 3 3 DG H21 H 1 8.526 . . . . . . . C 10 DG H21 . 34353 1 87 . 2 . 2 3 3 DG H22 H 1 7.082 . . . . . . . C 10 DG H22 . 34353 1 88 . 2 . 2 4 4 DA H1' H 1 5.656 . . . . . . . C 11 DA H1' . 34353 1 89 . 2 . 2 4 4 DA H2 H 1 7.196 . . . . . . . C 11 DA H2 . 34353 1 90 . 2 . 2 4 4 DA H2' H 1 2.134 . . . . . . . C 11 DA H2' . 34353 1 91 . 2 . 2 4 4 DA H2'' H 1 2.481 . . . . . . . C 11 DA H2'' . 34353 1 92 . 2 . 2 4 4 DA H8 H 1 6.762 . . . . . . . C 11 DA H8 . 34353 1 93 . 2 . 2 4 4 DA H61 H 1 7.650 . . . . . . . C 11 DA H61 . 34353 1 94 . 2 . 2 4 4 DA H62 H 1 6.701 . . . . . . . C 11 DA H62 . 34353 1 95 . 2 . 2 5 5 DG H1 H 1 13.175 . . . . . . . C 12 DG H1 . 34353 1 96 . 2 . 2 5 5 DG H1' H 1 5.882 . . . . . . . C 12 DG H1' . 34353 1 97 . 2 . 2 5 5 DG H2' H 1 2.502 . . . . . . . C 12 DG H2' . 34353 1 98 . 2 . 2 5 5 DG H2'' H 1 2.804 . . . . . . . C 12 DG H2'' . 34353 1 99 . 2 . 2 5 5 DG H4' H 1 4.403 . . . . . . . C 12 DG H4' . 34353 1 100 . 2 . 2 5 5 DG H8 H 1 7.188 . . . . . . . C 12 DG H8 . 34353 1 101 . 2 . 2 6 6 DG H1 H 1 13.058 . . . . . . . C 13 DG H1 . 34353 1 102 . 2 . 2 6 6 DG H1' H 1 5.836 . . . . . . . C 13 DG H1' . 34353 1 103 . 2 . 2 6 6 DG H2' H 1 2.569 . . . . . . . C 13 DG H2' . 34353 1 104 . 2 . 2 6 6 DG H2'' H 1 2.881 . . . . . . . C 13 DG H2'' . 34353 1 105 . 2 . 2 6 6 DG H4' H 1 4.348 . . . . . . . C 13 DG H4' . 34353 1 106 . 2 . 2 6 6 DG H8 H 1 7.319 . . . . . . . C 13 DG H8 . 34353 1 107 . 2 . 2 7 7 DA H1' H 1 6.217 . . . . . . . C 14 DA H1' . 34353 1 108 . 2 . 2 7 7 DA H2 H 1 8.089 . . . . . . . C 14 DA H2 . 34353 1 109 . 2 . 2 7 7 DA H2' H 1 2.397 . . . . . . . C 14 DA H2' . 34353 1 110 . 2 . 2 7 7 DA H2'' H 1 2.579 . . . . . . . C 14 DA H2'' . 34353 1 111 . 2 . 2 7 7 DA H8 H 1 7.935 . . . . . . . C 14 DA H8 . 34353 1 112 . 2 . 2 7 7 DA H61 H 1 7.494 . . . . . . . C 14 DA H61 . 34353 1 113 . 2 . 2 7 7 DA H62 H 1 7.782 . . . . . . . C 14 DA H62 . 34353 1 114 . 3 . 3 1 1 DT H1' H 1 5.513 . . . . . . . A 15 DT H1' . 34353 1 115 . 3 . 3 1 1 DT H2' H 1 1.560 . . . . . . . A 15 DT H2' . 34353 1 116 . 3 . 3 1 1 DT H2'' H 1 1.952 . . . . . . . A 15 DT H2'' . 34353 1 117 . 3 . 3 1 1 DT H3 H 1 12.427 . . . . . . . A 15 DT H3 . 34353 1 118 . 3 . 3 1 1 DT H3' H 1 4.630 . . . . . . . A 15 DT H3' . 34353 1 119 . 3 . 3 1 1 DT H4' H 1 3.870 . . . . . . . A 15 DT H4' . 34353 1 120 . 3 . 3 1 1 DT H5' H 1 3.812 . . . . . . . A 15 DT H5' . 34353 1 121 . 3 . 3 1 1 DT H5'' H 1 3.662 . . . . . . . A 15 DT H5'' . 34353 1 122 . 3 . 3 1 1 DT H6 H 1 7.208 . . . . . . . A 15 DT H6 . 34353 1 123 . 3 . 3 1 1 DT H71 H 1 1.925 . . . . . . . A 15 DT H71 . 34353 1 124 . 3 . 3 1 1 DT H72 H 1 1.925 . . . . . . . A 15 DT H72 . 34353 1 125 . 3 . 3 1 1 DT H73 H 1 1.925 . . . . . . . A 15 DT H73 . 34353 1 126 . 3 . 3 2 2 DG H1 H 1 12.864 . . . . . . . A 16 DG H1 . 