data_28081 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28081 _Entry.Title ; Trimolecular G-quadruplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-02-17 _Entry.Accession_date 2020-02-17 _Entry.Last_release_date 2020-02-17 _Entry.Original_release_date 2020-02-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 Haitao Jing . . . . 28081 2 Wenqiang Fu . . . . 28081 3 Na Zhang . . . . 28081 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 28081 spectral_peak_list 2 28081 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 27 28081 '15N chemical shifts' 9 28081 '1H chemical shifts' 167 28081 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 . . 2021-07-28 2020-02-17 update BMRB 'update entry citation' 28081 1 . . 2021-01-25 2020-02-17 original author 'original release' 28081 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 28081 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33524157 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR structural study on the self-trimerization of d(GTTAGG) into a dynamic trimolecular G-quadruplex assembly preferentially in Na+ solution with a moderate K+ tolerance ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acid Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 49 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _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 2306 _Citation.Page_last 2316 _Citation.Year 2021 _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 Haitao Jing H. . . . 28081 1 2 Wenqiang Fu W. . . . 28081 1 3 Wenxuan Hu W. . . . 28081 1 4 Suping Xu S. . . . 28081 1 5 Xiaojuan Xu X. . . . 28081 1 6 Miao He M. . . . 28081 1 7 Yangzhong Liu Y. . . . 28081 1 8 Na Zhang N. . . . 28081 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28081 _Assembly.ID 1 _Assembly.Name 'Trimolecular G-quadruplex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 'Chain A' 1 $Trimolecular_G-quadruplex A . yes native no no . . . 28081 1 2 'Chain B' 1 $Trimolecular_G-quadruplex B . yes native no no . . . 28081 1 3 'Chain C' 1 $Trimolecular_G-quadruplex C . yes native no no . . . 28081 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Trimolecular_G-quadruplex _Entity.Sf_category entity _Entity.Sf_framecode Trimolecular_G-quadruplex _Entity.Entry_ID 28081 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Trimolecular_G-quadruplex _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 ; GTTAGGGTTAGGGTTAGG ; _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 18 _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 . DG . 28081 1 2 . DT . 28081 1 3 . DT . 28081 1 4 . DA . 28081 1 5 . DG . 28081 1 6 . DG . 28081 1 7 . DG . 28081 1 8 . DT . 28081 1 9 . DT . 28081 1 10 . DA . 28081 1 11 . DG . 28081 1 12 . DG . 28081 1 13 . DG . 28081 1 14 . DT . 28081 1 15 . DT . 28081 1 16 . DA . 28081 1 17 . DG . 28081 1 18 . DG . 28081 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 28081 1 . DT 2 2 28081 1 . DT 3 3 28081 1 . DA 4 4 28081 1 . DG 5 5 28081 1 . DG 6 6 28081 1 . DG 7 7 28081 1 . DT 8 8 28081 1 . DT 9 9 28081 1 . DA 10 10 28081 1 . DG 11 11 28081 1 . DG 12 12 28081 1 . DG 13 13 28081 1 . DT 14 14 28081 1 . DT 15 15 28081 1 . DA 16 16 28081 1 . DG 17 17 28081 1 . DG 18 18 28081 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 28081 _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 $Trimolecular_G-quadruplex . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 28081 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 28081 _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 $Trimolecular_G-quadruplex . 'chemical synthesis' . . . . . . . . . . . . . . . . 28081 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_H2O _Sample.Sf_category sample _Sample.Sf_framecode sample_H2O _Sample.Entry_ID 28081 _Sample.ID 1 _Sample.Name . _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 'Trimolecular G-quadruplex' 'natural abundance' . . 1 $Trimolecular_G-quadruplex . . 8 . . mM . . . . 28081 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 28081 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 28081 1 4 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 28081 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 28081 1 stop_ save_ save_sample_D2O _Sample.Sf_category sample _Sample.Sf_framecode sample_D2O _Sample.Entry_ID 28081 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Trimolecular G-quadruplex' 'natural abundance' . . 1 $Trimolecular_G-quadruplex . . 8 . . mM . . . . 28081 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 28081 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 28081 2 4 D2O '[U-99% 2H]' . . . . . . 100 . . % . . . . 28081 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 28081 _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' 0.1 . M 28081 1 pH 6.8 . pH 28081 1 pressure 1 . atm 28081 1 temperature 288 . K 28081 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28081 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 28081 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 28081 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 28081 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 28081 _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 spectrometer_1 Bruker Avance . 600 . . . 28081 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 28081 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' yes . . . . . . . . . . . . 1 $sample_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28081 1 2 '2D 1H-1H NOESY' yes . . . . . . . . . . . . 2 $sample_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28081 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28081 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28081 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 28081 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 external indirect 1 . . . . . 