data_27053 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27053 _Entry.Title ; NMR chemical shift assignments of a 22mer G-quadruplex formed within the KRAS proto-oncogene promoter region ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-03-23 _Entry.Accession_date 2017-03-23 _Entry.Last_release_date 2017-03-23 _Entry.Original_release_date 2017-03-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Gilmar Salgado . . . . 27053 2 Julien Marquevielle . . . . 27053 3 Abdelaziz Kerkour . . . . 27053 4 Jean-Louis Mergny . . . . 27053 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27053 spectral_peak_list 1 27053 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 218 27053 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-09-14 2017-03-23 update BMRB 'update entry citation' 27053 1 . . 2017-03-31 2017-03-23 original author 'original release' 27053 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 27053 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1074/jbc.M117.781906 _Citation.PubMed_ID 28330874 _Citation.Full_citation . _Citation.Title ; High-resolution 3D NMR structure of the KRAS proto-oncogene promoter reveals key features of a G-quadruplex involved in transcriptional regulation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 292 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 8082 _Citation.Page_last 8091 _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 Abdelaziz Kerkour A. . . . 27053 1 2 Julien Marquevielle J. . . . 27053 1 3 Stefaniia Ivashchenko S. . . . 27053 1 4 Liliya Yatsunyk L. A. . . 27053 1 5 Jean-Louis Mergny J. L. . . 27053 1 6 Gilmar Salgado G. F. . . 27053 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27053 _Assembly.ID 1 _Assembly.Name 'KRAS oncogene promoter region' _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 'G4 within promoter region' 1 $KRAS22RT A . yes native no no . . . 27053 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_KRAS22RT _Entity.Sf_category entity _Entity.Sf_framecode KRAS22RT _Entity.Entry_ID 27053 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name KRAS22RT _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AGGGCGGTGTGGGAATAGGG AA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . 27053 1 2 . DG . 27053 1 3 . DG . 27053 1 4 . DG . 27053 1 5 . DC . 27053 1 6 . DG . 27053 1 7 . DG . 27053 1 8 . DT . 27053 1 9 . DG . 27053 1 10 . DT . 27053 1 11 . DG . 27053 1 12 . DG . 27053 1 13 . DG . 27053 1 14 . DA . 27053 1 15 . DA . 27053 1 16 . DT . 27053 1 17 . DA . 27053 1 18 . DG . 27053 1 19 . DG . 27053 1 20 . DG . 27053 1 21 . DA . 27053 1 22 . DA . 27053 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 . DA 1 1 27053 1 . DG 2 2 27053 1 . DG 3 3 27053 1 . DG 4 4 27053 1 . DC 5 5 27053 1 . DG 6 6 27053 1 . DG 7 7 27053 1 . DT 8 8 27053 1 . DG 9 9 27053 1 . DT 10 10 27053 1 . DG 11 11 27053 1 . DG 12 12 27053 1 . DG 13 13 27053 1 . DA 14 14 27053 1 . DA 15 15 27053 1 . DT 16 16 27053 1 . DA 17 17 27053 1 . DG 18 18 27053 1 . DG 19 19 27053 1 . DG 20 20 27053 1 . DA 21 21 27053 1 . DA 22 22 27053 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27053 _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 $KRAS22RT . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27053 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 27053 _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 $KRAS22RT . 'chemical synthesis' . . . . . . . . . . . . . . . . 27053 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_KRAS22RT _Sample.Sf_category sample _Sample.Sf_framecode sample_KRAS22RT _Sample.Entry_ID 27053 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 KRAS22RT 'natural abundance' . . 1 $KRAS22RT . . 2.5 . . mM . . . . 27053 1 2 KCl 'natural abundance' . . . . . . 90 . . mM . . . . 27053 1 3 KPi 'natural abundance' . . . . . . 20 . . mM . . . . 