34353 1 127 . 3 . 3 2 2 DG H8 H 1 7.949 . . . . . . . A 16 DG H8 . 34353 1 128 . 3 . 3 3 3 DG H1 H 1 12.732 . . . . . . . A 17 DG H1 . 34353 1 129 . 3 . 3 3 3 DG H1' H 1 5.681 . . . . . . . A 17 DG H1' . 34353 1 130 . 3 . 3 3 3 DG H2' H 1 2.870 . . . . . . . A 17 DG H2' . 34353 1 131 . 3 . 3 3 3 DG H2'' H 1 2.260 . . . . . . . A 17 DG H2'' . 34353 1 132 . 3 . 3 3 3 DG H8 H 1 7.958 . . . . . . . A 17 DG H8 . 34353 1 133 . 3 . 3 4 4 DT H1' H 1 6.070 . . . . . . . A 18 DT H1' . 34353 1 134 . 3 . 3 4 4 DT H2' H 1 1.083 . . . . . . . A 18 DT H2' . 34353 1 135 . 3 . 3 4 4 DT H2'' H 1 1.664 . . . . . . . A 18 DT H2'' . 34353 1 136 . 3 . 3 4 4 DT H3 H 1 13.083 . . . . . . . A 18 DT H3 . 34353 1 137 . 3 . 3 4 4 DT H4' H 1 4.069 . . . . . . . A 18 DT H4' . 34353 1 138 . 3 . 3 4 4 DT H6 H 1 7.033 . . . . . . . A 18 DT H6 . 34353 1 139 . 3 . 3 4 4 DT H71 H 1 1.965 . . . . . . . A 18 DT H71 . 34353 1 140 . 3 . 3 4 4 DT H72 H 1 1.965 . . . . . . . A 18 DT H72 . 34353 1 141 . 3 . 3 4 4 DT H73 H 1 1.965 . . . . . . . A 18 DT H73 . 34353 1 142 . 3 . 3 5 5 DG H1 H 1 13.708 . . . . . . . A 19 DG H1 . 34353 1 143 . 3 . 3 5 5 DG H1' H 1 5.619 . . . . . . . A 19 DG H1' . 34353 1 144 . 3 . 3 5 5 DG H2' H 1 2.616 . . . . . . . A 19 DG H2' . 34353 1 145 . 3 . 3 5 5 DG H2'' H 1 2.586 . . . . . . . A 19 DG H2'' . 34353 1 146 . 3 . 3 5 5 DG H4' H 1 4.298 . . . . . . . A 19 DG H4' . 34353 1 147 . 3 . 3 5 5 DG H8 H 1 7.583 . . . . . . . A 19 DG H8 . 34353 1 148 . 3 . 3 5 5 DG H22 H 1 10.324 . . . . . . . A 19 DG H22 . 34353 1 149 . 3 . 3 6 6 J32 H1 H 1 7.451 . . . . . . . A 20 J32 H1 . 34353 1 150 . 3 . 3 6 6 J32 H2 H 1 6.850 . . . . . . . A 20 J32 H2 . 34353 1 151 . 3 . 3 6 6 J32 H3 H 1 7.479 . . . . . . . A 20 J32 H3 . 34353 1 152 . 3 . 3 6 6 J32 H4 H 1 7.608 . . . . . . . A 20 J32 H4 . 34353 1 153 . 3 . 3 6 6 J32 H5 H 1 7.299 . . . . . . . A 20 J32 H5 . 34353 1 154 . 3 . 3 6 6 J32 H7 H 1 6.700 . . . . . . . A 20 J32 H7 . 34353 1 155 . 3 . 3 6 6 J32 H8 H 1 6.756 . . . . . . . A 20 J32 H8 . 34353 1 156 . 3 . 3 6 6 J32 H9 H 1 8.034 . . . . . . . A 20 J32 H9 . 34353 1 157 . 3 . 3 6 6 J32 H10 H 1 7.718 . . . . . . . A 20 J32 H10 . 34353 1 158 . 3 . 3 6 6 J32 H11 H 1 6.667 . . . . . . . A 20 J32 H11 . 34353 1 159 . 3 . 3 6 6 J32 H12 H 1 6.686 . . . . . . . A 20 J32 H12 . 34353 1 160 . 3 . 3 6 6 J32 H13 H 1 6.713 . . . . . . . A 20 J32 H13 . 34353 1 161 . 3 . 3 6 6 J32 H14 H 1 6.713 . . . . . . . A 20 J32 H14 . 34353 1 162 . 3 . 3 7 7 DG H1 H 1 12.463 . . . . . . . A 21 DG H1 . 34353 1 163 . 3 . 3 7 7 DG H1' H 1 6.160 . . . . . . . A 21 DG H1' . 34353 1 164 . 3 . 3 7 7 DG H2' H 1 2.779 . . . . . . . A 21 DG H2' . 34353 1 165 . 3 . 3 7 7 DG H2'' H 1 2.779 . . . . . . . A 21 DG H2'' . 34353 1 166 . 3 . 3 7 7 DG H3' H 1 4.721 . . . . . . . A 21 DG H3' . 34353 1 167 . 3 . 