data_30282 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30282 _Entry.Title ; Structure and dynamics of RNA repeat expansions that cause Huntington's Disease and myotonic dystrophy type 1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-04-12 _Entry.Accession_date 2017-04-12 _Entry.Last_release_date 2017-04-27 _Entry.Original_release_date 2017-04-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 . 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 J. Chen J. L. . . 30282 2 D. VanEtten D. M. . . 30282 3 M. Fountain M. A. . . 30282 4 I. Yildirim I. . . . 30282 5 M. Disney M. D. . . 30282 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'AA pair' . 30282 'CAG repeat' . 30282 "Huntington's Disease" . 30282 RNA . 30282 'repeat expansion' . 30282 'triplet repeat' . 30282 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 30282 spectral_peak_list 2 30282 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 108 30282 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 . . 2017-11-20 2017-04-12 update BMRB 'update entry citation' 30282 1 . . 2017-06-23 2017-04-12 original author 'original release' 30282 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5VH7 'BMRB Entry Tracking System' 30282 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30282 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28617590 _Citation.Full_citation . _Citation.Title ; Structure and dynamics of RNA repeat expansions that cause Huntington's Disease and myotonic dystrophy type 1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 56 _Citation.Journal_issue 27 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3463 _Citation.Page_last 3474 _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 J. Chen J. L. . . 30282 1 2 D. VanEtten D. M. . . 30282 1 3 M. Fountain M. A. . . 30282 1 4 I. Yildirim I. . . . 30282 1 5 M. Disney M. D. . . 30282 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30282 _Assembly.ID 1 _Assembly.Name "RNA (5'-R(*GP*AP*CP*CP*AP*GP*CP*AP*G)-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'entity_1, 1' 1 $entity_1 A A yes . . . . . . 30282 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 30282 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30282 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GACCAGCAGCAGGUC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4829.970 _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 . G . 30282 1 2 . A . 30282 1 3 . C . 30282 1 4 . C . 30282 1 5 . A . 30282 1 6 . G . 30282 1 7 . C . 30282 1 8 . A . 30282 1 9 . G . 30282 1 10 . C . 30282 1 11 . A . 30282 1 12 . G . 30282 1 13 . G . 30282 1 14 . U . 30282 1 15 . C . 30282 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 . G 1 1 30282 1 . A 2 2 30282 1 . C 3 3 30282 1 . C 4 4 30282 1 . A 5 5 30282 1 . G 6 6 30282 1 . C 7 7 30282 1 . A 8 8 30282 1 . G 9 9 30282 1 . C 10 10 30282 1 . A 11 11 30282 1 . G 12 12 30282 1 . G 13 13 30282 1 . U 14 14 30282 1 . C 15 15 30282 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 30282 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30282 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 30282 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30282 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30282 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM NA Adenosine, Cytidine,Guanosine, Uridine RNA (5'-R(*GP*AP*CP*CP*AP*GP*CP*AP*G)-3'), 5.0 mM potassium phosphate, 0.25 mM EDTA, 100% D2O. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EDTA 'natural abundance' . . . . . . 0.25 . . mM . . . . 30282 1 2 "RNA (5'-R(*GP*AP*CP*CP*AP*GP*CP*AP*G)-3')" 'NA Adenosine, Cytidine,Guanosine, Uridine' 1 $assembly 1 $entity_1 . . 0.5 . . mM . . . . 30282 1 3 'potassium phosphate' 'natural abundance' . . . . . . 5.0 . . mM . . . . 