27053 1 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 27053 _Sample_condition_list.ID 1 _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' 110 . mM 27053 1 pH 6.65 . pH 27053 1 pressure 1 . atm 27053 1 temperature 293 . K 27053 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27053 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27053 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27053 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27053 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 27053 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Bruker Avance . 700 . . . 27053 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 27053 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_KRAS22RT isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27053 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_KRAS22RT_293K _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode KRAS22RT_293K _Chem_shift_reference.Entry_ID 27053 _Chem_shift_reference.ID 1 _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 na indirect 1.000000000 . . . . . 27053 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_KRAS22RT_chemicalshifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode KRAS22RT_chemicalshifts _Assigned_chem_shift_list.Entry_ID 27053 _Assigned_chem_shift_list.ID 1 _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 $KRAS22RT_293K _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' . . . 27053 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.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 DA H1' H 1 5.823 0.003 . 1 . . . . 1 A H1' . 27053 1 2 . 1 1 1 1 DA H2' H 1 2.360 0.002 . 2 . . . . 1 A H2' . 27053 1 3 . 1 1 1 1 DA H2'' H 1 2.500 0.005 . 2 . . . . 1 A H2'' . 27053 1 4 . 1 1 1 1 DA H3' H 1 4.717 0.001 . 1 . . . . 1 A H3' . 27053 1 5 . 1 1 1 1 DA H4' H 1 4.033 0.006 . 1 . . . . 1 A H4' . 27053 1 6 . 1 1 1 1 DA H5' H 1 3.550 0.001 . 1 . . . . 1 A H5' . 27053 1 7 . 1 1 1 1 DA H8 H 1 7.792 0.002 . 1 . . . . 1 A H8 . 27053 1 8 . 1 1 2 2 DG H1 H 1 11.598 0.003 . 1 . . . . 2 G H1 . 27053 1 9 . 1 1 2 2 DG H1' H 1 5.924 0.002 . 1 . . . . 2 G H1' . 27053 1 10 . 1 1 2 2 DG H2' H 1 2.637 0.007 . 2 . . . . 2 G H2' . 27053 1 11 . 1 1 2 2 DG H2'' H 1 2.870 0.003 . 2 . . . . 2 G H2'' . 27053 1 12 . 1 1 2 2 DG H3' H 1 4.919 0.006 . 1 . . . . 2 G H3' . 27053 1 13 . 1 1 2 2 DG H4' H 1 4.343 0.005 . 1 . . . . 2 G H4' . 27053 1 14 . 1 1 2 2 DG H5' H 1 4.016 0.005 . 1 . . . . 2 G H5' . 27053 1 15 . 1 1 2 2 DG H8 H 1 7.916 0.004 . 1 . . . . 2 G H8 . 27053 1 16 . 1 1 2 2 DG H21 H 1 9.383 0.000 . 1 . . . . 2 G H21 . 27053 1 17 . 1 1 2 2 DG H22 H 1 6.545 0.000 . 1 . . . . 2 G H22 . 27053 1 18 . 1 1 3 3 DG H1 H 1 11.079 0.005 . 1 . . . . 3 G H1 . 27053 1 19 . 1 1 3 3 DG H1' H 1 5.991 0.002 . 1 . . . . 3 G H1' . 27053 1 20 . 1 1 3 3 DG H2' H 1 2.383 0.001 . 2 . . . . 3 G H2' . 27053 1 21 . 1 1 3 3 DG H2'' H 1 2.757 0.002 . 2 . . . . 3 G H2'' . 27053 1 22 . 1 1 3 3 DG H3' H 1 4.820 0.000 . 1 . . . . 3 G H3' . 27053 1 23 . 1 1 3 3 DG H4' H 1 4.420 0.000 . 1 . . . . 3 G H4' . 27053 1 24 . 1 1 3 3 DG H5' H 1 4.093 0.005 . 2 . . . . 3 G H5' . 27053 1 25 . 1 1 3 3 DG H5'' H 1 4.191 0.006 . 2 . . . . 3 G H5'' . 27053 1 26 . 1 1 3 3 DG H8 H 1 7.479 0.003 . 1 . . . . 3 G H8 . 27053 1 27 . 1 1 3 3 DG H21 H 1 9.399 0.003 . 1 . . . . 3 G H21 . 27053 1 28 . 1 1 3 3 DG H22 H 1 6.547 0.003 . 1 . . . . 3 G H22 . 27053 1 29 . 1 1 4 4 DG H1 H 1 11.142 0.003 . 1 . . . . 4 G H1 . 27053 1 30 . 1 1 4 4 DG H1' H 1 6.185 0.005 . 1 . . . . 4 G H1' . 27053 1 31 . 1 1 4 4 DG H2' H 1 2.588 0.007 . 2 . . . . 4 G H2' . 27053 1 32 . 1 1 4 4 DG H2'' H 1 2.688 0.004 . 2 . . . . 4 G H2'' . 27053 1 33 . 1 1 4 4 DG H3' H 1 5.021 0.004 . 1 . . . . 4 G H3' . 27053 1 34 . 1 1 4 4 DG H4' H 1 4.514 0.004 . 1 . . . . 4 G H4' . 27053 1 35 . 1 1 4 4 DG H5' H 1 4.203 0.008 . 2 . . . . 4 G H5' . 27053 1 36 . 1 1 4 4 DG H5'' H 1 4.269 0.009 . 2 . . . . 4 G H5'' . 27053 1 37 . 1 1 4 4 DG H8 H 1 7.582 0.003 . 1 . . . . 4 G H8 . 27053 1 38 . 1 1 4 4 DG H21 H 1 8.852 0.000 . 1 . . . . 4 G H21 . 27053 1 39 . 1 1 4 4 DG H22 H 1 6.599 0.000 . 1 . . . . 4 G H22 . 27053 1 40 . 1 1 5 5 DC H1' H 1 6.382 0.003 . 1 . . . . 5 C H1' . 27053 1 41 . 1 1 5 5 DC H2' H 1 2.301 0.002 . 2 . . . . 5 C H2' . 27053 1 42 . 1 1 5 5 DC H2'' H 1 2.633 0.004 . 