3 7 7 DG H4' H 1 4.457 . . . . . . . A 21 DG H4' . 34353 1 168 . 3 . 3 7 7 DG H8 H 1 7.910 . . . . . . . A 21 DG H8 . 34353 1 169 . 3 . 3 8 8 DT H1' H 1 6.427 . . . . . . . A 22 DT H1' . 34353 1 170 . 3 . 3 8 8 DT H2' H 1 2.290 . . . . . . . A 22 DT H2' . 34353 1 171 . 3 . 3 8 8 DT H2'' H 1 2.210 . . . . . . . A 22 DT H2'' . 34353 1 172 . 3 . 3 8 8 DT H3 H 1 12.462 . . . . . . . A 22 DT H3 . 34353 1 173 . 3 . 3 8 8 DT H3' H 1 4.622 . . . . . . . A 22 DT H3' . 34353 1 174 . 3 . 3 8 8 DT H4' H 1 4.284 . . . . . . . A 22 DT H4' . 34353 1 175 . 3 . 3 8 8 DT H6 H 1 7.610 . . . . . . . A 22 DT H6 . 34353 1 176 . 3 . 3 8 8 DT H71 H 1 1.282 . . . . . . . A 22 DT H71 . 34353 1 177 . 3 . 3 8 8 DT H72 H 1 1.282 . . . . . . . A 22 DT H72 . 34353 1 178 . 3 . 3 8 8 DT H73 H 1 1.282 . . . . . . . A 22 DT H73 . 34353 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 34353 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 ATOM1 ATOM2 NOTE T1H1'-H6 6.135 7.752 1 T H1' 1 T H6 T1H1'-C2H5 6.138 5.736 1 T H1' 2 C H5 T1H1'-C2H6 6.139 7.677 1 T H1' 2 C H6 T1H1'-A14H2 6.132 8.084 1 T H1' 14 A H2 T1H2"-H1' 2.663 6.135 1 T H2" 1 T H1' T1H2"-H6 2.665 7.754 1 T H2" 1 T H6 T1H2'-H1' 2.360 6.135 1 T H2' 1 T H1' T1H2'-H6 2.361 7.752 1 T H2' 1 T H6 T1H2'-C2H5 2.359 5.736 1 T H2' 2 C H5 T1H2'-C2H6 2.368 7.678 1 T H2' 2 C H6 T1H3'-H1' 4.787 6.134 1 T H3' 1 T H1' T1H3'-H6 4.789 7.752 1 T H3' 1 T H6 T1H4'-H1' 4.170 6.135 1 T H4' 1 T H1' T1H4'-H6 4.171 7.752 1 T H4' 1 T H6 T1H6-H1' 7.752 6.137 1 T H6 1 T H1' T1C7-H1' 1.862 6.136 1 T C7 1 T H1' T1C7-H6 1.862 7.752 1 T C7 1 T H6 T1C7-C2H5 1.861 5.734 1 T C7 2 C H5 T1Q5'-H1' 3.799 6.135 1 T Q5' 1 T H1' T1Q5'-H6 3.800 7.752 1 T Q5' 1 T H6 C2H1'-H6 6.193 7.680 2 C H1' 2 C H6 C2H1'-C3H5 6.190 5.491 2 C H1' 3 C H5 C2H1'-C3H6 6.193 7.560 2 C H1' 3 C H6 C2H1'-A14H2 6.197 8.086 2 C H1' 14 A H2 C2H2"-H1' 2.664 6.192 2 C H2" 2 C H1' C2H2"-H5 2.669 5.735 2 C H2" 2 C H5 C2H2"-H6 2.665 7.677 2 C H2" 2 C H6 C2H2"-C3H5 2.663 5.491 2 C H2" 3 C H5 C2H2'-H1' 2.314 6.195 2 C H2' 2 C H1' C2H2'-H5 2.315 5.737 2 C H2' 2 C H5 C2H2'-H6 2.317 7.678 2 C H2' 2 C H6 C2H2'-C3H5 2.310 5.490 2 C H2' 3 C H5 C2H4'-H1' 4.271 6.194 2 C H4' 2 C H1' C2H4'-H6 4.271 7.677 2 C H4' 2 C H6 C2H5-H6 5.740 7.675 2 C H5 2 C H6 C2H5-C3H5 5.736 5.493 2 C H5 3 C H5 C2H6-T1H1' 7.677 6.139 2 C H6 1 T H1' C2H6-H1' 7.680 6.193 2 C H6 2 C H1' C2H6-H5 7.675 5.740 2 C H6 2 C H5 C2H6-C3H5 7.676 5.491 2 C H6 3 C H5 C3H1'-H6 6.050 7.560 3 C H1' 3 C H6 C3H1'-T4H6 6.047 7.353 3 C H1' 4 T H6 C3H2"-H1' 2.692 6.050 3 C H2" 3 C H1' C3H2"-H6 2.695 7.561 3 C H2" 3 C H6 C3H2"-T4H6 2.701 7.353 3 C H2" 4 T H6 C3H2'-H1' 2.251 6.047 3 C H2' 3 C H1' C3H2'-H5 2.239 5.490 3 C H2' 3 C H5 C3H2'-H6 2.240 7.562 3 C H2' 3 C H6 C3H2'-T4H6 2.239 7.354 3 C H2' 4 T H6 C3H4'-H1' 4.258 6.048 3 C H4' 3 C H1' C3H4'-H6 4.257 