data_30283 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30283 _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. . . 30283 2 D. VanEtten D. M. . . 30283 3 M. Fountain M. A. . . 30283 4 I. Yildirim I. . . . 30283 5 M. Disney M. D. . . 30283 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CUG repeat' . 30283 'UU pair' . 30283 'myotonic dystrophy' . 30283 'repeat expansion' . 30283 'triplet repeat' . 30283 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 30283 spectral_peak_list 2 30283 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 94 30283 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' 30283 1 . . 2017-06-23 2017-04-12 original author 'original release' 30283 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5VH8 'BMRB Entry Tracking System' 30283 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30283 _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. . . 30283 1 2 D. VanEtten D. M. . . 30283 1 3 M. Fountain M. A. . . 30283 1 4 I. Yildirim I. . . . 30283 1 5 M. Disney M. D. . . 30283 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30283 _Assembly.ID 1 _Assembly.Name "RNA (5'-R(*GP*AP*CP*CP*UP*GP*CP*UP*GP*CP*UP*GP*GP*UP*C)-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 . . . . . . 30283 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 30283 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30283 _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 ; GACCUGCUGCUGGUC ; _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 4760.849 _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 . 30283 1 2 . A . 30283 1 3 . C . 30283 1 4 . C . 30283 1 5 . U . 30283 1 6 . G . 30283 1 7 . C . 30283 1 8 . U . 30283 1 9 . G . 30283 1 10 . C . 30283 1 11 . U . 30283 1 12 . G . 30283 1 13 . G . 30283 1 14 . U . 30283 1 15 . C . 30283 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 30283 1 . A 2 2 30283 1 . C 3 3 30283 1 . C 4 4 30283 1 . U 5 5 30283 1 . G 6 6 30283 1 . C 7 7 30283 1 . U 8 8 30283 1 . G 9 9 30283 1 . C 10 10 30283 1 . U 11 11 30283 1 . G 12 12 30283 1 . G 13 13 30283 1 . U 14 14 30283 1 . C 15 15 30283 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 30283 _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 . . . . . . . . . . . . . 30283 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 30283 _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' . . . . . . . . . . . . . . . . 30283 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30283 _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*UP*GP*CP*UP*GP*CP*UP*GP*GP*UP*C)-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 . . . . 30283 1 2 "RNA (5'-R(*GP*AP*CP*CP*UP*GP*CP*UP*GP*CP*UP*GP*GP*UP*C)-3')" 'NA Adenosine, Cytidine,Guanosine, Uridine' 1 $assembly 1 $entity_1 . . 0.5 . . mM . . . . 30283 1 3 'potassium phosphate' 'natural abundance' . . . . . . 5.0 . . mM . . . . 30283 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30283 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 uM NA Adenosine, Cytidine,Guanosine, Uridine RNA (5'-R(*GP*AP*CP*CP*UP*GP*CP*UP*GP*CP*UP*GP*GP*UP*C)-3'), 5.0 mM potassium phosphate, 0.25 nM EDTA, 90% H2O/10% D2O. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EDTA 'natural abundance' . . . . . . 0.25 . . nM . . . . 30283 2 2 "RNA (5'-R(*GP*AP*CP*CP*UP*GP*CP*UP*GP*CP*UP*GP*GP*UP*C)-3')" 'NA Adenosine, Cytidine,Guanosine, Uridine' 1 $assembly 1 $entity_1 . . 0.5 . . uM . . . . 30283 2 3 'potassium phosphate' 'natural abundance' . . . . . . 5.0 . . mM . . . . 30283 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 30283 _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 30283 2 pH 6 . pH 30283 2 pressure 1 . atm 30283 2 temperature 276 . K 30283 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 30283 _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 30283 1 pH 6 . pH 30283 1 pressure 1 . atm 30283 1 temperature 298 . K 30283 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30283 _Software.ID 1 _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' . . 30283 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30283 1 'structure calculation' 30283 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30283 _Software.ID 2 _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' . . 30283 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30283 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30283 _Software.ID 3 _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 . . 30283 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30283 3 'peak picking' 30283 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30283 _Software.ID 4 _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' . . 30283 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30283 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30283 _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 30283 _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 30283 _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 . . . 30283 1 2 NMR_spectrometer_2 Bruker 'Avance III HD Ascend' . 850 . . . 30283 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 30283 _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 . . . . . . . . . . . . . . . . 30283 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30283 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 30283 _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 . . . . . 30283 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 30283 _Chem_shift_reference.ID 2 _Chem_shift_reference.Details 'Spectra taken at 3C were referenced to a water peak of 4.98 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 4.98 internal direct 1.0 . . . . . 30283 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 30283 _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' . . . 30283 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 5.720 0.000 . . . 5 . . A 1 G H1' . 30283 1 2 . 1 1 1 1 G H2' H 1 4.832 0.000 . . . 9 . . A 1 G H2' . 30283 1 3 . 1 1 1 1 G H3' H 1 4.675 0.000 . . . 7 . . A 1 G H3' . 30283 1 4 . 