2 . . . . 5 C H2'' . 27053 1 43 . 1 1 5 5 DC H3' H 1 4.982 0.002 . 1 . . . . 5 C H3' . 27053 1 44 . 1 1 5 5 DC H4' H 1 4.523 0.002 . 1 . . . . 5 C H4' . 27053 1 45 . 1 1 5 5 DC H5 H 1 6.084 0.000 . 1 . . . . 5 C H5 . 27053 1 46 . 1 1 5 5 DC H5' H 1 4.172 0.000 . 2 . . . . 5 C H5' . 27053 1 47 . 1 1 5 5 DC H5'' H 1 4.278 0.002 . 2 . . . . 5 C H5'' . 27053 1 48 . 1 1 5 5 DC H6 H 1 7.911 0.002 . 1 . . . . 5 C H6 . 27053 1 49 . 1 1 6 6 DG H1 H 1 11.790 0.003 . 1 . . . . 6 G H1 . 27053 1 50 . 1 1 6 6 DG H1' H 1 6.091 0.003 . 1 . . . . 6 G H1' . 27053 1 51 . 1 1 6 6 DG H2' H 1 2.300 0.002 . 2 . . . . 6 G H2' . 27053 1 52 . 1 1 6 6 DG H2'' H 1 2.848 0.004 . 2 . . . . 6 G H2'' . 27053 1 53 . 1 1 6 6 DG H3' H 1 5.089 0.003 . 1 . . . . 6 G H3' . 27053 1 54 . 1 1 6 6 DG H4' H 1 4.373 0.007 . 1 . . . . 6 G H4' . 27053 1 55 . 1 1 6 6 DG H5' H 1 4.129 0.004 . 2 . . . . 6 G H5' . 27053 1 56 . 1 1 6 6 DG H5'' H 1 4.225 0.003 . 2 . . . . 6 G H5'' . 27053 1 57 . 1 1 6 6 DG H8 H 1 7.958 0.003 . 1 . . . . 6 G H8 . 27053 1 58 . 1 1 6 6 DG H21 H 1 6.325 0.000 . 1 . . . . 6 G H21 . 27053 1 59 . 1 1 6 6 DG H22 H 1 9.405 0.000 . 1 . . . . 6 G H22 . 27053 1 60 . 1 1 7 7 DG H1 H 1 11.212 0.004 . 1 . . . . 7 G H1 . 27053 1 61 . 1 1 7 7 DG H1' H 1 6.175 0.006 . 1 . . . . 7 G H1' . 27053 1 62 . 1 1 7 7 DG H2' H 1 2.598 0.004 . 2 . . . . 7 G H2' . 27053 1 63 . 1 1 7 7 DG H2'' H 1 2.752 0.001 . 2 . . . . 7 G H2'' . 27053 1 64 . 1 1 7 7 DG H3' H 1 5.073 0.002 . 1 . . . . 7 G H3' . 27053 1 65 . 1 1 7 7 DG H4' H 1 4.527 0.004 . 1 . . . . 7 G H4' . 27053 1 66 . 1 1 7 7 DG H5' H 1 4.215 0.000 . 2 . . . . 7 G H5' . 27053 1 67 . 1 1 7 7 DG H5'' H 1 4.340 0.000 . 2 . . . . 7 G H5'' . 27053 1 68 . 1 1 7 7 DG H8 H 1 7.898 0.005 . 1 . . . . 7 G H8 . 27053 1 69 . 1 1 7 7 DG H21 H 1 9.212 0.000 . 1 . . . . 7 G H21 . 27053 1 70 . 1 1 7 7 DG H22 H 1 6.766 0.000 . 1 . . . . 7 G H22 . 27053 1 71 . 1 1 8 8 DT H1' H 1 5.649 0.002 . 1 . . . . 8 T H1' . 27053 1 72 . 1 1 8 8 DT H2' H 1 2.064 0.009 . 2 . . . . 8 T H2' . 27053 1 73 . 1 1 8 8 DT H2'' H 1 2.093 0.010 . 2 . . . . 8 T H2'' . 27053 1 74 . 1 1 8 8 DT H3' H 1 4.522 0.003 . 1 . . . . 8 T H3' . 27053 1 75 . 1 1 8 8 DT H4' H 1 4.312 0.005 . 1 . . . . 8 T H4' . 27053 1 76 . 1 1 8 8 DT H5' H 1 4.228 0.009 . 2 . . . . 8 T H5' . 27053 1 77 . 1 1 8 8 DT H5'' H 1 3.990 0.003 . 2 . . . . 8 T H5'' . 27053 1 78 . 1 1 8 8 DT H6 H 1 7.316 0.004 . 1 . . . . 8 T H6 . 27053 1 79 . 1 1 8 8 DT H71 H 1 1.666 0.001 . 1 . . . . 8 T H71 . 27053 1 80 . 1 1 8 8 DT H72 H 1 1.666 0.001 . 1 . . . . 8 T H72 . 27053 1 81 . 1 1 8 8 DT H73 H 1 1.666 0.001 . 1 . . . . 8 T H73 . 27053 1 82 . 1 1 9 9 DG H1 H 1 11.122 0.005 . 1 . . . . 9 G H1 . 27053 1 83 . 1 1 9 9 DG H1' H 1 6.364 0.002 . 1 . . . . 9 G H1' . 27053 1 84 . 1 1 9 9 DG H2' H 1 2.359 0.000 . 2 . . . . 9 G H2' . 27053 1 85 . 1 1 9 9 DG H2'' H 1 2.963 0.002 . 2 . . . . 9 G H2'' . 27053 1 86 . 1 1 9 9 DG H3' H 1 4.904 0.002 . 1 . . . . 9 G H3' . 27053 1 87 . 1 1 9 9 DG H4' H 1 4.553 0.013 . 1 . . . . 9 G H4' . 27053 1 88 . 1 1 9 9 DG H5' H 1 4.119 0.001 . 2 . . . . 9 G H5' . 27053 1 89 . 1 1 9 9 DG H5'' H 1 4.317 0.004 . 2 . . . . 9 G H5'' . 27053 1 90 . 1 1 9 9 DG H8 H 1 7.565 0.003 . 1 . . . . 9 G H8 . 27053 1 91 . 1 1 9 9 DG H21 H 1 8.616 0.000 . 1 . . . . 9 G H21 . 27053 1 92 . 1 1 9 9 DG H22 H 1 7.389 0.000 . 1 . . . . 9 G H22 . 27053 1 93 . 1 1 10 10 DT H1' H 1 6.453 0.002 . 1 . . . . 10 T H1' . 27053 1 94 . 1 1 10 10 DT H2' H 1 2.427 0.007 . 2 . . . . 10 T H2' . 27053 1 95 . 1 1 10 10 DT H2'' H 1 2.538 0.006 . 2 . . . . 10 T H2'' . 27053 1 96 . 1 1 10 10 DT H3' H 1 5.082 0.004 . 1 . . . . 10 T H3' . 27053 1 97 . 1 1 10 10 DT H4' H 1 4.481 0.004 . 1 . . . . 10 T H4' . 27053 1 98 . 1 1 10 10 DT H5' H 1 4.195 0.001 . 2 . . . . 10 T H5' . 27053 1 99 . 1 1 10 10 DT H5'' H 1 4.345 0.010 . 2 . . . . 10 T H5'' . 27053 1 100 . 1 1 10 10 DT H6 H 1 7.877 0.003 . 1 . . . . 10 T H6 . 27053 1 101 . 1 1 10 10 DT H71 H 1 1.873 0.003 . 1 . . . . 10 T H71 . 27053 1 102 . 1 1 10 10 DT H72 H 1 1.873 0.003 . 1 . . . . 10 T H72 . 27053 1 103 . 