data_36321 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36321 _Entry.Title ; Solution NMR Structure of Peptide P9R ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-03-10 _Entry.Accession_date 2020-08-24 _Entry.Last_release_date 2020-08-24 _Entry.Original_release_date 2020-08-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 36321 stop_ 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 K. Yuen K. Y. . . 36321 2 H. Zhao H. J. . . 36321 3 T. Yung T. M. . . 36321 4 K. Sze K. H. . . 36321 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIVIRAL PROTEIN' . 36321 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36321 spectral_peak_list 4 36321 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 205 36321 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 1 . . 2020-09-07 . original BMRB . 36321 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6M56 'BMRB Entry Tracking System' 36321 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36321 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Broad antiviral peptide targeting virus and host against 2019 coronavirus and others Broad antiviral peptide targeting virus and host against endosomal viruses ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 K. Yuen K. Y. . . 36321 1 2 H. Zhao H. J. . . 36321 1 3 T. Yung T. M. . . 36321 1 4 K. Sze K. H. . . 36321 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36321 _Assembly.ID 1 _Assembly.Name 'Peptide P9R' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 36321 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36321 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Peptide P9R' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NGAICWGPCPTAFRQIGNCG RFRVRCCRIR ; _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation H21R/K23R/K28R _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3418.084 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Beta-defensin 4' common 36321 1 Defensin common 36321 1 'beta 4' common 36321 1 mBD-4 common 36321 1 stop_ 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 1 ASN . 36321 1 2 2 GLY . 36321 1 3 3 ALA . 36321 1 4 4 ILE . 36321 1 5 5 CYS . 36321 1 6 6 TRP . 36321 1 7 7 GLY . 36321 1 8 8 PRO . 36321 1 9 9 CYS . 36321 1 10 10 PRO . 36321 1 11 11 THR . 36321 1 12 12 ALA . 36321 1 13 13 PHE . 36321 1 14 14 ARG . 36321 1 15 15 GLN . 36321 1 16 16 ILE . 36321 1 17 17 GLY . 36321 1 18 18 ASN . 36321 1 19 19 CYS . 36321 1 20 20 GLY . 36321 1 21 21 ARG . 36321 1 22 22 PHE . 36321 1 23 23 ARG . 36321 1 24 24 VAL . 36321 1 25 25 ARG . 36321 1 26 26 CYS . 36321 1 27 27 CYS . 36321 1 28 28 ARG . 36321 1 29 29 ILE . 36321 1 30 30 ARG . 