28081 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 28081 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 28081 1 2 '2D 1H-1H NOESY' . . . 28081 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DG H1 H 1 11.11 . . . . . . . . 1 DG H1 . 28081 1 2 . 1 . 1 1 1 DG H1' H 1 6.18 . . . . . . . . 1 DG H1' . 28081 1 3 . 1 . 1 1 1 DG H2' H 1 2.29 . . . . . . . . 1 DG H2' . 28081 1 4 . 1 . 1 1 1 DG H2'' H 1 2.70 . . . . . . . . 1 DG H2'' . 28081 1 5 . 1 . 1 1 1 DG H3' H 1 4.96 . . . . . . . . 1 DG H3' . 28081 1 6 . 1 . 1 1 1 DG H4' H 1 4.41 . . . . . . . . 1 DG H4' . 28081 1 7 . 1 . 1 1 1 DG H5' H 1 3.94 . . . . . . . . 1 DG H5' . 28081 1 8 . 1 . 1 1 1 DG H5'' H 1 4.03 . . . . . . . . 1 DG H5'' . 28081 1 9 . 1 . 1 1 1 DG H8 H 1 8.05 . . . . . . . . 1 DG H8 . 28081 1 10 . 1 . 1 1 1 DG H21 H 1 6.30 . . . . . . . . 1 DG H21 . 28081 1 11 . 1 . 1 1 1 DG H22 H 1 9.89 . . . . . . . . 1 DG H22 . 28081 1 12 . 1 . 1 2 2 DT H1' H 1 6.48 . . . . . . . . 2 DT H1' . 28081 1 13 . 1 . 1 2 2 DT H2' H 1 2.47 . . . . . . . . 2 DT H2' . 28081 1 14 . 1 . 1 2 2 DT H2'' H 1 2.61 . . . . . . . . 2 DT H2'' . 28081 1 15 . 1 . 1 2 2 DT H4' H 1 4.42 . . . . . . . . 2 DT H4' . 28081 1 16 . 1 . 1 2 2 DT H6 H 1 7.88 . . . . . . . . 2 DT H6 . 28081 1 17 . 1 . 1 2 2 DT H71 H 1 2.03 . . . . . . . . 2 DT H71 . 28081 1 18 . 1 . 1 2 2 DT H72 H 1 2.03 . . . . . . . . 2 DT H72 . 28081 1 19 . 1 . 1 2 2 DT H73 H 1 2.03 . . . . . . . . 2 DT H73 . 28081 1 20 . 1 . 1 3 3 DT H1' H 1 5.69 . . . . . . . . 3 DT H1' . 28081 1 21 . 1 . 1 3 3 DT H2' H 1 1.99 . . . . . . . . 3 DT H2' . 28081 1 22 . 1 . 1 3 3 DT H2'' H 1 2.20 . . . . . . . . 3 DT H2'' . 28081 1 23 . 1 . 1 3 3 DT H3 H 1 14.24 . . . . . . . . 3 DT H3 . 28081 1 24 . 1 . 1 3 3 DT H3' H 1 4.66 . . . . . . . . 3 DT H3' . 28081 1 25 . 1 . 1 3 3 DT H4' H 1 4.03 . . . . . . . . 3 DT H4' . 28081 1 26 . 1 . 1 3 3 DT H5' H 1 2.83 . . . . . . . . 3 DT H5' . 28081 1 27 . 1 . 1 3 3 DT H5'' H 1 3.55 . . . . . . . . 3 DT H5'' . 28081 1 28 . 1 . 1 3 3 DT H6 H 1 7.07 . . . . . . . . 3 DT H6 . 28081 1 29 . 1 . 1 3 3 DT H71 H 1 1.65 . . . . . . . . 3 DT H71 . 28081 1 30 . 1 . 1 3 3 DT H72 H 1 1.65 . . . . . . . . 3 DT H72 . 28081 1 31 . 1 . 1 3 3 DT H73 H 1 1.65 . . . . . . . . 3 DT H73 . 28081 1 32 . 1 . 1 4 4 DA H1' H 1 6.17 . . . . . . . . 4 DA H1' . 28081 1 33 . 1 . 1 4 4 DA H2 H 1 7.77 . . . . . . . . 4 DA H2 . 28081 1 34 . 1 . 1 4 4 DA H2' H 1 2.04 . . . . . . . . 4 DA H2' . 28081 1 35 . 1 . 1 4 4 DA H2'' H 1 2.54 . . . . . . . . 4 DA H2'' . 28081 1 36 . 1 . 1 4 4 DA H3' H 1 4.72 . . . . . . . . 4 DA H3' . 28081 1 37 . 1 . 1 4 4 DA H4' H 1 3.97 . . . . . . . . 4 DA H4' . 28081 1 38 . 1 . 1 4 4 DA H5' H 1 3.55 . . . . . . . . 4 DA H5' . 28081 1 39 . 1 . 1 4 4 DA H8 H 1 7.93 . . . . . . . . 4 DA H8 . 28081 1 40 . 1 . 1 5 5 DG H1 H 1 11.84 . . . . . . . . 5 DG H1 . 28081 1 41 . 1 . 1 5 5 DG H1' H 1 6.07 . . . . . . . . 5 DG H1' . 28081 1 42 . 1 . 1 5 5 DG H2' H 1 2.41 . . . . . . . . 5 DG H2' . 28081 1 43 . 1 . 1 5 5 DG H2'' H 1 2.61 . . . . . . . . 5 DG H2'' . 28081 1 44 . 1 . 1 5 5 DG H4' H 1 4.19 . . . . . . . . 5 DG H4' . 28081 1 45 . 1 . 1 5 5 DG H8 H 1 7.70 . . . . . . . . 5 DG H8 . 28081 1 46 . 1 . 1 5 5 DG H21 H 1 7.16 . . . . . . . . 5 DG H21 . 28081 1 47 . 1 . 1 5 5 DG H22 H 1 9.74 . . . . . . . . 5 DG H22 . 28081 1 48 . 1 . 1 6 6 DG H1 H 1 11.68 . . . . . . . . 6 DG H1 . 28081 1 49 . 1 . 1 6 6 DG H1' H 1 6.36 . . . . . . . . 6 DG H1' . 28081 1 50 . 1 . 1 6 6 DG H2' H 1 2.58 . . . . . . . . 6 DG H2' . 28081 1 51 . 1 . 1 6 6 DG H2'' H 1 2.94 . . . . . . . . 6 DG H2'' . 28081 1 52 . 1 . 1 6 6 DG H4' H 1 4.37 . . . . . . . . 6 DG H4' . 28081 1 53 . 1 . 1 6 6 DG H8 H 1 8.29 . . . . . . . . 6 DG H8 . 28081 1 54 . 1 . 1 6 6 DG H21 H 1 6.89 . . . . . . . . 6 DG H21 . 28081 1 55 . 1 . 1 6 6 DG H22 H 1 9.89 . . . . . . . . 6 DG H22 . 28081 1 56 . 1 . 1 7 7 DG H1 H 1 11.40 . . . . . . . . 7 DG H1 . 28081 1 57 . 1 . 1 7 7 DG H1' H 1 6.04 . . . . . . . . 7 DG H1' . 28081 1 58 . 1 . 1 7 7 DG H2' H 1 2.35 . . . . . . . . 7 DG H2' . 28081 1 59 . 1 . 1 7 7 DG H2'' H 1 2.63 . . . . . . . . 7 DG H2'' . 28081 1 60 . 1 . 1 7 7 DG H3' H 1 4.80 . . . . . . . . 7 DG H3' . 28081 1 61 . 1 . 1 7 7 DG H4' H 1 4.29 . . . . . . . . 7 DG H4' . 28081 1 62 . 1 . 1 7 7 DG H5' H 1 3.92 . . . . . . . . 7 DG H5' . 28081 1 63 . 1 . 1 7 7 DG H5'' H 1 4.06 . . . . . . . . 7 DG H5'' . 28081 1 64 . 1 . 1 7 7 DG H8 H 1 7.97 . . . . . . . . 7 DG H8 . 28081 1 65 . 1 . 1 7 7 DG H21 H 1 6.08 . . . . . . . . 7 DG H21 . 28081 1 66 . 1 . 1 7 7 DG H22 H 1 9.83 . . . . . . . . 7 DG H22 . 28081 1 67 . 1 . 1 8 8 DT H1' H 1 6.08 . . . . . . . . 8 DT H1' . 28081 1 68 . 1 . 1 8 8 DT H2' H 1 2.24 . . . . . . . . 8 DT H2' . 28081 1 69 . 1 . 1 8 8 DT H2'' H 1 2.46 . . . . . . . . 8 DT H2'' . 28081 1 70 . 1 . 1 8 8 DT H3' H 1 4.70 . . . . . . . . 8 DT H3' . 28081 1 71 . 1 . 1 8 8 DT H4' H 1 4.23 . . . . . . . . 8 DT H4' . 28081 1 72 . 1 . 1 8 8 DT H6 H 1 7.62 . . . . . . . . 8 DT H6 . 28081 1 73 . 1 . 1 8 8 DT H71 H 1 1.92 . . . . . . . . 8 DT H71 . 28081 1 74 . 1 . 1 8 8 DT H72 H 1 1.92 . . . . . . . . 8 DT H72 . 28081 1 75 . 1 . 1 8 8 DT H73 H 1 1.92 . . . . . . . . 8 DT H73 . 28081 1 76 . 1 . 1 9 9 DT H1' H 1 6.03 . . . . . . . . 9 DT H1' . 28081 1 77 . 1 . 1 9 9 DT H2' H 1 1.82 . . . . . . . . 9 DT H2' . 28081 1 78 . 1 . 1 9 9 DT H2'' H 1 2.19 . . . . . . . . 9 DT H2'' . 28081 1 79 . 1 . 1 9 9 DT H3' H 1 4.56 . . . . . . . . 9 DT H3' . 28081 1 80 . 1 . 1 9 9 DT H4' H 1 3.93 . . . . . . . . 9 DT H4' . 28081 1 81 . 1 . 1 9 9 DT H6 H 1 7.32 . . . . . . . . 9 DT H6 . 28081 1 82 . 1 . 1 9 9 DT H71 H 1 1.81 . . . . . . . . 9 DT H71 . 28081 1 83 . 1 . 1 9 9 DT H72 H 1 1.81 . . . . . . . . 9 DT H72 . 