1 1 10 10 DT H73 H 1 1.873 0.003 . 1 . . . . 10 T H73 . 27053 1 104 . 1 1 11 11 DG H1 H 1 11.827 0.003 . 1 . . . . 11 G H1 . 27053 1 105 . 1 1 11 11 DG H1' H 1 6.069 0.003 . 1 . . . . 11 G H1' . 27053 1 106 . 1 1 11 11 DG H2' H 1 2.511 0.002 . 2 . . . . 11 G H2' . 27053 1 107 . 1 1 11 11 DG H2'' H 1 2.890 0.005 . 2 . . . . 11 G H2'' . 27053 1 108 . 1 1 11 11 DG H3' H 1 5.019 0.004 . 1 . . . . 11 G H3' . 27053 1 109 . 1 1 11 11 DG H4' H 1 4.375 0.008 . 1 . . . . 11 G H4' . 27053 1 110 . 1 1 11 11 DG H5' H 1 4.234 0.006 . 2 . . . . 11 G H5' . 27053 1 111 . 1 1 11 11 DG H5'' H 1 4.191 0.001 . 2 . . . . 11 G H5'' . 27053 1 112 . 1 1 11 11 DG H8 H 1 8.033 0.003 . 1 . . . . 11 G H8 . 27053 1 113 . 1 1 11 11 DG H21 H 1 9.020 0.000 . 1 . . . . 11 G H21 . 27053 1 114 . 1 1 11 11 DG H22 H 1 6.927 0.000 . 1 . . . . 11 G H22 . 27053 1 115 . 1 1 12 12 DG H1 H 1 11.363 0.003 . 1 . . . . 12 G H1 . 27053 1 116 . 1 1 12 12 DG H1' H 1 5.917 0.006 . 1 . . . . 12 G H1' . 27053 1 117 . 1 1 12 12 DG H2' H 1 2.519 0.007 . 2 . . . . 12 G H2' . 27053 1 118 . 1 1 12 12 DG H2'' H 1 2.875 0.003 . 2 . . . . 12 G H2'' . 27053 1 119 . 1 1 12 12 DG H3' H 1 5.017 0.001 . 1 . . . . 12 G H3' . 27053 1 120 . 1 1 12 12 DG H4' H 1 4.766 0.002 . 1 . . . . 12 G H4' . 27053 1 121 . 1 1 12 12 DG H5' H 1 4.365 0.006 . 2 . . . . 12 G H5' . 27053 1 122 . 1 1 12 12 DG H5'' H 1 4.311 0.002 . 2 . . . . 12 G H5'' . 27053 1 123 . 1 1 12 12 DG H8 H 1 7.845 0.006 . 1 . . . . 12 G H8 . 27053 1 124 . 1 1 12 12 DG H21 H 1 9.206 0.000 . 1 . . . . 12 G H21 . 27053 1 125 . 1 1 12 12 DG H22 H 1 6.333 0.000 . 1 . . . . 12 G H22 . 27053 1 126 . 1 1 13 13 DG H1 H 1 11.106 0.004 . 1 . . . . 13 G H1 . 27053 1 127 . 1 1 13 13 DG H1' H 1 6.216 0.001 . 1 . . . . 13 G H1' . 27053 1 128 . 1 1 13 13 DG H2' H 1 2.336 0.001 . 2 . . . . 13 G H2' . 27053 1 129 . 1 1 13 13 DG H2'' H 1 2.382 0.006 . 2 . . . . 13 G H2'' . 27053 1 130 . 1 1 13 13 DG H3' H 1 4.612 0.003 . 1 . . . . 13 G H3' . 27053 1 131 . 1 1 13 13 DG H4' H 1 3.781 0.003 . 1 . . . . 13 G H4' . 27053 1 132 . 1 1 13 13 DG H5' H 1 3.138 0.002 . 2 . . . . 13 G H5' . 27053 1 133 . 1 1 13 13 DG H5'' H 1 2.862 0.005 . 2 . . . . 13 G H5'' . 27053 1 134 . 1 1 13 13 DG H8 H 1 7.606 0.002 . 1 . . . . 13 G H8 . 27053 1 135 . 1 1 13 13 DG H21 H 1 8.716 0.000 . 1 . . . . 13 G H21 . 27053 1 136 . 1 1 13 13 DG H22 H 1 6.866 0.000 . 1 . . . . 13 G H22 . 27053 1 137 . 1 1 14 14 DA H1' H 1 6.160 0.002 . 1 . . . . 14 A H1' . 27053 1 138 . 1 1 14 14 DA H2' H 1 2.610 0.004 . 2 . . . . 14 A H2' . 27053 1 139 . 1 1 14 14 DA H2'' H 1 2.713 0.009 . 2 . . . . 14 A H2'' . 27053 1 140 . 1 1 14 14 DA H3' H 1 4.795 0.004 . 1 . . . . 14 A H3' . 27053 1 141 . 1 1 14 14 DA H4' H 1 4.262 0.007 . 1 . . . . 14 A H4' . 27053 1 142 . 1 1 14 14 DA H5' H 1 4.032 0.003 . 2 . . . . 14 A H5' . 27053 1 143 . 1 1 14 14 DA H5'' H 1 3.917 0.004 . 2 . . . . 14 A H5'' . 27053 1 144 . 1 1 14 14 DA H8 H 1 8.157 0.001 . 1 . . . . 14 A H8 . 27053 1 145 . 1 1 15 15 DA H1' H 1 6.335 0.002 . 1 . . . . 15 A H1' . 27053 1 146 . 1 1 15 15 DA H2' H 1 2.713 0.003 . 2 . . . . 15 A H2' . 27053 1 147 . 1 1 15 15 DA H2'' H 1 2.869 0.006 . 2 . . . . 15 A H2'' . 27053 1 148 . 1 1 15 15 DA H3' H 1 4.990 0.004 . 1 . . . . 15 A H3' . 27053 1 149 . 1 1 15 15 DA H4' H 1 4.425 0.005 . 1 . . . . 15 A H4' . 27053 1 150 . 1 1 15 15 DA H5' H 1 4.193 0.001 . 2 . . . . 15 A H5' . 27053 1 151 . 1 1 15 15 DA H5'' H 1 4.016 0.004 . 2 . . . . 15 A H5'' . 27053 1 152 . 1 1 15 15 DA H8 H 1 8.352 0.004 . 1 . . . . 15 A H8 . 27053 1 153 . 1 1 16 16 DT H1' H 1 5.945 0.006 . 1 . . . . 16 T H1' . 27053 1 154 . 1 1 16 16 DT H2' H 1 1.544 0.001 . 2 . . . . 16 T H2' . 27053 1 155 . 1 1 16 16 DT H2'' H 1 2.017 0.002 . 2 . . . . 16 T H2'' . 27053 1 156 . 1 1 16 16 DT H3' H 1 4.983 0.007 . 1 . . . . 16 T H3' . 27053 1 157 . 1 1 16 16 DT H4' H 1 4.679 0.000 . 1 . . . . 16 T H4' . 27053 1 158 . 1 1 16 16 DT H5' H 1 4.171 0.006 . 2 . . . . 16 T H5' . 27053 1 159 . 1 1 16 16 DT H5'' H 1 4.012 0.002 . 2 . . . . 16 T H5'' . 27053 1 160 . 1 1 16 16 DT H6 H 1 7.433 0.002 . 1 . . . . 16 T H6 . 27053 1 161 . 