1 1 1 1 G H4' H 1 4.398 0.000 . . . 5 . . A 1 G H4' . 30283 1 5 . 1 1 1 1 G H5' H 1 4.043 0.000 . . . 6 . . A 1 G H5' . 30283 1 6 . 1 1 1 1 G H5'' H 1 3.929 0.000 . . . 6 . . A 1 G H5'' . 30283 1 7 . 1 1 1 1 G H8 H 1 8.065 0.000 . . . 8 . . A 1 G H8 . 30283 1 8 . 1 1 2 2 A H1' H 1 6.099 0.000 . . . 6 . . A 2 A H1' . 30283 1 9 . 1 1 2 2 A H2 H 1 7.947 0.000 . . . 4 . . A 2 A H2 . 30283 1 10 . 1 1 2 2 A H2' H 1 4.560 0.000 . . . 7 . . A 2 A H2' . 30283 1 11 . 1 1 2 2 A H8 H 1 8.190 0.000 . . . 10 . . A 2 A H8 . 30283 1 12 . 1 1 3 3 C H1' H 1 5.466 0.000 . . . 7 . . A 3 C H1' . 30283 1 13 . 1 1 3 3 C H2' H 1 4.280 0.000 . . . 3 . . A 3 C H2' . 30283 1 14 . 1 1 3 3 C H5 H 1 5.212 0.000 . . . 9 . . A 3 C H5 . 30283 1 15 . 1 1 3 3 C H6 H 1 7.582 0.000 . . . 10 . . A 3 C H6 . 30283 1 16 . 1 1 4 4 C H5 H 1 5.435 0.000 . . . 2 . . A 4 C H5 . 30283 1 17 . 1 1 4 4 C H6 H 1 7.631 0.000 . . . 5 . . A 4 C H6 . 30283 1 18 . 1 1 5 5 U H1' H 1 5.448 0.000 . . . 2 . . A 5 U H1' . 30283 1 19 . 1 1 6 6 G H1' H 1 5.757 0.000 . . . 4 . . A 6 G H1' . 30283 1 20 . 1 1 6 6 G H2' H 1 4.561 0.000 . . . 7 . . A 6 G H2' . 30283 1 21 . 1 1 6 6 G H8 H 1 7.827 0.000 . . . 9 . . A 6 G H8 . 30283 1 22 . 1 1 7 7 C H1' H 1 5.504 0.000 . . . 4 . . A 7 C H1' . 30283 1 23 . 1 1 7 7 C H5 H 1 5.221 0.000 . . . 6 . . A 7 C H5 . 30283 1 24 . 1 1 7 7 C H6 H 1 7.531 0.000 . . . 8 . . A 7 C H6 . 30283 1 25 . 1 1 8 8 U H1' H 1 5.486 0.000 . . . 2 . . A 8 U H1' . 30283 1 26 . 1 1 8 8 U H6 H 1 7.636 0.000 . . . 7 . . A 8 U H6 . 30283 1 27 . 1 1 9 9 G H1' H 1 5.765 0.000 . . . 6 . . A 9 G H1' . 30283 1 28 . 1 1 9 9 G H2' H 1 4.562 0.000 . . . 7 . . A 9 G H2' . 30283 1 29 . 1 1 9 9 G H8 H 1 7.837 0.000 . . . 8 . . A 9 G H8 . 30283 1 30 . 1 1 10 10 C H1' H 1 5.512 0.000 . . . 6 . . A 10 C H1' . 30283 1 31 . 1 1 10 10 C H5 H 1 5.247 0.000 . . . 12 . . A 10 C H5 . 30283 1 32 . 1 1 10 10 C H6 H 1 7.549 0.000 . . . 8 . . A 10 C H6 . 30283 1 33 . 1 1 11 11 U H1' H 1 5.495 0.000 . . . 3 . . A 11 U H1' . 30283 1 34 . 1 1 11 11 U H5 H 1 5.448 0.000 . . . 2 . . A 11 U H5 . 30283 1 35 . 1 1 11 11 U H6 H 1 7.651 0.000 . . . 7 . . A 11 U H6 . 30283 1 36 . 1 1 12 12 G H1' H 1 5.829 0.000 . . . 6 . . A 12 G H1' . 30283 1 37 . 1 1 12 12 G H2' H 1 4.693 0.000 . . . 4 . . A 12 G H2' . 30283 1 38 . 1 1 12 12 G H3' H 1 4.639 0.000 . . . 3 . . A 12 G H3' . 30283 1 39 . 1 1 12 12 G H4' H 1 4.444 0.000 . . . 1 . . A 12 G H4' . 30283 1 40 . 1 1 12 12 G H8 H 1 7.854 0.000 . . . 9 . . A 12 G H8 . 30283 1 41 . 1 1 13 13 G H1' H 1 5.739 0.000 . . . 5 . . A 13 G H1' . 30283 1 42 . 1 1 13 13 G H2' H 1 4.491 0.000 . . . 6 . . A 13 G H2' . 30283 1 43 . 1 1 13 13 G H8 H 1 7.261 0.000 . . . 11 . . A 13 G H8 . 30283 1 44 . 1 1 14 14 U H1' H 1 5.602 0.000 . . . 8 . . A 14 U H1' . 30283 1 45 . 1 1 14 14 U H2' H 1 4.321 0.000 . . . 5 . . A 14 U H2' . 30283 1 46 . 1 1 14 14 U H3' H 1 4.491 0.000 . . . 4 . . A 14 U H3' . 30283 1 47 . 1 1 14 14 U H5 H 1 5.075 0.000 . . . 7 . . A 14 U H5 . 30283 1 48 . 1 1 14 14 U H6 H 1 7.795 0.000 . . . 8 . . A 14 U H6 . 30283 1 49 . 