28081 1 84 . 1 . 1 9 9 DT H73 H 1 1.81 . . . . . . . . 9 DT H73 . 28081 1 85 . 1 . 1 10 10 DA H1' H 1 5.92 . . . . . . . . 10 DA H1' . 28081 1 86 . 1 . 1 10 10 DA H2 H 1 7.55 . . . . . . . . 10 DA H2 . 28081 1 87 . 1 . 1 10 10 DA H2' H 1 1.97 . . . . . . . . 10 DA H2' . 28081 1 88 . 1 . 1 10 10 DA H2'' H 1 1.98 . . . . . . . . 10 DA H2'' . 28081 1 89 . 1 . 1 10 10 DA H3' H 1 4.70 . . . . . . . . 10 DA H3' . 28081 1 90 . 1 . 1 10 10 DA H4' H 1 3.99 . . . . . . . . 10 DA H4' . 28081 1 91 . 1 . 1 10 10 DA H5' H 1 2.92 . . . . . . . . 10 DA H5' . 28081 1 92 . 1 . 1 10 10 DA H5'' H 1 3.53 . . . . . . . . 10 DA H5'' . 28081 1 93 . 1 . 1 10 10 DA H8 H 1 7.87 . . . . . . . . 10 DA H8 . 28081 1 94 . 1 . 1 11 11 DG H1 H 1 10.96 . . . . . . . . 11 DG H1 . 28081 1 95 . 1 . 1 11 11 DG H1' H 1 5.87 . . . . . . . . 11 DG H1' . 28081 1 96 . 1 . 1 11 11 DG H2' H 1 2.37 . . . . . . . . 11 DG H2' . 28081 1 97 . 1 . 1 11 11 DG H2'' H 1 2.97 . . . . . . . . 11 DG H2'' . 28081 1 98 . 1 . 1 11 11 DG H3' H 1 4.55 . . . . . . . . 11 DG H3' . 28081 1 99 . 1 . 1 11 11 DG H4' H 1 4.07 . . . . . . . . 11 DG H4' . 28081 1 100 . 1 . 1 11 11 DG H5' H 1 4.38 . . . . . . . . 11 DG H5' . 28081 1 101 . 1 . 1 11 11 DG H8 H 1 7.41 . . . . . . . . 11 DG H8 . 28081 1 102 . 1 . 1 11 11 DG H21 H 1 7.00 . . . . . . . . 11 DG H21 . 28081 1 103 . 1 . 1 11 11 DG H22 H 1 9.41 . . . . . . . . 11 DG H22 . 28081 1 104 . 1 . 1 12 12 DG H1 H 1 11.50 . . . . . . . . 12 DG H1 . 28081 1 105 . 1 . 1 12 12 DG H1' H 1 6.09 . . . . . . . . 12 DG H1' . 28081 1 106 . 1 . 1 12 12 DG H2' H 1 2.56 . . . . . . . . 12 DG H2' . 28081 1 107 . 1 . 1 12 12 DG H2'' H 1 2.69 . . . . . . . . 12 DG H2'' . 28081 1 108 . 1 . 1 12 12 DG H3' H 1 4.79 . . . . . . . . 12 DG H3' . 28081 1 109 . 1 . 1 12 12 DG H4' H 1 4.28 . . . . . . . . 12 DG H4' . 28081 1 110 . 1 . 1 12 12 DG H8 H 1 7.55 . . . . . . . . 12 DG H8 . 28081 1 111 . 1 . 1 12 12 DG H21 H 1 6.66 . . . . . . . . 12 DG H21 . 28081 1 112 . 1 . 1 12 12 DG H22 H 1 10.00 . . . . . . . . 12 DG H22 . 28081 1 113 . 1 . 1 13 13 DG H1' H 1 5.91 . . . . . . . . 13 DG H1' . 28081 1 114 . 1 . 1 13 13 DG H2' H 1 2.49 . . . . . . . . 13 DG H2' . 28081 1 115 . 1 . 1 13 13 DG H2'' H 1 2.53 . . . . . . . . 13 DG H2'' . 28081 1 116 . 1 . 1 13 13 DG H3' H 1 4.72 . . . . . . . . 13 DG H3' . 28081 1 117 . 1 . 1 13 13 DG H4' H 1 4.11 . . . . . . . . 13 DG H4' . 28081 1 118 . 1 . 1 13 13 DG H8 H 1 7.73 . . . . . . . . 13 DG H8 . 28081 1 119 . 1 . 1 14 14 DT H1' H 1 5.96 . . . . . . . . 14 DT H1' . 28081 1 120 . 1 . 1 14 14 DT H2' H 1 2.20 . . . . . . . . 14 DT H2' . 28081 1 121 . 1 . 1 14 14 DT H2'' H 1 2.36 . . . . . . . . 14 DT H2'' . 28081 1 122 . 1 . 1 14 14 DT H3' H 1 4.76 . . . . . . . . 14 DT H3' . 28081 1 123 . 1 . 1 14 14 DT H4' H 1 3.99 . . . . . . . . 14 DT H4' . 28081 1 124 . 1 . 1 14 14 DT H5' H 1 3.98 . . . . . . . . 14 DT H5' . 28081 1 125 . 1 . 1 14 14 DT H5'' H 1 4.12 . . . . . . . . 14 DT H5'' . 28081 1 126 . 1 . 1 14 14 DT H6 H 1 7.43 . . . . . . . . 14 DT H6 . 28081 1 127 . 1 . 1 14 14 DT H71 H 1 1.55 . . . . . . . . 14 DT H71 . 28081 1 128 . 1 . 1 14 14 DT H72 H 1 1.55 . . . . . . . . 14 DT H72 . 28081 1 129 . 1 . 1 14 14 DT H73 H 1 1.55 . . . . . . . . 14 DT H73 . 28081 1 130 . 1 . 1 15 15 DT H1' H 1 5.91 . . . . . . . . 15 DT H1' . 28081 1 131 . 1 . 1 15 15 DT H2' H 1 1.76 . . . . . . . . 15 DT H2' . 28081 1 132 . 1 . 1 15 15 DT H2'' H 1 2.26 . . . . . . . . 15 DT H2'' . 28081 1 133 . 1 . 1 15 15 DT H3' H 1 4.74 . . . . . . . . 15 DT H3' . 28081 1 134 . 1 . 1 15 15 DT H4' H 1 3.99 . . . . . . . . 15 DT H4' . 28081 1 135 . 1 . 1 15 15 DT H6 H 1 7.35 . . . . . . . . 15 DT H6 . 28081 1 136 . 1 . 1 15 15 DT H71 H 1 1.75 . . . . . . . . 15 DT H71 . 28081 1 137 . 1 . 1 15 15 DT H72 H 1 1.75 . . . . . . . . 15 DT H72 . 28081 1 138 . 1 . 1 15 15 DT H73 H 1 1.75 . . . . . . . . 15 DT H73 . 28081 1 139 . 1 . 1 16 16 DA H1' H 1 6.61 . . . . . . . . 16 DA H1' . 28081 1 140 . 1 . 1 16 16 DA H2 H 1 8.52 . . . . . . . . 16 DA H2 . 28081 1 141 . 1 . 1 16 16 DA H2' H 1 2.94 . . . . . . . . 16 DA H2' . 28081 1 142 . 1 . 1 16 16 DA H2'' H 1 3.05 . . . . . . . . 16 DA H2'' . 28081 1 143 . 1 . 1 16 16 DA H3' H 1 5.22 . . . . . . . . 16 DA H3' . 28081 1 144 . 1 . 1 16 16 DA H4' H 1 4.69 . . . . . . . . 16 DA H4' . 28081 1 145 . 1 . 1 16 16 DA H5' H 1 4.08 . . . . . . . . 16 DA H5' . 28081 1 146 . 1 . 1 16 16 DA H5'' H 1 4.20 . . . . . . . . 16 DA H5'' . 28081 1 147 . 1 . 1 16 16 DA H8 H 1 8.54 . . . . . . . . 16 DA H8 . 28081 1 148 . 1 . 1 17 17 DG H1 H 1 11.27 . . . . . . . . 17 DG H1 . 28081 1 149 . 1 . 1 17 17 DG H1' H 1 6.04 . . . . . . . . 17 DG H1' . 28081 1 150 . 1 . 1 17 17 DG H2' H 1 3.02 . . . . . . . . 17 DG H2' . 28081 1 151 . 1 . 1 17 17 DG H2'' H 1 3.64 . . . . . . . . 17 DG H2'' . 28081 1 152 . 1 . 1 17 17 DG H3' H 1 5.11 . . . . . . . . 17 DG H3' . 28081 1 153 . 1 . 1 17 17 DG H4' H 1 4.73 . . . . . . . . 17 DG H4' . 28081 1 154 . 1 . 1 17 17 DG H8 H 1 7.23 . . . . . . . . 17 DG H8 . 28081 1 155 . 1 . 1 17 17 DG H21 H 1 7.17 . . . . . . . . 17 DG H21 . 28081 1 156 . 1 . 1 17 17 DG H22 H 1 9.03 . . . . . . . . 17 DG H22 . 28081 1 157 . 1 . 1 18 18 DG H1 H 1 10.97 . . . . . . . . 18 DG H1 . 28081 1 158 . 1 . 1 18 18 DG H1' H 1 6.22 . . . . . . . . 18 DG H1' . 28081 1 159 . 1 . 1 18 18 DG H2' H 1 2.46 . . . . . . . . 18 DG H2' . 28081 1 160 . 1 . 1 18 18 DG H2'' H 1 3.57 . . . . . . . . 18 DG H2'' . 28081 1 161 . 1 . 1 18 18 DG H3' H 1 4.80 . . . . . . . . 18 DG H3' . 28081 1 162 . 1 . 1 18 18 DG H4' H 1 4.29 . . . . . . . . 18 DG H4' . 28081 1 163 . 1 . 1 18 18 DG H5' H 1 4.36 . . . . . . . . 18 DG H5' . 28081 1 164 . 1 . 1 18 18 DG H5'' H 1 4.52 . . . . . . . . 18 DG H5'' . 28081 1 165 . 1 . 1 18 18 DG H8 H 1 7.84 . . . . . . . . 18 DG H8 . 28081 1 166 . 1 . 