1 1 16 16 DT H71 H 1 1.797 0.002 . 1 . . . . 16 T H71 . 27053 1 162 . 1 1 16 16 DT H72 H 1 1.797 0.002 . 1 . . . . 16 T H72 . 27053 1 163 . 1 1 16 16 DT H73 H 1 1.797 0.002 . 1 . . . . 16 T H73 . 27053 1 164 . 1 1 17 17 DA H1' H 1 6.131 0.003 . 1 . . . . 17 A H1' . 27053 1 165 . 1 1 17 17 DA H2' H 1 2.679 0.012 . 1 . . . . 17 A H2' . 27053 1 166 . 1 1 17 17 DA H3' H 1 4.977 0.001 . 1 . . . . 17 A H3' . 27053 1 167 . 1 1 17 17 DA H4' H 1 4.131 0.004 . 1 . . . . 17 A H4' . 27053 1 168 . 1 1 17 17 DA H5' H 1 3.986 0.006 . 2 . . . . 17 A H5' . 27053 1 169 . 1 1 17 17 DA H5'' H 1 3.823 0.004 . 2 . . . . 17 A H5'' . 27053 1 170 . 1 1 17 17 DA H8 H 1 7.936 0.002 . 1 . . . . 17 A H8 . 27053 1 171 . 1 1 18 18 DG H1 H 1 11.349 0.006 . 1 . . . . 18 G H1 . 27053 1 172 . 1 1 18 18 DG H1' H 1 5.985 0.002 . 1 . . . . 18 G H1' . 27053 1 173 . 1 1 18 18 DG H2' H 1 2.613 0.008 . 2 . . . . 18 G H2' . 27053 1 174 . 1 1 18 18 DG H2'' H 1 2.855 0.003 . 2 . . . . 18 G H2'' . 27053 1 175 . 1 1 18 18 DG H3' H 1 4.946 0.004 . 1 . . . . 18 G H3' . 27053 1 176 . 1 1 18 18 DG H4' H 1 4.391 0.008 . 1 . . . . 18 G H4' . 27053 1 177 . 1 1 18 18 DG H5' H 1 4.124 0.002 . 1 . . . . 18 G H5' . 27053 1 178 . 1 1 18 18 DG H8 H 1 8.065 0.002 . 1 . . . . 18 G H8 . 27053 1 179 . 1 1 18 18 DG H21 H 1 8.878 0.000 . 1 . . . . 18 G H21 . 27053 1 180 . 1 1 18 18 DG H22 H 1 5.938 0.000 . 1 . . . . 18 G H22 . 27053 1 181 . 1 1 19 19 DG H1 H 1 11.212 0.004 . 1 . . . . 19 G H1 . 27053 1 182 . 1 1 19 19 DG H1' H 1 5.964 0.005 . 1 . . . . 19 G H1' . 27053 1 183 . 1 1 19 19 DG H2' H 1 2.656 0.003 . 2 . . . . 19 G H2' . 27053 1 184 . 1 1 19 19 DG H2'' H 1 2.873 0.000 . 2 . . . . 19 G H2'' . 27053 1 185 . 1 1 19 19 DG H3' H 1 4.979 0.003 . 1 . . . . 19 G H3' . 27053 1 186 . 1 1 19 19 DG H4' H 1 4.168 0.001 . 1 . . . . 19 G H4' . 27053 1 187 . 1 1 19 19 DG H5' H 1 4.335 0.018 . 2 . . . . 19 G H5' . 27053 1 188 . 1 1 19 19 DG H5'' H 1 4.181 0.003 . 2 . . . . 19 G H5'' . 27053 1 189 . 1 1 19 19 DG H8 H 1 7.835 0.006 . 1 . . . . 19 G H8 . 27053 1 190 . 1 1 19 19 DG H21 H 1 8.891 0.000 . 1 . . . . 19 G H21 . 27053 1 191 . 1 1 19 19 DG H22 H 1 6.540 0.000 . 1 . . . . 19 G H22 . 27053 1 192 . 1 1 20 20 DG H1 H 1 10.684 0.005 . 1 . . . . 20 G H1 . 27053 1 193 . 1 1 20 20 DG H1' H 1 5.906 0.010 . 1 . . . . 20 G H1' . 27053 1 194 . 1 1 20 20 DG H2' H 1 2.381 0.004 . 2 . . . . 20 G H2' . 27053 1 195 . 1 1 20 20 DG H2'' H 1 2.655 0.005 . 2 . . . . 20 G H2'' . 27053 1 196 . 1 1 20 20 DG H3' H 1 4.841 0.002 . 1 . . . . 20 G H3' . 27053 1 197 . 1 1 20 20 DG H4' H 1 4.391 0.004 . 1 . . . . 20 G H4' . 27053 1 198 . 1 1 20 20 DG H5' H 1 4.189 0.003 . 2 . . . . 20 G H5' . 27053 1 199 . 1 1 20 20 DG H5'' H 1 4.026 0.006 . 2 . . . . 20 G H5'' . 27053 1 200 . 1 1 20 20 DG H8 H 1 7.504 0.005 . 1 . . . . 20 G H8 . 27053 1 201 . 1 1 20 20 DG H21 H 1 8.301 0.000 . 1 . . . . 20 G H21 . 27053 1 202 . 1 1 20 20 DG H22 H 1 6.593 0.000 . 1 . . . . 20 G H22 . 27053 1 203 . 1 1 21 21 DA H1' H 1 5.810 0.003 . 1 . . . . 21 A H1' . 27053 1 204 . 1 1 21 21 DA H2' H 1 2.237 0.000 . 2 . . . . 21 A H2' . 27053 1 205 . 1 1 21 21 DA H2'' H 1 2.392 0.005 . 2 . . . . 21 A H2'' . 27053 1 206 . 1 1 21 21 DA H3' H 1 4.716 0.002 . 1 . . . . 21 A H3' . 27053 1 207 . 1 1 21 21 DA H4' H 1 4.192 0.001 . 1 . . . . 21 A H4' . 27053 1 208 . 1 1 21 21 DA H5' H 1 4.029 0.002 . 1 . . . . 21 A H5' . 27053 1 209 . 1 1 21 21 DA H8 H 1 7.675 0.003 . 1 . . . . 21 A H8 . 27053 1 210 . 1 1 22 22 DA H1' H 1 5.908 0.002 . 1 . . . . 22 A H1' . 27053 1 211 . 1 1 22 22 DA H2 H 1 7.361 0.000 . 1 . . . . 22 A H2 . 27053 1 212 . 1 1 22 22 DA H2' H 1 2.188 0.004 . 2 . . . . 22 A H2' . 27053 1 213 . 1 1 22 22 DA H2'' H 1 2.297 0.003 . 2 . . . . 22 A H2'' . 27053 1 214 . 1 1 22 22 DA H3' H 1 4.726 0.009 . 1 . . . . 22 A H3' . 27053 1 215 . 1 1 22 22 DA H4' H 1 4.440 0.007 . 1 . . . . 22 A H4' . 27053 1 216 . 1 1 22 22 DA H5' H 1 3.934 0.003 . 2 . . . . 22 A H5' . 27053 1 217 . 1 1 22 22 DA H5'' H 1 4.025 0.000 . 2 . . . . 22 A H5'' . 27053 1 218 . 1 1 22 22 DA H8 H 1 7.816 0.003 . 1 . . . . 22 A H8 . 