36321 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 . ASN 1 1 36321 1 . GLY 2 2 36321 1 . ALA 3 3 36321 1 . ILE 4 4 36321 1 . CYS 5 5 36321 1 . TRP 6 6 36321 1 . GLY 7 7 36321 1 . PRO 8 8 36321 1 . CYS 9 9 36321 1 . PRO 10 10 36321 1 . THR 11 11 36321 1 . ALA 12 12 36321 1 . PHE 13 13 36321 1 . ARG 14 14 36321 1 . GLN 15 15 36321 1 . ILE 16 16 36321 1 . GLY 17 17 36321 1 . ASN 18 18 36321 1 . CYS 19 19 36321 1 . GLY 20 20 36321 1 . ARG 21 21 36321 1 . PHE 22 22 36321 1 . ARG 23 23 36321 1 . VAL 24 24 36321 1 . ARG 25 25 36321 1 . CYS 26 26 36321 1 . CYS 27 27 36321 1 . ARG 28 28 36321 1 . ILE 29 29 36321 1 . ARG 30 30 36321 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 36321 _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 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 36321 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 36321 _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' . . . . . . . . . . . . . . . . 36321 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36321 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mg/mL NA- P9R, 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 P9R 'natural abundance' 1 $assembly 1 $entity_1 . protein 1 . . mg/mL . . . . 36321 1 2 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36321 1 3 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36321 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36321 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mg/mL NA- P9R, 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 P9R 'natural abundance' 1 $assembly 1 $entity_1 . protein 1 . . mg/mL . . . . 36321 2 2 D2O [U-2H] . . . . . solvent 100 . . % . . . . 36321 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 36321 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . 'Not defined' 36321 1 pH 7 . pH 36321 1 pressure 1 . atm 36321 1 temperature 298.15 . K 36321 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36321 _Software.ID 1 _Software.Type . _Software.Name ARIA _Software.Version 2.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 36321 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 36321 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36321 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version 1.21 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 36321 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 36321 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36321 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 36321 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 36321 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36321 _Software.ID 4 _Software.Type . _Software.Name DANGLE _Software.Version 1.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Nicole Cheung, Tim Stevens, Bill Broadhurst' . . 