7.563 3 C H4' 3 C H6 C3H5-C2H6 5.490 7.677 3 C H5 2 C H6 C3H5-H6 5.494 7.559 3 C H5 3 C H6 C3H6-C2H1' 7.560 6.194 3 C H6 2 C H1' C3H6-H1' 7.560 6.050 3 C H6 3 C H1' C3H6-H5 7.559 5.497 3 C H6 3 C H5 T4H1'-H6 5.845 7.352 4 T H1' 4 T H6 T4H1'-C5H6 5.846 7.601 4 T H1' 5 C H6 T4H2"-H1' 2.489 5.846 4 T H2" 4 T H1' T4H2"-H6 2.493 7.351 4 T H2" 4 T H6 T4H2'-H1' 2.053 5.844 4 T H2' 4 T H1' T4H2'-H6 2.058 7.352 4 T H2' 4 T H6 T4H2'-C5H5 2.055 5.771 4 T H2' 5 C H5 T4H2'-C5H6 2.054 7.601 4 T H2' 5 C H6 T4H4'-H1' 4.017 5.843 4 T H4' 4 T H1' T4H6-C3H1' 7.354 6.048 4 T H6 3 C H1' T4H6-H1' 7.352 5.845 4 T H6 4 T H1' T4H6-C5H5 7.353 5.772 4 T H6 5 C H5 T4C7-C3H1' 1.722 6.045 4 T C7 3 C H1' T4C7-C3H5 1.722 5.492 4 T C7 3 C H5 T4C7-C3H6 1.722 7.562 4 T C7 3 C H6 T4C7-H6 1.723 7.354 4 T C7 4 T H6 T4C7-C5H5 1.722 5.770 4 T C7 5 C H5 C5H1'-H6 6.349 7.605 5 C H1' 5 C H6 C5H2"-H1' 2.821 6.347 5 C H2" 5 C H1' C5H2"-H6 2.824 7.606 5 C H2" 5 C H6 C5H2'-H1' 2.599 6.344 5 C H2' 5 C H1' C5H4'-H1' 4.202 6.345 5 C H4' 5 C H1' C5H5-T4H6 5.772 7.353 5 C H5 4 T H6 C5H5-H6 5.773 7.600 5 C H5 5 C H6 C5H6-T4H1' 7.599 5.845 5 C H6 4 T H1' C5H6-H1' 7.605 6.349 5 C H6 5 C H1' C5H6-H5 7.600 5.773 5 C H6 5 C H5 C6H1'-H6 6.027 7.748 6 C H1' 6 C H6 C6H1'-T7H6 6.033 7.597 6 C H1' 7 T H6 C6H2"-H1' 2.483 6.029 6 C H2" 6 C H1' C6H2"-H6 2.484 7.747 6 C H2" 6 C H6 C6H2'-H1' 2.208 6.028 6 C H2' 6 C H1' C6H2'-H5 2.206 5.814 6 C H2' 6 C H5 C6H2'-H6 2.204 7.747 6 C H2' 6 C H6 C6H3'-H1' 4.711 6.028 6 C H3' 6 C H1' C6H3'-H6 4.710 7.748 6 C H3' 6 C H6 C6H4'-H1' 4.322 6.027 6 C H4' 6 C H1' C6H4'-H6 4.327 7.749 6 C H4' 6 C H6 C6H5-H6 5.819 7.748 6 C H5 6 C H6 C6H6-H1' 7.747 6.030 6 C H6 6 C H1' C6H6-H5 7.748 5.819 6 C H6 6 C H5 C6Q5'-H1' 4.243 6.030 6 C Q5' 6 C H1' C6Q5'-H6 4.243 7.745 6 C Q5' 6 C H6 T7H1'-H6 6.320 7.593 7 T H1' 7 T H6 T7H2"-H1' 2.540 6.315 7 T H2" 7 T H1' T7H2"-H6 2.540 7.590 7 T H2" 7 T H6 T7H2'-H1' 2.346 6.314 7 T H2' 7 T H1' T7H2'-H6 2.347 7.592 7 T H2' 7 T H6 T7H3'-H1' 4.864 6.313 7 T H3' 7 T H1' T7H3'-H6 4.885 7.589 7 T H3' 7 T H6 T7H4'-H1' 4.223 6.313 7 T H4' 7 T H1' T7H4'-H6 4.228 7.592 7 T H4' 7 T H6 T7H6-C6H1' 7.597 6.033 7 T H6 6 C H1' T7H6-H1' 7.592 6.323 7 T H6 7 T H1' T7C7-C6H1' 1.632 6.030 7 T C7 6 C H1' T7C7-C6H5 1.632 5.815 7 T C7 6 C H5 T7C7-C6H6 1.632 7.749 7 T C7 6 C H6 T7C7-H1' 1.629 6.313 7 T C7 7 T H1' T7C7-H6 1.632 7.590 7 T C7 7 T H6 T7Q5'-H1' 3.936 6.316 7 T Q5' 7 T H1' T7Q5'-H6 3.943 7.593 7 T Q5' 7 T H6 A8H1'-H8 5.952 8.007 8 A H1' 8 A H8 A8H1'-G9H8 5.953 7.642 8 A H1' 9 G H8 A8H2"-H1' 2.971 5.950 8 A H2" 8 A H1' A8H2"-H8 2.960 8.008 8 A H2" 8 A H8 A8H2"-G9H8 2.973 7.644 8 A H2" 9 G H8 A8H2'-H1' 2.762 5.955 8 A H2' 8 A H1' A8H2'-H8 2.775 8.006 8 A H2' 8 A H8 A8H2'-G9H8 2.774 7.643 8 A H2' 9 G H8 A8H4'-H1' 4.244 5.951 8 A H4' 8 A H1' A8H4'-H8 4.246 8.009 8 A