27053 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_KRAS22RT_293K_list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode KRAS22RT_293K_list _Spectral_peak_list.Entry_ID 27053 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_KRAS22RT _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 A1H1'-H8 5.822 7.794 A1H1'-G2H8 5.819 7.915 A1H2"-H1' 2.500 5.823 A1H2"-H5'/5" 2.510 3.542 A1H2"-H8 2.500 7.788 A1H2"-G18H1 2.506 11.349 A1H2'-H1' 2.358 5.823 A1H2'-H2" 2.363 2.493 A1H2'-H5'/5" 2.363 3.549 A1H2'-H8 2.359 7.793 A1H2'-G18H1 2.359 11.348 A1H3'-H1' 4.718 5.828 A1H3'-H8 4.716 7.794 A1H4'-H8 4.027 7.791 A1H5'/5"-H4' 3.549 4.039 A1H5'/5"-H8 3.550 7.792 G2H1'-H8 5.921 7.917 G2H1'-G3H8 5.927 7.477 G2H2"-H3' 2.871 4.920 G2H2"-H8 2.866 7.912 G2H2"-G3H8 2.872 7.479 G2H2'-H3' 2.639 4.916 G2H2'-H4' 2.623 4.346 G2H2'-H5'/5" 2.645 4.024 G2H2'-H8 2.637 7.917 G2H2'-G3H8 2.639 7.478 G2H2'-G7H1 2.646 11.204 G2H2'-G12H1 2.634 11.361 G2H21-H1 9.383 11.598 G2H22-H1 6.545 11.599 G2H3'-H1' 4.917 5.923 G2H3'-H8 4.932 7.916 G2H3'-G3H8 4.919 7.477 G2H4'-H3' 4.349 4.915 G2H4'-H8 4.336 7.917 G2H5'/5"-H3' 4.016 4.913 G2H5'/5"-H4' 4.011 4.342 G2H5'/5"-H8 4.013 7.917 G2H8-G18H1 7.923 11.350 G2H8-G19H1 7.909 11.215 G3H1-G2H1 11.075 11.598 G3H1-G2H1 11.075 11.598 G3H1-G6H1 11.083 11.791 G3H1'-H8 5.993 7.476 G3H1'-G4H8 5.993 7.583 G3H2"-H1' 2.753 5.990 G3H2"-H8 2.758 7.478 G3H2"-G4H1 2.758 11.141 G3H2"-G4H8 2.756 7.584 G3H2'-H1' 2.383 5.990 G3H2'-H2" 2.384 2.760 G3H2'-H8 2.382 7.479 G3H2'-G4H8 2.387 7.585 G3H21-H1 9.396 11.075 G3H22-H1 6.544 11.076 G3H22-H21 6.550 9.402 G3H3'-H1' 4.819 5.991 G3H3'-H8 4.820 7.485 G3H3'-G4H8 4.820 7.583 G3H4'-H8 4.421 7.482 G3H5"-H1' 4.198 5.990 G3H5"-H4' 4.191 4.420 G3H5"-H8 4.184 7.474 G3H5'-H1' 4.098 5.987 G3H5'-H4' 4.086 4.420 G3H5'-H8 4.094 7.475 G3H8-G19H1 7.482 11.210 G3H8-G20H1 7.480 10.685 G4H1'-H8 6.175 7.584 G4H2"-H1' 2.686 6.189 G4H2"-H3' 2.685 5.019 G4H2"-H8 2.693 7.584 G4H2'-H1 2.599 11.142 G4H2'-H1' 2.588 6.179 G4H2'-H3' 2.579 5.019 G4H2'-H8 2.587 7.576 G4H21-H1 8.852 11.142 G4H22-H1 6.599 11.148 G4H3'-H1' 5.029 6.190 G4H3'-H8 5.024 7.582 G4H4'-H1' 4.518 6.188 G4H4'-H3' 4.509 5.018 G4H4'-H8 4.515 7.581 G4H5"-G3H1' 4.275 5.991 G4H5"-H1' 4.261 6.189 G4H5"-H3' 4.261 5.018 G4H5"-H8 4.280 7.581 G4H5'-H1' 4.199 6.183 G4H5'-H3' 4.196 5.016 G4H5'-H8 4.214 7.588 G4H8-G20H1 7.583 10.684 C5H1'-H6 6.375 7.913 C5H2"-H1' 2.630 6.383 C5H2"-H3' 2.640 4.980 C5H2"-G6H5' 2.634 4.127 C5H2'-H1' 2.305 6.383 C5H2'-H2" 2.300 2.629 C5H2'-H3' 2.300 4.984 C5H2'-H5" 2.300 4.281 C5H2'-H6 2.302 7.906 C5H3'-H1' 4.981 6.385 C5H3'-H6 4.981 7.912 C5H4'-H1' 4.522 6.382 C5H4'-H3' 4.521 4.986 C5H4'-H6 4.525 7.910 C5H5-H6 6.084 7.912 C5H5"-H1' 4.275 6.384 C5H5"-H6 4.277 7.912 C5H5'-H1' 4.171 6.383 C5H5'-H6 4.172 7.911 G6H1'-H8 6.093 7.959 G6H2"-G3H1 2.850 11.080 G6H2"-H1' 2.852 6.087 G6H2"-H3' 2.849 5.090 G6H2"-H5" 2.853 4.223 G6H2"-H8 2.840 7.958 G6H2'-G3H1 2.299 11.077 G6H2'-H1' 2.304 6.087 G6H2'-H2" 2.300 2.845 G6H2'-H3' 2.300 5.090 G6H2'-H4' 2.303 4.363 G6H2'-H5" 2.301 4.222 G6H2'-H8 2.296 7.958 G6H2'-T8H3' 2.299 4.518 G6H21-H1 6.325 11.785 G6H22-H1 9.405 11.788 G6H3'-H1' 5.087 6.092 G6H3'-H8 5.093 7.962 G6H4'-H1' 4.370 6.092 G6H4'-H8 4.379 7.957 G6H5"-H1' 4.230 6.091 G6H5"-H3' 4.223 5.083 G6H5"-H8 4.228 7.958 G6H5'-H1' 4.123 6.095 G6H5'-H3' 4.132 5.091 G6H5'-H4' 4.133 4.379 G6H5'-H8 4.128 7.959 G6H8-G2H1 7.956 11.597 G6H8-G11H1 7.952 11.826 G7H1-G6H1 11.215 11.791 G7H1-G11H1 11.210 11.829 G7H1'-H8 6.186 7.901 G7H2"-H1' 2.750 6.171 G7H2"-H3' 2.752 5.075 G7H2"-H8 2.754 7.899 G7H2"-G9H8 2.758 7.559 G7H2'-H1' 2.598 6.171 G7H2'-H2" 2.593 2.753 G7H2'-H3' 2.598 5.075 G7H2'-H8 2.603 7.901 G7H2'-G9H8 2.598 7.558 G7H21-H1 9.212 11.209 G7H22-H1 6.766 11.212 G7H3'-H1' 5.069 6.172 G7H3'-H8 5.073 7.895 G7H4'-H1' 4.531 6.174 G7H4'-H8 4.523 7.898 G7H5"-H8 4.340 7.891 G7H5'-H8 4.215 7.892 G7H8-G3H1 7.907 11.076 T8H1'-G4H1 5.649 11.141 T8H1'-H6 5.651 7.314 T8H1'-G9H8 5.652 7.564 T8H2"-G4H1 2.088 11.145 T8H2"-H1' 2.097 5.648 T8H2"-H3' 2.097 4.521 T8H2"-H4' 2.111 4.308 T8H2"-H6 2.080 7.314 T8H2'-H1' 2.068 5.647 T8H2'-H3' 2.066 4.523 T8H2'-H4' 