1 18 18 DG H21 H 1 6.64 . . . . . . . . 18 DG H21 . 28081 1 167 . 1 . 1 18 18 DG H22 H 1 9.77 . . . . . . . . 18 DG H22 . 28081 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 28081 _Assigned_chem_shift_list.ID 2 _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 $chemical_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 3 '2D 1H-15N HSQC' . . . 28081 2 4 '2D 1H-13C HSQC' . . . 28081 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DG C8 C 13 138.14 . . . . . . . . 1 DG C8 . 28081 2 2 . 1 . 1 1 1 DG N1 N 15 144.56 . . . . . . . . 1 DG N1 . 28081 2 3 . 1 . 1 2 2 DT C6 C 13 140.09 . . . . . . . . 2 DT C6 . 28081 2 4 . 1 . 1 2 2 DT C7 C 13 14.51 . . . . . . . . 2 DT C7 . 28081 2 5 . 1 . 1 3 3 DT C6 C 13 138.21 . . . . . . . . 3 DT C6 . 28081 2 6 . 1 . 1 3 3 DT C7 C 13 14.86 . . . . . . . . 3 DT C7 . 28081 2 7 . 1 . 1 3 3 DT N3 N 15 160.84 . . . . . . . . 3 DT N3 . 28081 2 8 . 1 . 1 4 4 DA C2 C 13 154.63 . . . . . . . . 4 DA C2 . 28081 2 9 . 1 . 1 4 4 DA C8 C 13 141.03 . . . . . . . . 4 DA C8 . 28081 2 10 . 1 . 1 5 5 DG C8 C 13 141.73 . . . . . . . . 5 DG C8 . 28081 2 11 . 1 . 1 5 5 DG N1 N 15 145.05 . . . . . . . . 5 DG N1 . 28081 2 12 . 1 . 1 6 6 DG C8 C 13 139.39 . . . . . . . . 6 DG C8 . 28081 2 13 . 1 . 1 6 6 DG N1 N 15 145.13 . . . . . . . . 6 DG N1 . 28081 2 14 . 1 . 1 7 7 DG C8 C 13 138.06 . . . . . . . . 7 DG C8 . 28081 2 15 . 1 . 1 7 7 DG N1 N 15 144.67 . . . . . . . . 7 DG N1 . 28081 2 16 . 1 . 1 8 8 DT C6 C 13 138.99 . . . . . . . . 8 DT C6 . 28081 2 17 . 1 . 1 8 8 DT C7 C 13 14.49 . . . . . . . . 8 DT C7 . 28081 2 18 . 1 . 1 9 9 DT C6 C 13 139.29 . . . . . . . . 9 DT C6 . 28081 2 19 . 1 . 1 9 9 DT C7 C 13 14.70 . . . . . . . . 9 DT C7 . 28081 2 20 . 1 . 1 10 10 DA C2 C 13 153.84 . . . . . . . . 10 DA C2 . 28081 2 21 . 1 . 1 10 10 DA C8 C 13 141.14 . . . . . . . . 10 DA C8 . 28081 2 22 . 1 . 1 11 11 DG C8 C 13 141.53 . . . . . . . . 11 DG C8 . 28081 2 23 . 1 . 1 11 11 DG N1 N 15 144.59 . . . . . . . . 11 DG N1 . 28081 2 24 . 1 . 1 12 12 DG C8 C 13 137.43 . . . . . . . . 12 DG C8 . 28081 2 25 . 1 . 1 12 12 DG N1 N 15 144.58 . . . . . . . . 12 DG N1 . 28081 2 26 . 1 . 1 13 13 DG C8 C 13 140.17 . . . . . . . . 13 DG C8 . 28081 2 27 . 1 . 1 14 14 DT C6 C 13 139.46 . . . . . . . . 14 DT C6 . 28081 2 28 . 1 . 1 14 14 DT C7 C 13 14.06 . . . . . . . . 14 DT C7 . 28081 2 29 . 1 . 1 15 15 DT C6 C 13 139.04 . . . . . . . . 15 DT C6 . 28081 2 30 . 1 . 1 15 15 DT C7 C 13 14.39 . . . . . . . . 15 DT C7 . 28081 2 31 . 1 . 1 16 16 DA C2 C 13 156.54 . . . . . . . . 16 DA C2 . 28081 2 32 . 1 . 1 16 16 DA C8 C 13 141.22 . . . . . . . . 16 DA C8 . 28081 2 33 . 1 . 1 17 17 DG C8 C 13 141.14 . . . . . . . . 17 DG C8 . 28081 2 34 . 1 . 1 17 17 DG N1 N 15 144.54 . . . . . . . . 17 DG N1 . 28081 2 35 . 1 . 1 18 18 DG C8 C 13 138.21 . . . . . . . . 18 DG C8 . 28081 2 36 . 1 . 1 18 18 DG N1 N 15 143.74 . . . . . . . . 18 DG N1 . 28081 2 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 28081 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_H2O _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chemical_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chem_shift_list_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Number Position F1 Position F2 Assign F1 Assign F2 Height Volume Line Width F1 (Hz) Line Width F2 (Hz) 1 11.84196 11.84743 A5GuaH1 A5GuaH1 5.21500E+06 2.91408E+07 19.13469 84.16419 2 11.68016 11.68427 A6GuaH1 A6GuaH1 4.23894E+06 2.73636E+07 23.34503 85.28512 3 11.49389 11.49717 B6GuaH1 B6GuaH1 4.79078E+06 2.89079E+07 21.88266 86.28069 4 11.39547 11.40152 B1GuaH1 B1GuaH1 5.39070E+06 3.06784E+07 20.39376 85.59326 5 11.27160 11.27632 C5GuaH1 C5GuaH1 4.18310E+06 2.88052E+07 26.04145 83.89741 6 11.10419 11.10760 A1GuaH1 A1GuaH1 4.17898E+06 2.60009E+07 22.43674 83.58305 7 8.30748 10.97130 A6GuaH8 C6GuaH1 9.59680E+04 4.05008E+05 12.77820 87.92156 8 10.97140 10.97166 C6GuaH1 C6GuaH1 5.15735E+06 3.95025E+07 30.12924 85.09445 9 10.97093 9.76963 C6GuaH1 C6GuaH2a 1.29944E+05 9.10840E+05 25.29959 601.18431 10 10.95999 10.96000 B5GuaH1 B5GuaH1 6.66894E+06 4.37941E+07 24.51773 86.04873 11 10.95994 9.40985 B5GuaH1 B5GuaH2b 3.97656E+05 2.56248E+06 24.26031 154.48155 12 10.95986 6.99769 B5GuaH1 B5GuaH2a 4.27520E+05 2.75269E+06 24.28935 171.78150 13 8.06736 11.49835 A1GuaH8 B6GuaH1 7.74400E+04 4.62640E+05 20.47511 97.72797 14 11.49656 10.00516 B6GuaH1 B6GuaH2b 1.50880E+05 9.28512E+05 21.71586 537.91930 15 8.06617 10.00243 A1GuaH8 B6GuaH2b 4.00880E+04 3.27512E+05 31.40374 441.82825 16 11.49490 6.66017 B6GuaH1 B6GuaH2a 1.75208E+05 1.08346E+06 21.96560 488.03918 17 11.68252 9.88792 A6GuaH1 A6GuaH2b 1.24752E+05 8.39280E+05 24.23233 639.77543 18 8.01019 11.68358 B1GuaH8 A6GuaH1 9.05040E+04 4.22904E+05 14.46477 90.48449 19 8.01009 9.88593 B1GuaH8 A6GuaH2b 5.29040E+04 2.78824E+05 16.01936 1305.53483 20 11.68260 6.88753 A6GuaH1 A6GuaH2a 7.20800E+04 5.28848E+05 25.78091 777.44923 21 7.89149 10.96006 C6GuaH8 B5GuaH1 2.48352E+05 1.15554E+06 14.36959 89.39845 22 7.89151 9.40982 C6GuaH8 B5GuaH2b 1.77000E+05 9.05016E+05 15.90471 151.14628 23 7.69638 11.10348 A5GuaH8 A1GuaH1 6.33760E+04 3.51000E+05 19.46913 88.17960 24 7.69628 11.68219 A5GuaH8 A6GuaH1 2.93120E+04 1.63072E+05 20.49092 92.07929 25 7.69613 9.88915 A5GuaH8 A6GuaH2b 5.92000E+04 3.44224E+05 21.61429 298.76874 26 11.10705 6.29994 A1GuaH1 A1GuaH2a 2.24888E+05 1.37984E+06 21.44688 245.13201 27 11.10741 9.89063 A1GuaH1 A1GuaH2b 2.32888E+05 1.48800E+06 22.68945 256.03692 28 7.55034 11.27536 B6GuaH8 C5GuaH1 5.17040E+04 3.54616E+05 22.62483 96.03145 29 11.27259 9.03226 C5GuaH1 C5GuaH2b 1.31128E+05 9.42816E+05 27.76786 741.31194 30 11.27521 7.17113 C5GuaH1 C5GuaH2a 1.49176E+05 1.07220E+06 28.77445 469.07669 31 7.55127 9.03328 B6GuaH8 C5GuaH2b 4.36960E+04 3.15048E+05 24.49629 1308.79651 32 11.39509 9.83060 B1GuaH1 