30282 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30282 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM NA Adenosine, Cytidine,Guanosine, Uridine RNA (5'-R(*GP*AP*CP*CP*AP*GP*CP*AP*G)-3'), 5.0 mM potassium phosphate, 0.25 mM EDTA, 95% H2O/5% D2O. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 EDTA 'natural abundance' . . . . . . 0.25 . . mM . . . . 30282 2 2 "RNA (5'-R(*GP*AP*CP*CP*AP*GP*CP*AP*G)-3')" 'NA Adenosine, Cytidine,Guanosine, Uridine' 1 $assembly 1 $entity_1 . . 0.5 . . mM . . . . 30282 2 3 'potassium phosphate' 'natural abundance' . . . . . . 5.0 . . mM . . . . 30282 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30282 _Sample_condition_list.ID 2 _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' 0.0112 . M 30282 2 pH 6 . pH 30282 2 pressure 1 . atm 30282 2 temperature 278 . K 30282 2 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30282 _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' 0.0112 . M 30282 1 pH 6 . pH 30282 1 pressure 1 . atm 30282 1 temperature 298 . K 30282 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30282 _Software.ID 1 _Software.Type . _Software.Name AMBER _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 30282 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30282 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30282 _Software.ID 2 _Software.Type . _Software.Name AMBER _Software.Version 16 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 30282 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30282 2 refinement 30282 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30282 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version 8.9 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30282 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30282 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30282 _Software.ID 4 _Software.Type . _Software.Name SPARKY _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30282 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30282 4 'peak picking' 30282 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30282 _Software.ID 5 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30282 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30282 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30282 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD UltraShield' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30282 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD Ascend' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 30282 _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 NMR_spectrometer_1 Bruker 'Avance III HD UltraShield' . 700 . . . 30282 1 2 NMR_spectrometer_2 Bruker 'Avance III HD Ascend' . 850 . . . 30282 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 30282 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30282 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30282 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30282 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Spectra taken at 25C were referenced to a water peak of 4.75 ppm.' 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 water protons . . . . ppm 4.75 internal direct 1.0 . . . . . 30282 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 30282 _Chem_shift_reference.ID 2 _Chem_shift_reference.Details 'Spectra taken at 5C were referenced to a water peak of 4.96 ppm.' 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 water protons . . . . ppm 4.96 internal direct 1.0 . . . . . 30282 2 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30282 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 30282 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 G H1' H 1 5.697 0.000 . . . 14 . . A 1 G H1' . 30282 1 2 . 1 1 1 1 G H2' H 1 4.809 0.000 . . . 8 . . A 1 G H2' . 30282 1 3 . 1 1 1 1 G H3' H 1 4.658 0.000 . . . 6 . . A 1 G H3' . 30282 1 4 . 1 1 1 1 G H4' H 1 4.382 0.000 . . . 4 . . A 1 G H4' . 30282 1 5 . 1 1 1 1 G H5' H 1 4.030 0.000 . . . 4 . . A 1 G H5' . 30282 1 6 . 1 1 1 1 G H5'' H 1 3.915 0.000 . . . 