2.058 4.308 T8H2'-H5" 2.054 3.990 T8H2'-H6 2.080 7.314 T8H3'-H1' 4.523 5.648 T8H3'-H6 4.526 7.313 T8H4'-H1' 4.313 5.648 T8H4'-H6 4.321 7.315 T8H5"-H1' 3.993 5.652 T8H5"-H5' 3.989 4.239 T8H5"-H6 3.991 7.315 T8H5"-G9H8 3.985 7.564 T8H5'-H1' 4.233 5.647 T8H5'-H6 4.227 7.313 T8H5'-G9H8 4.214 7.570 T8H6-G9H1 7.328 11.131 T8H7-G4H1 1.668 11.141 T8H7-G4H1' 1.666 6.190 T8H7-G4H3' 1.665 5.023 T8H7-G4H8 1.666 7.580 T8H7-H1' 1.665 5.649 T8H7-H2" 1.667 2.086 T8H7-H2' 1.663 2.057 T8H7-H6 1.665 7.314 G9H1'-H8 6.365 7.565 G9H2"-H1' 2.963 6.364 G9H2"-H3' 2.965 4.902 G9H2"-H8 2.960 7.562 G9H2'-H1' 2.359 6.363 G9H2'-H2" 2.359 2.960 G9H2'-H3' 2.359 4.903 G9H2'-H8 2.359 7.564 G9H21-H1 8.616 11.123 G9H22-H1 7.389 11.119 G9H3'-H1' 4.905 6.362 G9H3'-H8 4.906 7.561 G9H4'-H1' 4.566 6.365 G9H4'-H8 4.541 7.564 G9H5"-H1' 4.321 6.364 G9H5"-H8 4.312 7.565 G9H5'-H1' 4.120 6.362 G9H5'-H8 4.117 7.564 G9H8-G4H1 7.571 11.135 T10H1'-H6 6.455 7.879 T10H2"-H1' 2.532 6.454 T10H2"-H3' 2.548 5.082 T10H2"-H6 2.540 7.871 T10H2'-H1' 2.432 6.454 T10H2'-H2" 2.432 2.533 T10H2'-H3' 2.426 5.083 T10H2'-H5" 2.413 4.330 T10H2'-H6 2.427 7.880 T10H3'-G9H1' 5.087 6.367 T10H3'-G9H8 5.073 7.562 T10H3'-H1' 5.083 6.453 T10H3'-H6 5.082 7.877 T10H4'-H1' 4.478 6.454 T10H4'-H3' 4.487 5.085 T10H4'-H6 4.478 7.879 T10H5"-H1' 4.344 6.455 T10H5"-H3' 4.348 5.082 T10H5"-H6 4.358 7.877 T10H5'-H1' 4.194 6.453 T10H5'-H3' 4.197 5.084 T10H5'-H6 4.194 7.877 T10H7-H1' 1.878 6.447 T10H7-H2" 1.871 2.539 T10H7-H2' 1.872 2.433 T10H7-H6 1.870 7.879 G11H1'-H8 6.071 8.031 G11H1'-G12H8 6.069 7.847 G11H2"-H1' 2.881 6.069 G11H2"-H3' 2.891 5.013 G11H2"-H8 2.895 8.033 G11H2'-H1' 2.512 6.067 G11H2'-H2" 2.511 2.892 G11H2'-H3' 2.509 5.020 G11H2'-H4' 2.509 4.383 G11H2'-H8 2.514 8.032 G11H21-H1 9.020 11.829 G11H22-H1 6.927 11.828 G11H3'-H1' 5.019 6.065 G11H3'-H8 5.026 8.030 G11H4'-H1' 4.371 6.067 G11H4'-H3' 4.384 5.017 G11H4'-H8 4.374 8.033 G11H5"-H1' 4.191 6.073 G11H5"-H8 4.192 8.028 G11H5'-H1' 4.240 6.072 G11H5'-H4' 4.225 4.362 G11H5'-H8 4.237 8.034 G11H8-G6H1 8.034 11.795 G11H8-G7H1 8.038 11.219 G12H1-G11H1 11.360 11.827 G12H1'-H8 5.931 7.832 G12H1'-H8 5.916 7.851 G12H1'-G13H8 5.913 7.606 G12H2"-G7H1 2.876 11.210 G12H2"-G11H1 2.880 11.834 G12H2"-H1' 2.871 5.924 G12H2"-H8 2.873 7.839 G12H2'-G7H1 2.516 11.216 G12H2'-G9H1 2.517 11.119 G12H2'-H1' 2.516 5.913 G12H2'-H3' 2.535 5.017 G12H2'-H5" 2.517 4.314 G12H2'-H8 2.513 7.846 G12H2'-G13H4' 2.510 3.782 G12H2'-G13H5' 2.515 3.137 G12H2'-G13H8 2.514 7.605 G12H21-H1 9.206 11.359 G12H22-H1 6.333 11.363 G12H3'-H8 5.016 7.846 G12H4'-H1' 4.767 5.916 G12H4'-H8 4.763 7.848 G12H4'-G13H8 4.769 7.609 G12H5"-H1' 4.310 5.918 G12H5"-H8 4.308 7.851 G12H5'-H1' 4.371 5.911 G12H8-G7H1 7.845 11.212 G12H8-G11H1 7.843 11.823 G13H1-G12H1 11.100 11.365 G13H1'-H8 6.213 7.602 G13H2"-H1 2.371 11.110 G13H2"-H1' 2.387 6.217 G13H2"-H4' 2.385 3.779 G13H2"-H5' 2.386 3.135 G13H2"-H8 2.383 7.605 G13H2'-H1' 2.335 6.217 G13H2'-H4' 2.335 3.781 G13H2'-H5' 2.336 3.136 G13H2'-H8 2.337 7.607 G13H21-H1 8.716 11.104 G13H22-H1 6.866 11.109 G13H3'-H1' 4.609 6.217 G13H3'-H8 4.615 7.607 G13H3'-A14H8 4.613 8.157 G13H4'-H1' 3.783 6.217 G13H4'-H8 3.786 7.605 G13H4'-A14H8 3.782 8.156 G13H5"-G12H1 2.862 11.365 G13H5"-G12H5' 2.855 4.359 G13H5"-H1' 2.858 6.216 G13H5"-H4' 2.864 3.781 G13H5"-H5' 2.864 3.136 G13H5"-H8 2.870 7.605 G13H5'-G12H1' 3.138 5.911 G13H5'-H1' 3.138 6.216 G13H5'-H4' 3.139 3.781 G13H5'-H8 3.139 7.605 G13H5'-A14H8 3.141 8.156 G13H8-G9H1 7.601 11.119 G13H8-G12H8 7.610 7.852 A14H1'-H8 6.161 8.157 A14H1'-A15H8 6.157 8.354 A14H2"-H1' 2.716 6.160 A14H2"-H4' 2.708 4.261 A14H2"-H8 2.711 8.157 A14H2"-A15H2" 2.710 2.863 A14H2"-A15H4' 2.730 4.419 A14H2'-G13H4' 2.610 3.778 A14H2'-H1' 2.614 6.158 A14H2'-H2" 2.616 2.703 A14H2'-H5" 2.605 3.914 A14H2'-H8 2.609 8.158 A14H2'-A15H8 2.607 8.354 A14H3'-H1' 4.789 6.163 A14H3'-H8 4.798 8.157 A14H3'-A15H8 4.797 8.356 A14H4'-H1' 4.252 6.163 A14H4'-H8 4.264 8.159 A14H5"-H1' 3.919 6.157 A14H5"-H4' 3.918 4.272 A14H5"-H5' 3.923 4.029 A14H5"-H8 3.913 8.157 A14H5'-H1' 4.031 6.160 A14H5'-H8 4.036 8.159 A15H1'-G11H1 6.335 11.823 A15H1'-H8 6.336 8.354 