36321 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 36321 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36321 _Software.ID 5 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.6 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36321 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 36321 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 36321 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 36321 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 700 . . . 36321 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 36321 _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 COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36321 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36321 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36321 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36321 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 36321 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 36321 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36321 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H COSY' 1 $sample_1 isotropic 36321 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36321 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36321 1 4 '2D 1H-1H NOESY' 2 $sample_2 isotropic 36321 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ASN HA H 1 4.397 0.009 . 1 . . 245 . A 1 ASN HA . 36321 1 2 . 1 . 1 1 1 ASN HB2 H 1 3.014 0.005 . 2 . . 244 . A 1 ASN HB2 . 36321 1 3 . 1 . 1 1 1 ASN HB3 H 1 2.947 0.011 . 2 . . 246 . A 1 ASN HB3 . 36321 1 4 . 1 . 1 1 1 ASN HD21 H 1 7.702 0.001 . 1 . . 247 . A 1 ASN HD21 . 36321 1 5 . 1 . 1 1 1 ASN HD22 H 1 7.041 0.001 . 1 . . 248 . A 1 ASN HD22 . 36321 1 6 . 1 . 1 2 2 GLY H H 1 8.665 0.002 . 1 . . 53 . A 2 GLY H . 36321 1 7 . 1 . 1 2 2 GLY HA2 H 1 4.007 0.010 . 2 . . 54 . A 2 GLY HA2 . 36321 1 8 . 1 . 1 2 2 GLY HA3 H 1 4.008 0.011 . 2 . . 55 . A 2 GLY HA3 . 36321 1 9 . 1 . 1 3 3 ALA H H 1 8.256 0.018 . 1 . . 44 . A 3 ALA H . 36321 1 10 . 1 . 1 3 3 ALA HA H 1 4.328 0.009 . 1 . . 45 . A 3 ALA HA . 36321 1 11 . 1 . 1 3 3 ALA HB1 H 1 1.351 0.001 . 1 . . 46 . A 3 ALA HB1 . 36321 1 12 . 1 . 1 3 3 ALA HB2 H 1 1.351 0.001 . 1 . . 46 . A 3 ALA HB2 . 36321 1 13 . 1 . 1 3 3 ALA HB3 H 1 1.351 0.001 . 1 . . 46 . A 3 ALA HB3 . 36321 1 14 . 1 . 1 4 4 ILE H H 1 8.136 0.005 . 1 . . 56 . A 4 ILE H . 36321 1 15 . 1 . 1 4 4 ILE HA H 1 4.052 0.014 . 1 . . 57 . A 4 ILE HA . 36321 1 16 . 1 . 1 4 4 ILE HB H 1 1.714 0.004 . 1 . . 58 . A 4 ILE HB . 36321 1 17 . 1 . 1 4 4 ILE HG12 H 1 1.412 0.005 . 2 . . 59 . A 4 ILE HG12 . 36321 1 18 . 1 . 1 4 4 ILE HG13 H 1 1.106 0.005 . 2 . . 60 . A 4 ILE HG13 . 36321 1 19 . 1 . 1 4 4 ILE HG21 H 1 0.620 0.003 . 