4 . . A 1 G H5'' . 30282 1 7 . 1 1 1 1 G H8 H 1 8.042 0.000 . . . 12 . . A 1 G H8 . 30282 1 8 . 1 1 2 2 A H1' H 1 6.080 0.000 . . . 10 . . A 2 A H1' . 30282 1 9 . 1 1 2 2 A H2 H 1 7.906 0.000 . . . 12 . . A 2 A H2 . 30282 1 10 . 1 1 2 2 A H2' H 1 4.579 0.000 . . . 8 . . A 2 A H2' . 30282 1 11 . 1 1 2 2 A H8 H 1 8.184 0.000 . . . 10 . . A 2 A H8 . 30282 1 12 . 1 1 3 3 C H1' H 1 5.409 0.000 . . . 12 . . A 3 C H1' . 30282 1 13 . 1 1 3 3 C H2' H 1 4.174 0.000 . . . 10 . . A 3 C H2' . 30282 1 14 . 1 1 3 3 C H3' H 1 4.358 0.000 . . . 8 . . A 3 C H3' . 30282 1 15 . 1 1 3 3 C H5 H 1 5.227 0.000 . . . 14 . . A 3 C H5 . 30282 1 16 . 1 1 3 3 C H6 H 1 7.563 0.000 . . . 12 . . A 3 C H6 . 30282 1 17 . 1 1 4 4 C H1' H 1 5.407 0.000 . . . 10 . . A 4 C H1' . 30282 1 18 . 1 1 4 4 C H2' H 1 4.331 0.000 . . . 8 . . A 4 C H2' . 30282 1 19 . 1 1 4 4 C H3' H 1 4.549 0.000 . . . 8 . . A 4 C H3' . 30282 1 20 . 1 1 4 4 C H5 H 1 5.407 0.000 . . . 4 . . A 4 C H5 . 30282 1 21 . 1 1 4 4 C H6 H 1 7.644 0.000 . . . 16 . . A 4 C H6 . 30282 1 22 . 1 1 5 5 A H1' H 1 6.010 0.000 . . . 10 . . A 5 A H1' . 30282 1 23 . 1 1 5 5 A H2 H 1 7.753 0.000 . . . 6 . . A 5 A H2 . 30282 1 24 . 1 1 5 5 A H2' H 1 4.631 0.000 . . . 8 . . A 5 A H2' . 30282 1 25 . 1 1 5 5 A H8 H 1 8.140 0.000 . . . 12 . . A 5 A H8 . 30282 1 26 . 1 1 6 6 G H1' H 1 5.491 0.000 . . . 16 . . A 6 G H1' . 30282 1 27 . 1 1 6 6 G H2' H 1 4.485 0.000 . . . 10 . . A 6 G H2' . 30282 1 28 . 1 1 6 6 G H3' H 1 4.227 0.000 . . . 8 . . A 6 G H3' . 30282 1 29 . 1 1 6 6 G H8 H 1 7.053 0.000 . . . 14 . . A 6 G H8 . 30282 1 30 . 1 1 7 7 C H1' H 1 5.333 0.000 . . . 12 . . A 7 C H1' . 30282 1 31 . 1 1 7 7 C H2' H 1 4.340 0.000 . . . 8 . . A 7 C H2' . 30282 1 32 . 1 1 7 7 C H3' H 1 4.511 0.000 . . . 8 . . A 7 C H3' . 30282 1 33 . 1 1 7 7 C H5 H 1 4.977 0.000 . . . 14 . . A 7 C H5 . 30282 1 34 . 1 1 7 7 C H6 H 1 7.508 0.000 . . . 16 . . A 7 C H6 . 30282 1 35 . 1 1 8 8 A H1' H 1 6.002 0.000 . . . 10 . . A 8 A H1' . 30282 1 36 . 1 1 8 8 A H2 H 1 7.769 0.000 . . . 6 . . A 8 A H2 . 30282 1 37 . 1 1 8 8 A H2' H 1 4.592 0.000 . . . 6 . . A 8 A H2' . 30282 1 38 . 1 1 8 8 A H8 H 1 8.107 0.000 . . . 12 . . A 8 A H8 . 30282 1 39 . 1 1 9 9 G H1' H 1 5.537 0.000 . . . 10 . . A 9 G H1' . 30282 1 40 . 1 1 9 9 G H2' H 1 4.486 0.000 . . . 10 . . A 9 G H2' . 30282 1 41 . 1 1 9 9 G H3' H 1 4.232 0.000 . . . 8 . . A 9 G H3' . 30282 1 42 . 1 1 9 9 G H8 H 1 7.057 0.000 . . . 14 . . A 9 G H8 . 30282 1 43 . 1 1 10 10 C H1' H 1 5.336 0.000 . . . 14 . . A 10 C H1' . 30282 1 44 . 1 1 10 10 C H2' H 1 4.335 0.000 . . . 8 . . A 10 C H2' . 30282 1 45 . 1 1 10 10 C H3' H 1 4.511 0.000 . . . 8 . . A 10 C H3' . 30282 1 46 . 1 1 10 10 C H5 H 1 4.983 0.000 . . . 14 . . A 10 C H5 . 30282 1 47 . 1 1 10 10 C H6 H 1 7.514 0.000 . . . 16 . . A 10 C H6 . 30282 1 48 . 1 1 11 11 A H1' H 1 6.003 0.000 . . . 12 . . A 11 A H1' . 30282 1 49 . 1 1 11 11 A H2 H 1 7.796 0.000 . . . 6 . . A 11 A H2 . 30282 1 50 . 1 1 11 11 A H2' H 1 4.335 0.000 . . . 8 . . A 11 A H2' . 30282 1 51 . 1 1 11 11 A H3' H 1 4.567 0.000 . . . 6 . . A 11 A H3' . 30282 1 52 . 1 1 11 11 A H8 H 1 8.124 0.000 . . . 14 . . A 11 A H8 . 30282 1 53 . 1 1 12 12 G H1' H 1 5.614 0.000 . . . 14 . . A 12 G H1' . 30282 1 54 . 1 1 12 12 G H2' H 1 4.607 0.000 . . . 8 . . A 12 G H2' . 30282 1 55 . 1 1 12 12 G H3' H 1 4.468 0.000 . . . 6 . . A 12 G H3' . 30282 1 56 . 1 1 12 12 G H8 H 1 7.135 0.000 . . . 12 . . A 12 G H8 . 30282 1 57 . 1 1 13 13 G H1' H 1 5.696 0.000 . . . 8 . . A 13 G H1' . 30282 1 58 . 1 1 13 13 G H2' H 1 4.399 0.000 . . . 10 . . A 13 G H2' . 30282 1 59 . 1 1 13 13 G H8 H 1 7.263 0.000 . . . 12 . . A 13 G H8 . 30282 1 60 . 1 1 14 14 U H1' H 1 5.531 0.000 . . . 12 . . A 14 U H1' . 30282 1 61 . 1 1 14 14 U H2' H 1 4.271 0.000 . . . 12 . . A 14 U H2' . 30282 1 62 . 1 1 14 14 U H3' H 1 4.448 0.000 . . . 10 . . A 14 U H3' . 30282 1 63 . 1 1 14 14 U H5 H 1 5.044 0.000 . . . 10 . . A 14 U H5 . 30282 1 64 . 