1 1 15 15 C H1' H 1 5.874 0.000 . . . 5 . . A 15 C H1' . 30283 1 50 . 1 1 15 15 C H2' H 1 3.993 0.000 . . . 3 . . A 15 C H2' . 30283 1 51 . 1 1 15 15 C H3' H 1 4.193 0.000 . . . 3 . . A 15 C H3' . 30283 1 52 . 1 1 15 15 C H5 H 1 5.685 0.000 . . . 7 . . A 15 C H5 . 30283 1 53 . 1 1 15 15 C H6 H 1 7.761 0.000 . . . 8 . . A 15 C H6 . 30283 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 30283 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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' . . . 30283 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 12.679 0.000 . . . 6 . . A 1 G H1 . 30283 2 2 . 1 1 2 2 A H2 H 1 7.951 0.000 . . . 6 . . A 2 A H2 . 30283 2 3 . 1 1 3 3 C H5 H 1 5.224 0.000 . . . 2 . . A 3 C H5 . 30283 2 4 . 1 1 3 3 C H6 H 1 7.605 0.000 . . . 1 . . A 3 C H6 . 30283 2 5 . 1 1 3 3 C H41 H 1 8.487 0.000 . . . 5 . . A 3 C H41 . 30283 2 6 . 1 1 3 3 C H42 H 1 7.074 0.000 . . . 8 . . A 3 C H42 . 30283 2 7 . 1 1 4 4 C H5 H 1 5.446 0.000 . . . 2 . . A 4 C H5 . 30283 2 8 . 1 1 4 4 C H6 H 1 7.646 0.000 . . . 3 . . A 4 C H6 . 30283 2 9 . 1 1 4 4 C H41 H 1 8.344 0.000 . . . 5 . . A 4 C H41 . 30283 2 10 . 1 1 4 4 C H42 H 1 6.865 0.000 . . . 6 . . A 4 C H42 . 30283 2 11 . 1 1 5 5 U H3 H 1 10.262 0.033 . . . 4 . . A 5 U H3 . 30283 2 12 . 1 1 6 6 G H1 H 1 13.368 0.000 . . . 7 . . A 6 G H1 . 30283 2 13 . 1 1 6 6 G H1' H 1 5.781 0.000 . . . 3 . . A 6 G H1' . 30283 2 14 . 1 1 6 6 G H8 H 1 7.817 0.000 . . . 1 . . A 6 G H8 . 30283 2 15 . 1 1 7 7 C H5 H 1 5.234 0.000 . . . 3 . . A 7 C H5 . 30283 2 16 . 1 1 7 7 C H6 H 1 7.581 0.005 . . . 2 . . A 7 C H6 . 30283 2 17 . 1 1 7 7 C H41 H 1 8.416 0.000 . . . 5 . . A 7 C H41 . 30283 2 18 . 1 1 7 7 C H42 H 1 6.798 0.000 . . . 5 . . A 7 C H42 . 30283 2 19 . 1 1 8 8 U H3 H 1 10.281 0.000 . . . 5 . . A 8 U H3 . 30283 2 20 . 1 1 9 9 G H1 H 1 13.368 0.000 . . . 6 . . A 9 G H1 . 30283 2 21 . 1 1 9 9 G H1' H 1 5.781 0.000 . . . 3 . . A 9 G H1' . 30283 2 22 . 1 1 9 9 G H8 H 1 7.817 0.000 . . . 1 . . A 9 G H8 . 30283 2 23 . 1 1 10 10 C H5 H 1 5.234 0.000 . . . 3 . . A 10 C H5 . 30283 2 24 . 1 1 10 10 C H6 H 1 7.581 0.005 . . . 2 . . A 10 C H6 . 30283 2 25 . 1 1 10 10 C H41 H 1 8.416 0.000 . . . 5 . . A 10 C H41 . 30283 2 26 . 1 1 10 10 C H42 H 1 6.798 0.000 . . . 5 . . A 10 C H42 . 30283 2 27 . 1 1 11 11 U H3 H 1 10.205 0.000 . . . 3 . . A 11 U H3 . 30283 2 28 . 1 1 12 12 G H1 H 1 12.913 0.000 . . . 12 . . A 12 G H1 . 30283 2 29 . 1 1 12 12 G H1' H 1 5.840 0.000 . . . 6 . . A 12 G H1' . 30283 2 30 . 1 1 12 12 G H8 H 1 7.837 0.000 . . . 3 . . A 12 G H8 . 30283 2 31 . 1 1 13 13 G H1 H 1 13.330 0.000 . . . 12 . . A 13 G H1 . 30283 2 32 . 1 1 13 13 G H1' H 1 5.762 0.000 . . . 4 . . A 13 G H1' . 30283 2 33 . 1 1 13 13 G H8 H 1 7.277 0.000 . . . 4 . . A 13 G H8 . 30283 2 34 . 1 1 14 14 U H1' H 1 5.599 0.000 . . . 2 . . A 14 U H1' . 30283 2 35 . 1 1 14 14 U H3 H 1 14.696 0.000 . . . 4 . . A 14 U H3 . 30283 2 36 . 1 1 14 14 U H5 H 1 5.072 0.000 . . . 1 . . A 14 U H5 . 30283 2 37 . 1 1 14 14 U H6 H 1 7.812 0.000 . . . 1 . . A 14 U H6 . 30283 2 38 . 