data_30255 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30255 _Entry.Title ; Insights into Watson-Crick/Hoogsteen Breathing Dynamics and Damage Repair from the Solution Structure and Dynamic Ensemble of DNA Duplexes containing m1A - A6-DNAm1A16 structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-26 _Entry.Accession_date 2017-02-26 _Entry.Last_release_date 2017-03-27 _Entry.Original_release_date 2017-03-27 _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_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 B. Sathyamoorthy B. . . . 30255 2 H. Shi H. . . . 30255 3 Y. Xue Y. . . . 30255 4 H. Al-Hashimi H. M. . . 30255 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 30255 'DNA structure and dynamics' . 30255 'Damage recognition and repair' . 30255 'Hoogsteen base pairs' . 30255 N1-methyladenine . 30255 'NMR structure and dynamic ensembles' . 30255 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30255 spectral_peak_list 1 30255 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 115 30255 '15N chemical shifts' 10 30255 '1H chemical shifts' 160 30255 '31P chemical shifts' 20 30255 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 3 . . 2019-09-16 2017-02-26 update author 'update assignments' 30255 2 . . 2019-05-24 2017-02-26 update BMRB 'update entry citation' 30255 1 . . 2017-04-03 2017-02-26 original author 'original release' 30255 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30253 'DNA Duplexes containing m1A - A2-DNA structure' 30255 BMRB 30254 'DNA Duplexes containing m1A - A6-DNA structure' 30255 PDB 5UZI 'BMRB Entry Tracking System' 30255 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30255 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1093/nar/gkx186 _Citation.PubMed_ID 28369571 _Citation.Full_citation . _Citation.Title ; Insights into Watson-Crick/Hoogsteen breathing dynamics and damage repair from the solution structure and dynamic ensemble of DNA duplexes containing m1A ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 9 _Citation.Journal_ASTM NARHAD _Citation.Journal_ISSN 1362-4962 _Citation.Journal_CSD 0389 _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 5586 _Citation.Page_last 5601 _Citation.Year 2017 _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 B. Sathyamoorthy B. . . . 30255 1 2 H. Shi H. . . . 30255 1 3 H. Zhou H. . . . 30255 1 4 Y. Xue Y. . . . 30255 1 5 A. Rangadurai A. . . . 30255 1 6 D. Merriman D. K. . . 30255 1 7 H. Al-Hashimi H. M. . . 30255 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30255 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*CP*GP*AP*TP*TP*TP*TP*TP*TP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*(M1A)P*AP*AP*AP*AP*AP*TP*CP*G)-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30255 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30255 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30255 _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 ; CGATTTTTTGGC ; _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 12 _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 3659.387 _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 . DC . 30255 1 2 . DG . 30255 1 3 . DA . 30255 1 4 . DT . 30255 1 5 . DT . 30255 1 6 . DT . 30255 1 7 . DT . 30255 1 8 . DT . 30255 1 9 . DT . 30255 1 10 . DG . 30255 1 11 . DG . 30255 1 12 . DC . 30255 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 . DC 1 1 30255 1 . DG 2 2 30255 1 . DA 3 3 30255 1 . DT 4 4 30255 1 . DT 5 5 30255 1 . DT 6 6 30255 1 . DT 7 7 30255 1 . DT 8 8 30255 1 . DT 9 9 30255 1 . DG 10 10 30255 1 . DG 11 11 30255 1 . DC 12 12 30255 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30255 _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 B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCCXAAAAATCG ; _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 12 _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 3679.467 _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 . 30255 2 2 . DC . 30255 2 3 . DC . 30255 2 4 . MA7 . 30255 2 5 . DA . 30255 2 6 . DA . 30255 2 7 . DA . 30255 2 8 . DA . 30255 2 9 . DA . 30255 2 10 . DT . 30255 2 11 . DC . 30255 2 12 . DG . 30255 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 . DG 1 1 30255 2 . DC 2 2 30255 2 . DC 3 3 30255 2 . MA7 4 4 30255 2 . DA 5 5 30255 2 . DA 6 6 30255 2 . DA 7 7 30255 2 . DA 8 8 30255 2 . DA 9 9 30255 2 . DT 10 10 30255 2 . DC 11 11 30255 2 . DG 12 12 30255 2 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 30255 _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 organism . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30255 1 2 2 $entity_2 . 32630 organism . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30255 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 30255 _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' . . . . . . . . . . . . . . . . 