1 1 14 14 U H6 H 1 7.703 0.000 . . . 12 . . A 14 U H6 . 30282 1 65 . 1 1 15 15 C H1' H 1 5.852 0.000 . . . 10 . . A 15 C H1' . 30282 1 66 . 1 1 15 15 C H2' H 1 3.974 0.000 . . . 6 . . A 15 C H2' . 30282 1 67 . 1 1 15 15 C H3' H 1 4.169 0.000 . . . 6 . . A 15 C H3' . 30282 1 68 . 1 1 15 15 C H5 H 1 5.646 0.000 . . . 12 . . A 15 C H5 . 30282 1 69 . 1 1 15 15 C H6 H 1 7.728 0.000 . . . 14 . . A 15 C H6 . 30282 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 30282 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-1H NOESY' . . . 30282 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 G H1 H 1 13.384 0.000 . . . 1 . . A 1 G H1 . 30282 2 2 . 1 1 2 2 A H2 H 1 7.915 0.000 . . . 3 . . A 2 A H2 . 30282 2 3 . 1 1 3 3 C H5 H 1 5.243 0.000 . . . 2 . . A 3 C H5 . 30282 2 4 . 1 1 3 3 C H6 H 1 7.591 0.000 . . . 1 . . A 3 C H6 . 30282 2 5 . 1 1 3 3 C H41 H 1 8.348 0.000 . . . 4 . . A 3 C H41 . 30282 2 6 . 1 1 3 3 C H42 H 1 6.987 0.000 . . . 3 . . A 3 C H42 . 30282 2 7 . 1 1 4 4 C H1' H 1 5.415 0.000 . . . 1 . . A 4 C H1' . 30282 2 8 . 1 1 4 4 C H5 H 1 5.427 0.000 . . . 3 . . A 4 C H5 . 30282 2 9 . 1 1 4 4 C H6 H 1 7.666 0.000 . . . 1 . . A 4 C H6 . 30282 2 10 . 1 1 4 4 C H41 H 1 8.348 0.000 . . . 4 . . A 4 C H41 . 30282 2 11 . 1 1 4 4 C H42 H 1 6.926 0.000 . . . 4 . . A 4 C H42 . 30282 2 12 . 1 1 5 5 A H1' H 1 6.018 0.000 . . . 1 . . A 5 A H1' . 30282 2 13 . 1 1 6 6 G H1 H 1 12.429 0.000 . . . 4 . . A 6 G H1 . 30282 2 14 . 1 1 7 7 C H1' H 1 5.341 0.000 . . . 2 . . A 7 C H1' . 30282 2 15 . 1 1 7 7 C H5 H 1 4.993 0.000 . . . 3 . . A 7 C H5 . 30282 2 16 . 1 1 7 7 C H6 H 1 7.526 0.000 . . . 2 . . A 7 C H6 . 30282 2 17 . 1 1 7 7 C H41 H 1 8.236 0.000 . . . 4 . . A 7 C H41 . 30282 2 18 . 1 1 7 7 C H42 H 1 6.760 0.000 . . . 4 . . A 7 C H42 . 30282 2 19 . 1 1 8 8 A H1' H 1 6.018 0.000 . . . 1 . . A 8 A H1' . 30282 2 20 . 1 1 9 9 G H1 H 1 12.429 0.000 . . . 4 . . A 9 G H1 . 30282 2 21 . 1 1 10 10 C H1' H 1 5.341 0.000 . . . 2 . . A 10 C H1' . 30282 2 22 . 1 1 10 10 C H5 H 1 4.993 0.000 . . . 3 . . A 10 C H5 . 30282 2 23 . 1 1 10 10 C H6 H 1 7.526 0.000 . . . 2 . . A 10 C H6 . 30282 2 24 . 1 1 10 10 C H41 H 1 8.236 0.000 . . . 4 . . A 10 C H41 . 30282 2 25 . 1 1 10 10 C H42 H 1 6.760 0.000 . . . 4 . . A 10 C H42 . 30282 2 26 . 1 1 11 11 A H1' H 1 6.018 0.000 . . . 1 . . A 11 A H1' . 30282 2 27 . 1 1 12 12 G H1 H 1 12.072 0.000 . . . 6 . . A 12 G H1 . 30282 2 28 . 1 1 13 13 G H1 H 1 13.384 0.000 . . . 8 . . A 13 G H1 . 30282 2 29 . 1 1 13 13 G H1' H 1 5.714 0.000 . . . 3 . . A 13 G H1' . 30282 2 30 . 1 1 13 13 G H8 H 1 7.270 0.000 . . . 2 . . A 13 G H8 . 30282 2 31 . 1 1 14 14 U H1' H 1 5.540 0.000 . . . 2 . . A 14 U H1' . 30282 2 32 . 1 1 14 14 U H3 H 1 14.586 0.000 . . . 4 . . A 14 U H3 . 30282 2 33 . 1 1 14 14 U H5 H 1 5.048 0.000 . . . 1 . . A 14 U H5 . 30282 2 34 . 1 1 14 14 U H6 H 1 7.721 0.000 . . . 1 . . A 14 U H6 . 30282 2 35 . 1 1 15 15 C H1' H 1 5.852 0.000 . . . 1 . . A 15 C H1' . 30282 2 36 . 1 1 15 15 C H5 H 1 5.654 0.000 . . . 3 . . A 15 C H5 . 30282 2 37 . 1 1 15 15 C H6 H 1 7.743 0.000 . . . 2 . . A 15 C H6 . 30282 2 38 . 1 1 15 15 C H41 H 1 8.470 0.000 . . . 4 . . A 15 C H41 . 30282 2 39 . 1 1 15 15 C H42 H 1 7.104 0.000 . . . 3 . . A 15 C H42 . 30282 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 30282 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Volume ATOM1 ATOM2 NOTE ?-? 6.002 4.476 ?-? 