B1GuaH2b 4.03408E+05 2.33509E+06 20.43512 185.33213 33 11.39470 6.07868 B1GuaH1 B1GuaH2a 4.01968E+05 2.20106E+06 18.96104 202.07921 34 7.41065 9.82733 B5GuaH8 B1GuaH2b 1.48088E+05 6.74896E+05 13.54303 190.41008 35 7.41048 11.40769 B5GuaH8 B1GuaH1 1.26032E+05 5.19864E+05 12.44004 109.25995 36 11.84186 9.74085 A5GuaH1 A5GuaH2b 5.29360E+05 3.00161E+06 19.09044 136.17396 37 7.22777 11.84819 C5GuaH8 A5GuaH1 1.09800E+05 5.91248E+05 17.65666 85.90626 38 7.22693 9.74251 C5GuaH8 A5GuaH2b 2.03280E+05 1.09758E+06 17.13390 135.41111 39 11.84192 7.16176 A5GuaH1 A5GuaH2a 5.67936E+05 3.20233E+06 18.95276 131.09950 40 7.22690 10.96645 C5GuaH8 C6GuaH1 3.48960E+04 1.52768E+05 13.45666 86.00555 41 8.00940 11.10499 B1GuaH8 A1GuaH1 3.86160E+04 2.23696E+05 19.51505 101.38933 42 10.97128 11.84376 C6GuaH1 A5GuaH1 1.91440E+05 1.33810E+06 25.57739 93.36596 43 11.10446 11.68000 A1GuaH1 A6GuaH1 1.86184E+05 1.12982E+06 21.79249 98.16231 44 11.27404 11.84107 C5GuaH1 A5GuaH1 4.70320E+04 2.96648E+05 22.20927 130.69307 45 11.27358 11.49444 C5GuaH1 B6GuaH1 1.31864E+05 8.73768E+05 29.45884 256.61008 46 11.39788 11.68302 B1GuaH1 A6GuaH1 6.23200E+04 4.76504E+05 26.07369 550.50067 47 10.96013 11.27377 B5GuaH1 C5GuaH1 1.95816E+05 1.31582E+06 26.03902 347.38910 48 8.40942 11.27577 C4AdeH2 C5GuaH1 1.15512E+05 8.09256E+05 28.14769 84.60819 49 8.40922 11.49481 C4AdeH2 B6GuaH1 4.10560E+04 2.80408E+05 25.97485 83.74103 50 11.10574 11.40007 A1GuaH1 B1GuaH1 1.21848E+05 7.13680E+05 20.07703 137.30021 51 6.61164 11.27699 C4AdeH1' C5GuaH1 9.10160E+04 6.17048E+05 26.33157 83.11434 52 11.10448 5.37487 A1GuaH1 A3ThyH1' 3.54240E+05 2.17688E+06 21.79432 93.29556 53 11.10448 3.85293 A1GuaH1 A3ThyH4' 1.16720E+05 5.97952E+05 18.24237 82.14007 54 11.27167 2.78063 C5GuaH1 C4AdeH2'a 8.75200E+04 5.55128E+05 21.57080 112.14067 55 6.61129 9.03465 C4AdeH1' C5GuaH2b 4.79520E+04 3.42248E+05 28.08869 726.88640 56 8.40325 14.24410 C4AdeH2 A3ThyH3 2.51765E+05 1.17972E+06 14.74237 88.94127 57 11.48028 14.24430 B6GuaH1 A3ThyH3 9.75234E+04 4.03829E+05 12.57342 87.83423 58 11.26910 14.24421 C5GuaH1 A3ThyH3 3.24291E+04 1.24192E+05 13.03248 85.87153 ; 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 . . . . ppm . . . . . . 28081 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 28081 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_D2O _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chemical_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chem_shift_list_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Number Position F1 Position F2 Assign F1 Assign F2 Height Volume Line Width F1 (Hz) Line Width F2 (Hz) 1 8.05495 6.18381 A1GuaH8 A1GuaH1' 2.95084E+05 2.33605E+06 6.53224 48.96393 2 7.97206 6.03663 B1GuaH8 B1GuaH1' 2.98619E+05 2.35935E+06 6.62081 50.08814 3 7.40825 5.87161 B5GuaH8 B5GuaH1' 1.80867E+06 1.41556E+07 6.06658 50.43201 4 7.97217 6.18372 B1GuaH8 A1GuaH1' 1.42158E+05 1.13462E+06 6.79185 53.38072 5 8.05501 6.03665 A1GuaH8 B1GuaH1' 1.19678E+05 9.51141E+05 6.59717 45.47953 6 7.49595 6.08797 B6GuaH8 B6GuaH1' 1.99343E+05 1.65385E+06 9.92826 48.17248 7 7.49643 5.87166 B6GuaH8 B5GuaH1' 1.00570E+05 8.33975E+05 9.46985 49.43532 8 7.40859 6.08819 B5GuaH8 B6GuaH1' 8.60574E+04 6.86761E+05 6.12309 205.03353 9 7.17854 6.03587 C5GuaH8 C5GuaH1' 1.68347E+06 1.33314E+07 6.44708 50.60359 10 7.83655 6.22426 C6GuaH8 C6GuaH1' 1.78630E+05 1.45222E+06 7.53664 51.39360 11 7.70224 6.07377 A5GuaH8 A5GuaH1' 9.01274E+05 7.68335E+06 13.14598 51.82613 12 8.29342 6.07478 A6GuaH8 A5GuaH1' 9.98682E+04 8.05256E+05 6.84549 48.86578 13 8.29278 6.35565 A6GuaH8 A6GuaH1' 2.94309E+05 2.39386E+06 7.74413 51.13283 14 7.70019 6.35757 A5GuaH8 A6GuaH1' 2.79330E+04 2.39540E+05 10.83898 63.21173 15 8.05501 2.28706 A1GuaH8 A1GuaH2'a 6.76757E+05 5.35161E+06 6.39854 55.16940 16 8.05507 2.70145 A1GuaH8 A1GuaH2'b 4.25298E+05 3.37573E+06 6.46150 54.47664 17 7.97207 2.62803 B1GuaH8 B1GuaH2'b 4.39462E+05 3.52038E+06 6.99119 59.20668 18 7.97216 2.35400 B1GuaH8 B1GuaH2'a 5.73245E+05 4.55128E+06 6.49839 60.41633 19 7.40837 2.97431 B5GuaH8 B5GuaH2'b 1.85059E+05 1.47311E+06 6.07142 72.76244 20 7.40844 2.36555 B5GuaH8 B5GuaH2'a 2.97662E+05 2.39934E+06 7.85794 54.56906 21 7.49611 2.36701 B6GuaH8 B5GuaH2'a 3.33694E+05 2.78660E+06 9.69892 55.24677 22 7.49657 2.97371 B6GuaH8 B5GuaH2'b 3.57954E+05 3.02421E+06 9.32164 90.71154 23 5.86985 2.98605 B5GuaH1' B5GuaH2'b 2.70004E+05 2.30284E+06 18.86931 58.03823 24 5.87001 2.36732 B5GuaH1' B5GuaH2'a 3.55211E+05 3.00894E+06 18.85283 55.18588 25 7.49617 2.68622 B6GuaH8 B6GuaH2'b 8.39830E+05 7.00552E+06 9.49313 58.17757 26 7.49612 2.56482 B6GuaH8 B6GuaH2'a 6.23290E+05 5.17860E+06 9.33212 131.86883 27 6.03584 2.35421 B1GuaH1' B1GuaH2'a 5.12194E+05 4.43261E+06 17.29018 82.59936 28 6.03580 2.62794 B1GuaH1' B1GuaH2'b 7.80193E+05 6.63949E+06 17.30111 58.82950 29 6.08788 2.68619 B6GuaH1' B6GuaH2'b 5.93433E+05 5.08478E+06 23.76699 209.90936 30 6.08788 2.56315 B6GuaH1' B6GuaH2'a 8.11508E+05 7.14063E+06 21.37726 194.42183 31 7.83632 6.03679 C6GuaH8 C5GuaH1' 2.42176E+05 1.97388E+06 7.50547 53.64794 32 7.17830 6.22488 C5GuaH8 C6GuaH1' 1.70779E+05 1.39165E+06 6.57729 182.79749 33 7.72675 5.91104 C1GuaH8 C1GuaH1' 1.07144E+06 8.60795E+06 7.10223 50.27530 34 7.72714 2.48913 C1GuaH8 C1GuaH2'a 7.39373E+05 5.97470E+06 7.11316 54.31223 35 7.72687 2.53210 C1GuaH8 C1GuaH2'b 6.67867E+05 5.42667E+06 7.18587 57.61305 36 5.91104 2.48878 C1GuaH1' C1GuaH2'a 1.68707E+06 1.46396E+07 17.17771 56.84148 37 5.91104 2.53074 C1GuaH1' C1GuaH2'b 1.23948E+06 1.08129E+07 17.02726 67.93461 38 7.17860 5.11803 C5GuaH8 C5GuaH3' 6.28470E+04 4.82513E+05 5.97300 46.34781 39 6.03591 5.11859 C5GuaH1' C5GuaH3' 7.24932E+04 6.02126E+05 19.46733 39.74437 40 7.83640 5.11908 C6GuaH8 C5GuaH3' 1.68753E+05 1.37435E+06 7.60461 47.05346 41 6.18367 2.28784 A1GuaH1' A1GuaH2'a 