H4' 8 A H8 A8H8-H1' 8.007 5.955 8 A H8 8 A H1' A8H8-G9H8 8.008 7.641 8 A H8 9 G H8 G9H1'-H8 5.758 7.643 9 G H1' 9 G H8 G9H2"-H8 2.761 7.645 9 G H2" 9 G H8 G9H2'-H1' 2.685 5.758 9 G H2' 9 G H1' G9H2'-H8 2.682 7.645 9 G H2' 9 G H8 G9H2''-H1' 2.773 5.758 9 G H2'' 9 G H1' G9H4'-H1' 4.368 5.762 9 G H4' 9 G H1' G9H8-A8H1' 7.642 5.953 9 G H8 8 A H1' G9H8-A8H8 7.641 8.008 9 G H8 8 A H8 G9H8-H1' 7.639 5.736 9 G H8 9 G H1' G10H1'-H8 5.963 7.326 10 G H1' 10 G H8 G10H1'-A11H8 5.962 6.763 10 G H1' 11 A H8 G10H2"-H8 2.724 7.326 10 G H2" 10 G H8 G10H2"-A11H8 2.730 6.763 10 G H2" 11 A H8 G10H2'-H1' 2.480 5.965 10 G H2' 10 G H1' G10H2'-H8 2.483 7.325 10 G H2' 10 G H8 G10H2'-A11H8 2.479 6.763 10 G H2' 11 A H8 G10H2''-H1' 2.726 5.967 10 G H2'' 10 G H1' G10H8-H1' 7.326 5.964 10 G H8 10 G H1' G10H8-A11H8 7.326 6.764 10 G H8 11 A H8 A11H1'-H8 5.653 6.764 11 A H1' 11 A H8 A11H1'-G12H8 5.656 7.185 11 A H1' 12 G H8 A11H2"-H1' 2.471 5.664 11 A H2" 11 A H1' A11H2"-H8 2.470 6.766 11 A H2" 11 A H8 A11H2"-G12H8 2.480 7.185 11 A H2" 12 G H8 A11H2'-H1' 2.129 5.656 11 A H2' 11 A H1' A11H2'-H8 2.131 6.765 11 A H2' 11 A H8 A11H2'-G12H8 2.129 7.184 11 A H2' 12 G H8 A11H8-G10H1' 6.763 5.962 11 A H8 10 G H1' A11H8-G10H8 6.765 7.327 11 A H8 10 G H8 A11H8-H1' 6.764 5.653 11 A H8 11 A H1' G12H1'-H8 5.880 7.185 12 G H1' 12 G H8 G12H1'-G13H8 5.882 7.288 12 G H1' 13 G H8 G12H2"-H1' 2.802 5.882 12 G H2" 12 G H1' G12H2"-H8 2.798 7.180 12 G H2" 12 G H8 G12H2"-G13H8 2.800 7.290 12 G H2" 13 G H8 G12H2'-H1' 2.496 5.879 12 G H2' 12 G H1' G12H2'-H8 2.495 7.184 12 G H2' 12 G H8 G12H2'-G13H8 2.494 7.290 12 G H2' 13 G H8 G12H4'-H1' 4.403 5.884 12 G H4' 12 G H1' G12H8-A11H1' 7.185 5.658 12 G H8 11 A H1' G12H8-H1' 7.186 5.881 12 G H8 12 G H1' G13H1'-H8 5.838 7.286 13 G H1' 13 G H8 G13H1'-A14H8 5.834 7.933 13 G H1' 14 A H8 G13H2"-H1' 2.870 5.831 13 G H2" 13 G H1' G13H2"-H8 2.872 7.289 13 G H2" 13 G H8 G13H2"-A14H8 2.872 7.933 13 G H2" 14 A H8 G13H2'-H1' 2.572 5.829 13 G H2' 13 G H1' G13H2'-H8 2.568 7.289 13 G H2' 13 G H8 G13H2'-A14H8 2.568 7.935 13 G H2' 14 A H8 G13H4'-H1' 4.348 5.831 13 G H4' 13 G H1' G13H8-G12H1' 7.288 5.882 13 G H8 12 G H1' G13H8-H1' 7.286 5.838 13 G H8 13 G H1' G13H8-A14H8 7.286 7.933 13 G H8 14 A H8 A14H1'-H8 6.214 7.933 14 A H1' 14 A H8 A14H2"-H1' 2.573 6.215 14 A H2" 14 A H1' A14H2"-H8 2.582 7.935 14 A H2" 14 A H8 A14H2'-H1' 2.394 6.214 14 A H2' 14 A H1' A14H2'-H8 2.394 7.933 14 A H2' 14 A H8 A14H8-G13H1' 7.933 5.836 14 A H8 13 G H1' A14H8-G13H8 7.932 7.287 14 A H8 13 G H8 A14H8-H1' 7.932 6.216 14 A H8 14 A H1' T15C7-G13H8 1.915 7.288 15 T C7 13 G H8 T15C7-A14H8 1.920 7.935 15 T C7 14 A H8 T15H1'-H6 5.515 7.209 15 T H1' 15 T H6 T15H2"-H1' 1.945 5.512 15 T H2" 15 T H1' T15H2"-H6 1.954 7.209 15 T H2" 15 T H6 T15H2'-H1' 1.558 5.512 15 T H2' 15 T H1' T15H2'-H6 1.558 7.209 15 T H2' 15 