4.476 6.002 G1H1'-H2' 5.697 4.809 1 G H1' 1 G H2' G1H1'-H3' 5.697 4.658 1 G H1' 1 G H3' G1H1'-H4' 5.697 4.382 1 G H1' 1 G H4' G1H1'-H5' 5.697 4.030 1 G H1' 1 G H5' G1H1'-H5'' 5.697 3.915 1 G H1' 1 G H5'' G1H1'-H8 5.697 8.042 1 G H1' 1 G H8 G1H1'-A2H8 5.697 8.184 1 G H1' 2 A H8 G1H2'-H1' 4.809 5.697 1 G H2' 1 G H1' G1H2'-H8 4.809 8.042 1 G H2' 1 G H8 G1H2'-A2H1' 4.809 6.080 1 G H2' 2 A H1' G1H2'-A2H8 4.809 8.184 1 G H2' 2 A H8 G1H3'-H1' 4.658 5.697 1 G H3' 1 G H1' G1H3'-H8 4.658 8.042 1 G H3' 1 G H8 G1H3'-A2H8 4.658 8.184 1 G H3' 2 A H8 G1H4'-H1' 4.382 5.697 1 G H4' 1 G H1' G1H4'-H8 4.382 8.042 1 G H4' 1 G H8 G1H5'-H1' 4.030 5.697 1 G H5' 1 G H1' G1H5'-H8 4.030 8.042 1 G H5' 1 G H8 G1H5''-H1' 3.915 5.697 1 G H5'' 1 G H1' G1H5''-H8 3.915 8.042 1 G H5'' 1 G H8 G1H8-H1' 8.042 5.697 1 G H8 1 G H1' G1H8-H2' 8.042 4.809 1 G H8 1 G H2' G1H8-H3' 8.042 4.658 1 G H8 1 G H3' G1H8-H4' 8.042 4.382 1 G H8 1 G H4' G1H8-H5' 8.042 4.030 1 G H8 1 G H5' G1H8-H5'' 8.042 3.915 1 G H8 1 G H5'' A2H1'-G1H2' 6.080 4.809 2 A H1' 1 G H2' A2H1'-H2 6.080 7.906 2 A H1' 2 A H2 A2H1'-H2' 6.080 4.579 2 A H1' 2 A H2' A2H1'-H8 6.080 8.184 2 A H1' 2 A H8 A2H1'-C3H6 6.080 7.563 2 A H1' 3 C H6 A2H2-H1' 7.906 6.080 2 A H2 2 A H1' A2H2-C3H1' 7.906 5.409 2 A H2 3 C H1' A2H2-C3H5 7.906 5.227 2 A H2 3 C H5 A2H2-U14H1' 7.906 5.531 2 A H2 14 U H1' A2H2-C15H1' 7.906 5.852 2 A H2 15 C H1' A2H2-C15H5 7.906 5.645 2 A H2 15 C H5 A2H2'-H1' 4.579 6.080 2 A H2' 2 A H1' A2H2'-C3H1' 4.579 5.409 2 A H2' 3 C H1' A2H2'-C3H5 4.579 5.227 2 A H2' 3 C H5 A2H2'-C3H6 4.579 7.563 2 A H2' 3 C H6 A2H8-G1H1' 8.184 5.697 2 A H8 1 G H1' A2H8-G1H2' 8.184 4.809 2 A H8 1 G H2' A2H8-G1H3' 8.184 4.658 2 A H8 1 G H3' A2H8-H1' 8.184 6.080 2 A H8 2 A H1' A2H8-C3H5 8.184 5.227 2 A H8 3 C H5 C3H1'-A2H2 5.409 7.906 3 C H1' 2 A H2 C3H1'-A2H2' 5.409 4.579 3 C H1' 2 A H2' C3H1'-H2' 5.409 4.174 3 C H1' 3 C H2' C3H1'-H3' 5.409 4.358 3 C H1' 3 C H3' C3H1'-H6 5.409 7.563 3 C H1' 3 C H6 C3H1'-C4H6 5.409 7.644 3 C H1' 4 C H6 C3H2'-H1' 4.174 5.409 3 C H2' 3 C H1' C3H2'-H5 4.174 5.227 3 C H2' 3 C H5 C3H2'-H6 4.174 7.563 3 C H2' 3 C H6 C3H2'-C4H1' 4.174 5.407 3 C H2' 4 C H1' C3H2'-C4H6 4.174 7.644 3 C H2' 4 C H6 C3H3'-H1' 4.358 5.409 3 C H3' 3 C H1' C3H3'-H5 4.358 5.227 3 C H3' 3 C H5 C3H3'-H6 4.358 7.563 3 C H3' 3 C H6 C3H3'-C4H6 4.358 7.644 3 C H3' 4 C H6 C3H5-A2H2 5.227 7.906 3 C H5 2 A H2 C3H5-A2H2' 5.227 4.579 3 C H5 2 A H2' C3H5-A2H8 5.227 8.184 3 C H5 2 A H8 C3H5-H2' 5.227 4.174 3 C H5 3 C H2' C3H5-H3' 5.227 4.358 3 C H5 3 C H3' C3H5-H6 5.227 7.563 3 C H5 3 C H6 C3H5-C4H6 5.227 7.644 3 C H5 4 C H6 C3H6-A2H1' 7.563 6.080 3 C H6 2 A H1' C3H6-A2H2' 7.563 4.579 3 C H6 2 A H2' C3H6-H1' 7.563 5.409 3 C H6 3 C H1' C3H6-H2' 7.563 4.174 3 C H6 3 C H2' C3H6-H3' 7.563 4.358 3 C H6 3 C H3' C3H6-H5 7.563 5.227 3 C H6 3 C H5 C4H1'-C3H2' 5.407 4.174 4 C H1' 3 C H2' C4H1'-H2' 5.407 4.331 4 C H1' 4 C H2' C4H1'-H3' 5.407 4.549 4 C H1' 4 C H3' C4H1'-H6 5.407 7.644 4 C H1' 4 C H6 C4H1'-A5H8 5.407 8.140 4 C H1' 5 A H8 C4H2'-H1' 4.331 5.407 4 C H2' 4 C H1' C4H2'-H6 4.331 7.644 4 C H2' 4 C H6 C4H2'-A5H1' 4.331 6.010 4 C H2' 5 A H1' C4H2'-A5H8 4.331 8.140 4 C H2' 5 A H8 C4H3'-H1' 4.549 5.407 4 C H3' 4 C H1' C4H3'-H5 4.549 5.407 4 C H3' 4 C H5 C4H3'-H6 4.549 7.644 4 C H3' 4 C H6 C4H3'-A5H8 4.549 8.140 4 C H3' 5 A H8 C4H5-H3' 5.407 4.549 4 C H5 4 C H3' C4H5-H6 5.407 7.644 4 C H5 4 C H6 C4H6-C3H1' 7.644 5.409 4 C H6 3 C H1' C4H6-C3H2' 7.644 4.174 4 C H6 3 C H2' C4H6-C3H3' 7.644 4.358 4 C H6 3 C H3' C4H6-C3H5 7.644 5.227 4 C H6 3 C H5 C4H6-H1' 7.644 5.407 4 C H6 4 C H1' C4H6-H2' 7.644 4.331 4 C H6 4 C H2' C4H6-H3' 7.644 4.549 4 C H6 4 C H3' C4H6-H5 7.644 5.407 4 C H6 4 C H5 A5H1'-C4H2' 6.010 4.331 5 A H1' 4 C H2' A5H1'-H2 6.010 7.753 5 A H1' 5 A H2 A5H1'-H2' 6.010 4.631 5 A H1' 5 A H2' A5H1'-H8 6.010 8.140 5 A H1' 5 A H8 A5H1'-G6H8 6.010 7.053 5 A H1' 6 G H8 A5H2-H1' 7.753 6.010 5 A H2 5 A H1' A5H2-G6H1' 7.753 5.491 5 A H2 6 G H1' A5H2-G12H1' 7.753 5.614 5 A H2 12 G H1' A5H2'-H1' 4.631 6.010 5 A H2' 5 A H1' A5H2'-H8 4.631 8.140 5 A H2' 5 A H8 A5H2'-G6H1' 4.631 5.491 5 A H2' 6 G H1' A5H2'-G6H8 4.631 7.053 5 A H2' 6 G H8 A5H8-C4H1' 8.140 5.407 5 A H8 4 C H1' A5H8-C4H2' 8.140 4.331 5 A H8 4 C H2' A5H8-C4H3' 8.140 4.549 5 A H8 4 C H3' A5H8-H1' 8.140 6.010 5 A H8 5 A H1' A5H8-H2' 8.140 4.631 5 A H8 5 A H2' A5H8-G6H1' 8.140 5.491 5 A H8 6 G H1' G6H1'-A5H2 5.491 7.753 6 G H1' 5 A H2 G6H1'-A5H2' 5.491 4.631 6 G H1' 5 A H2' G6H1'-A5H8 5.491 8.140 6 G H1' 5 A H8 G6H1'-H2' 5.491 4.485 6 G H1' 6 G