1 . . 61 . A 4 ILE HG21 . 36321 1 20 . 1 . 1 4 4 ILE HG22 H 1 0.620 0.003 . 1 . . 61 . A 4 ILE HG22 . 36321 1 21 . 1 . 1 4 4 ILE HG23 H 1 0.620 0.003 . 1 . . 61 . A 4 ILE HG23 . 36321 1 22 . 1 . 1 4 4 ILE HD11 H 1 0.802 0.007 . 1 . . 62 . A 4 ILE HD11 . 36321 1 23 . 1 . 1 4 4 ILE HD12 H 1 0.802 0.007 . 1 . . 62 . A 4 ILE HD12 . 36321 1 24 . 1 . 1 4 4 ILE HD13 H 1 0.802 0.007 . 1 . . 62 . A 4 ILE HD13 . 36321 1 25 . 1 . 1 5 5 CYS H H 1 8.286 0.007 . 1 . . 41 . A 5 CYS H . 36321 1 26 . 1 . 1 5 5 CYS HA H 1 4.501 0.003 . 1 . . 42 . A 5 CYS HA . 36321 1 27 . 1 . 1 5 5 CYS HB2 H 1 2.825 0.006 . 1 . . 43 . A 5 CYS HB2 . 36321 1 28 . 1 . 1 5 5 CYS HB3 H 1 2.825 0.006 . 1 . . 241 . A 5 CYS HB3 . 36321 1 29 . 1 . 1 6 6 TRP H H 1 8.288 0.005 . 1 . . 37 . A 6 TRP H . 36321 1 30 . 1 . 1 6 6 TRP HA H 1 4.732 0.008 . 1 . . 38 . A 6 TRP HA . 36321 1 31 . 1 . 1 6 6 TRP HB2 H 1 3.213 0.004 . 2 . . 39 . A 6 TRP HB2 . 36321 1 32 . 1 . 1 6 6 TRP HB3 H 1 3.344 0.005 . 2 . . 40 . A 6 TRP HB3 . 36321 1 33 . 1 . 1 6 6 TRP HD1 H 1 7.264 0.003 . 1 . . 165 . A 6 TRP HD1 . 36321 1 34 . 1 . 1 6 6 TRP HE1 H 1 10.106 0.001 . 1 . . 164 . A 6 TRP HE1 . 36321 1 35 . 1 . 1 6 6 TRP HE3 H 1 7.633 0.002 . 1 . . 167 . A 6 TRP HE3 . 36321 1 36 . 1 . 1 6 6 TRP HZ2 H 1 7.486 0.003 . 1 . . 169 . A 6 TRP HZ2 . 36321 1 37 . 1 . 1 6 6 TRP HZ3 H 1 7.155 0.002 . 1 . . 168 . A 6 TRP HZ3 . 36321 1 38 . 1 . 1 6 6 TRP HH2 H 1 7.234 0.004 . 1 . . 170 . A 6 TRP HH2 . 36321 1 39 . 1 . 1 7 7 GLY H H 1 8.053 0.003 . 1 . . 63 . A 7 GLY H . 36321 1 40 . 1 . 1 7 7 GLY HA2 H 1 4.011 0.005 . 1 . . 64 . A 7 GLY HA2 . 36321 1 41 . 1 . 1 7 7 GLY HA3 H 1 4.011 0.005 . 1 . . 65 . A 7 GLY HA3 . 36321 1 42 . 1 . 1 8 8 PRO HA H 1 4.411 0.005 . 1 . . 77 . A 8 PRO HA . 36321 1 43 . 1 . 1 8 8 PRO HB2 H 1 2.249 0.005 . 2 . . 75 . A 8 PRO HB2 . 36321 1 44 . 1 . 1 8 8 PRO HB3 H 1 1.928 0.004 . 2 . . 76 . A 8 PRO HB3 . 36321 1 45 . 1 . 1 8 8 PRO HG2 H 1 2.002 0.003 . 2 . . 72 . A 8 PRO HG2 . 36321 1 46 . 1 . 1 8 8 PRO HG3 H 1 2.003 0.006 . 2 . . 74 . A 8 PRO HG3 . 36321 1 47 . 1 . 1 8 8 PRO HD2 H 1 3.530 0.005 . 2 . . 71 . A 8 PRO HD2 . 36321 1 48 . 1 . 1 8 8 PRO HD3 H 1 3.573 0.003 . 2 . . 73 . A 8 PRO HD3 . 36321 1 49 . 1 . 1 9 9 CYS H H 1 8.470 0.010 . 1 . . 78 . A 9 CYS H . 36321 1 50 . 1 . 1 9 9 CYS HA H 1 4.778 0.004 . 1 . . 79 . A 9 CYS HA . 36321 1 51 . 1 . 1 9 9 CYS HB2 H 1 2.913 0.004 . 2 . . 80 . A 9 CYS HB2 . 36321 1 52 . 1 . 1 9 9 CYS HB3 H 1 2.913 0.004 . 2 . . 81 . A 9 CYS HB3 . 36321 1 53 . 1 . 1 10 10 PRO HA H 1 4.483 0.008 . 1 . . 88 . A 10 PRO HA . 36321 1 54 . 1 . 1 10 10 PRO HB2 H 1 2.326 0.004 . 2 . . 86 . A 10 PRO HB2 . 36321 1 55 . 1 . 1 10 10 PRO HB3 H 1 1.951 0.005 . 2 . . 87 . A 10 PRO HB3 . 36321 1 56 . 