1 1 15 15 C H5 H 1 5.687 0.000 . . . 6 . . A 15 C H5 . 30283 2 39 . 1 1 15 15 C H6 H 1 7.775 0.000 . . . 4 . . A 15 C H6 . 30283 2 40 . 1 1 15 15 C H41 H 1 8.487 0.000 . . . 6 . . A 15 C H41 . 30283 2 41 . 1 1 15 15 C H42 H 1 7.146 0.000 . . . 8 . . A 15 C H42 . 30283 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 30283 _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 ?-? 7.837 10.205 ?-? 7.817 10.281 ?-? 5.478 7.646 G1H1-A2H2 12.679 7.951 1 G H1 2 A H2 G1H1-C15H41 12.679 8.487 1 G H1 15 C H41 G1H1-C15H42 12.679 7.146 1 G H1 15 C H42 A2H2-G1H1 7.951 12.679 2 A H2 1 G H1 A2H2-G13H1 7.951 13.330 2 A H2 13 G H1 A2H2-U14H3 7.951 14.696 2 A H2 14 U H3 C3H41-H42 8.487 7.074 3 C H41 3 C H42 C3H41-G13H1 8.487 13.330 3 C H41 13 G H1 C3H42-H41 7.074 8.487 3 C H42 3 C H41 C3H42-H6 7.074 7.605 3 C H42 3 C H6 C3H42-G12H1 7.074 12.913 3 C H42 12 G H1 C3H42-G13H1 7.074 13.330 3 C H42 13 G H1 C3H5-H41 5.224 8.486 3 C H5 3 C H41 C3H5-H42 5.224 7.074 3 C H5 3 C H42 C4H41-H42 8.344 6.865 4 C H41 4 C H42 C4H41-G12H1 8.344 12.913 4 C H41 12 G H1 C4H42-H41 6.865 8.344 4 C H42 4 C H41 C4H42-H6 6.865 7.646 4 C H42 4 C H6 C4H42-G12H1 6.865 12.913 4 C H42 12 G H1 C4H5-H41 5.446 8.344 4 C H5 4 C H41 C4H5-H42 5.446 6.865 4 C H5 4 C H42 C4H6-G12H1 7.646 12.913 4 C H6 12 G H1 U5/11H3-G6H1 10.205 13.368 5 U H3 6 G H1 U5/11H3-G6H1' 10.281 5.781 5 U H3 6 G H1' U5/11H3-G6H8 10.281 7.817 5 U H3 6 G H8 U5/U11H3-G6H1 10.281 13.368 5 U H3 6 G H1 G6H1-U5/U11H3 13.368 10.281 6 G H1 5 U H3 G6H1-C10H41 13.368 8.416 6 G H1 10 C H41 G6H1-C10H42 13.368 6.798 6 G H1 10 C H42 G6H1'-U5/11H3 5.781 10.281 6 G H1' 5 U H3 C7H41-H42 8.416 6.798 7 C H41 7 C H42 C7H41-G9H1 8.416 13.368 7 C H41 9 G H1 C7H42-H41 6.798 8.416 7 C H42 7 C H41 C7H42-G9H1 6.798 13.368 7 C H42 9 G H1 C7H5-H41 5.234 8.416 7 C H5 7 C H41 C7H5-H42 5.233 6.798 7 C H5 7 C H42 C7H5-H6 5.234 7.586 7 C H5 7 C H6 C7H6-G6H1' 7.575 5.781 7 C H6 6 G H1' U8H3-G9H1 10.281 13.368 8 U H3 9 G H1 U8H3-G9H1' 10.281 5.781 8 U H3 9 G H1' U8H3-G9H8 10.281 7.817 8 U H3 9 G H8 G9H1-C7H41 13.368 8.416 9 G H1 7 C H41 G9H1-C7H42 13.368 6.798 9 G H1 7 C H42 G9H1-U8H3 13.368 10.281 9 G H1 8 U H3 G9H1'-U8H3 5.781 10.281 9 G H1' 8 U H3 C10H41-G6H1 8.416 13.368 10 C H41 6 G H1 C10H41-H42 8.416 6.798 10 C H41 10 C H42 C10H42-G6H1 6.798 13.368 10 C H42 6 G H1 C10H42-H41 6.798 8.416 10 C H42 10 C H41 C10H5-H41 5.234 8.416 10 C H5 10 C H41 C10H5-H42 5.233 6.798 10 C H5 10 C H42 C10H5-H6 5.234 7.586 10 C H5 10 C H6 C10H6-G9H1' 7.575 5.781 10 C H6 9 G H1' U11/U5H3-G12H1' 10.205 5.840 11 U H3 12 G H1' U11/U5H3-G12H8 10.205 7.837 11 U H3 12 G H8 G12H1-C3H42 12.913 7.074 12 G H1 3 C H42 G12H1-C4H41 12.913 8.344 12 G H1 4 C H41 G12H1-C4H42 12.913 6.865 12 G H1 4 C H42 G12H1-C4H6 12.913 7.646 12 G H1 4 C H6 G12H1-G13H1 12.913 13.330 12 G H1 13 G H1 G12H1-G13H1' 12.913 5.762 12 G H1 13 G H1' G12H1'-U11/U5H3 5.840 10.205 12 G H1' 11 U H3 G12H1'-H8 5.840 7.837 12 G H1' 12 G H8 G12H1'-G13H8 5.840 7.277 12 G H1' 13 G H8 G12H8-H1' 7.837 5.840 12 G H8 12 G H1' G13H1-A2H2 13.330 7.951 