30255 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30255 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MA7 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MA7 _Chem_comp.Entry_ID 30255 _Chem_comp.ID MA7 _Chem_comp.Provenance PDB _Chem_comp.Name 1N-METHYLADENOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code MA7 _Chem_comp.PDB_code MA7 _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 A _Chem_comp.Three_letter_code MA7 _Chem_comp.Number_atoms_all 40 _Chem_comp.Number_atoms_nh 23 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H16N5O6P/c1-15-4-14-11-9(10(15)12)13-5-16(11)8-2-6(17)7(22-8)3-21-23(18,19)20/h4-8,12,17H,2-3H2,1H3,(H2,18,19,20)/p+1/t6-,7+,8+/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 DA _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H17 N5 O6 P' _Chem_comp.Formula_weight 346.256 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C[n+]1cnc2c(c1N)ncn2C3CC(C(O3)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 30255 MA7 C[n+]1cnc2c(c1N)ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30255 MA7 C[n+]1cnc2n(cnc2c1N)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 SMILES_CANONICAL CACTVS 3.341 30255 MA7 C[n+]1cnc2n(cnc2c1N)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 SMILES CACTVS 3.341 30255 MA7 ; InChI=1S/C11H16N5O6P/c1-15-4-14-11-9(10(15)12)13-5-16(11)8-2-6(17)7(22-8)3-21-23(18,19)20/h4-8,12,17H,2-3H2,1H3,(H2,18,19,20)/p+1/t6-,7+,8+/m0/s1 ; InChI InChI 1.03 30255 MA7 O=P(O)(O)OCC3OC(n2cnc1c(N)[n+](cnc12)C)CC3O SMILES ACDLabs 10.04 30255 MA7 ZADFQQACHTYMIF-XLPZGREQSA-O InChIKey InChI 1.03 30255 MA7 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-1-methyladenosine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 30255 MA7 '[(2R,3S,5R)-5-(6-amino-1-methyl-purin-1-ium-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30255 MA7 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 C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 61.080 . 27.298 . 37.937 . 2.195 4.084 2.766 1 . 30255 MA7 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 63.124 . 27.082 . 38.726 . 1.885 2.955 0.847 2 . 30255 MA7 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 62.714 . 27.369 . 40.016 . 1.531 4.082 0.128 3 . 30255 MA7 C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 61.347 . 27.627 . 40.210 . 1.528 5.268 0.838 4 . 30255 MA7 C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 64.810 . 27.038 . 40.125 . 1.432 2.463 -1.250 5 . 30255 MA7 P P P P . P . . N 0 . . . 1 no no . . . . 68.882 . 26.350 . 40.931 . 1.592 -1.245 -4.964 6 . 30255 MA7 OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 68.409 . 27.541 . 41.678 . 2.575 -0.951 -6.059 7 . 30255 MA7 OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . 69.390 . 25.176 . 41.673 . 0.339 -0.227 -4.868 8 . 30255 MA7 O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 67.770 . 25.891 . 39.890 . 2.211 -1.232 -3.468 9 . 30255 MA7 N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 64.479 . 26.853 . 38.806 . 1.818 1.923 -0.049 10 . 30255 MA7 N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 62.346 . 27.031 . 37.627 . 2.222 2.891 2.142 11 . 30255 MA7 N1 N1 N1 N1 . N . . N 1 . . . 1 yes no . . . . 60.544 . 27.582 . 39.128 . 1.862 5.269 2.166 12 . 30255 MA7 N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 60.806 . 27.918 . 41.396 . 1.184 6.482 0.218 13 . 30255 MA7 N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 63.791 . 27.342 . 40.890 . 1.251 3.766 -1.175 14 . 30255 MA7 CN CN CN CN . C . . N 0 . . . 1 no no . . . . 59.088 . 27.853 . 39.266 . 1.872 6.497 2.952 15 . 30255 MA7 C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . 66.615 . 27.345 . 37.584 . 0.878 -0.312 0.578 16 . 30255 MA7 C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 68.008 . 24.818 . 38.983 . 1.348 -1.500 -2.377 17 . 30255 MA7 C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 67.258 . 25.060 . 37.695 . 2.156 -1.432 -1.088 18 . 30255 MA7 O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 65.847 . 25.160 . 37.994 . 2.678 -0.093 -0.958 19 . 30255 MA7 C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 65.374 . 26.470 . 37.715 . 2.101 0.516 0.211 20 . 30255 MA7 C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 67.630 . 26.372 . 37.010 . 1.309 -1.697 0.152 21 . 30255 MA7 O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 67.435 . 26.251 . 35.594 . 2.127 -2.250 1.180 22 . 30255 MA7 OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . . . . . . . 0.886 -2.697 -5.051 23 . 30255 MA7 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 60.387 . 27.283 . 37.109 . 2.453 4.118 3.817 24 . 30255 MA7 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 65.819 . 26.942 . 40.498 . 1.300 1.859 -2.137 25 . 30255 MA7 HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 70.321 . 25.280 . 41.832 . -0.163 -0.014 -5.684 26 . 30255 MA7 H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 59.838 . 28.108 . 41.562 . 1.532 6.681 -0.700 27 . 30255 MA7 H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 61.525 . 27.915 . 42.091 . 0.676 7.172 0.737 28 . 30255 MA7 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 58.742 . 28.445 . 38.406 . 2.317 6.289 3.928 29 . 30255 MA7 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 58.906 . 28.414 . 40.194 . 2.454 7.271 2.443 30 . 30255 MA7 HN3 HN3 HN3 3HN . H . . N 0 . . . 1 no no . . . . 58.539 . 26.901 . 39.300 . 0.848 6.859 3.083 31 . 30255 MA7 H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . 66.932 . 27.803 . 38.532 . 0.008 0.008 -0.009 32 . 30255 MA7 H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . 66.445 . 28.204 . 36.919 . 0.635 -0.225 1.641 33 . 30255 MA7 H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . 67.660 . 23.877 . 39.434 . 0.551 -0.756 -2.359 34 . 30255 MA7 H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . 69.085 . 24.752 . 38.771 . 0.917 -2.495 -2.497 35 . 30255 MA7 H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 67.515 . 24.223 . 37.029 . 3.008 -2.117 -1.157 36 . 30255 MA7 H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 64.793 . 26.564 . 36.785 . 2.853 0.503 1.007 37 . 30255 MA7 H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 68.675 . 26.675 . 37.170 . 0.475 -2.383 -0.018 38 . 30255 MA7 HO3' HO3' HO3' H3T . H . . N 0 . . . 0 no yes . . . . 66.505 . 26.224 . 35.403 . 