T H6 T15H2'-G16H8 1.557 7.950 15 T H2' 16 G H8 T15H3'-H1' 4.631 5.515 15 T H3' 15 T H1' T15H3'-H6 4.628 7.209 15 T H3' 15 T H6 T15H4'-H1' 3.871 5.512 15 T H4' 15 T H1' T15H4'-H6 3.870 7.209 15 T H4' 15 T H6 T15H5'-H1' 3.810 5.512 15 T H5' 15 T H1' T15H5'-H6 3.814 7.210 15 T H5' 15 T H6 T15H5''-H1' 3.660 5.513 15 T H5'' 15 T H1' T15H5''-H6 3.663 7.210 15 T H5'' 15 T H6 T15H6-H1' 7.210 5.517 15 T H6 15 T H1' T15H6-G16H8 7.208 7.950 15 T H6 16 G H8 T15C7-H6 1.922 7.209 15 T C7 15 T H6 G16H8-T15H6 7.949 7.209 16 G H8 15 T H6 G17H1'-H8 5.685 7.960 17 G H1' 17 G H8 G17H1'-T18H6 5.682 7.038 17 G H1' 18 T H6 G17H2"-H1' 2.262 5.680 17 G H2" 17 G H1' G17H2"-H8 2.860 7.954 17 G H2" 17 G H8 G17H2'-H1' 2.871 5.683 17 G H2' 17 G H1' G17H2'-H8 2.267 7.960 17 G H2' 17 G H8 G17H2'-T18H6 2.264 7.039 17 G H2' 18 T H6 G17H8-H1' 7.960 5.687 17 G H8 17 G H1' T18H1'-H6 6.071 7.038 18 T H1' 18 T H6 T18H2"-H1' 1.660 6.069 18 T H2" 18 T H1' T18H2"-H6 1.662 7.038 18 T H2" 18 T H6 T18H2'-H1' 1.083 6.069 18 T H2' 18 T H1' T18H2'-H6 1.083 7.038 18 T H2' 18 T H6 T18H4'-H1' 4.073 6.069 18 T H4' 18 T H1' T18H4'-H6 4.064 7.036 18 T H4' 18 T H6 T18H6-G17H1' 7.038 5.685 18 T H6 17 G H1' T18H6-H1' 7.038 6.074 18 T H6 18 T H1' T18C7-G10H8 1.964 7.326 18 T C7 10 G H8 T18C7-G17H8 1.956 7.954 18 T C7 17 G H8 T18C7-H1' 1.958 6.071 18 T C7 18 T H1' T18C7-H6 1.964 7.039 18 T C7 18 T H6 T18C7-G17H1' 1.962 5.681 18 T C7 17 G H1' G19H1'-H8 5.616 7.583 19 G H1' 19 G H8 G19H2"-H1' 2.585 5.616 19 G H2" 19 G H1' G19H2'-H1' 2.642 5.617 19 G H2' 19 G H1' G19H4'-H1' 4.298 5.615 19 G H4' 19 G H1' G19H8-H1' 7.583 5.618 19 G H8 19 G H1' G21H1'-H8 6.159 7.909 21 G H1' 21 G H8 G21H1'-T22H6 6.154 7.608 21 G H1' 22 T H6 G21H3'-H8 4.721 7.910 21 G H3' 21 G H8 G21H4'-H1' 4.459 6.157 21 G H4' 21 G H1' G21H4'-H8 4.455 7.910 21 G H4' 21 G H8 G21H8-H1' 7.909 6.159 21 G H8 21 G H1' G21H8-T22H6 7.911 7.616 21 G H8 22 T H6 G21Q2'-H1' 2.773 6.157 21 G Q2' 21 G H1' G21Q2'-H8 2.775 7.910 21 G Q2' 21 G H8 G21Q2'-T22H6 2.779 7.610 21 G Q2' 22 T H6 T22H1'-H6 6.427 7.611 22 T H1' 22 T H6 T22H2"-H1' 2.207 6.427 22 T H2" 22 T H1' T22H2"-H6 2.293 7.608 22 T H2" 22 T H6 T22H2'-H1' 2.287 6.430 22 T H2' 22 T H1' T22H2'-H6 2.203 7.608 22 T H2' 22 T H6 T22H3'-H1' 4.622 6.429 22 T H3' 22 T H1' T22H3'-H6 4.621 7.610 22 T H3' 22 T H6 T22H4'-H1' 4.286 6.427 22 T H4' 22 T H1' T22H4'-H6 4.283 7.610 22 T H4' 22 T H6 T22H6-G21H1' 7.609 6.157 22 T H6 21 G H1' T22H6-G21H8 7.613 7.911 22 T H6 21 G H8 T22H6-H1' 7.610 6.427 22 T H6 22 T H1' T22C7-G21H1' 1.280 6.156 22 T C7 21 G H1' T22C7-G21H8 1.278 7.909 22 T C7 21 G H8 T22C7-H1' 1.276 6.426 22 T C7 22 T H1' T22C7-H6 1.280 7.610 22 T C7 22 T H6 C2H1'-G13H1 6.200 13.058 2 C H1' 13 G H1 C2H41-G13H1 8.947 13.058 2 C H41 13 G H1 C2H42-H41 7.361 8.937 2 C H42 2 C H41 C2H42-C3H41 7.350 9.093 2 