1 . 1 10 10 PRO HG2 H 1 2.030 0.004 . 1 . . 83 . A 10 PRO HG2 . 36321 1 57 . 1 . 1 10 10 PRO HG3 H 1 2.030 0.004 . 1 . . 84 . A 10 PRO HG3 . 36321 1 58 . 1 . 1 10 10 PRO HD2 H 1 3.822 0.003 . 2 . . 82 . A 10 PRO HD2 . 36321 1 59 . 1 . 1 10 10 PRO HD3 H 1 3.775 0.005 . 2 . . 85 . A 10 PRO HD3 . 36321 1 60 . 1 . 1 11 11 THR H H 1 8.065 0.006 . 1 . . 89 . A 11 THR H . 36321 1 61 . 1 . 1 11 11 THR HA H 1 4.234 0.013 . 1 . . 90 . A 11 THR HA . 36321 1 62 . 1 . 1 11 11 THR HB H 1 4.205 0.012 . 1 . . 92 . A 11 THR HB . 36321 1 63 . 1 . 1 11 11 THR HG21 H 1 1.194 0.002 . 1 . . 91 . A 11 THR HG21 . 36321 1 64 . 1 . 1 11 11 THR HG22 H 1 1.194 0.002 . 1 . . 91 . A 11 THR HG22 . 36321 1 65 . 1 . 1 11 11 THR HG23 H 1 1.194 0.002 . 1 . . 91 . A 11 THR HG23 . 36321 1 66 . 1 . 1 12 12 ALA H H 1 8.133 0.002 . 1 . . 66 . A 12 ALA H . 36321 1 67 . 1 . 1 12 12 ALA HA H 1 4.270 0.004 . 1 . . 68 . A 12 ALA HA . 36321 1 68 . 1 . 1 12 12 ALA HB1 H 1 1.307 0.003 . 1 . . 67 . A 12 ALA HB1 . 36321 1 69 . 1 . 1 12 12 ALA HB2 H 1 1.307 0.003 . 1 . . 67 . A 12 ALA HB2 . 36321 1 70 . 1 . 1 12 12 ALA HB3 H 1 1.307 0.003 . 1 . . 67 . A 12 ALA HB3 . 36321 1 71 . 1 . 1 13 13 PHE H H 1 8.074 0.007 . 1 . . 49 . A 13 PHE H . 36321 1 72 . 1 . 1 13 13 PHE HA H 1 4.576 0.004 . 1 . . 50 . A 13 PHE HA . 36321 1 73 . 1 . 1 13 13 PHE HB2 H 1 3.033 0.009 . 2 . . 51 . A 13 PHE HB2 . 36321 1 74 . 1 . 1 13 13 PHE HB3 H 1 3.111 0.008 . 2 . . 52 . A 13 PHE HB3 . 36321 1 75 . 1 . 1 13 13 PHE HD1 H 1 7.231 0.003 . 1 . . 172 . A 13 PHE HD1 . 36321 1 76 . 1 . 1 13 13 PHE HD2 H 1 7.231 0.003 . 1 . . 172 . A 13 PHE HD2 . 36321 1 77 . 1 . 1 13 13 PHE HE1 H 1 7.344 0.004 . 1 . . 171 . A 13 PHE HE1 . 36321 1 78 . 1 . 1 13 13 PHE HE2 H 1 7.344 0.004 . 1 . . 171 . A 13 PHE HE2 . 36321 1 79 . 1 . 1 13 13 PHE HZ H 1 7.332 0.021 . 1 . . 242 . A 13 PHE HZ . 36321 1 80 . 1 . 1 14 14 ARG H H 1 8.057 0.008 . 1 . . 69 . A 14 ARG H . 36321 1 81 . 1 . 1 14 14 ARG HA H 1 4.256 0.010 . 1 . . 70 . A 14 ARG HA . 36321 1 82 . 1 . 1 14 14 ARG HB2 H 1 1.690 0.007 . 2 . . 96 . A 14 ARG HB2 . 36321 1 83 . 1 . 1 14 14 ARG HB3 H 1 1.769 0.006 . 2 . . 116 . A 14 ARG HB3 . 36321 1 84 . 1 . 1 14 14 ARG HG2 H 1 1.531 0.016 . 2 . . 97 . A 14 ARG HG2 . 36321 1 85 . 1 . 1 14 14 ARG HG3 H 1 1.546 0.008 . 2 . . 118 . A 14 ARG HG3 . 36321 1 86 . 1 . 1 14 14 ARG HD2 H 1 3.151 0.010 . 2 . . 93 . A 14 ARG HD2 . 36321 1 87 . 1 . 1 14 14 ARG HD3 H 1 3.151 0.010 . 2 . . 94 . A 14 ARG HD3 . 36321 1 88 . 1 . 1 14 14 ARG HE H 1 7.152 0.012 . 1 . . 95 . A 14 ARG HE . 36321 1 89 . 1 . 1 15 15 GLN H H 1 8.301 0.005 . 1 . . 32 . A 15 GLN H . 36321 1 90 . 1 . 1 15 15 GLN HA H 1 4.331 0.003 . 1 . . 33 . A 15 GLN HA . 36321 1 91 . 1 . 1 15 15 GLN HB2 H 1 2.084 0.005 . 