13 G H1 2 A H2 G13H1-C3H41 13.330 8.487 13 G H1 3 C H41 G13H1-C3H42 13.330 7.074 13 G H1 3 C H42 G13H1-G12H1 13.330 12.913 13 G H1 12 G H1 G13H1-U14H1' 13.330 5.599 13 G H1 14 U H1' G13H1-U14H3 13.330 14.696 13 G H1 14 U H3 G13H1'-G12H1 5.762 12.913 13 G H1' 12 G H1 G13H1'-H8 5.762 7.277 13 G H1' 13 G H8 G13H8-G12H1' 7.277 5.840 13 G H8 12 G H1' G13H8-H1' 7.277 5.762 13 G H8 13 G H1' U14H1'-G13H1 5.599 13.330 14 U H1' 13 G H1 U14H3-A2H2 14.696 7.951 14 U H3 2 A H2 U14H3-G13H1 14.696 13.330 14 U H3 13 G H1 U14H5-H6 5.072 7.812 14 U H5 14 U H6 C15H41-G1H1 8.487 12.679 15 C H41 1 G H1 C15H41-H42 8.487 7.146 15 C H41 15 C H42 C15H42-G1H1 7.146 12.679 15 C H42 1 G H1 C15H42-H41 7.146 8.487 15 C H42 15 C H41 C15H42-H6 7.146 7.775 15 C H42 15 C H6 C15H5-H41 5.687 8.487 15 C H5 15 C H41 C15H5-H41 5.687 8.487 15 C H5 15 C H41 C15H5-H42 5.687 7.146 15 C H5 15 C H42 C15H5-H42 5.687 7.146 15 C H5 15 C H42 C15H5-H6 5.687 7.775 15 C H5 15 C H6 C15H5-H6 5.687 7.775 15 C H5 15 C H6 C15H6-H42 7.775 7.146 15 C H6 15 C H42 ; 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 . . 30283 1 2 . . H 1 H . . 10.0000 ppm . . . 4.7 . . 30283 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 30283 _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 G1H1'-H2' 5.720 4.832 2.50e+007 bx 1 G H1' 1 G H2' ref 2.75 G1H1'-H3' 5.720 4.674 1.55e+006 bx 1 G H1' 1 G H3' G1H1'-H4' 5.720 4.399 1 G H1' 1 G H4' G1H2'-H3' 4.832 4.675 1 G H2' 1 G H3' G1H3'-H2' 4.675 4.832 1 G H3' 1 G H2' G1H4'-H2' 4.398 4.832 1 G H4' 1 G H2' G1H5'-H2' 4.043 4.832 1 G H5' 1 G H2' G1H5'-H3' 4.043 4.675 1 G H5' 1 G H3' G1H5'-H4' 4.043 4.398 1 G H5' 1 G H4' G1H5'-H5'' 4.043 3.929 1 G H5' 1 G H5'' G1H5''-H2' 3.929 4.832 1 G H5'' 1 G H2' G1H5''-H3' 3.930 4.675 1 G H5'' 1 G H3' G1H5''-H4' 3.930 4.398 1 G H5'' 1 G H4' G1H5''-H5' 3.929 4.043 1 G H5'' 1 G H5' G1H8-H1' 8.065 5.720 6.83e+006 bx 1 G H8 1 G H1' G1H8-H2' 8.065 4.832 9.23e+006 bx 1 G H8 1 G H2' G1H8-H3' 8.065 4.674 1.00e+007 bx 1 G H8 1 G H3' G1H8-H4' 8.065 4.399 1.56e+006 bx 1 G H8 1 G H4' G1H8-H5' 8.065 4.043 1 G H8 1 G H5' G1H8-H5'' 8.065 3.929 1 G H8 1 G H5'' G1H8-A2H8 8.065 8.190 1 G H8 2 A H8 A2H1'-G1H2' 6.099 4.832 1.06e+006 bx 2 A H1' 1 G H2' A2H1'-H2' 6.099 4.560 1.00e+002 ma 2 A H1' 2 A H2' ma 1.8 0 2.7 A2H1'-C3H5 6.099 5.212 2 A H1' 3 C H5 A2H2-H1' 7.947 6.099 7.24e+005 bx 2 A H2 2 A H1' A2H2-C3H1' 7.947 5.466 5.30e+006 bx 2 A H2 3 C H1' A2H2-U14H1' 7.947 5.602 2 A H2 14 U H1' A2H2-C15H1' 7.947 5.874 3.63e+006 bx 2 A H2 15 C H1' A2H2'-C3H1' 4.560 5.466 1.89e+006 bx 2 A H2' 3 C H1' A2H2'-C3H5 4.560 5.212 4.98e+006 ma 2 A H2' 3 C H5 A2H8-G1H1' 8.191 5.720 2 A H8 1 G H1' A2H8-G1H2' 8.191 4.832 3.17e+007 bx 2 A H8 1 G H2' A2H8-G1H3' 8.190 4.674 7.43e+006 bx 2 A H8 1 G H3' A2H8-G1H8 8.190 8.065 2 A H8 1 G H8 A2H8-H1' 8.190 6.099 2.28e+006 bx 2 A H8 2 A H1' A2H8-H2' 8.190 4.560 3.64e+006 bx 2 A H8 2 A H2' A2H8-C3H5 8.190 5.212 1.06e+006 bx 2 A H8 3 C H5 A2H8-C3H6 8.191 7.582 2 A H8 3 C H6 C3H1'-A2H2' 5.466 4.560 3 C H1' 2 A H2' C3H1'-H2' 5.466 4.280 1.00e+002 ma 3 C H1' 3 C H2' ma 1.8 0 2.7 C3H1'-H3'? 