C H42 3 C H41 C2H42-G13H1 7.357 13.057 2 C H42 13 G H1 C2H5-H41 5.741 8.940 2 C H5 2 C H41 C2H5-H42 5.738 7.350 2 C H5 2 C H42 C3H41-C2H41 7.011 8.941 3 C H41 2 C H41 C3H41-T4H3 9.098 14.159 3 C H41 4 T H3 C3H41-G12H1 9.106 13.173 3 C H41 12 G H1 C3H42-H41 7.016 9.100 3 C H42 3 C H41 C3H42-T4H3 7.004 14.160 3 C H42 4 T H3 C3H42-G12H1 7.010 13.174 3 C H42 12 G H1 C3H5-H41 5.499 9.097 3 C H5 3 C H41 C3H5-H42 5.506 7.007 3 C H5 3 C H42 C3H5-G12H1 5.503 13.173 3 C H5 12 G H1 T4C7-H3 1.738 14.160 4 T C7 4 T H3 C5H41-G10H1 8.671 13.021 5 C H41 10 G H1 C5H42-H41 7.266 8.664 5 C H42 5 C H41 C5H42-G10H1 7.253 13.018 5 C H42 10 G H1 C5H5-H41 5.743 8.658 5 C H5 5 C H41 C5H5-H42 5.743 7.254 5 C H5 5 C H42 C5H5-G19H22 5.784 10.323 5 C H5 19 G H22 C6H1'-G21H22 6.031 11.009 6 C H1' 21 G H22 C6H41-G9H1 8.558 12.830 6 C H41 9 G H1 C6H42-H41 7.032 8.558 6 C H42 6 C H41 C6H42-G9H1 7.017 12.831 6 C H42 9 G H1 C6H5-G21H22 5.816 11.016 6 C H5 21 G H22 A8H2"-G21H1 2.977 12.463 8 A H2" 21 G H1 A8H2'-G21H1 2.777 12.463 8 A H2' 21 G H1 A8H61-G21H22 6.729 11.015 8 A H61 21 G H22 A8H62-G21H22 7.620 11.015 8 A H62 21 G H22 A8H8-T22H3 8.026 12.462 8 A H8 22 T H3 G9H8-G21H1 7.654 12.462 9 G H8 21 G H1 G10H2"-T18H3 2.729 13.082 10 G H2" 18 T H3 G10H21-H1 8.534 13.015 10 G H21 10 G H1 G10H22-H1 7.089 13.014 10 G H22 10 G H1 G10H22-H21 7.075 8.518 10 G H22 10 G H21 G10H8-T18H3 7.345 13.081 10 G H8 18 T H3 G10H8-G19H1 7.342 13.703 10 G H8 19 G H1 A11H1'-G19H22 5.657 10.325 11 A H1' 19 G H22 A11H2-T4H3 7.197 14.159 11 A H2 4 T H3 A11H2-G19H22 7.194 10.321 11 A H2 19 G H22 A11H2"-G19H1 2.492 13.703 11 A H2" 19 G H1 A11H2'-G17H1 2.140 12.731 11 A H2' 17 G H1 A11H2''-G17H1 2.485 12.732 11 A H2'' 17 G H1 A11H61-G19H22 6.701 10.324 11 A H61 19 G H22 A11H62-T4H3 7.657 14.161 11 A H62 4 T H3 A11H62-T18H3 7.010 13.080 11 A H62 18 T H3 A11H62-G19H22 7.653 10.323 11 A H62 19 G H22 A11H8-T18H3 6.771 13.082 11 A H8 18 T H3 G12H1-T4H3 13.180 14.160 12 G H1 4 T H3 G12H2'-G16H1 2.517 12.863 12 G H2' 16 G H1 G12H8-G17H1 7.198 12.733 12 G H8 17 G H1 G13H1'-G12H1 5.852 13.173 13 G H1' 12 G H1 G13H2"-T15H3 2.583 12.427 13 G H2" 15 T H3 G13H2"-T15H3 2.886 12.429 13 G H2" 15 T H3 G13H8-T15H3 7.297 12.429 13 G H8 15 T H3 G13H8-G16H1 7.298 12.862 13 G H8 16 G H1 A14H2-T1H3 8.098 13.057 14 A H2 1 T H3 A14H61-H62 7.495 7.773 14 A H61 14 A H62 A14H61-T15H3 7.493 12.429 14 A H61 15 T H3 A14H61-G16H1 7.494 12.865 14 A H61 16 G H1 A14H62-T15H3 7.781 12.426 14 A H62 15 T H3 A14H62-G16H1 7.793 12.857 14 A H62 16 G H1 A14H8-T15H3 7.943 12.426 14 A H8 15 T H3 T15C7-H3 1.934 12.427 15 T C7 15 T H3 G16H1-T15H3 12.872 12.423 16 G H1 15 T H3 G17H1'-T18H3 5.674 13.084 17 G H1' 18 T H3 T18H3-G19H1 13.089 13.701 18 T H3 19 G H1 G19H1-G10H8 13.715 7.337 19 G H1 10 G H8 G19H1-A11H8 13.714 6.760 19 G H1 11 A H8 G19H22-T4H3 