2 . . 35 . A 15 GLN HB2 . 36321 1 92 . 1 . 1 15 15 GLN HB3 H 1 1.969 0.003 . 2 . . 36 . A 15 GLN HB3 . 36321 1 93 . 1 . 1 15 15 GLN HG2 H 1 2.336 0.003 . 2 . . 34 . A 15 GLN HG2 . 36321 1 94 . 1 . 1 15 15 GLN HG3 H 1 2.336 0.003 . 2 . . 98 . A 15 GLN HG3 . 36321 1 95 . 1 . 1 15 15 GLN HE21 H 1 7.508 0.001 . 1 . . 249 . A 15 GLN HE21 . 36321 1 96 . 1 . 1 15 15 GLN HE22 H 1 6.862 0.000 . 1 . . 250 . A 15 GLN HE22 . 36321 1 97 . 1 . 1 16 16 ILE H H 1 8.212 0.004 . 1 . . 47 . A 16 ILE H . 36321 1 98 . 1 . 1 16 16 ILE HA H 1 4.192 0.007 . 1 . . 48 . A 16 ILE HA . 36321 1 99 . 1 . 1 16 16 ILE HB H 1 1.873 0.011 . 1 . . 99 . A 16 ILE HB . 36321 1 100 . 1 . 1 16 16 ILE HG12 H 1 1.474 0.008 . 2 . . 100 . A 16 ILE HG12 . 36321 1 101 . 1 . 1 16 16 ILE HG13 H 1 1.187 0.010 . 2 . . 101 . A 16 ILE HG13 . 36321 1 102 . 1 . 1 16 16 ILE HG21 H 1 0.916 0.003 . 1 . . 102 . A 16 ILE HG21 . 36321 1 103 . 1 . 1 16 16 ILE HG22 H 1 0.916 0.003 . 1 . . 102 . A 16 ILE HG22 . 36321 1 104 . 1 . 1 16 16 ILE HG23 H 1 0.916 0.003 . 1 . . 102 . A 16 ILE HG23 . 36321 1 105 . 1 . 1 16 16 ILE HD11 H 1 0.858 0.008 . 1 . . 103 . A 16 ILE HD11 . 36321 1 106 . 1 . 1 16 16 ILE HD12 H 1 0.858 0.008 . 1 . . 103 . A 16 ILE HD12 . 36321 1 107 . 1 . 1 16 16 ILE HD13 H 1 0.858 0.008 . 1 . . 103 . A 16 ILE HD13 . 36321 1 108 . 1 . 1 17 17 GLY H H 1 8.458 0.006 . 1 . . 5 . A 17 GLY H . 36321 1 109 . 1 . 1 17 17 GLY HA2 H 1 3.957 0.013 . 2 . . 6 . A 17 GLY HA2 . 36321 1 110 . 1 . 1 17 17 GLY HA3 H 1 3.957 0.013 . 2 . . 104 . A 17 GLY HA3 . 36321 1 111 . 1 . 1 18 18 ASN H H 1 8.418 0.004 . 1 . . 105 . A 18 ASN H . 36321 1 112 . 1 . 1 18 18 ASN HA H 1 4.756 0.010 . 1 . . 106 . A 18 ASN HA . 36321 1 113 . 1 . 1 18 18 ASN HB2 H 1 2.788 0.004 . 2 . . 107 . A 18 ASN HB2 . 36321 1 114 . 1 . 1 18 18 ASN HB3 H 1 2.866 0.012 . 2 . . 108 . A 18 ASN HB3 . 36321 1 115 . 1 . 1 18 18 ASN HD21 H 1 7.607 0.013 . 1 . . 109 . A 18 ASN HD21 . 36321 1 116 . 1 . 1 18 18 ASN HD22 H 1 6.918 0.000 . 1 . . 110 . A 18 ASN HD22 . 36321 1 117 . 1 . 1 19 19 CYS H H 1 8.444 0.009 . 1 . . 18 . A 19 CYS H . 36321 1 118 . 1 . 1 19 19 CYS HA H 1 4.506 0.004 . 1 . . 19 . A 19 CYS HA . 36321 1 119 . 1 . 1 19 19 CYS HB2 H 1 2.983 0.005 . 1 . . 111 . A 19 CYS HB2 . 36321 1 120 . 1 . 1 19 19 CYS HB3 H 1 2.983 0.005 . 1 . . 112 . A 19 CYS HB3 . 36321 1 121 . 1 . 1 20 20 GLY H H 1 8.489 0.001 . 1 . . 3 . A 20 GLY H . 36321 1 122 . 1 . 1 20 20 GLY HA2 H 1 3.936 0.008 . 2 . . 4 . A 20 GLY HA2 . 36321 1 123 . 1 . 1 20 20 GLY HA3 H 1 3.936 0.009 . 2 . . 113 . A 20 GLY HA3 . 36321 1 124 . 1 . 1 21 21 ARG H H 1 8.056 0.011 . 1 . . 114 . A 21 ARG H . 36321 1 125 . 1 . 1 21 21 ARG HA H 1 4.225 0.011 . 1 . . 115 . A 21 ARG HA . 36321 1 126 . 1 . 