H2' G6H1'-H3' 5.491 4.227 6 G H1' 6 G H3' G6H1'-H8 5.491 7.053 6 G H1' 6 G H8 G6H1'-C7H6 5.491 7.508 6 G H1' 7 C H6 G6H1'-A11H2 5.491 7.796 6 G H1' 11 A H2 G6H2'-H1' 4.485 5.491 6 G H2' 6 G H1' G6H2'-H8 4.485 7.053 6 G H2' 6 G H8 G6H2'-C7H1' 4.485 5.333 6 G H2' 7 C H1' G6H2'-C7H5 4.485 4.977 6 G H2' 7 C H5 G6H2'-C7H6 4.485 7.508 6 G H2' 7 C H6 G6H3'-H1' 4.227 5.491 6 G H3' 6 G H1' G6H3'-H8 4.227 7.053 6 G H3' 6 G H8 G6H3'-C7H5 4.227 4.977 6 G H3' 7 C H5 G6H3'-C7H6 4.227 7.508 6 G H3' 7 C H6 G6H8-A5H1' 7.053 6.010 6 G H8 5 A H1' G6H8-A5H2' 7.053 4.631 6 G H8 5 A H2' G6H8-H1' 7.053 5.491 6 G H8 6 G H1' G6H8-H2' 7.053 4.485 6 G H8 6 G H2' G6H8-H3' 7.053 4.227 6 G H8 6 G H3' G6H8-C7H1' 7.053 5.333 6 G H8 7 C H1' G6H8-C7H5 7.053 4.977 6 G H8 7 C H5 C7H1'-G6H2' 5.333 4.485 7 C H1' 6 G H2' C7H1'-G6H8 5.333 7.053 7 C H1' 6 G H8 C7H1'-H2' 5.333 4.340 7 C H1' 7 C H2' C7H1'-H3' 5.333 4.511 7 C H1' 7 C H3' C7H1'-H6 5.333 7.508 7 C H1' 7 C H6 C7H1'-A8H8 5.333 8.107 7 C H1' 8 A H8 C7H2'-H1' 4.340 5.333 7 C H2' 7 C H1' C7H2'-H5 4.340 4.977 7 C H2' 7 C H5 C7H2'-H6 4.340 7.508 7 C H2' 7 C H6 C7H2'-A8H8 4.340 8.107 7 C H2' 8 A H8 C7H3'-H1' 4.511 5.333 7 C H3' 7 C H1' C7H3'-H5 4.511 4.977 7 C H3' 7 C H5 C7H3'-H6 4.511 7.508 7 C H3' 7 C H6 C7H3'-A8H8 4.511 8.107 7 C H3' 8 A H8 C7H5-G6H2' 4.977 4.485 7 C H5 6 G H2' C7H5-G6H3' 4.977 4.227 7 C H5 6 G H3' C7H5-G6H8 4.977 7.053 7 C H5 6 G H8 C7H5-H2' 4.977 4.340 7 C H5 7 C H2' C7H5-H3' 4.977 4.511 7 C H5 7 C H3' C7H5-H6 4.977 7.508 7 C H5 7 C H6 C7H5-A8H8 4.977 8.107 7 C H5 8 A H8 C7H6-G6H1' 7.508 5.491 7 C H6 6 G H1' C7H6-G6H2' 7.508 4.485 7 C H6 6 G H2' C7H6-G6H3' 7.508 4.227 7 C H6 6 G H3' C7H6-H1' 7.508 5.333 7 C H6 7 C H1' C7H6-H2' 7.508 4.340 7 C H6 7 C H2' C7H6-H3' 7.508 4.511 7 C H6 7 C H3' C7H6-H5 7.508 4.977 7 C H6 7 C H5 C7H6-A8H1' 7.508 6.002 7 C H6 8 A H1' A8H1'-C7H6 6.002 7.508 8 A H1' 7 C H6 A8H1'-H2 6.002 7.769 8 A H1' 8 A H2 A8H1'-H2' 6.002 4.592 8 A H1' 8 A H2' A8H1'-H8 6.002 8.107 8 A H1' 8 A H8 A8H1'-G9H8 6.002 7.057 8 A H1' 9 G H8 A8H2-H1' 7.769 6.002 8 A H2 8 A H1' A8H2-G9H1' 7.769 5.537 8 A H2 9 G H1' A8H2-C10H1' 7.769 5.336 8 A H2 10 C H1' A8H2'-H1' 4.592 6.002 8 A H2' 8 A H1' A8H2'-H8 4.592 8.107 8 A H2' 8 A H8 A8H2'-G9H8 4.592 7.057 8 A H2' 9 G H8 A8H8-C7H1' 8.107 5.333 8 A H8 7 C H1' A8H8-C7H2' 8.107 4.340 8 A H8 7 C H2' A8H8-C7H3' 8.107 4.511 8 A H8 7 C H3' A8H8-C7H5 8.107 4.977 8 A H8 7 C H5 A8H8-H1' 8.107 6.002 8 A H8 8 A H1' A8H8-H2' 8.107 4.592 8 A H8 8 A H2' G9H1'-A8H2 5.537 7.769 9 G H1' 8 A H2 G9H1'-H2' 5.537 4.486 9 G H1' 9 G H2' G9H1'-H3' 5.537 4.232 9 G H1' 9 G H3' G9H1'-H8 5.537 7.057 9 G H1' 9 G H8 G9H1'-C10H6 5.537 7.514 9 G H1' 10 C H6 G9H2'-H1' 4.486 5.537 9 G H2' 9 G H1' G9H2'-H8 4.486 7.057 9 G H2' 9 G H8 G9H2'-C10H1' 4.486 5.336 9 G H2' 10 C H1' G9H2'-C10H5 4.486 4.983 9 G H2' 10 C H5 G9H2'-C10H6 4.486 7.514 9 G H2' 10 C H6 G9H3'-H1' 4.232 5.537 9 G H3' 9 G H1' G9H3'-H8 4.232 7.057 9 G H3' 9 G H8 G9H3'-C10H5 4.232 4.983 9 G H3' 10 C H5 G9H3'-C10H6 4.232 7.514 9 G H3' 10 C H6 G9H8-A8H1' 7.057 6.002 9 G H8 8 A H1' G9H8-A8H2' 7.057 4.592 9 G H8 8 A H2' G9H8-H1' 7.057 5.537 9 G H8 9 G H1' G9H8-H2' 7.057 4.486 9 G H8 9 G H2' G9H8-H3' 7.057 4.232 9 G H8 9 G H3' G9H8-C10H1' 7.057 5.336 9 G H8 10 C H1' G9H8-C10H5 7.057 4.983 9 G H8 10 C H5 C10H1'-A8H2 5.336 7.769 10 C H1' 8 A H2 C10H1'-G9H2' 5.336 4.486 10 C H1' 9 G H2' C10H1'-G9H8 5.336 7.057 10 C H1' 9 G H8 C10H1'-H2' 5.336 4.335 10 C H1' 10 C H2' C10H1'-H3' 5.336 4.511 10 C H1' 10 C H3' C10H1'-H6 5.336 7.514 10 C H1' 10 C H6 C10H1'-A11H8 5.336 8.124 10 C H1' 11 A H8 C10H2'-H1' 4.335 5.336 10 C H2' 10 C H1' C10H2'-H5 4.335 4.983 10 C H2' 10 C H5 C10H2'-H6 4.335 7.514 10 C H2' 10 C H6 C10H2'-A11H8 4.335 8.124 10 C H2' 11 A H8 C10H3'-H1' 4.511 5.336 10 C H3' 10 C H1' C10H3'-H5 4.511 4.983 10 C H3' 10 C H5 C10H3'-H6 4.511 7.514 10 C H3' 10 C H6 C10H3'-A11H8 4.511 8.124 10 C H3' 11 A H8 C10H5-G9H2' 4.983 4.486 10 C H5 9 G H2' C10H5-G9H3' 