2.928 -1.706 1.218 39 . 30255 MA7 HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 0.303 . -0.763 . -0.478 . 0.508 -2.990 -5.907 40 . 30255 MA7 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 C2 N3 yes N 1 . 30255 MA7 2 . SING C2 N1 yes N 2 . 30255 MA7 3 . SING C2 H2 no N 3 . 30255 MA7 4 . DOUB C4 C5 yes N 4 . 30255 MA7 5 . SING C4 N9 yes N 5 . 30255 MA7 6 . SING C4 N3 yes N 6 . 30255 MA7 7 . SING C5 C6 yes N 7 . 30255 MA7 8 . SING C5 N7 yes N 8 . 30255 MA7 9 . DOUB C6 N1 yes N 9 . 30255 MA7 10 . SING C6 N6 no N 10 . 30255 MA7 11 . SING C8 N9 yes N 11 . 30255 MA7 12 . DOUB C8 N7 yes N 12 . 30255 MA7 13 . SING C8 H8 no N 13 . 30255 MA7 14 . DOUB P OP1 no N 14 . 30255 MA7 15 . SING P OP2 no N 15 . 30255 MA7 16 . SING P O5' no N 16 . 30255 MA7 17 . SING P OP3 no N 17 . 30255 MA7 18 . SING OP2 HOP2 no N 18 . 30255 MA7 19 . SING O5' C5' no N 19 . 30255 MA7 20 . SING N9 C1' no N 20 . 30255 MA7 21 . SING N1 CN no N 21 . 30255 MA7 22 . SING N6 H61 no N 22 . 30255 MA7 23 . SING N6 H62 no N 23 . 30255 MA7 24 . SING CN HN1 no N 24 . 30255 MA7 25 . SING CN HN2 no N 25 . 30255 MA7 26 . SING CN HN3 no N 26 . 30255 MA7 27 . SING C2' C1' no N 27 . 30255 MA7 28 . SING C2' C3' no N 28 . 30255 MA7 29 . SING C2' H2' no N 29 . 30255 MA7 30 . SING C2' H2'' no N 30 . 30255 MA7 31 . SING C5' C4' no N 31 . 30255 MA7 32 . SING C5' H5' no N 32 . 30255 MA7 33 . SING C5' H5'' no N 33 . 30255 MA7 34 . SING C4' O4' no N 34 . 30255 MA7 35 . SING C4' C3' no N 35 . 30255 MA7 36 . SING C4' H4' no N 36 . 30255 MA7 37 . SING O4' C1' no N 37 . 30255 MA7 38 . SING C1' H1' no N 38 . 30255 MA7 39 . SING C3' O3' no N 39 . 30255 MA7 40 . SING C3' H3' no N 40 . 30255 MA7 41 . SING O3' HO3' no N 41 . 30255 MA7 42 . SING OP3 HOP3 no N 42 . 30255 MA7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30255 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "3.0 mM DNA (5'-D(*CP*GP*AP*TP*TP*TP*TP*TP*TP*GP*GP*C)-3'), 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 "DNA (5'-D(*CP*GP*AP*TP*TP*TP*TP*TP*TP*GP*GP*C)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 3.0 . . mM 0.5 . . . 30255 1 2 "DNA (5'-D(*GP*CP*CP*(M1A)P*AP*AP*AP*AP*AP*TP*CP*G)-3')" 'natural abundance' 1 $assembly 2 $entity_2 . . 3.0 . . mM 0.5 . . . 30255 1 3 'sodium phosphate buffer' 'natural abundance' . . . . . . 15 . . mM . . . . 30255 1 4 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 30255 1 5 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 30255 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30255 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "3.0 mM DNA (5'-D(*GP*CP*CP*(M1A)P*AP*AP*AP*AP*AP*TP*CP*G)-3'), 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 "DNA (5'-D(*CP*GP*AP*TP*TP*TP*TP*TP*TP*GP*GP*C)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 3.25 3 3.5 mM 0.25 . . . 30255 2 2 "DNA (5'-D(*GP*CP*CP*(M1A)P*AP*AP*AP*AP*AP*TP*CP*G)-3')" 'natural abundance' 1 $assembly 2 $entity_2 . . 3.25 3 3.5 mM 0.25 . . . 30255 2 3 'sodium phosphate buffer' 'natural abundance' . . . . . . 15 . . mM . . . . 30255 2 4 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 30255 2 5 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 30255 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 30255 _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' 100 . mM 30255 1 pH 6.8 . pH 30255 1 pressure 1 . atm 30255 1 temperature 298 . K 30255 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 30255 _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' 100 . mM 30255 2 pH 6.8 . pH 30255 2 pressure 1 . atm 30255 2 temperature 298 . K 30255 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30255 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version NMRFAM _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30255 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30255 1 . 'data analysis' 30255 1 . 'peak picking' 30255 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30255 _Software.ID 2 _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' . . 30255 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30255 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30255 _Software.ID 3 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 30255 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30255 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30255 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30255 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30255 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 30255 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30255 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _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 30255 _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 Varian INOVA . 800 . . . 30255 1 2 NMR_spectrometer_2 Bruker AvanceII . 600 . . . 30255 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 30255 _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-15N SOFAST-HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30255 1 2 '2D 1H-13C SOFAST-HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30255 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30255 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30255 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30255 1 6 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30255 1 7 '2D 1H-31P HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30255 1 8 '2D 1H-13C TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30255 1 9 '2D 1H-13C TROSY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30255 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 30255 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl carbons' . . . . ppm 14 external indirect 0.25144953 . . . . . 