A15H1'-T16H6 6.332 7.435 A15H2"-A14H8 2.862 8.157 A15H2"-H1' 2.869 6.334 A15H2"-H3' 2.869 4.995 A15H2"-H8 2.869 8.354 A15H2"-T16H5' 2.880 4.176 A15H2'-H1' 2.709 6.335 A15H2'-H8 2.714 8.354 A15H2'-T16H6 2.715 7.432 A15H3'-H1' 4.990 6.335 A15H3'-H8 4.992 8.354 A15H4'-H1' 4.427 6.334 A15H4'-H3' 4.432 4.984 A15H4'-H8 4.420 8.353 A15H5"-H1' 4.020 6.337 A15H5"-H8 4.013 8.346 A15H5'-H1' 4.192 6.336 A15H5'-H8 4.194 8.354 T16H1'-H6 5.952 7.431 T16H2"-H1' 2.018 5.949 T16H2"-H6 2.016 7.433 T16H2"-A17H5" 2.017 3.826 T16H2"-A17H8 2.019 7.936 T16H2'-H1' 1.545 5.948 T16H2'-H2" 1.545 2.015 T16H2'-H6 1.545 7.433 T16H2'-A17H5" 1.545 3.822 T16H2'-A17H8 1.542 7.939 T16H3'-H1' 4.976 5.944 T16H3'-H6 4.989 7.432 T16H4'-H6 4.679 7.436 T16H5"-H1' 4.009 5.938 T16H5"-H5' 4.013 4.172 T16H5"-H6 4.013 7.432 T16H5'-H1' 4.176 5.936 T16H5'-H6 4.161 7.435 T16H7-A15H1' 1.799 6.332 T16H7-A15H8 1.795 8.344 T16H7-H6 1.797 7.433 A17H1'-H8 6.136 7.936 A17H2"/2'-H1' 2.669 6.131 A17H2"/2'-H3' 2.674 4.978 A17H2"/2'-H5" 2.699 3.826 A17H2"/2'-H8 2.673 7.934 A17H3'-H1' 4.976 6.131 A17H3'-H8 4.978 7.933 A17H4'-H1' 4.128 6.127 A17H4'-H8 4.135 7.934 A17H5"-H1' 3.828 6.131 A17H5"-H3' 3.821 4.976 A17H5"-H5' 3.826 3.976 A17H5"-H8 3.817 7.937 A17H5'-H1' 3.990 6.132 A17H5'-H3' 3.985 4.975 A17H5'-H8 3.991 7.935 G18H1-G2H1 11.340 11.594 G18H1'-H8 5.984 8.067 G18H2"-H1' 2.855 5.985 G18H2"-H3' 2.856 4.939 G18H2"-H5'/5" 2.852 4.122 G18H2"-H8 2.853 8.065 G18H2'-H1' 2.606 5.984 G18H2'-H2" 2.627 2.859 G18H2'-H3' 2.607 4.946 G18H2'-H8 2.612 8.066 G18H21-H1 8.878 11.354 G18H22-H1 5.938 11.351 G18H3'-H1' 4.949 5.985 G18H3'-H8 4.950 8.066 G18H3'-H8 4.950 8.065 G18H4'-H1' 4.403 5.989 G18H4'-H3' 4.383 4.943 G18H4'-H8 4.388 8.061 G18H5'/5"-H1' 4.123 5.984 G18H5'/5"-H3' 4.124 4.947 G18H5'/5"-H8 4.128 8.066 G18H8-G11H1 8.064 11.828 G18H8-G12H1 8.066 11.369 G19H1-G2H1 11.209 11.604 G19H1-G18H1 11.207 11.357 G19H1'-H8 5.962 7.835 G19H1'-G20H8 5.960 7.511 G19H2"-H8 2.873 7.839 G19H2'-G13H1 2.660 11.102 G19H2'-H8 2.655 7.834 G19H2'-G20H1 2.654 10.680 G19H21-H1 8.891 11.219 G19H22-H1 6.540 11.217 G19H3'-H1' 4.979 5.971 G19H3'-H8 4.976 7.834 G19H3'-G20H8 4.977 7.508 G19H4'-T16H6 4.169 7.435 G19H4'-G18H1 4.167 11.340 G19H5"-H3' 4.185 4.985 G19H5"-H5' 4.179 4.317 G19H5"-H8 4.180 7.841 G19H5'-H8 4.353 7.843 G19H8-G12H1 7.825 11.364 G19H8-G12H1 7.826 11.364 G19H8-G13H1 7.839 11.114 G19H8-G18H8 7.832 8.060 G20H1-G3H1 10.690 11.090 G20H1-G19H1 10.684 11.211 G20H1'-H8 5.914 7.512 G20H1'-H8 5.929 7.495 G20H1'-A21H8 5.907 7.675 G20H2"-H1' 2.657 5.910 G20H2"-H4' 2.646 4.386 G20H2"-H5' 2.659 4.193 G20H2"-H8 2.660 7.505 G20H2"-A21H8 2.655 7.674 G20H2'-G19H1 2.373 11.210 G20H2'-H1 2.384 10.684 G20H2'-H1' 2.383 5.899 G20H2'-H2" 2.385 2.652 G20H2'-H4' 2.379 4.389 G20H2'-H8 2.384 7.508 G20H21-H1 8.301 10.672 G20H22-H1 6.593 10.680 G20H3'-H1' 4.843 5.897 G20H3'-H8 4.838 7.499 G20H3'-A21H8 4.843 7.675 G20H4'-H1' 4.396 5.899 G20H4'-H8 4.393 7.502 G20H5"-H1' 4.018 5.900 G20H5"-H5' 4.031 4.185 G20H5"-H8 4.028 7.507 G20H5'-H1' 4.189 5.900 G20H5'-H8 4.188 7.500 G20H8-G13H1 7.503 11.106 G20H8-G19H8 7.503 7.838 A21H1'-G20H1 5.809 10.684 A21H1'-H8 5.806 7.675 A21H2"-H1' 2.391 5.811 A21H2"-H4' 2.395 4.191 A21H2"-H5'/5" 2.383 4.031 A21H2"-H8 2.389 7.674 A21H2"-A22H5' 2.395 3.931 A21H2"-A22H8 2.398 7.818 A21H2'-H1' 2.237 5.808 A21H2'-H2" 2.236 2.394 A21H2'-H8 2.237 7.675 A21H2'-H8 2.237 7.675 A21H3'-H1' 4.718 5.815 A21H3'-H8 4.713 7.670 A21H4'-H1' 4.193 5.808 A21H4'-H8 4.193 7.676 A21H4'-A22H4' 4.190 4.452 A21H5'/5"-H1' 4.026 5.814 A21H5'/5"-H8 4.031 7.675 A21H8-G20H1 7.684 10.690 A22H1'-G20H1 5.906 10.683 A22H1'-H8 5.910 7.818 A22H2-G20H1 7.361 10.687 A22H2"-H1' 2.294 5.907 A22H2"-H4' 2.300 4.434 A22H2"-H8 2.300 7.815 A22H2'-H1' 2.185 5.906 A22H2'-H2" 2.185 2.294 A22H2'-H4' 2.187 4.434 A22H2'-H8 2.195 7.815 A22H3'-H1' 4.736 5.909 A22H3'-H8 4.717 7.818 A22H4'-H8 4.439 7.816 A22H5"-H8 4.025 7.809 A22H5'-H8 3.937 7.815 ; loop_ _Spectral_dim.ID _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.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 2 H 1 H . . 17 ppm . . . 27053 1 stop_ save_