4.983 4.232 10 C H5 9 G H3' C10H5-G9H8 4.983 7.057 10 C H5 9 G H8 C10H5-H2' 4.983 4.335 10 C H5 10 C H2' C10H5-H3' 4.983 4.511 10 C H5 10 C H3' C10H5-H6 4.983 7.514 10 C H5 10 C H6 C10H5-A11H8 4.983 8.124 10 C H5 11 A H8 C10H6-G9H1' 7.514 5.537 10 C H6 9 G H1' C10H6-G9H2' 7.514 4.486 10 C H6 9 G H2' C10H6-G9H3' 7.514 4.232 10 C H6 9 G H3' C10H6-H1' 7.514 5.336 10 C H6 10 C H1' C10H6-H2' 7.514 4.335 10 C H6 10 C H2' C10H6-H3' 7.514 4.511 10 C H6 10 C H3' C10H6-H5 7.514 4.983 10 C H6 10 C H5 C10H6-A11H1' 7.514 6.003 10 C H6 11 A H1' A11H1'-C10H6 6.003 7.514 11 A H1' 10 C H6 A11H1'-H2 6.003 7.796 11 A H1' 11 A H2 A11H1'-H2' 6.003 4.335 11 A H1' 11 A H2' A11H1'-H3' 6.003 4.567 11 A H1' 11 A H3' A11H1'-H8 6.003 8.124 11 A H1' 11 A H8 A11H1'-G12H8 6.003 7.135 11 A H1' 12 G H8 A11H2-G6H1' 7.796 5.491 11 A H2 6 G H1' A11H2-H1' 7.796 6.003 11 A H2 11 A H1' A11H2-G12H1' 7.796 5.614 11 A H2 12 G H1' A11H2'-H1' 4.335 6.003 11 A H2' 11 A H1' A11H2'-H8 4.335 8.124 11 A H2' 11 A H8 A11H2'-G12H1' 4.335 5.614 11 A H2' 12 G H1' A11H2'-G12H8 4.335 7.135 11 A H2' 12 G H8 A11H3'-H1' 4.567 6.003 11 A H3' 11 A H1' A11H3'-H8 4.567 8.124 11 A H3' 11 A H8 A11H3'-G12H8 4.567 7.135 11 A H3' 12 G H8 A11H8-C10H1' 8.124 5.336 11 A H8 10 C H1' A11H8-C10H2' 8.124 4.335 11 A H8 10 C H2' A11H8-C10H3' 8.124 4.511 11 A H8 10 C H3' A11H8-C10H5 8.124 4.983 11 A H8 10 C H5 A11H8-H1' 8.124 6.003 11 A H8 11 A H1' A11H8-H2' 8.124 4.335 11 A H8 11 A H2' A11H8-H3' 8.124 4.567 11 A H8 11 A H3' G12H1'-A5H2 5.614 7.753 12 G H1' 5 A H2 G12H1'-A11H2 5.614 7.796 12 G H1' 11 A H2 G12H1'-A11H2' 5.614 4.335 12 G H1' 11 A H2' G12H1'-H2' 5.614 4.607 12 G H1' 12 G H2' G12H1'-H3' 5.614 4.468 12 G H1' 12 G H3' G12H1'-H8 5.614 7.135 12 G H1' 12 G H8 G12H1'-G13H8 5.614 7.263 12 G H1' 13 G H8 G12H2'-H1' 4.607 5.614 12 G H2' 12 G H1' G12H2'-H8 4.607 7.135 12 G H2' 12 G H8 G12H2'-G13H1' 4.607 5.696 12 G H2' 13 G H1' G12H2'-G13H8 4.607 7.263 12 G H2' 13 G H8 G12H3'-H1' 4.468 5.614 12 G H3' 12 G H1' G12H3'-H8 4.468 7.135 12 G H3' 12 G H8 G12H3'-G13H8 4.468 7.263 12 G H3' 13 G H8 G12H8-A11H1' 7.135 6.003 12 G H8 11 A H1' G12H8-A11H2' 7.135 4.335 12 G H8 11 A H2' G12H8-A11H3' 7.135 4.567 12 G H8 11 A H3' G12H8-H1' 7.135 5.614 12 G H8 12 G H1' G12H8-H2' 7.135 4.607 12 G H8 12 G H2' G12H8-H3' 7.135 4.468 12 G H8 12 G H3' G13H1'-G12H2' 5.696 4.607 13 G H1' 12 G H2' G13H1'-H2' 5.696 4.399 13 G H1' 13 G H2' G13H1'-H8 5.696 7.263 13 G H1' 13 G H8 G13H1'-U14H6 5.696 7.703 13 G H1' 14 U H6 G13H2'-H1' 4.399 5.696 13 G H2' 13 G H1' G13H2'-H8 4.399 7.263 13 G H2' 13 G H8 G13H2'-U14H1' 4.399 5.531 13 G H2' 14 U H1' G13H2'-U14H5 4.399 5.044 13 G H2' 14 U H5 G13H2'-U14H6 4.399 7.703 13 G H2' 14 U H6 G13H8-G12H1' 7.263 5.614 13 G H8 12 G H1' G13H8-G12H2' 7.263 4.607 13 G H8 12 G H2' G13H8-G12H3' 7.263 4.468 13 G H8 12 G H3' G13H8-H1' 7.263 5.696 13 G H8 13 G H1' G13H8-H2' 7.263 4.399 13 G H8 13 G H2' G13H8-U14H5 7.263 5.044 13 G H8 14 U H5 U14H1'-A2H2 5.531 7.906 14 U H1' 2 A H2 U14H1'-G13H2' 5.531 4.399 14 U H1' 13 G H2' U14H1'-H2' 5.531 4.271 14 U H1' 14 U H2' U14H1'-H3' 5.531 4.448 14 U H1' 14 U H3' U14H1'-H6 5.531 7.703 14 U H1' 14 U H6 U14H1'-C15H6 5.531 7.728 14 U H1' 15 C H6 U14H2'-H1' 4.271 5.531 14 U H2' 14 U H1' U14H2'-H5 4.271 5.044 14 U H2' 14 U H5 U14H2'-H6 4.271 7.703 14 U H2' 14 U H6 U14H2'-C15H1' 4.271 5.852 14 U H2' 15 C H1' U14H2'-C15H5 4.271 5.646 14 U H2' 15 C H5 U14H2'-C15H6 4.271 7.728 14 U H2' 15 C H6 U14H3'-H1' 4.448 5.531 14 U H3' 14 U H1' U14H3'-H5 4.448 5.044 14 U H3' 14 U H5 U14H3'-H6 4.448 7.703 14 U H3' 14 U H6 U14H3'-C15H5 4.448 5.646 14 U H3' 15 C H5 U14H3'-C15H6 4.448 7.728 14 U H3' 15 C H6 U14H5-G13H2' 5.044 4.399 14 U H5 13 G H2' U14H5-G13H8 5.044 7.263 14 U H5 13 G H8 U14H5-H2' 5.044 4.271 14 U H5 14 U H2' U14H5-H3' 5.044 4.448 14 U H5 14 U H3' U14H5-H6 5.044 7.703 14 U H5 14 U H6 U14H6-G13H1' 7.703 5.696 14 U H6 13 G H1' U14H6-G13H2' 7.703 4.399 14 U H6 13 G H2' U14H6-H1' 7.703 5.531 14 U H6 