30255 1 H 1 TSP 'methyl protons' . . . . ppm -0.10 external direct 1 . . . . . 30255 1 N 15 TSP nitrogen . . . . ppm 155 external indirect 0.10136330 . . . . . 30255 1 P 31 'phosphoric acid (85%)' phosphorus . . . . ppm 0.10 external direct 1 . . . . . 30255 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 30255 _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-15N SOFAST-HMQC' . . . 30255 1 2 '2D 1H-13C SOFAST-HMQC' . . . 30255 1 3 '2D 1H-13C HSQC aliphatic' . . . 30255 1 4 '2D 1H-1H NOESY' . . . 30255 1 5 '2D 1H-1H TOCSY' . . . 30255 1 6 '2D DQF-COSY' . . . 30255 1 7 '2D 1H-31P HSQC' . . . 30255 1 8 '2D 1H-13C TROSY' . . . 30255 1 9 '2D 1H-13C TROSY' . . . 30255 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 DC H1' H 1 5.66 0.04 . 6 . . . . A 1 DC H1' . 30255 1 2 . 1 1 1 1 DC H2' H 1 2.32 0.04 . 6 . . . . A 1 DC H2' . 30255 1 3 . 1 1 1 1 DC H2'' H 1 1.79 0.04 . 6 . . . . A 1 DC H2'' . 30255 1 4 . 1 1 1 1 DC H4' H 1 4.01 0.04 . 6 . . . . A 1 DC H4' . 30255 1 5 . 1 1 1 1 DC H5 H 1 5.85 0.04 . 6 . . . . A 1 DC H5 . 30255 1 6 . 1 1 1 1 DC H6 H 1 7.56 0.04 . 6 . . . . A 1 DC H6 . 30255 1 7 . 1 1 1 1 DC C1' C 13 87.9 0.2 . 6 . . . . A 1 DC C1' . 30255 1 8 . 1 1 1 1 DC C2' C 13 39.9 0.2 . 6 . . . . A 1 DC C2' . 30255 1 9 . 1 1 1 1 DC C4' C 13 88.3 0.2 . 6 . . . . A 1 DC C4' . 30255 1 10 . 1 1 1 1 DC C5 C 13 99.8 0.2 . 6 . . . . A 1 DC C5 . 30255 1 11 . 1 1 1 1 DC C6 C 13 143.1 0.2 . 6 . . . . A 1 DC C6 . 30255 1 12 . 1 1 2 2 DG H1 H 1 12.81 0.04 . 6 . . . . A 2 DG H1 . 30255 1 13 . 1 1 2 2 DG H1' H 1 5.49 0.04 . 6 . . . . A 2 DG H1' . 30255 1 14 . 1 1 2 2 DG H2' H 1 2.78 0.04 . 6 . . . . A 2 DG H2' . 30255 1 15 . 1 1 2 2 DG H2'' H 1 2.68 0.04 . 6 . . . . A 2 DG H2'' . 30255 1 16 . 1 1 2 2 DG H4' H 1 4.29 0.04 . 6 . . . . A 2 DG H4' . 30255 1 17 . 1 1 2 2 DG H8 H 1 7.92 0.04 . 6 . . . . A 2 DG H8 . 30255 1 18 . 1 1 2 2 DG C1' C 13 84 0.2 . 6 . . . . A 2 DG C1' . 30255 1 19 . 1 1 2 2 DG C2' C 13 40 0.2 . 6 . . . . A 2 DG C2' . 30255 1 20 . 1 1 2 2 DG C4' C 13 87.4 0.2 . 6 . . . . A 2 DG C4' . 30255 1 21 . 1 1 2 2 DG C8 C 13 138.2 0.2 . 6 . . . . A 2 DG C8 . 30255 1 22 . 1 1 2 2 DG N1 N 15 147.3 0.2 . 6 . . . . A 2 DG N1 . 30255 1 23 . 1 1 2 2 DG P P 31 -0.39 0.04 . 6 . . . . A 2 DG P . 30255 1 24 . 1 1 3 3 DA H1' H 1 6.3 0.04 . 6 . . . . A 3 DA H1' . 30255 1 25 . 1 1 3 3 DA H2 H 1 7.83 0.04 . 6 . . . . A 3 DA H2 . 30255 1 26 . 1 1 3 3 DA H2' H 1 2.96 0.04 . 6 . . . . A 3 DA H2' . 30255 1 27 . 1 1 3 3 DA H2'' H 1 2.67 0.04 . 6 . . . . A 3 DA H2'' . 30255 1 28 . 1 1 3 3 DA H4' H 1 4.48 0.04 . 6 . . . . A 3 DA H4' . 30255 1 29 . 1 1 3 3 DA H8 H 1 8.24 0.04 . 6 . . . . A 3 DA H8 . 30255 1 30 . 1 1 3 3 DA C1' C 13 85 0.2 . 6 . . . . A 3 DA C1' . 30255 1 31 . 1 1 3 3 DA C2 C 13 155 0.2 . 6 . . . . A 3 DA C2 . 30255 1 32 . 1 1 3 3 DA C2' C 13 41.3 0.2 . 6 . . . . A 3 DA C2' . 30255 1 33 . 1 1 3 3 DA C4' C 13 87.8 0.2 . 6 . . . . A 3 DA C4' . 30255 1 34 . 1 1 3 3 DA C8 C 13 141.5 0.2 . 6 . . . . A 3 DA C8 . 30255 1 35 . 1 1 3 3 DA P P 31 -0.45 0.04 . 6 . . . . A 3 DA P . 30255 1 36 . 1 1 4 4 DT H1' H 1 5.94 0.04 . 6 . . . . A 4 DT H1' . 30255 1 37 . 1 1 4 4 DT H2' H 1 2.59 0.04 . 6 . . . . A 4 DT H2' . 30255 1 38 . 1 1 4 4 DT H2'' H 1 2.04 0.04 . 6 . . . . A 4 DT H2'' . 30255 1 39 . 1 1 4 4 DT H3 H 1 13.76 0.04 . 6 . . . . A 4 DT H3 . 30255 1 40 . 1 1 4 4 DT H4' H 1 4.21 0.04 . 6 . . . . A 4 DT H4' . 30255 1 41 . 1 1 4 4 DT H6 H 1 7.15 0.04 . 6 . . . . A 4 DT H6 . 30255 1 42 . 1 1 4 4 DT H71 H 1 1.33 0.04 . 6 . . . . A 4 DT H71 . 30255 1 43 . 1 1 4 4 DT H72 H 1 1.33 0.04 . 6 . . . . A 4 DT H72 . 30255 1 44 . 1 1 4 4 DT H73 H 1 1.33 0.04 . 6 . . . . A 4 DT H73 . 30255 1 45 . 1 1 4 4 DT C1' C 13 84.8 0.2 . 6 . . . . A 4 DT C1' . 30255 1 46 . 1 1 4 4 DT C2' C 13 39.1 0.2 . 6 . . . . A 4 DT C2' . 30255 1 47 . 1 1 4 4 DT C4' C 13 85.4 0.2 . 6 . . . . A 4 DT C4' . 30255 1 48 . 1 1 4 4 DT C6 C 13 138.4 0.2 . 6 . . . . A 4 DT C6 . 30255 1 49 . 1 1 4 4 DT C7 C 13 14 0.2 . 6 . . . . A 4 DT C7 . 30255 1 50 . 1 1 4 4 DT N3 N 15 159.2 0.2 . 6 . . . . A 4 DT N3 . 30255 1 51 . 1 1 4 4 DT P P 31 -0.85 0.04 . 6 . . . . A 4 DT P . 30255 1 52 . 1 1 5 5 DT H1' H 1 6.16 0.04 . 6 . . . . A 5 DT H1' . 30255 1 53 . 1 1 5 5 DT H2' H 1 2.64 0.04 . 6 . . . . A 5 DT H2' . 30255 1 54 . 1 1 5 5 DT H2'' H 1 2.23 0.04 . 6 . . . . A 5 DT H2'' . 30255 1 55 . 1 1 5 5 DT H3 H 1 14.04 0.04 . 6 . . . . A 5 DT H3 . 30255 1 56 . 1 1 5 5 DT H4' H 1 4.23 0.04 . 6 . . . . A 5 DT H4' . 30255 1 57 . 1 1 5 5 DT H6 H 1 7.42 0.04 . 6 . . . . A 5 DT H6 . 30255 1 58 . 1 1 5 5 DT H71 H 1 1.51 0.04 . 6 . . . . A 5 DT H71 . 30255 1 59 . 1 1 5 5 DT H72 H 1 1.51 0.04 . 6 . . . . A 5 DT H72 . 30255 1 60 . 1 1 5 5 DT H73 H 1 1.51 0.04 . 6 . . . . A 5 DT H73 . 30255 1 61 . 1 1 5 5 DT C1' C 13 85.2 0.2 . 6 . . . . A 5 DT C1' . 30255 1 62 . 1 1 5 5 DT C2' C 13 39 0.2 . 6 . . . . A 5 DT C2' . 30255 1 63 . 1 1 5 5 DT C4' C 13 85.9 0.2 . 6 . . . . A 5 DT C4' . 30255 1 64 . 1 1 5 5 DT C6 C 13 140.2 0.2 . 6 . . . . A 5 DT C6 . 30255 1 65 . 1 1 5 5 DT C7 C 13 14.4 0.2 . 6 . . . . A 5 DT C7 . 30255 1 66 . 1 1 5 5 DT N3 N 15 159.8 0.2 . 6 . . . . A 5 DT N3 . 30255 1 67 . 1 1 5 5 DT P P 31 -0.77 0.04 . 6 . . . . A 5 DT P . 30255 1 68 . 1 1 6 6 DT H1' H 1 6.16 0.04 . 6 . . . . A 6 DT H1' . 30255 1 69 . 1 1 6 6 DT H2' H 1 2.65 0.04 . 6 . . . . A 6 DT H2' . 30255 1 70 . 1 1 6 6 DT H2'' H 1 2.23 0.04 . 6 . . . . A 6 DT H2'' . 30255 1 71 . 1 1 6 6 DT H3 H 1 13.95 0.04 . 6 . . . . A 6 DT H3 . 30255 1 72 . 1 1 6 6 DT H4' H 1 4.21 0.04 . 