5.53606E+05 4.66245E+06 15.76837 65.97919 42 6.18367 2.70266 A1GuaH1' A1GuaH2'b 8.68332E+05 7.28815E+06 23.46808 62.63968 43 7.70223 2.40457 A5GuaH8 A5GuaH2'a 1.64128E+05 1.38499E+06 12.84688 55.18122 44 7.70200 2.61023 A5GuaH8 A5GuaH2'b 1.08063E+05 9.21836E+05 11.12366 58.33554 45 6.07370 2.61074 A5GuaH1' A5GuaH2'b 6.25471E+05 5.44640E+06 26.58854 117.04146 46 6.07408 2.40590 A5GuaH1' A5GuaH2'a 5.47494E+05 4.78430E+06 34.78132 66.35315 47 8.29308 2.58471 A6GuaH8 A6GuaH2'a 1.13358E+06 9.27491E+06 7.95439 56.40985 48 8.29309 2.93542 A6GuaH8 A6GuaH2'b 1.49305E+06 1.22106E+07 7.98063 53.81827 49 6.35545 2.58472 A6GuaH1' A6GuaH2'a 8.30942E+05 7.16342E+06 18.14395 51.95311 50 6.35534 2.93567 A6GuaH1' A6GuaH2'b 4.15012E+05 3.57507E+06 18.47225 53.73767 51 6.35459 4.36466 A6GuaH1' A6GuaH4' 1.38245E+05 1.18182E+06 17.89859 44.14970 52 8.29278 4.36657 A6GuaH8 A6GuaH4' 4.79520E+04 3.73209E+05 5.69495 54.59270 53 6.03607 3.02370 C5GuaH1' C5GuaH2'a 3.26812E+05 2.83249E+06 19.71305 55.25071 54 6.03607 3.63913 C5GuaH1' C5GuaH2'b 2.44268E+05 2.08662E+06 19.23271 54.26387 55 7.83654 3.02625 C6GuaH8 C5GuaH2'a 8.00153E+05 6.51352E+06 7.66389 53.50412 56 7.83649 3.63812 C6GuaH8 C5GuaH2'b 5.72498E+05 4.66934E+06 7.67078 54.07223 57 7.17877 3.63666 C5GuaH8 C5GuaH2'b 1.72819E+05 1.35134E+06 6.10267 51.64506 58 7.17859 3.02556 C5GuaH8 C5GuaH2'a 2.55515E+05 2.02576E+06 6.34911 51.31337 59 7.83660 2.45615 C6GuaH8 C6GuaH2'a 5.97235E+05 4.87042E+06 7.73795 126.40017 60 7.83660 2.56973 C6GuaH8 C6GuaH2'b 7.47382E+05 6.11640E+06 7.74484 117.54795 61 6.22284 2.45712 C6GuaH1' C6GuaH2'a 5.82766E+05 5.05716E+06 20.96694 63.80025 62 6.22261 2.56960 C6GuaH1' C6GuaH2'b 3.88515E+05 3.33050E+06 19.25295 130.13836 63 7.72690 4.71675 C1GuaH8 C1GuaH3' 1.35282E+05 1.06590E+06 6.13285 46.88636 64 5.91103 4.71683 C1GuaH1' C1GuaH3' 3.45404E+05 2.99060E+06 17.18433 52.60719 65 7.17859 2.45600 C5GuaH8 C6GuaH2'a 3.24060E+04 2.27990E+05 3.97621 51.42118 66 7.17859 2.56972 C5GuaH8 C6GuaH2'b 2.13192E+04 1.68693E+05 4.88138 106.29937 67 8.29300 2.40577 A6GuaH8 A5GuaH2'a 4.32188E+05 3.53179E+06 7.52562 55.65405 68 8.29277 2.61020 A6GuaH8 A5GuaH2'b 9.22694E+05 7.61239E+06 7.95296 64.00479 69 7.70221 4.18957 A5GuaH8 A5GuaH4' 5.53830E+04 4.39223E+05 6.69755 40.42191 70 6.07384 4.19224 A5GuaH1' A5GuaH4' 2.67943E+05 2.34470E+06 35.74362 163.11578 71 7.70221 4.37434 A5GuaH8 A6GuaH4' 3.06246E+04 2.59667E+05 9.80172 53.92644 72 8.29309 4.19402 A6GuaH8 A5GuaH4' 7.41732E+04 5.88269E+05 6.07428 39.05358 73 6.22473 4.79822 C6GuaH1' C6GuaH3' 3.85938E+04 3.38983E+05 18.65672 39.71124 74 7.83647 4.79814 C6GuaH8 C6GuaH3' 7.30752E+04 6.00969E+05 8.78210 69.73994 75 6.22423 4.29030 C6GuaH1' C6GuaH4' 3.04339E+05 2.62440E+06 19.61688 56.75587 76 7.49589 4.79337 B6GuaH8 B6GuaH3' 1.12699E+05 9.23344E+05 9.79295 48.62005 77 6.08798 4.79329 B6GuaH1' B6GuaH3' 7.06374E+04 6.15152E+05 18.53404 76.18183 78 8.05506 4.40873 A1GuaH8 A1GuaH4' 1.17768E+05 9.16067E+05 6.08780 46.43037 79 8.05494 3.94485 A1GuaH8 A1GuaH5'a 2.57558E+05 2.01711E+06 5.79184 107.19594 80 8.05494 4.03292 A1GuaH8 A1GuaH5'b 2.50843E+05 1.97240E+06 5.77447 108.07425 81 4.96215 4.03685 A1GuaH3' A1GuaH5'b 8.27604E+04 7.17414E+05 26.20509 100.60146 82 4.96175 3.94335 A1GuaH3' A1GuaH5'a 7.82160E+04 6.80320E+05 24.99276 102.10268 83 4.96156 2.28737 A1GuaH3' A1GuaH2'a 9.31680E+04 8.12684E+05 14.91853 49.04452 84 4.96156 2.70259 A1GuaH3' A1GuaH2'b 1.02425E+05 9.07936E+05 15.91809 58.19799 85 5.11173 3.63733 C5GuaH3' C5GuaH2'b 8.21779E+05 6.88123E+06 8.71431 53.72334 86 5.11174 3.02647 C5GuaH3' C5GuaH2'a 7.09670E+05 5.93441E+06 8.79312 53.78889 87 5.11154 4.51740 C5GuaH3' C6GuaH5'b 6.13245E+05 5.11112E+06 8.81246 47.68300 88 5.11145 4.36132 C5GuaH3' C6GuaH5'a 3.50117E+05 2.92643E+06 8.73545 53.75272 89 5.11168 4.73061 C5GuaH3' C5GuaH4' 1.75187E+05 1.44280E+06 7.88347 45.34896 90 7.97235 4.80224 B1GuaH8 B1GuaH3' 1.13974E+05 8.91017E+05 6.22885 48.38472 91 7.97252 4.29166 B1GuaH8 B1GuaH4' 1.22575E+05 9.37880E+05 5.17735 50.39243 92 7.97208 4.05536 B1GuaH8 B1GuaH5'b 2.37196E+05 1.83794E+06 5.77644 49.54994 93 7.97223 3.92983 B1GuaH8 B1GuaH5'a 2.95092E+05 2.30751E+06 6.04894 51.18943 94 7.40853 4.54654 B5GuaH8 B5GuaH3' 4.08402E+04 3.02791E+05 4.53518 46.17390 95 5.87152 4.54925 B5GuaH1' B5GuaH3' 2.03058E+04 1.87207E+05 20.39579 55.86324 96 5.87165 4.06858 B5GuaH1' B5GuaH4' 2.17267E+05 1.87869E+06 43.97741 85.95463 97 5.87146 4.38338 B5GuaH1' B5GuaH5'a 6.65820E+04 5.57356E+05 18.40311 104.28091 98 6.08796 4.28423 B6GuaH1' B6GuaH4' 2.43545E+05 2.16602E+06 25.10523 121.07982 99 7.87725 2.03091 A2ThyH6 A2ThyH7* 1.61154E+06 1.32987E+07 8.25510 50.98919 100 7.62029 1.91768 B2ThyH6 B2ThyH7* 5.05870E+05 4.37112E+06 20.24480 49.80140 101 7.43390 1.54560 C2ThyH6 C2ThyH7* 1.56036E+06 1.27620E+07 8.03830 49.67101 102 7.61838 6.08111 B2ThyH6 B2ThyH1' 9.45744E+04 8.35521E+05 35.21904 77.83779 103 7.32124 6.08048 B3ThyH6 B2ThyH1' 7.99914E+04 7.11060E+05 10.14246 88.11082 104 7.43339 5.91279 C2ThyH6 C1GuaH1' 2.88447E+05 2.40033E+06 9.63973 75.69306 105 7.43389 5.95348 C2ThyH6 C2ThyH1' 4.16786E+05 3.37702E+06 7.30569 60.80605 106 7.87748 6.47714 A2ThyH6 A2ThyH1' 4.05703E+05 3.27297E+06 7.28679 48.57492 107 7.87746 6.18387 A2ThyH6 A1GuaH1' 1.29946E+05 1.05035E+06 7.95609 135.52033 108 7.97199 1.91945 B1GuaH8 B2ThyH7* 3.75050E+05 2.97623E+06 6.56976 49.55424 109 7.62024 2.62884 B2ThyH6 B1GuaH2'b 7.85094E+04 6.88232E+05 18.27783 53.41672 110 7.62026 2.46438 B2ThyH6 B2ThyH2'b 2.12817E+05 1.84627E+06 19.00426 57.65352 111 7.62026 2.24077 B2ThyH6 B2ThyH2'a 3.53559E+05 3.07943E+06 20.38620 59.79700 112 7.32157 2.24095 B3ThyH6 B2ThyH2'a 3.39409E+05 2.96710E+06 26.97773 83.47265 113 7.32157 2.46387 B3ThyH6 B2ThyH2'b 1.34252E+05 1.13185E+06 19.47449 238.35733 114 7.61925 6.03641 B2ThyH6 B1GuaH1' 