10.333 14.157 19 G H22 4 T H3 C5H1'-TINAH1 6.343 7.450 5 C H1' 20 X H1 C5H1'-TINAH2 6.349 6.851 5 C H1' 20 X H2 C5H1'-TINAH3 6.345 7.483 5 C H1' 20 X H3 C5H2"-TINAH1 2.820 7.449 5 C H2'' 20 X H1 C5H2"-TINAH2 2.820 6.850 5 C H2'' 20 X H2 C5H2"-TINAH3 2.819 7.479 5 C H2'' 20 X H3 C5H2'-TINAH2 2.597 6.850 5 C H2' 20 X H2 C5H5-TINAH1 5.774 7.448 5 C H5 20 X H1 C6H1'-TINAH1 6.029 7.443 6 C H1' 20 X H1 C6H1'-TINAH2 6.027 6.847 6 C H1' 20 X H2 C6H1'-TINAH3 6.029 7.480 6 C H1' 20 X H3 C6H5-TINAH1 5.816 7.449 6 C H5 20 X H1 C6H5-TINAH2 5.814 6.848 6 C H5 20 X H2 G19H1'-TINAH7 5.617 6.701 19 G H1' 20 X H7 G19H1'-TINAH8 5.621 6.757 19 G H1' 20 X H8 G19H2'-TINAH7 2.641 6.700 19 G H2' 20 X H7 G19H2''-TINAH7 2.586 6.701 19 G H2'' 20 X H7 G21H1'-TINAH7 6.157 6.700 21 G H1' 20 X H7 G21H1'-TINAH8 6.157 6.756 21 G H1' 20 X H8 TINAH1-C5H1' 7.447 6.349 20 X H1 5 C H1' TINAH1-C5H5 7.448 5.774 20 X H1 5 C H5 TINAH1-C6H5 7.449 5.816 20 X H1 6 C H5 TINAH11-C5H5 6.666 5.765 20 X H11 5 C H5 TINAH12-G9H8 6.683 7.642 20 X H12 9 G H8 TINAH12-G10H8 6.682 7.323 20 X H12 10 G H8 TINAH2-C5H1' 6.851 6.351 20 X H2 5 C H1' TINAH2-C6H1' 6.845 6.030 20 X H2 6 C H1' TINAH2-C6H5 6.848 5.813 20 X H2 6 C H5 TINAH3-C5H1' 7.481 6.347 20 X H3 5 C H1' TINAH3-C6H1' 7.480 6.031 20 X H3 6 C H1' TINAH7-G19H1' 6.701 5.620 20 X H7 19 G H1' TINAH7-G21H1' 6.700 6.159 20 X H7 21 G H1' TINAH8-G19H1' 6.758 5.624 20 X H8 19 G H1' TINAH8-G21H1' 6.755 6.159 20 X H8 21 G H1' TINAH1-H10 7.449 7.713 20 X H1 20 X H10 TINAH1-H2 7.448 6.850 20 X H1 20 X H2 TINAH1-H9 7.449 8.034 20 X H1 20 X H9 TINAH10-H1 7.713 7.449 20 X H10 20 X H1 TINAH10-H2 7.712 6.850 20 X H10 20 X H2 TINAH10-H9 7.716 8.035 20 X H10 20 X H9 TINAH11-H4 6.666 7.608 20 X H11 20 X H4 TINAH11-H5 6.665 7.295 20 X H11 20 X H5 TINAH2-H1 6.850 7.448 20 X H2 20 X H1 TINAH2-H10 6.849 7.713 20 X H2 20 X H10 TINAH2-H3 6.850 7.479 20 X H2 20 X H3 TINAH2-H4 6.849 7.607 20 X H2 20 X H4 TINAH3-H2 7.479 6.850 20 X H3 20 X H2 TINAH3-H4 7.479 7.608 20 X H3 20 X H4 TINAH3-H5 7.480 7.299 20 X H3 20 X H5 TINAH4-H11 7.605 6.666 20 X H4 20 X H11 TINAH4-H2 7.608 6.851 20 X H4 20 X H2 TINAH4-H3 7.608 7.479 20 X H4 20 X H3 TINAH4-H3 7.608 7.479 20 X H4 20 X H3 TINAH4-H5 7.608 7.297 20 X H3 20 X H5 TINAH5-H11 7.294 6.667 20 X H5 20 X H11 TINAH5-H3 7.299 7.480 20 X H5 20 X H3 TINAH5-H4 7.297 7.608 20 X H5 20 X H4 TINAH7-H8 6.695 6.755 20 X H7 20 X H8 TINAH7-H9 6.693 8.035 20 X H7 20 X H9 TINAH8-H7 6.755 6.695 20 X H8 20 X H7 TINAH8-H9 6.758 8.032 20 X H8 20 X H9 TINAH9-H1 8.034 7.449 20 X H9 20 X H1 TINAH9-H10 8.035 7.716 20 X H9 20 X H10 TINAH9-H8 8.032 6.758 20 X H9 20 X H8 ; 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 . . D 2 H-aromatic . folded 6613.764 Hz . . . 5.00 . . 34353 1 2 . . D 2 H-aromatic . folded 6613.757 Hz . . . 5.00 . . 34353 1 stop_ save_