6 . . . . A 6 DT H4' . 30255 1 73 . 1 1 6 6 DT H6 H 1 7.43 0.04 . 6 . . . . A 6 DT H6 . 30255 1 74 . 1 1 6 6 DT H71 H 1 1.58 0.04 . 6 . . . . A 6 DT H71 . 30255 1 75 . 1 1 6 6 DT H72 H 1 1.58 0.04 . 6 . . . . A 6 DT H72 . 30255 1 76 . 1 1 6 6 DT H73 H 1 1.58 0.04 . 6 . . . . A 6 DT H73 . 30255 1 77 . 1 1 6 6 DT C1' C 13 85.3 0.2 . 6 . . . . A 6 DT C1' . 30255 1 78 . 1 1 6 6 DT C2' C 13 39 0.2 . 6 . . . . A 6 DT C2' . 30255 1 79 . 1 1 6 6 DT C4' C 13 86 0.2 . 6 . . . . A 6 DT C4' . 30255 1 80 . 1 1 6 6 DT C6 C 13 140.3 0.2 . 6 . . . . A 6 DT C6 . 30255 1 81 . 1 1 6 6 DT C7 C 13 14.4 0.2 . 6 . . . . A 6 DT C7 . 30255 1 82 . 1 1 6 6 DT N3 N 15 159.8 0.2 . 6 . . . . A 6 DT N3 . 30255 1 83 . 1 1 6 6 DT P P 31 -0.84 0.04 . 6 . . . . A 6 DT P . 30255 1 84 . 1 1 7 7 DT H1' H 1 6.11 0.04 . 6 . . . . A 7 DT H1' . 30255 1 85 . 1 1 7 7 DT H2' H 1 2.65 0.04 . 6 . . . . A 7 DT H2' . 30255 1 86 . 1 1 7 7 DT H2'' H 1 2.18 0.04 . 6 . . . . A 7 DT H2'' . 30255 1 87 . 1 1 7 7 DT H3 H 1 13.68 0.04 . 6 . . . . A 7 DT H3 . 30255 1 88 . 1 1 7 7 DT H4' H 1 4.22 0.04 . 6 . . . . A 7 DT H4' . 30255 1 89 . 1 1 7 7 DT H6 H 1 7.44 0.04 . 6 . . . . A 7 DT H6 . 30255 1 90 . 1 1 7 7 DT H71 H 1 1.57 0.04 . 6 . . . . A 7 DT H71 . 30255 1 91 . 1 1 7 7 DT H72 H 1 1.57 0.04 . 6 . . . . A 7 DT H72 . 30255 1 92 . 1 1 7 7 DT H73 H 1 1.57 0.04 . 6 . . . . A 7 DT H73 . 30255 1 93 . 1 1 7 7 DT C1' C 13 85.1 0.2 . 6 . . . . A 7 DT C1' . 30255 1 94 . 1 1 7 7 DT C2' C 13 39 0.2 . 6 . . . . A 7 DT C2' . 30255 1 95 . 1 1 7 7 DT C4' C 13 86 0.2 . 6 . . . . A 7 DT C4' . 30255 1 96 . 1 1 7 7 DT C6 C 13 140.2 0.2 . 6 . . . . A 7 DT C6 . 30255 1 97 . 1 1 7 7 DT C7 C 13 14.4 0.2 . 6 . . . . A 7 DT C7 . 30255 1 98 . 1 1 7 7 DT N3 N 15 159.3 0.2 . 6 . . . . A 7 DT N3 . 30255 1 99 . 1 1 7 7 DT P P 31 -0.7 0.04 . 6 . . . . A 7 DT P . 30255 1 100 . 1 1 8 8 DT H1' H 1 6.07 0.04 . 6 . . . . A 8 DT H1' . 30255 1 101 . 1 1 8 8 DT H2' H 1 2.57 0.04 . 6 . . . . A 8 DT H2' . 30255 1 102 . 1 1 8 8 DT H2'' H 1 2.16 0.04 . 6 . . . . A 8 DT H2'' . 30255 1 103 . 1 1 8 8 DT H3 H 1 13.7 0.04 . 6 . . . . A 8 DT H3 . 30255 1 104 . 1 1 8 8 DT H4' H 1 4.21 0.04 . 6 . . . . A 8 DT H4' . 30255 1 105 . 1 1 8 8 DT H6 H 1 7.45 0.04 . 6 . . . . A 8 DT H6 . 30255 1 106 . 1 1 8 8 DT H71 H 1 1.63 0.04 . 6 . . . . A 8 DT H71 . 30255 1 107 . 1 1 8 8 DT H72 H 1 1.63 0.04 . 6 . . . . A 8 DT H72 . 30255 1 108 . 1 1 8 8 DT H73 H 1 1.63 0.04 . 6 . . . . A 8 DT H73 . 30255 1 109 . 1 1 8 8 DT C1' C 13 85.1 0.2 . 6 . . . . A 8 DT C1' . 30255 1 110 . 1 1 8 8 DT C2' C 13 38.9 0.2 . 6 . . . . A 8 DT C2' . 30255 1 111 . 1 1 8 8 DT C4' C 13 86.1 0.2 . 6 . . . . A 8 DT C4' . 30255 1 112 . 1 1 8 8 DT C6 C 13 140.4 0.2 . 6 . . . . A 8 DT C6 . 30255 1 113 . 1 1 8 8 DT C7 C 13 14.5 0.2 . 6 . . . . A 8 DT C7 . 30255 1 114 . 1 1 8 8 DT N3 N 15 159.1 0.2 . 6 . . . . A 8 DT N3 . 30255 1 115 . 1 1 8 8 DT P P 31 -0.67 0.04 . 6 . . . . A 8 DT P . 30255 1 116 . 1 1 9 9 DT H1' H 1 5.74 0.04 . 6 . . . . A 9 DT H1' . 30255 1 117 . 1 1 9 9 DT H2' H 1 2.15 0.04 . 6 . . . . A 9 DT H2' . 30255 1 118 . 1 1 9 9 DT H2'' H 1 1.57 0.04 . 6 . . . . A 9 DT H2'' . 30255 1 119 . 1 1 9 9 DT H3 H 1 11.77 0.04 . 6 . . . . A 9 DT H3 . 30255 1 120 . 1 1 9 9 DT H4' H 1 3.98 0.04 . 6 . . . . A 9 DT H4' . 30255 1 121 . 1 1 9 9 DT H6 H 1 7.15 0.04 . 6 . . . . A 9 DT H6 . 30255 1 122 . 1 1 9 9 DT H71 H 1 1.66 0.04 . 6 . . . . A 9 DT H71 . 30255 1 123 . 1 1 9 9 DT H72 H 1 1.66 0.04 . 6 . . . . A 9 DT H72 . 30255 1 124 . 1 1 9 9 DT H73 H 1 1.66 0.04 . 6 . . . . A 9 DT H73 . 30255 1 125 . 1 1 9 9 DT C1' C 13 85.1 0.2 . 6 . . . . A 9 DT C1' . 30255 1 126 . 1 1 9 9 DT C2' C 13 39.4 0.2 . 6 . . . . A 9 DT C2' . 30255 1 127 . 1 1 9 9 DT C4' C 13 84.8 0.2 . 6 . . . . A 9 DT C4' . 30255 1 128 . 1 1 9 9 DT C6 C 13 140 0.2 . 6 . . . . A 9 DT C6 . 30255 1 129 . 1 1 9 9 DT C7 C 13 14.7 0.2 . 6 . . . . A 9 DT C7 . 30255 1 130 . 1 1 9 9 DT N3 N 15 156.4 0.2 . 6 . . . . A 9 DT N3 . 30255 1 131 . 1 1 9 9 DT P P 31 -0.8 0.04 . 6 . . . . A 9 DT P . 30255 1 132 . 1 1 10 10 DG H1 H 1 12.89 0.04 . 6 . . . . A 10 DG H1 . 30255 1 133 . 1 1 10 10 DG H1' H 1 5.54 0.04 . 6 . . . . A 10 DG H1' . 30255 1 134 . 1 1 10 10 DG H2' H 1 2.72 0.04 . 6 . . . . A 10 DG H2' . 30255 1 135 . 1 1 10 10 DG H4' H 1 4.32 0.04 . 6 . . . . A 10 DG H4' . 30255 1 136 . 1 1 10 10 DG H8 H 1 7.91 0.04 . 6 . . . . A 10 DG H8 . 30255 1 137 . 1 1 10 10 DG C1' C 13 84.3 0.2 . 6 . . . . A 10 DG C1' . 30255 1 138 . 1 1 10 10 DG C2' C 13 39.4 0.2 . 6 . . . . A 10 DG C2' . 30255 1 139 . 1 1 10 10 DG C4' C 13 87.5 0.2 . 6 . . . . A 10 DG C4' . 30255 1 140 . 1 1 10 10 DG C8 C 13 138.8 0.2 . 6 . . . . A 10 DG C8 . 30255 1 141 . 1 1 10 10 DG N1 N 15 147.2 0.2 . 6 . . . . A 10 DG N1 . 30255 1 142 . 1 1 10 10 DG P P 31 -0.65 0.04 . 6 . . . . A 10 DG P . 30255 1 143 . 1 1 11 11 DG H1 H 1 13.02 0.04 . 6 . . . . A 11 DG H1 . 30255 1 144 . 1 1 11 11 DG H1' H 1 5.94 0.04 . 6 . . . . A 11 DG H1' . 30255 1 145 . 1 1 11 11 DG H2' H 1 2.67 0.04 . 6 . . . . A 11 DG H2' . 30255 1 146 . 1 1 11 11 DG H2'' H 1 2.49 0.04 . 6 . . . . A 11 DG H2'' . 30255 1 147 . 1 1 11 11 DG H4' H 1 4.33 0.04 . 6 . . . . A 11 DG H4' . 30255 1 148 . 1 1 11 11 DG H8 H 1 7.7 0.04 . 6 . . . . A 11 DG H8 . 30255 1 149 . 1 1 11 11 DG C1' C 13 85 0.2 . 6 . . . . A 11 DG C1' . 30255 1 150 . 1 1 11 11 DG C2' C 13 41.2 0.2 . 6 . . . . A 11 DG C2' . 30255 1 151 . 1 1 11 11 DG C4' C 13 86.9 0.2 . 6 . . . . A 11 DG C4' . 30255 1 152 . 1 1 11 11 DG C8 C 13 137.5 0.2 . 6 . . . . A 11 DG C8 . 30255 1 153 . 1 1 11 11 DG N1 N 15 147.2 0.2 . 6 . . . . A 11 DG N1 . 30255 1 154 . 1 1 11 11 DG P P 31 -0.37 0.04 . 6 . . . . A 11 DG P . 