6.52350E+04 5.81839E+05 32.13296 92.40887 115 7.43381 2.19578 C2ThyH6 C2ThyH2'a 1.76310E+06 1.42754E+07 7.52607 53.57863 116 7.43367 2.35765 C2ThyH6 C2ThyH2'b 9.69800E+05 7.88252E+06 7.76392 53.70830 117 5.95755 2.19581 C2ThyH1' C2ThyH2'a 3.54254E+05 3.06009E+06 20.34367 54.26638 118 5.95755 2.35718 C2ThyH1' C2ThyH2'b 6.08819E+05 5.22414E+06 19.23163 53.10007 119 7.87722 2.60950 A2ThyH6 A2ThyH2'b 6.54009E+05 5.38548E+06 8.23128 64.01804 120 7.87733 2.46846 A2ThyH6 A2ThyH2'a 1.07953E+06 8.98772E+06 8.80109 55.98144 121 6.47605 2.46701 A2ThyH1' A2ThyH2'a 3.66251E+05 3.04585E+06 15.96717 53.35834 122 6.47633 2.61491 A2ThyH1' A2ThyH2'b 6.40179E+05 5.33595E+06 16.73909 54.73920 123 7.07316 2.60975 A3ThyH6 A2ThyH2'b 8.13624E+04 6.58385E+05 6.18577 168.93189 124 7.07305 2.47327 A3ThyH6 A2ThyH2'a 3.77448E+04 2.80510E+05 4.75942 271.60841 125 7.72614 1.54271 C1GuaH8 C2ThyH7* 6.73950E+04 5.37092E+05 6.29870 40.96172 126 7.43399 1.74839 C2ThyH6 C3ThyH7* 7.95702E+04 6.24057E+05 5.88730 185.30489 127 5.95640 4.76310 C2ThyH1' C2ThyH3' 6.01044E+04 5.36605E+05 17.92330 45.34323 128 7.43397 4.76320 C2ThyH6 C2ThyH3' 2.51820E+05 2.03583E+06 7.50073 64.79677 129 7.34655 5.95342 C3ThyH6 C2ThyH1' 2.94459E+05 2.48913E+06 12.16092 67.62978 130 7.43377 4.71696 C2ThyH6 C1GuaH3' 1.80040E+05 1.45551E+06 6.79077 77.80520 131 7.34602 4.76284 C3ThyH6 C2ThyH3' 2.77526E+05 2.27704E+06 10.18437 55.16546 132 7.34603 4.74485 C3ThyH6 C3ThyH3' 3.13167E+05 2.57349E+06 12.30116 51.12388 133 7.43391 2.48891 C2ThyH6 C1GuaH2'a 6.97510E+05 5.63170E+06 7.09095 56.44746 134 7.43391 2.53231 C2ThyH6 C1GuaH2'b 6.25338E+05 5.08623E+06 7.27309 60.36188 135 7.87747 4.41693 A2ThyH6 A2ThyH4' 1.11297E+05 8.97137E+05 6.81648 46.73090 136 6.47730 4.41723 A2ThyH1' A2ThyH4' 1.66361E+05 1.38984E+06 16.00693 45.36830 137 6.47730 4.04352 A2ThyH1' A3ThyH4' 5.57670E+04 4.66508E+05 11.49270 41.86510 138 7.07298 6.47262 A3ThyH6 A2ThyH1' 1.94106E+04 1.59478E+05 10.57194 35.18770 139 7.07255 6.18196 A3ThyH6 A1GuaH1' 5.79978E+04 4.51895E+05 6.01222 46.32040 140 7.49652 6.65919 B6GuaH8 C4AdeH1' 7.57512E+04 6.10217E+05 8.69990 51.94201 141 7.32083 1.80589 B3ThyH6 B3ThyH7* 1.75118E+06 1.50342E+07 23.81428 58.34915 142 7.07257 5.69141 A3ThyH6 A3ThyH1' 1.67107E+05 1.36278E+06 7.81129 54.61741 143 5.69134 4.02217 A3ThyH1' A3ThyH4' 9.82740E+04 8.25817E+05 16.55999 44.81560 144 7.07230 4.02982 A3ThyH6 A3ThyH4' 3.04117E+05 2.44930E+06 6.59573 70.59640 145 7.87754 4.02928 A2ThyH6 A3ThyH4' 7.97274E+04 7.28529E+05 8.72748 115.01046 146 5.69169 2.82623 A3ThyH1' A3ThyH5'a 5.41596E+04 4.81512E+05 23.12008 52.32564 147 5.69169 3.55096 A3ThyH1' A3ThyH5'b 3.73398E+04 3.25746E+05 17.16087 49.85728 148 7.70279 2.82780 A5GuaH8 A3ThyH5'a 5.51844E+04 4.54619E+05 10.21661 57.78319 149 7.70027 3.54646 A5GuaH8 A3ThyH5'b 4.68624E+04 3.91081E+05 9.71155 48.09278 150 8.54061 2.56487 C4AdeH8 B6GuaH2'a 2.16818E+05 1.77117E+06 7.40536 117.56730 151 8.54061 2.68608 C4AdeH8 B6GuaH2'b 1.66552E+05 1.33543E+06 6.57048 127.31323 152 7.07239 4.65169 A3ThyH6 A3ThyH3' 2.69759E+05 2.16833E+06 7.40849 48.03404 153 5.69141 4.64984 A3ThyH1' A3ThyH3' 5.73228E+04 5.18048E+05 24.89443 44.56128 154 7.92995 2.54180 A4AdeH8 A4AdeH2'b 4.35699E+05 3.63439E+06 9.15902 61.05070 155 6.17073 2.54120 A4AdeH1' A4AdeH2'b 7.07329E+05 6.10989E+06 19.24256 109.92759 156 6.17073 2.04324 A4AdeH1' A4AdeH2'a 3.59676E+05 3.04115E+06 18.25697 61.12772 157 7.93004 2.04357 A4AdeH8 A4AdeH2'a 5.73895E+05 4.77452E+06 8.63049 77.32843 158 7.93012 6.17467 A4AdeH8 A4AdeH1' 4.53795E+05 4.19619E+06 9.81327 48.79414 159 8.54051 6.66272 C4AdeH8 C4AdeH1' 3.20668E+05 2.62068E+06 8.02764 51.08143 160 6.66168 5.22234 C4AdeH1' C4AdeH3' 1.40573E+05 1.22228E+06 21.27696 47.44963 161 8.54051 5.22202 C4AdeH8 C4AdeH3' 3.72342E+05 3.04865E+06 8.01788 48.52388 162 7.34654 5.91681 C3ThyH6 C3ThyH1' 5.15176E+05 4.27874E+06 13.31630 51.23331 163 5.91382 4.74481 C3ThyH1' C3ThyH3' 2.78969E+05 2.40141E+06 17.60343 59.74864 164 8.05494 1.65321 A1GuaH8 A3ThyH7* 8.83127E+05 6.95688E+06 6.44466 48.51438 165 7.07260 1.98986 A3ThyH6 A3ThyH2'a 6.85204E+05 5.54582E+06 7.22438 57.39669 166 7.07272 2.20040 A3ThyH6 A3ThyH2'b 4.39271E+05 3.56670E+06 7.21059 90.14128 167 5.68999 1.99143 A3ThyH1' A3ThyH2'a 1.92523E+05 1.68208E+06 23.50336 52.86724 168 5.68709 2.19726 A3ThyH1' A3ThyH2'b 3.16634E+05 2.75424E+06 23.54670 54.92188 169 7.07262 2.28802 A3ThyH6 A1GuaH2'a 2.44070E+05 2.00614E+06 7.01644 119.33144 170 7.07262 2.70047 A3ThyH6 A1GuaH2'b 2.03811E+05 1.65189E+06 6.95519 68.69113 171 7.93029 2.19603 A4AdeH8 A3ThyH2'b 3.32545E+05 2.70508E+06 7.28787 177.49719 172 7.70195 6.17420 A5GuaH8 A4AdeH1' 2.89512E+04 2.67532E+05 7.43831 154.79781 173 7.34651 2.25503 C3ThyH6 C3ThyH2'b 8.38843E+05 6.91489E+06 10.15177 63.62867 174 5.91380 2.25501 C3ThyH1' C3ThyH2'b 5.86363E+05 5.06035E+06 18.92895 67.47110 175 5.91366 1.75878 C3ThyH1' C3ThyH2'a 4.70195E+05 4.02674E+06 17.69495 62.43407 176 5.91360 3.99486 C3ThyH1' C3ThyH4' 4.88726E+05 4.21662E+06 17.35520 128.33410 177 7.34641 3.99444 C3ThyH6 C3ThyH4' 4.78589E+05 3.94914E+06 12.49495 60.70289 178 8.54034 3.05366 C4AdeH8 C4AdeH2'b 1.24436E+06 1.02150E+07 7.85866 119.18959 179 8.54045 2.93868 C4AdeH8 C4AdeH2'a 9.94221E+05 8.13441E+06 7.69255 127.95298 180 6.66127 3.05411 C4AdeH1' C4AdeH2'b 3.47684E+05 3.03683E+06 20.59100 129.15940 181 6.66039 2.93814 C4AdeH1' C4AdeH2'a 4.86610E+05 4.25995E+06 20.81398 62.84350 182 8.54083 2.25554 C4AdeH8 C3ThyH2'b 3.09051E+05 2.51271E+06 7.45103 55.74825 183 8.54045 1.75886 C4AdeH8 C3ThyH7* 1.92042E+05 1.55881E+06 6.82830 54.60523 184 7.34663 1.75159 C3ThyH6 C3ThyH7* 2.78325E+06 2.32881E+07 13.67755 63.55883 185 7.32143 2.20170 B3ThyH6 B3ThyH2'b 5.11201E+05 4.36382E+06 22.87185 63.83500 186 6.02862 2.20200 B3ThyH1' B3ThyH2'b 5.46623E+05 4.78419E+06 