14 U H1' U14H6-H2' 7.703 4.271 14 U H6 14 U H2' U14H6-H3' 7.703 4.448 14 U H6 14 U H3' U14H6-H5 7.703 5.044 14 U H6 14 U H5 C15H1'-A2H2 5.852 7.906 15 C H1' 2 A H2 C15H1'-U14H2' 5.852 4.271 15 C H1' 14 U H2' C15H1'-H2' 5.852 3.974 15 C H1' 15 C H2' C15H1'-H3' 5.852 4.169 15 C H1' 15 C H3' C15H1'-H6 5.852 7.728 15 C H1' 15 C H6 C15H2'-H1' 3.974 5.852 15 C H2' 15 C H1' C15H2'-H5 3.974 5.646 15 C H2' 15 C H5 C15H2'-H6 3.974 7.728 15 C H2' 15 C H6 C15H3'-H1' 4.169 5.852 15 C H3' 15 C H1' C15H3'-H5 4.169 5.646 15 C H3' 15 C H5 C15H3'-H6 4.169 7.728 15 C H3' 15 C H6 C15H5-A2H2 5.645 7.906 15 C H5 2 A H2 C15H5-U14H2' 5.646 4.271 15 C H5 14 U H2' C15H5-U14H3' 5.646 4.448 15 C H5 14 U H3' C15H5-H2' 5.646 3.974 15 C H5 15 C H2' C15H5-H3' 5.646 4.169 15 C H5 15 C H3' C15H5-H6 5.646 7.728 15 C H5 15 C H6 C15H6-U14H1' 7.728 5.531 15 C H6 14 U H1' C15H6-U14H2' 7.728 4.271 15 C H6 14 U H2' C15H6-U14H3' 7.728 4.448 15 C H6 14 U H3' C15H6-H1' 7.728 5.852 15 C H6 15 C H1' C15H6-H2' 7.728 3.974 15 C H6 15 C H2' C15H6-H3' 7.728 4.169 15 C H6 15 C H3' C15H6-H5 7.728 5.646 15 C H6 15 C H5 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 10.0021 ppm . . . 4.7 . . 30282 1 2 . . H 1 H . . 10.0000 ppm . . . 4.7 . . 30282 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 30282 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Volume ATOM1 ATOM2 NOTE ?-? 6.019 8.131 ?-? 7.528 5.341 A2H2-U14H3 7.915 14.586 2 A H2 14 U H3 C3H41-H42 8.348 6.987 3 C H41 3 C H42 C3H41-G13H1 8.348 13.384 8.82e+008 bx 3 C H41 13 G H1 C3H42-H41 6.987 8.348 3 C H42 3 C H41 C3H42-G13H1 6.987 13.384 3 C H42 13 G H1 C3H5-H41 5.243 8.348 3 C H5 3 C H41 C3H5-H6 5.243 7.591 3 C H5 3 C H6 C4H1'-G13H1 5.415 13.384 2.28e+008 bx 4 C H1' 13 G H1 C4H41-H42 8.348 6.925 4 C H41 4 C H42 C4H41-G12H1 8.348 12.072 6.40e+008 bx 4 C H41 12 G H1 ref 2.70 C4H42-H41 6.925 8.348 4 C H42 4 C H41 C4H42-G12H1 6.926 12.072 4 C H42 12 G H1 C4H5-H41 5.427 8.348 4 C H5 4 C H41 C4H5-H42 5.427 6.926 4 C H5 4 C H42 C4H5-H6 5.427 7.666 4 C H5 4 C H6 A5H1'-G12H1 6.018 12.072 8.99e+008 bx 5 A H1' 12 G H1 C7H41-H42 8.236 6.760 7 C H41 7 C H42 C7H41-G9H1 8.236 12.429 8.63e+008 ma 7 C H41 9 G H1 C7H42-H41 6.760 8.236 7 C H42 7 C H41 C7H42-G9H1 6.760 12.429 7 C H42 9 G H1 C7?H1'-G6H1 5.341 12.429 1.69e+008 ma 7 C H1' 6 G H1 C7?H1'-H6 5.341 7.526 7 C H1' 7 C H6 C7?H5-C7H41 4.993 8.236 7 C H5 7 C H41 C7?H5-C7H42 4.993 6.760 7 C H5 7 C H42 C7?H5-H6 4.992 7.526 7 C H5 7 C H6 A8?H1'-G9H1 6.018 12.429 9.06e+008 ma 8 A H1' 9 G H1 C10H41-G6H1 8.236 12.429 8.63e+008 ma 10 C H41 6 G H1 C10H41-H42 8.236 6.760 10 C H41 10 C H42 C10H42-G6H1 6.760 12.429 10 C H42 6 G H1 C10H42-H41 6.760 8.236 10 C H42 10 C H41 C10?H1'-G9H1 5.341 12.429 1.69e+008 ma 10 C H1' 9 G H1 C10?H1'-H6 5.341 7.526 10 C H1' 10 C H6 C10?H5-C10H41 4.993 8.236 10 C H5 10 C H41 C10?H5-C10H42 4.993 6.760 10 C H5 10 C H42 C10?H5-H6 4.992 7.526 1.26e+009 bx 10 C H5 10 C H6 A11?H1'-G6H1 6.018 12.429 9.06e+008 ma 11 A H1' 6 G H1 G12H1-G13H1 12.072 13.384 6.46e+007 bx 12 G H1 13 G H1 G13H1-G12H1 13.384 12.072 13 G H1 12 G H1 G13H1-U14H3 13.384 14.586 1.61e+008 bx 13 G H1 14 U H3 G13H1'-G12H1 5.714 12.072 2.30e+008 bx 13 G H1' 12 G H1 G13H1'-H8 5.714 7.270 13 G H1' 13 G H8 G13H8-H1' 7.270 5.714 13 G H8 13 G H1' U14H1'-G13H1 5.540 13.384 7.66e+007 bx 14 U H1' 13 G H1 U14H1'-C15H6 5.540 7.743 14 U H1' 15 C H6 U14H3-A2H2 14.586 7.915 1.31e+009 bx 14 U H3 2 A H2 ref 2.85 U14H3-G13H1 14.586 13.384 14 U H3 13 G H1 U14H5-H6 5.048 7.721 14 U H5 14 U H6 C15H1'-A2H2 5.852 7.915 15 C H1' 2 A H2 C15H41-G1H1 8.470 13.384 8.51e+008 bx 15 C H41 1 G H1 C15H41-H42 8.470 7.104 15 C H41 15 C H42 C15H42-H41 7.104 8.470 15 C H42 15 C H41 C15H5-H41 5.654 8.470 15 C H5 15 C H41 C15H5-H42 5.654 7.104 15 C H5 15 C H42 C15H5-H6 5.654 7.743 15 C H5 15 C H6 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 22.9703 ppm . . . 4.69 . . 30282 2 2 . . H 1 H . . 23.0000 ppm . . . 4.69 . . 30282 2 stop_ save_