30255 1 155 . 1 1 12 12 DC H1' H 1 6.14 0.04 . 6 . . . . A 12 DC H1' . 30255 1 156 . 1 1 12 12 DC H2' H 1 2.14 0.04 . 6 . . . . A 12 DC H2' . 30255 1 157 . 1 1 12 12 DC H4' H 1 3.99 0.04 . 6 . . . . A 12 DC H4' . 30255 1 158 . 1 1 12 12 DC H5 H 1 5.39 0.04 . 6 . . . . A 12 DC H5 . 30255 1 159 . 1 1 12 12 DC H6 H 1 7.41 0.04 . 6 . . . . A 12 DC H6 . 30255 1 160 . 1 1 12 12 DC C1' C 13 86.5 0.2 . 6 . . . . A 12 DC C1' . 30255 1 161 . 1 1 12 12 DC C2' C 13 41.6 0.2 . 6 . . . . A 12 DC C2' . 30255 1 162 . 1 1 12 12 DC C4' C 13 86.6 0.2 . 6 . . . . A 12 DC C4' . 30255 1 163 . 1 1 12 12 DC C5 C 13 98.4 0.2 . 6 . . . . A 12 DC C5 . 30255 1 164 . 1 1 12 12 DC C6 C 13 143.2 0.2 . 6 . . . . A 12 DC C6 . 30255 1 165 . 1 1 12 12 DC P P 31 -0.41 0.04 . 6 . . . . A 12 DC P . 30255 1 166 . 2 2 1 1 DG H1' H 1 5.97 0.04 . 6 . . . . B 13 DG H1' . 30255 1 167 . 2 2 1 1 DG H2' H 1 2.74 0.04 . 6 . . . . B 13 DG H2' . 30255 1 168 . 2 2 1 1 DG H2'' H 1 2.64 0.04 . 6 . . . . B 13 DG H2'' . 30255 1 169 . 2 2 1 1 DG H4' H 1 4.21 0.04 . 6 . . . . B 13 DG H4' . 30255 1 170 . 2 2 1 1 DG H8 H 1 7.95 0.04 . 6 . . . . B 13 DG H8 . 30255 1 171 . 2 2 1 1 DG C1' C 13 85.5 0.2 . 6 . . . . B 13 DG C1' . 30255 1 172 . 2 2 1 1 DG C2' C 13 40.5 0.2 . 6 . . . . B 13 DG C2' . 30255 1 173 . 2 2 1 1 DG C4' C 13 89 0.2 . 6 . . . . B 13 DG C4' . 30255 1 174 . 2 2 1 1 DG C8 C 13 138.8 0.2 . 6 . . . . B 13 DG C8 . 30255 1 175 . 2 2 2 2 DC H1' H 1 5.98 0.04 . 6 . . . . B 14 DC H1' . 30255 1 176 . 2 2 2 2 DC H2' H 1 2.4 0.04 . 6 . . . . B 14 DC H2' . 30255 1 177 . 2 2 2 2 DC H2'' H 1 2.11 0.04 . 6 . . . . B 14 DC H2'' . 30255 1 178 . 2 2 2 2 DC H4' H 1 4.22 0.04 . 6 . . . . B 14 DC H4' . 30255 1 179 . 2 2 2 2 DC H5 H 1 5.35 0.04 . 6 . . . . B 14 DC H5 . 30255 1 180 . 2 2 2 2 DC H6 H 1 7.46 0.04 . 6 . . . . B 14 DC H6 . 30255 1 181 . 2 2 2 2 DC C1' C 13 86.7 0.2 . 6 . . . . B 14 DC C1' . 30255 1 182 . 2 2 2 2 DC C2' C 13 40 0.2 . 6 . . . . B 14 DC C2' . 30255 1 183 . 2 2 2 2 DC C4' C 13 86.1 0.2 . 6 . . . . B 14 DC C4' . 30255 1 184 . 2 2 2 2 DC C5 C 13 98.7 0.2 . 6 . . . . B 14 DC C5 . 30255 1 185 . 2 2 2 2 DC C6 C 13 142.8 0.2 . 6 . . . . B 14 DC C6 . 30255 1 186 . 2 2 2 2 DC P P 31 -0.66 0.04 . 6 . . . . B 14 DC P . 30255 1 187 . 2 2 3 3 DC H1' H 1 5.78 0.04 . 6 . . . . B 15 DC H1' . 30255 1 188 . 2 2 3 3 DC H2' H 1 2.39 0.04 . 6 . . . . B 15 DC H2' . 30255 1 189 . 2 2 3 3 DC H2'' H 1 1.72 0.04 . 6 . . . . B 15 DC H2'' . 30255 1 190 . 2 2 3 3 DC H4' H 1 4.12 0.04 . 6 . . . . B 15 DC H4' . 30255 1 191 . 2 2 3 3 DC H5 H 1 5.54 0.04 . 6 . . . . B 15 DC H5 . 30255 1 192 . 2 2 3 3 DC H6 H 1 7.35 0.04 . 6 . . . . B 15 DC H6 . 30255 1 193 . 2 2 3 3 DC C1' C 13 86 0.2 . 6 . . . . B 15 DC C1' . 30255 1 194 . 2 2 3 3 DC C2' C 13 39.3 0.2 . 6 . . . . B 15 DC C2' . 30255 1 195 . 2 2 3 3 DC C4' C 13 86.2 0.2 . 6 . . . . B 15 DC C4' . 30255 1 196 . 2 2 3 3 DC C5 C 13 98.2 0.2 . 6 . . . . B 15 DC C5 . 30255 1 197 . 2 2 3 3 DC C6 C 13 143.4 0.2 . 6 . . . . B 15 DC C6 . 30255 1 198 . 2 2 3 3 DC P P 31 -0.55 0.04 . 6 . . . . B 15 DC P . 30255 1 199 . 2 2 4 4 MA7 H1' H 1 5.58 0.04 . 6 . . . . B 16 MA7 H1' . 30255 1 200 . 2 2 4 4 MA7 H2 H 1 8.42 0.04 . 6 . . . . B 16 MA7 H2 . 30255 1 201 . 2 2 4 4 MA7 H2' H 1 2.25 0.04 . 6 . . . . B 16 MA7 H2' . 30255 1 202 . 2 2 4 4 MA7 H2'' H 1 2.02 0.04 . 6 . . . . B 16 MA7 H2'' . 30255 1 203 . 2 2 4 4 MA7 H4' H 1 4.02 0.04 . 6 . . . . B 16 MA7 H4' . 30255 1 204 . 2 2 4 4 MA7 H8 H 1 7.48 0.04 . 6 . . . . B 16 MA7 H8 . 30255 1 205 . 2 2 4 4 MA7 C1' C 13 88.1 0.2 . 6 . . . . B 16 MA7 C1' . 30255 1 206 . 2 2 4 4 MA7 C2 C 13 149.8 0.2 . 6 . . . . B 16 MA7 C2 . 30255 1 207 . 2 2 4 4 MA7 C2' C 13 39.1 0.2 . 6 . . . . B 16 MA7 C2' . 30255 1 208 . 2 2 4 4 MA7 C4' C 13 86.4 0.2 . 6 . . . . B 16 MA7 C4' . 30255 1 209 . 2 2 4 4 MA7 C8 C 13 147.1 0.2 . 6 . . . . B 16 MA7 C8 . 30255 1 210 . 2 2 5 5 DA H1' H 1 5.54 0.04 . 6 . . . . B 17 DA H1' . 30255 1 211 . 2 2 5 5 DA H2 H 1 7.11 0.04 . 6 . . . . B 17 DA H2 . 30255 1 212 . 2 2 5 5 DA H2' H 1 2.76 0.04 . 6 . . . . B 17 DA H2' . 30255 1 213 . 2 2 5 5 DA H4' H 1 4.34 0.04 . 6 . . . . B 17 DA H4' . 30255 1 214 . 2 2 5 5 DA H8 H 1 8.19 0.04 . 6 . . . . B 17 DA H8 . 30255 1 215 . 2 2 5 5 DA C1' C 13 84.6 0.2 . 6 . . . . B 17 DA C1' . 30255 1 216 . 2 2 5 5 DA C2 C 13 154.1 0.2 . 6 . . . . B 17 DA C2 . 30255 1 217 . 2 2 5 5 DA C2' C 13 41.1 0.2 . 6 . . . . B 17 DA C2' . 30255 1 218 . 2 2 5 5 DA C4' C 13 87.2 0.2 . 6 . . . . B 17 DA C4' . 30255 1 219 . 2 2 5 5 DA C8 C 13 141.9 0.2 . 6 . . . . B 17 DA C8 . 30255 1 220 . 2 2 6 6 DA H1' H 1 5.72 0.04 . 6 . . . . B 18 DA H1' . 30255 1 221 . 2 2 6 6 DA H2 H 1 6.89 0.04 . 6 . . . . B 18 DA H2 . 30255 1 222 . 2 2 6 6 DA H2' H 1 2.76 0.04 . 6 . . . . B 18 DA H2' . 30255 1 223 . 2 2 6 6 DA H2'' H 1 2.48 0.04 . 6 . . . . B 18 DA H2'' . 30255 1 224 . 2 2 6 6 DA H4' H 1 4.34 0.04 . 6 . . . . B 18 DA H4' . 30255 1 225 . 2 2 6 6 DA H8 H 1 7.98 0.04 . 6 . . . . B 18 DA H8 . 30255 1 226 . 2 2 6 6 DA C1' C 13 84.4 0.2 . 6 . . . . B 18 DA C1' . 30255 1 227 . 2 2 6 6 DA C2 C 13 153.6 0.2 . 6 . . . . B 18 DA C2 . 30255 1 228 . 2 2 6 6 DA C2' C 13 41.2 0.2 . 6 . . . . B 18 DA C2' . 30255 1 229 . 2 2 6 6 DA C4' C 13 87.2 0.2 . 6 . . . . B 18 DA C4' . 30255 1 230 . 2 2 6 6 DA C8 C 13 140.9 0.2 . 6 . . . . B 18 DA C8 . 30255 1 231 . 2 2 6 6 DA P P 31 -0.64 0.04 . 6 . . . . B 18 DA P . 30255 1 232 . 2 2 7 7 DA H1' H 1 5.8 0.04 . 6 . . . . B 19 DA H1' . 30255 1 233 . 2 2 7 7 DA H2 H 1 6.88 0.04 . 6 . . . . B 19 DA H2 . 30255 1 234 . 2 2 7 7 DA H2' H 1 2.85 0.04 . 6 . . . . B 19 DA H2' . 30255 1 235 . 2 2 7 7 DA H2'' H 1 2.45 0.04 . 6 . . . . B 19 DA H2'' . 30255 1 236 . 