22.33777 59.64512 187 7.87167 2.19606 B4AdeH8 B3ThyH2'b 2.29421E+05 1.78940E+06 5.70480 68.62880 188 7.93091 5.69057 A4AdeH8 A3ThyH1' 1.27846E+05 1.04884E+06 7.77654 58.87141 189 8.54042 5.91515 C4AdeH8 C3ThyH1' 1.21296E+05 9.92436E+05 8.64348 53.48174 190 8.54115 7.34613 C4AdeH8 C3ThyH6 7.95678E+04 6.29544E+05 6.51568 47.18098 191 7.32149 6.02968 B3ThyH6 B3ThyH1' 1.83949E+05 1.56320E+06 10.37601 54.99764 192 7.87104 6.03255 B4AdeH8 B3ThyH1' 2.40568E+05 1.88558E+06 5.89769 132.79711 193 7.87090 5.91741 B4AdeH8 B4AdeH1' 3.18510E+05 2.44570E+06 5.51164 118.63312 194 7.07280 1.65367 A3ThyH6 A3ThyH7* 1.73420E+06 1.41779E+07 7.96120 49.74588 195 8.05424 7.07353 A1GuaH8 A3ThyH6 8.63016E+04 6.90424E+05 7.18721 48.76978 196 7.87096 2.91966 B4AdeH8 B4AdeH5'a 4.88299E+05 3.78740E+06 5.70444 56.08532 197 7.87086 3.53133 B4AdeH8 B4AdeH5'b 3.59237E+05 2.78050E+06 5.70731 51.96314 198 7.40840 3.52563 B5GuaH8 B4AdeH5'b 7.22760E+04 5.62589E+05 5.52283 50.67613 199 7.40833 2.91927 B5GuaH8 B4AdeH5'a 1.23454E+05 9.91742E+05 5.99091 90.17531 200 5.91619 3.53677 B4AdeH1' B4AdeH5'b 5.83740E+04 4.64360E+05 10.67636 44.64760 201 5.91437 2.91707 B4AdeH1' B4AdeH5'a 8.05716E+04 6.58413E+05 11.51831 51.77043 202 8.29257 7.70198 A6GuaH8 A5GuaH8 2.82792E+04 2.53724E+05 9.84032 52.40561 203 7.07192 4.41476 A3ThyH6 A2ThyH4' 4.27524E+04 3.30668E+05 5.77098 48.92524 204 6.18390 1.66071 A1GuaH1' A3ThyH7* 9.95454E+04 8.25360E+05 13.58388 48.15009 205 7.49748 5.22531 B6GuaH8 C4AdeH3' 3.43536E+04 2.76110E+05 9.29791 38.96672 206 8.54051 4.73990 C4AdeH8 C3ThyH3' 1.06394E+05 8.59825E+05 6.95591 71.59506 207 8.54122 6.08689 C4AdeH8 B6GuaH1' 4.93170E+04 4.02802E+05 7.21247 47.18492 208 6.08517 4.69625 B2ThyH1' B2ThyH3' 3.16002E+04 2.79664E+05 35.92559 97.80642 209 2.28335 1.65103 A1GuaH2'a A3ThyH7* 2.52295E+05 2.18633E+06 28.01203 49.07139 210 2.70384 1.65392 A1GuaH2'b A3ThyH7* 1.92090E+05 1.66507E+06 25.18010 49.96187 211 8.54079 7.49593 C4AdeH8 B6GuaH8 1.90927E+05 1.55377E+06 7.80645 51.47653 212 7.83660 7.18122 C6GuaH8 C5GuaH8 1.05324E+05 8.67812E+05 7.90111 48.37236 213 6.66020 4.68970 C4AdeH1' C4AdeH4' 1.05549E+05 8.96512E+05 18.67445 48.61325 214 8.54052 4.68936 C4AdeH8 C4AdeH4' 9.04980E+04 7.37993E+05 6.76337 78.37545 215 5.21675 3.05419 C4AdeH3' C4AdeH2'b 6.73348E+05 5.82092E+06 14.35652 123.32394 216 5.21646 2.93839 C4AdeH3' C4AdeH2'a 6.40675E+05 5.54768E+06 14.29168 125.25393 217 5.21657 4.68951 C4AdeH3' C4AdeH4' 3.47992E+05 2.99401E+06 13.82119 47.54509 218 5.21635 4.19767 C4AdeH3' C4AdeH5'b 4.20802E+05 3.58992E+06 13.78948 55.47101 219 5.21602 4.08315 C4AdeH3' C4AdeH5'a 3.07498E+05 2.64052E+06 13.39475 123.63844 220 8.54051 4.20536 C4AdeH8 C4AdeH5'b 7.08402E+04 5.55707E+05 5.61050 86.24656 221 8.54051 4.07653 C4AdeH8 C4AdeH5'a 7.36116E+04 5.71169E+05 5.11771 104.71612 222 7.32152 1.82480 B3ThyH6 B3ThyH2'a 1.41112E+06 1.22175E+07 22.68218 66.67159 223 7.87044 1.82531 B4AdeH8 B3ThyH2'a 1.11312E+05 8.39126E+05 4.84019 47.91440 224 6.02963 1.82381 B3ThyH1' B3ThyH2'a 2.75983E+05 2.44282E+06 21.16878 56.37081 225 6.03000 3.93242 B3ThyH1' B3ThyH4' 3.26812E+05 2.84638E+06 19.27139 64.59474 226 7.32125 4.55831 B3ThyH6 B3ThyH3' 1.94870E+05 1.64374E+06 10.66902 47.75500 227 7.32152 3.93326 B3ThyH6 B3ThyH4' 3.29503E+05 2.78269E+06 16.70076 54.85991 228 6.02968 4.55497 B3ThyH1' B3ThyH3' 1.35794E+05 1.18186E+06 21.27624 61.17142 229 4.56031 3.93344 B3ThyH3' B3ThyH4' 1.17506E+06 1.01353E+07 15.10713 59.09134 230 4.56021 2.19400 B3ThyH3' B3ThyH2'b 6.03772E+05 5.18007E+06 15.03190 55.39542 231 4.56004 1.82338 B3ThyH3' B3ThyH2'a 6.72893E+05 5.75506E+06 14.44123 55.43626 232 4.65768 4.02178 A3ThyH3' A3ThyH4' 5.72609E+05 5.00531E+06 16.22400 131.31612 233 4.65691 2.19835 A3ThyH3' A3ThyH2'b 4.36104E+05 3.78147E+06 15.29482 57.86379 234 4.65702 1.99039 A3ThyH3' A3ThyH2'a 5.23654E+05 4.57054E+06 15.44348 57.52672 235 7.43358 4.12266 C2ThyH6 C2ThyH5'b 1.29058E+05 1.00176E+06 5.76811 44.75936 236 7.43369 3.98378 C2ThyH6 C2ThyH5'a 3.77284E+05 3.03240E+06 7.04214 51.75968 237 5.95648 3.98412 C2ThyH1' C2ThyH5'a 1.50539E+05 1.29827E+06 18.28759 53.44645 238 5.95673 4.12312 C2ThyH1' C2ThyH5'b 1.71461E+05 1.47721E+06 42.64920 45.61009 239 7.61852 4.69545 B2ThyH6 B2ThyH3' 7.36356E+04 6.42265E+05 20.28421 46.15957 240 7.61839 4.23366 B2ThyH6 B2ThyH4' 4.79232E+04 4.04898E+05 21.66561 80.32800 241 6.17000 4.71592 A4AdeH1' A4AdeH3' 1.23944E+05 1.02758E+06 17.23789 45.79170 242 7.93004 4.71484 A4AdeH8 A4AdeH3' 1.66223E+05 1.35971E+06 15.44231 58.75463 243 6.16983 3.96152 A4AdeH1' A4AdeH4' 3.05605E+05 2.68900E+06 18.01482 90.32289 244 4.72400 3.97276 A4AdeH3' A4AdeH4' 1.41070E+06 1.22656E+07 28.99494 65.59018 245 7.93037 3.55286 A4AdeH8 A4AdeH5'a 9.32700E+04 7.50398E+05 6.98590 60.37406 246 7.87099 4.69960 B4AdeH8 B4AdeH3' 1.45348E+05 1.12486E+06 5.67614 46.59944 247 5.91670 4.70037 B4AdeH1' B4AdeH3' 3.08270E+05 2.63504E+06 17.96432 53.84764 248 7.87072 4.55384 B4AdeH8 B3ThyH3' 7.96956E+04 6.05747E+05 5.31060 50.76711 249 5.91750 3.98922 B4AdeH1' B4AdeH4' 3.66398E+05 3.29247E+06 21.37869 124.78970 250 7.87095 3.98908 B4AdeH8 B4AdeH4' 1.95488E+05 1.50892E+06 5.08592 96.75259 251 7.87107 1.97230 B4AdeH8 B4AdeH2'a 5.67553E+05 4.77323E+06 8.91428 85.79738 252 7.87107 1.98478 B4AdeH8 B4AdeH2'b 6.92740E+05 5.92032E+06 9.83709 78.05773 253 7.49599 3.05288 B6GuaH8 C4AdeH2'b 2.16809E+05 1.83526E+06 8.79849 117.94054 254 7.49584 2.93802 B6GuaH8 C4AdeH2'a 2.68723E+05 2.27911E+06 9.14693 107.68740 255 5.91089 4.11045 C1GuaH1' C1GuaH4' 5.01798E+05 4.36401E+06 17.35412 128.80406 256 5.95648 3.98840 C2ThyH1' C2ThyH4' 1.63238E+05 1.39933E+06 18.41493 50.67720 257 7.43391 3.98852 C2ThyH6 C2ThyH4' 3.74829E+05 3.01389E+06 7.11119 51.99216 ; 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 . . . . ppm . . . . . . 28081 2 stop_ save_