5.466 4.388 3 C H1' 3 C H3'? C3H5-A2H2' 5.212 4.560 3 C H5 2 A H2' C3H5-H3'? 5.212 4.388 3 C H5 3 C H3'? C3H5-C4H5 5.212 5.435 3 C H5 4 C H5 C3H6-A2H1' 7.582 6.098 3 C H6 2 A H1' C3H6-A2H2' 7.582 4.560 5.35e+007 bx 3 C H6 2 A H2' C3H6-A2H8 7.582 8.190 3 C H6 2 A H8 C3H6-H1' 7.582 5.466 1.00e+002 ma 3 C H6 3 C H1' ma 1.8 0 2.7 C3H6-H2' 7.582 4.280 3 C H6 3 C H2' C3H6-H3'? 7.582 4.388 1.00e+002 ma 3 C H6 3 C H3'? ma 1.8 0 2.7 C3H6-H5 7.582 5.212 3.31e+007 bx 3 C H6 3 C H5 ref 2.45 C3H6-C4H6 7.582 7.631 3 C H6 4 C H6 C4H5-C3H5 5.435 5.212 4 C H5 3 C H5 C4H6-C3H1' 7.631 5.466 4 C H6 3 C H1' C4H6-C3H2' 7.631 4.280 1.00e+002 ma 4 C H6 3 C H2' ma 1.8 0 1.2 C4H6-C3H5 7.631 5.212 1.00e+002 ma 4 C H6 3 C H5 ma 3 0 3 C4H6-C3H6 7.631 7.582 4 C H6 3 C H6 U5H6?-H1' 7.636 5.448 5 U H6? 5 U H1' U5H6?-G6H8 7.636 7.827 1.00e+002 ma 5 U H6? 6 G H8 ma 3 0 3 G6H1'-H2' 5.757 4.561 2.60e+007 ma 6 G H1' 6 G H2' G6H1'-C7H5 5.757 5.221 6 G H1' 7 C H5 G6H2'-C7H1' 4.561 5.504 2.68e+006 ma 6 G H2' 7 C H1' G6H2'-C7H5 4.561 5.221 4.98e+006 ma 6 G H2' 7 C H5 G6H8-U5H1' 7.827 5.448 1.00e+002 ma 6 G H8 5 U H1' ma 3 0 3 G6H8-U5H2'? 7.827 4.446 6 G H8 5 U H2'? G6H8-U5H6? 7.827 7.636 6 G H8 5 U H6? G6H8-H1' 7.827 5.757 5.75e+006 ma 6 G H8 6 G H1' G6H8-H2' 7.827 4.561 2.36e+007 ma 6 G H8 6 G H2' G6H8-C7H5 7.827 5.221 1.18e+006 bx 6 G H8 7 C H5 G6H8-C7H6 7.827 7.531 6 G H8 7 C H6 C7H1'-G6H2' 5.504 4.561 7 C H1' 6 G H2' C7H5-G6H2' 5.221 4.561 7 C H5 6 G H2' C7H6-G6H1' 7.531 5.757 7 C H6 6 G H1' C7H6-G6H2' 7.531 4.561 3.96e+007 ma 7 C H6 6 G H2' C7H6-G6H8 7.531 7.827 7 C H6 6 G H8 C7H6-H1' 7.531 5.504 6.60e+006 ma 7 C H6 7 C H1' C7H6-H5 7.531 5.221 7 C H6 7 C H5 C7H6-U8H6 7.531 7.636 7 C H6 8 U H6 U8H6-C7H1' 7.636 5.504 8 U H6 7 C H1' U8H6-C7H5 7.636 5.221 1.00e+002 ma 8 U H6 7 C H5 ma 3 0 3 U8H6-C7H6 7.636 7.531 8 U H6 7 C H6 U8H6-H1' 7.636 5.486 8 U H6 8 U H1' U8H6-G9H8 7.636 7.837 1.00e+002 ma 8 U H6 9 G H8 ma 3 0 3 G9H1'-H2' 5.765 4.562 2.60e+007 ma 9 G H1' 9 G H2' G9H1'-C10H5 5.765 5.247 9 G H1' 10 C H5 G9H1'-C10H5 5.765 5.247 9 G H1' 10 C H5 G9H2'-C10H1' 4.562 5.512 2.68e+006 ma 9 G H2' 10 C H1' G9H2'-C10H5 4.562 5.247 5.42e+006 bx 9 G H2' 10 C H5 G9H8-U8H1' 7.837 5.486 1.00e+002 ma 9 G H8 8 U H1' ma 3 0 3 G9H8-U8H6 7.837 7.636 9 G H8 8 U H6 G9H8-H1' 7.837 5.765 5.75e+006 ma 9 G H8 9 G H1' G9H8-H2' 7.837 4.562 2.36e+007 ma 9 G H8 9 G H2' G9H8-C10H5 7.837 5.247 1.41e+006 bx 9 G H8 10 C H5 G9H8-C10H6 7.837 7.549 9 G H8 10 C H6 C10H1'-G9H2' 5.512 4.562 10 C H1' 9 G H2' C10H1'-H5 5.512 5.247 10 C H1' 10 C H5 C10H5-G9H1' 5.247 5.765 10 C H5 9 G H1' C10H5-G9H2' 5.247 4.562 10 C H5 9 G H2' C10H5-H1' 5.247 5.512 10 C H5 10 C H1' C10H5-U11H5 5.247 5.448 10 C H5 11 U H5 C10H6-G9H1' 7.549 5.765 10 C H6 9 G H1' C10H6-G9H2' 7.549 4.562 3.96e+007 ma 10 C H6 9 G H2' C10H6-G9H8 7.549 7.837 10 C H6 9 G H8 C10H6-H1' 7.549 5.512 6.60e+006 ma 10 C H6 10 C H1' C10H6-H5 7.549 5.247 10 C H6 10 C H5 C10H6-U11H6 7.549 7.651 10 C H6 11 U H6 U11H1'-H2'? 