2 2 7 7 DA H4' H 1 4.37 0.04 . 6 . . . . B 19 DA H4' . 30255 1 237 . 2 2 7 7 DA H8 H 1 7.92 0.04 . 6 . . . . B 19 DA H8 . 30255 1 238 . 2 2 7 7 DA C1' C 13 84.3 0.2 . 6 . . . . B 19 DA C1' . 30255 1 239 . 2 2 7 7 DA C2 C 13 153.4 0.2 . 6 . . . . B 19 DA C2 . 30255 1 240 . 2 2 7 7 DA C2' C 13 41.6 0.2 . 6 . . . . B 19 DA C2' . 30255 1 241 . 2 2 7 7 DA C4' C 13 87.1 0.2 . 6 . . . . B 19 DA C4' . 30255 1 242 . 2 2 7 7 DA C8 C 13 140.9 0.2 . 6 . . . . B 19 DA C8 . 30255 1 243 . 2 2 7 7 DA P P 31 -0.72 0.04 . 6 . . . . B 19 DA P . 30255 1 244 . 2 2 8 8 DA H1' H 1 5.87 0.04 . 6 . . . . B 20 DA H1' . 30255 1 245 . 2 2 8 8 DA H2 H 1 6.96 0.04 . 6 . . . . B 20 DA H2 . 30255 1 246 . 2 2 8 8 DA H2' H 1 2.88 0.04 . 6 . . . . B 20 DA H2' . 30255 1 247 . 2 2 8 8 DA H2'' H 1 2.48 0.04 . 6 . . . . B 20 DA H2'' . 30255 1 248 . 2 2 8 8 DA H4' H 1 4.41 0.04 . 6 . . . . B 20 DA H4' . 30255 1 249 . 2 2 8 8 DA H8 H 1 7.88 0.04 . 6 . . . . B 20 DA H8 . 30255 1 250 . 2 2 8 8 DA C1' C 13 84.1 0.2 . 6 . . . . B 20 DA C1' . 30255 1 251 . 2 2 8 8 DA C2 C 13 153.3 0.2 . 6 . . . . B 20 DA C2 . 30255 1 252 . 2 2 8 8 DA C2' C 13 41.9 0.2 . 6 . . . . B 20 DA C2' . 30255 1 253 . 2 2 8 8 DA C4' C 13 86.9 0.2 . 6 . . . . B 20 DA C4' . 30255 1 254 . 2 2 8 8 DA C8 C 13 140.8 0.2 . 6 . . . . B 20 DA C8 . 30255 1 255 . 2 2 8 8 DA P P 31 -0.76 0.04 . 6 . . . . B 20 DA P . 30255 1 256 . 2 2 9 9 DA H1' H 1 6.05 0.04 . 6 . . . . B 21 DA H1' . 30255 1 257 . 2 2 9 9 DA H2 H 1 7.6 0.04 . 6 . . . . B 21 DA H2 . 30255 1 258 . 2 2 9 9 DA H2' H 1 2.86 0.04 . 6 . . . . B 21 DA H2' . 30255 1 259 . 2 2 9 9 DA H2'' H 1 2.42 0.04 . 6 . . . . B 21 DA H2'' . 30255 1 260 . 2 2 9 9 DA H4' H 1 4.42 0.04 . 6 . . . . B 21 DA H4' . 30255 1 261 . 2 2 9 9 DA H8 H 1 7.94 0.04 . 6 . . . . B 21 DA H8 . 30255 1 262 . 2 2 9 9 DA C1' C 13 84.7 0.2 . 6 . . . . B 21 DA C1' . 30255 1 263 . 2 2 9 9 DA C2 C 13 154.5 0.2 . 6 . . . . B 21 DA C2 . 30255 1 264 . 2 2 9 9 DA C2' C 13 41.9 0.2 . 6 . . . . B 21 DA C2' . 30255 1 265 . 2 2 9 9 DA C4' C 13 86.8 0.2 . 6 . . . . B 21 DA C4' . 30255 1 266 . 2 2 9 9 DA C8 C 13 141 0.2 . 6 . . . . B 21 DA C8 . 30255 1 267 . 2 2 9 9 DA P P 31 -0.68 0.04 . 6 . . . . B 21 DA P . 30255 1 268 . 2 2 10 10 DT H1' H 1 5.88 0.04 . 6 . . . . B 22 DT H1' . 30255 1 269 . 2 2 10 10 DT H2' H 1 2.41 0.04 . 6 . . . . B 22 DT H2' . 30255 1 270 . 2 2 10 10 DT H2'' H 1 1.92 0.04 . 6 . . . . B 22 DT H2'' . 30255 1 271 . 2 2 10 10 DT H3 H 1 13.61 0.04 . 6 . . . . B 22 DT H3 . 30255 1 272 . 2 2 10 10 DT H4' H 1 4.17 0.04 . 6 . . . . B 22 DT H4' . 30255 1 273 . 2 2 10 10 DT H6 H 1 7.02 0.04 . 6 . . . . B 22 DT H6 . 30255 1 274 . 2 2 10 10 DT H71 H 1 1.16 0.04 . 6 . . . . B 22 DT H71 . 30255 1 275 . 2 2 10 10 DT H72 H 1 1.16 0.04 . 6 . . . . B 22 DT H72 . 30255 1 276 . 2 2 10 10 DT H73 H 1 1.16 0.04 . 6 . . . . B 22 DT H73 . 30255 1 277 . 2 2 10 10 DT C1' C 13 84.9 0.2 . 6 . . . . B 22 DT C1' . 30255 1 278 . 2 2 10 10 DT C2' C 13 39.5 0.2 . 6 . . . . B 22 DT C2' . 30255 1 279 . 2 2 10 10 DT C4' C 13 85.1 0.2 . 6 . . . . B 22 DT C4' . 30255 1 280 . 2 2 10 10 DT C6 C 13 138.5 0.2 . 6 . . . . B 22 DT C6 . 30255 1 281 . 2 2 10 10 DT C7 C 13 13.9 0.2 . 6 . . . . B 22 DT C7 . 30255 1 282 . 2 2 10 10 DT N3 N 15 159.3 0.2 . 6 . . . . B 22 DT N3 . 30255 1 283 . 2 2 10 10 DT P P 31 -0.76 0.04 . 6 . . . . B 22 DT P . 30255 1 284 . 2 2 11 11 DC H1' H 1 5.7 0.04 . 6 . . . . B 23 DC H1' . 30255 1 285 . 2 2 11 11 DC H2' H 1 2.35 0.04 . 6 . . . . B 23 DC H2' . 30255 1 286 . 2 2 11 11 DC H2'' H 1 1.96 0.04 . 6 . . . . B 23 DC H2'' . 30255 1 287 . 2 2 11 11 DC H4' H 1 4.1 0.04 . 6 . . . . B 23 DC H4' . 30255 1 288 . 2 2 11 11 DC H5 H 1 5.57 0.04 . 6 . . . . B 23 DC H5 . 30255 1 289 . 2 2 11 11 DC H6 H 1 7.41 0.04 . 6 . . . . B 23 DC H6 . 30255 1 290 . 2 2 11 11 DC C1' C 13 86.4 0.2 . 6 . . . . B 23 DC C1' . 30255 1 291 . 2 2 11 11 DC C2' C 13 39.5 0.2 . 6 . . . . B 23 DC C2' . 30255 1 292 . 2 2 11 11 DC C4' C 13 85.5 0.2 . 6 . . . . B 23 DC C4' . 30255 1 293 . 2 2 11 11 DC C5 C 13 98.8 0.2 . 6 . . . . B 23 DC C5 . 30255 1 294 . 2 2 11 11 DC C6 C 13 143.8 0.2 . 6 . . . . B 23 DC C6 . 30255 1 295 . 2 2 11 11 DC P P 31 -0.57 0.04 . 6 . . . . B 23 DC P . 30255 1 296 . 2 2 12 12 DG H1' H 1 6.14 0.04 . 6 . . . . B 24 DG H1' . 30255 1 297 . 2 2 12 12 DG H2' H 1 2.59 0.04 . 6 . . . . B 24 DG H2' . 30255 1 298 . 2 2 12 12 DG H2'' H 1 2.34 0.04 . 6 . . . . B 24 DG H2'' . 30255 1 299 . 2 2 12 12 DG H4' H 1 4.16 0.04 . 6 . . . . B 24 DG H4' . 30255 1 300 . 2 2 12 12 DG H8 H 1 7.91 0.04 . 6 . . . . B 24 DG H8 . 30255 1 301 . 2 2 12 12 DG C1' C 13 84.7 0.2 . 6 . . . . B 24 DG C1' . 30255 1 302 . 2 2 12 12 DG C2' C 13 41.9 0.2 . 6 . . . . B 24 DG C2' . 30255 1 303 . 2 2 12 12 DG C4' C 13 88.1 0.2 . 6 . . . . B 24 DG C4' . 30255 1 304 . 2 2 12 12 DG C8 C 13 139.3 0.2 . 6 . . . . B 24 DG C8 . 30255 1 305 . 2 2 12 12 DG P P 31 -0.21 0.04 . 6 . . . . B 24 DG P . 30255 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 30255 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 C1H1'-H6 5.670 7.559 C1H1'-G2H8 5.669 7.917 C1H2"-H1' 2.316 5.665 C1H2"-H6 2.316 7.559 C1H2"-G2H8 2.317 7.915 C1H2'-H1' 1.794 5.665 C1H2'-H5 1.793 5.850 C1H2'-H6 1.794 7.560 C1H2'-G2H8 1.794 7.917 C1H4'-H1' 4.009 5.665 C1H5-H6 5.854 7.559 C1H6-G2H8 7.559 7.919 G2H1'-H8 5.489 7.917 G2H1'-A3H8 5.489 8.240 G2H2"-H1' 2.776 5.493 G2H2"-H8 2.770 7.917 G2H2"-A3H8 2.776 8.240 G2H2'-H1' 2.685 5.495 G2H2'-H8 2.685 7.917 G2H2'-A3H8 2.677 8.240 G2H4'-H1' 4.272 5.492 G2H8-A3H8 7.917 8.240 A3H1'-H8 6.297 8.240 A3H1'-T4H6 6.297 7.148 A3H2"-H1' 2.963 6.298 A3H2"-H8 2.962 8.240 A3H2"-T4H6 2.963 7.148 A3H2'-H1' 2.677 6.298 A3H2'-H8 2.677 8.240 A3H2'-T4H6 2.675 7.148 A3H4'-H1' 4.469 6.298 T4H1'-H6 5.940 7.148 T4H1'-T5H6 5.945 7.420 T4H2"-H1' 2.591 5.938 T4H2"-H6 2.583 7.153 T4H2"-T5H6 2.583 7.419 T4H2'-H1' 2.027 5.938 T4H2'-H6 2.026 7.148 T4H2'-T5H6 2.025 7.419 T4H4'-H1' 4.218 5.938 T4H5#-A3H1' 1.332 6.298 T4H5#-A3H2" 1.332 2.972 T4H5#-A3H2' 1.331 2.677 T4H5#-A3H8 1.331 8.240 T4H5#-H2' 1.332 2.028 T4H5#-H6 1.331 7.148 T4H6-A3H8 7.147 8.240 T4H6-T5H6 7.148 7.420 T5H1'-H6 6.160 7.420 T5H2"-H1' 2.652 6.167 T5H2"-H6 2.656 7.421 T5H2'-H1' 2.227 6.165 T5H2'-H6 2.229 7.422 T5H5#-T4H1' 1.510 5.938 T5H5#-T4H2" 1.513 2.598 T5H5#-T4H2' 1.511 2.028 T5H5#-T4H6 1.510 7.148 T5H5#-H2' 1.513 2.228 T5H5#-H6 1.511 7.419 T6H2"-H1' 2.637 6.166 T6H2'-H1' 2.227 6.165 T6H5#-T5H1' 1.582 6.164 T6H5#-T5H2" 1.586 2.653 T6H5#-T5H2' 1.586 2.229 T6H5#-H6 1.582 7.430 T7H1'-H6 6.116 7.428 T7H1'-T8H6 6.113 7.453 T7H2"-H1' 2.649 6.114 T7H2"-H6 2.648 7.444 T7H2'-H1' 2.178 6.115 T7H4'-H1' 4.234 6.114 T7H5#-T6H1' 1.569 6.164 T7H5#-T6H2" 1.572 2.642 T7H5#-T6H2' 1.574 2.228 T7H5#-H2' 1.575 2.173 T7H5#-H6 1.570 7.440 T7H5#-T8H2' 1.572 2.155 T7H5#-A16H1# 1.579 3.751 T8H1'-H6 6.073 7.454 T8H1'-T9H6 6.072 7.155 T8H2"-H1' 2.579 6.071 T8H2"-H6 2.582 7.453 T8H2"-T9H6 2.583 7.153 T8H2'-H1' 2.156 6.072 T8H2'-H6 2.160 7.453 T8H2'-T9H6 2.157 7.156 T8H4'-H1' 4.225 6.072 T8H5#-T7H1' 1.631 6.114 T8H5#-T7H2" 1.630 2.654 T8H5#-T7H2' 1.631 2.175 T8H5#-H6 1.633 7.453 T8H5#-A16H1# 1.632 3.750 T9H1'-H6 5.744 7.156 T9H1'-G10H8 5.744 7.913 T9H2"-H1' 2.157 5.739 T9H2"-H6 2.157 7.156 T9H2"-G10H8 2.157 7.909 T9H2'-H1' 1.568 5.740 T9H2'-H6 1.568 7.156 T9H2'-G10H8 1.568 7.909 T9H4'-H1' 3.975 5.740 T9H5#-T8H1' 1.661 6.072 T9H5#-T8H2" 1.662 2.583 T9H5#-T8H2' 1.661 2.159 T9H5#-H6 1.664 7.156 T9H6-T8H6 7.155 7.453 T9H6-G10H8 7.155 7.909 G10H1'-H8 5.544 7.908 G10H1'-G11H8 5.544 7.700 G10H2'-H1' 2.732 5.544 G10H2'-H8 2.728 7.909 G10H2'-G11H8 2.727 7.700 G10H4'-H1' 4.299 5.545 G11H1'-H8 5.940 7.700 G11H1'-C12H6 5.941 7.408 G11H2"-H1' 2.677 5.938 G11H2"-H8 2.677 7.700 G11H2"-C12H5 2.676 5.391 G11H2"-C12H6 2.675 7.407 G11H2'-H1' 2.492 5.938 G11H2'-H8 2.490 7.700 G11H2'-C12H5 2.490 5.390 G11H2'-C12H6 2.491 7.407 G11H4'-H1' 4.348 5.938 G11H8-G10H8 7.702 7.909 C12H1'-H6 6.141 7.408 C12H2'-H1' 2.140 6.140 C12H2'-H5 2.125 5.390 C12H2'-H6 2.129 7.407 C12H5-G11H8 5.379 7.700 C12H5-H6 5.380 7.407 C12H6-G11H8 7.408 7.700 G13H1'-H8 5.970 7.953 G13H1'-C14H6 5.969 7.464 G13H2"-H1' 2.741 5.969 G13H2"-H8 2.741 7.953 G13H2"-C14H5 2.741 5.355 G13H2"-C14H6 2.741 7.464 G13H2'-H1' 2.643 5.967 G13H2'-H8 2.640 7.953 G13H2'-C14H5 2.640 5.354 G13H2'-C14H6 2.640 7.463 G13H4'-H1' 4.226 5.974 C14H1'-H6 5.982 7.463 C14H1'-C15H6 5.981 7.355 C14H2"-H1' 2.404 5.979 C14H2"-H6 2.404 7.464 C14H2"-C15H5 2.402 5.538 C14H2"-C15H6 2.403 7.356 C14H2'-H1' 2.112 5.977 C14H2'-H5 2.108 5.355 C14H2'-H6 2.112 7.464 C14H2'-C15H5 2.111 5.538 C14H2'-C15H6 2.113 7.355 C14H4'-H1' 4.226 5.974 C14H5-G13H8 5.341 7.954 C14H5-H6 5.340 7.464 C14H6-G13H8 7.464 7.954 C15H1'-H6 5.789 7.356 C15H1'-A16H2 5.789 8.420 C15H2"-H1' 2.390 5.783 C15H2"-H6 2.387 7.354 C15H2"-A16H1# 2.394 3.750 C15H2"-A16H2 2.390 8.420 C15H2'-H1' 1.724 5.784 C15H2'-H5 1.725 5.538 C15H2'-H6 1.724 7.356 C15H2'-A16H1# 1.724 3.750 C15H2'-A16H2 1.724 8.420 C15H4'-H1' 4.121 5.783 C15H5-H6 5.538 7.355 C15H5-A16H1# 5.538 3.750 C15H5-A16H2 5.541 8.420 C15H6-A16H1# 7.356 3.750 C15H6-A16H2 7.356 8.420 A16H1'-H8 5.586 7.478 A16H1'-A17H8 5.583 8.192 A16H2-H1# 8.420 3.750 A16H2"-H1' 2.249 5.582 A16H2'-H1' 2.016 5.582 A16H4'-H1' 4.027 5.582 A17H1'-H8 5.545 8.189 A17H1'-A18H8 5.545 7.985 A17H2-A16H8 7.113 7.478 A17H2'-H1' 2.761 5.544 A17H2'-H8 2.767 8.188 A17H2'-A18H8 2.763 7.985 A18H1'-H8 5.723 7.985 A18H1'-A19H8 5.723 7.916 A18H2-A17H2 6.892 7.113 A18H2"-H1' 2.766 5.724 A18H2'-H1' 2.476 5.725 A18H2'-H8 2.479 7.985 A18H2'-A19H8 2.481 7.917 A18H8-A17H8 7.984 8.187 A19H1'-H8 5.809 7.917 A19H1'-A20H8 5.808 7.881 A19H2"-H1' 2.849 5.804 A19H2"-H8 2.848 7.918 A19H2"-A20H8 2.850 7.881 A19H2'-H1' 2.453 5.804 A19H2'-H8 2.446 7.918 A19H2'-A20H8 2.445 7.881 A19H4'-H1' 4.350 5.803 A20H1'-H8 5.874 7.881 A20H1'-A21H8 5.874 7.941 A20H2-A19H2 6.883 6.961 A20H2-A21H2 6.963 7.600 A20H2"-H1' 2.879 5.871 A20H2"-H8 2.870 7.882 A20H2"-A21H8 2.873 7.941 A20H2'-H1' 2.481 5.870 A20H2'-H8 2.474 7.881 A20H2'-A21H8 2.474 7.940 A20H4'-H1' 4.388 5.869 A21H1'-H8 6.050 7.940 A21H1'-T22H6 6.050 7.025 A21H2-A3H2 7.599 7.832 A21H2"-H1' 2.860 6.050 A21H2"-H8 2.858 7.940 A21H2"-T22H6 2.861 7.025 A21H2'-H1' 2.419 6.050 A21H2'-H8 2.421 7.941 A21H2'-T22H6 2.418 7.022 A21H4'-H1' 4.409 6.049 T22H1'-H6 5.878 7.023 T22H1'-C23H6 5.882 7.409 T22H2"-H1' 2.406 5.878 T22H2"-H6 2.402 7.023 T22H2"-C23H5 2.405 5.568 T22H2"-C23H6 2.406 7.409 T22H2'-H1' 1.915 5.879 T22H2'-H6 1.914 7.025 T22H2'-C23H5 1.915 5.568 T22H2'-C23H6 1.913 7.408 T22H4'-H1' 4.178 5.879 T22H5#-A21H1' 1.164 6.049 T22H5#-A21H2" 1.162 2.869 T22H5#-A21H2' 1.163 2.417 T22H5#-A21H8 1.162 7.941 T22H5#-H1' 1.163 5.876 T22H5#-H2' 1.162 1.915 T22H5#-H6 1.162 7.025 T22H5#-C23H5 1.162 5.568 T22H6-A21H8 7.025 7.941 T22H6-C23H6 7.025 7.409 C23H1'-H6 5.710 7.409 C23H1'-G24H8 5.710 7.916 C23H2"-H1' 2.348 5.705 C23H2"-H6 2.347 7.409 C23H2"-G24H8 2.347 7.915 C23H2'-H1' 1.963 5.706 C23H2'-H5 1.965 5.570 C23H2'-H6 1.964 7.409 C23H2'-G24H8 1.964 7.914 C23H4'-H1' 4.099 5.705 C23H5-T22H6 5.569 7.025 C23H5-H6 5.570 7.409 C23H6-G24H8 7.409 7.915 G24H1'-H8 6.139 7.914 G24H2"-H1' 2.589 6.142 G24H2"-H8 2.588 7.914 G24H2'-H1' 2.337 6.141 G24H2'-H8 2.334 7.914 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 22 ppm . . . 4.76 . . 30255 1 2 . . H 1 H . . 22 ppm . . . 4.76 . . 30255 1 stop_ save_