5.495 4.332 11 U H1' 11 U H2'? U11H5-C10H5 5.448 5.247 11 U H5 10 C H5 U11H6-C10H1' 7.651 5.512 11 U H6 10 C H1' U11H6-C10H5 7.651 5.247 1.00e+002 ma 11 U H6 10 C H5 ma 3 0 3 U11H6-C10H6 7.651 7.549 11 U H6 10 C H6 U11H6-H1' 7.651 5.495 11 U H6 11 U H1' U11H6-G12H8 7.651 7.854 1.00e+002 ma 11 U H6 12 G H8 ma 3 0 3 G12H1'-U11H2'? 5.829 4.332 12 G H1' 11 U H2'? G12H1'-H2' 5.829 4.693 1.51e+007 bx 12 G H1' 12 G H2' G12H1'-H3' 5.829 4.639 1.52e+006 bx 12 G H1' 12 G H3' G12H1'-H4' 5.829 4.444 1.62e+006 bx 12 G H1' 12 G H4' G12H8-U11H1' 7.854 5.495 1.00e+002 ma 12 G H8 11 U H1' ma 3 0 3 G12H8-U11H2'? 7.854 4.332 4.58e+007 bx 12 G H8 11 U H2'? G12H8-U11H6 7.854 7.651 12 G H8 11 U H6 G12H8-H1' 7.854 5.829 4.37e+006 bx 12 G H8 12 G H1' G12H8-H2' 7.854 4.693 1.01e+007 bx 12 G H8 12 G H2' G12H8-H3' 7.854 4.639 12 G H8 12 G H3' G12H8-G13H8 7.854 7.261 12 G H8 13 G H8 G13H1'-G12H2' 5.739 4.693 9.98e+005 bx 13 G H1' 12 G H2' G13H1'-H2' 5.739 4.491 3.26e+007 bx 13 G H1' 13 G H2' G13H1'-H3'? 5.739 4.403 13 G H1' 13 G H3'? G13H2'-U14H5 4.491 5.075 13 G H2' 14 U H5 G13H8-G12H1' 7.261 5.829 13 G H8 12 G H1' G13H8-G12H2' 7.261 4.693 2.50e+007 bx 13 G H8 12 G H2' G13H8-G12H3' 7.261 4.639 9.01e+006 bx 13 G H8 12 G H3' G13H8-G12H8 7.261 7.854 13 G H8 12 G H8 G13H8-H1' 7.261 5.739 4.55e+006 bx 13 G H8 13 G H1' G13H8-H2' 7.261 4.491 5.38e+006 bx 13 G H8 13 G H2' G13H8-H3'? 7.261 4.402 1.54e+007 bx 13 G H8 13 G H3'? G13H8-U14H5 7.261 5.075 1.24e+006 bx 13 G H8 14 U H5 G13H8-U14H6 7.261 7.795 13 G H8 14 U H6 U14H1'-G13H2' 5.602 4.491 14 U H1' 13 G H2' U14H1'-H2' 5.602 4.321 2.89e+007 bx 14 U H1' 14 U H2' U14H1'-H3' 5.602 4.491 14 U H1' 14 U H3' U14H1'-C15H5 5.602 5.685 14 U H1' 15 C H5 U14H5-G13H2' 5.075 4.491 1.17e+006 bx 14 U H5 13 G H2' U14H5-G13H3'? 5.075 4.402 14 U H5 13 G H3'? U14H5-H2' 5.075 4.321 14 U H5 14 U H2' U14H6-G13H1' 7.795 5.739 14 U H6 13 G H1' U14H6-G13H2' 7.795 4.491 14 U H6 13 G H2' U14H6-G13H3'? 7.795 4.402 3.48e+007 bx 14 U H6 13 G H3'? U14H6-G13H8 7.795 7.261 14 U H6 13 G H8 U14H6-H1' 7.795 5.602 6.70e+006 bx 14 U H6 14 U H1' U14H6-H3' 7.795 4.491 14 U H6 14 U H3' U14H6-H5 7.795 5.075 5.01e+007 bx 14 U H6 14 U H5 ref 2.45 C15H1'-U14H2' 5.874 4.321 1.29e+006 bx 15 C H1' 14 U H2' C15H1'-H2' 5.874 3.993 3.43e+007 bx 15 C H1' 15 C H2' C15H1'-H3' 5.874 4.193 1.82e+007 bx 15 C H1' 15 C H3' C15H5-U14H1' 5.685 5.602 15 C H5 14 U H1' C15H5-U14H2' 5.685 4.321 3.10e+006 bx 15 C H5 14 U H2' C15H5-U14H3' 5.685 4.491 1.18e+006 bx 15 C H5 14 U H3' C15H5-H2' 5.685 3.993 15 C H5 15 C H2' C15H5-H3' 5.685 4.193 4.79e+005 bx 15 C H5 15 C H3' C15H6-U14H1' 7.761 5.602 15 C H6 14 U H1' C15H6-U14H2' 7.761 4.321 5.74e+007 bx 15 C H6 14 U H2' C15H6-U14H3' 7.761 4.491 15 C H6 14 U H3' C15H6-U14H5 7.761 5.075 15 C H6 14 U H5 C15H6-H1' 7.761 5.874 1.01e+007 bx 15 C H6 15 C H1' C15H6-H2' 7.761 3.993 1.59e+007 bx 15 C H6 15 C H2' C15H6-H3' 7.761 4.193 4.60e+007 bx 15 C H6 15 C H3' C15H6-H5 7.761 5.685 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 . . 22.9703 ppm . . . 4.69 . . 30283 2 2 . . H 1 H . . 23.0000 ppm . . . 4.69 . . 30283 2 stop_ save_