1 21 21 ARG HB2 H 1 1.632 0.014 . 2 . . 120 . A 21 ARG HB2 . 36321 1 127 . 1 . 1 21 21 ARG HB3 H 1 1.633 0.012 . 2 . . 121 . A 21 ARG HB3 . 36321 1 128 . 1 . 1 21 21 ARG HG2 H 1 1.410 0.003 . 2 . . 117 . A 21 ARG HG2 . 36321 1 129 . 1 . 1 21 21 ARG HG3 H 1 1.410 0.003 . 2 . . 119 . A 21 ARG HG3 . 36321 1 130 . 1 . 1 21 21 ARG HD2 H 1 3.091 0.004 . 2 . . 122 . A 21 ARG HD2 . 36321 1 131 . 1 . 1 21 21 ARG HD3 H 1 3.091 0.004 . 2 . . 123 . A 21 ARG HD3 . 36321 1 132 . 1 . 1 21 21 ARG HE H 1 7.098 0.004 . 1 . . 124 . A 21 ARG HE . 36321 1 133 . 1 . 1 22 22 PHE H H 1 8.130 0.003 . 1 . . 125 . A 22 PHE H . 36321 1 134 . 1 . 1 22 22 PHE HA H 1 4.660 0.009 . 1 . . 126 . A 22 PHE HA . 36321 1 135 . 1 . 1 22 22 PHE HB2 H 1 3.007 0.006 . 2 . . 127 . A 22 PHE HB2 . 36321 1 136 . 1 . 1 22 22 PHE HB3 H 1 3.169 0.009 . 2 . . 128 . A 22 PHE HB3 . 36321 1 137 . 1 . 1 22 22 PHE HD1 H 1 7.245 0.006 . 1 . . 174 . A 22 PHE HD1 . 36321 1 138 . 1 . 1 22 22 PHE HD2 H 1 7.245 0.006 . 1 . . 174 . A 22 PHE HD2 . 36321 1 139 . 1 . 1 22 22 PHE HE1 H 1 7.338 0.014 . 1 . . 173 . A 22 PHE HE1 . 36321 1 140 . 1 . 1 22 22 PHE HE2 H 1 7.338 0.014 . 1 . . 173 . A 22 PHE HE2 . 36321 1 141 . 1 . 1 22 22 PHE HZ H 1 7.324 0.020 . 1 . . 243 . A 22 PHE HZ . 36321 1 142 . 1 . 1 23 23 ARG H H 1 8.133 0.004 . 1 . . 129 . A 23 ARG H . 36321 1 143 . 1 . 1 23 23 ARG HA H 1 4.335 0.004 . 1 . . 130 . A 23 ARG HA . 36321 1 144 . 1 . 1 23 23 ARG HB2 H 1 1.713 0.017 . 2 . . 131 . A 23 ARG HB2 . 36321 1 145 . 1 . 1 23 23 ARG HB3 H 1 1.777 0.014 . 2 . . 132 . A 23 ARG HB3 . 36321 1 146 . 1 . 1 23 23 ARG HG2 H 1 1.570 0.017 . 2 . . 133 . A 23 ARG HG2 . 36321 1 147 . 1 . 1 23 23 ARG HG3 H 1 1.570 0.017 . 2 . . 134 . A 23 ARG HG3 . 36321 1 148 . 1 . 1 23 23 ARG HD2 H 1 3.170 0.006 . 2 . . 136 . A 23 ARG HD2 . 36321 1 149 . 1 . 1 23 23 ARG HD3 H 1 3.170 0.006 . 2 . . 137 . A 23 ARG HD3 . 36321 1 150 . 1 . 1 23 23 ARG HE H 1 7.176 0.001 . 1 . . 135 . A 23 ARG HE . 36321 1 151 . 1 . 1 24 24 VAL H H 1 8.114 0.014 . 1 . . 138 . A 24 VAL H . 36321 1 152 . 1 . 1 24 24 VAL HA H 1 4.088 0.002 . 1 . . 139 . A 24 VAL HA . 36321 1 153 . 1 . 1 24 24 VAL HB H 1 2.064 0.004 . 1 . . 140 . A 24 VAL HB . 36321 1 154 . 1 . 1 24 24 VAL HG11 H 1 0.957 0.005 . 2 . . 141 . A 24 VAL HG11 . 36321 1 155 . 1 . 1 24 24 VAL HG12 H 1 0.957 0.005 . 2 . . 141 . A 24 VAL HG12 . 36321 1 156 . 1 . 1 24 24 VAL HG13 H 1 0.957 0.005 . 2 . . 141 . A 24 VAL HG13 . 36321 1 157 . 1 . 1 24 24 VAL HG21 H 1 0.957 0.005 . 2 . . 142 . A 24 VAL HG21 . 36321 1 158 . 1 . 1 24 24 VAL HG22 H 1 0.957 0.005 . 2 . . 142 . A 24 VAL HG22 . 36321 1 159 . 1 . 1 24 24 VAL HG23 H 1 0.957 0.005 . 2 . . 142 . A 24 VAL HG23 . 36321 1 160 . 1 . 1 25 25 ARG H H 1 8.478 0.008 . 1 . . 12 . A 25 ARG H . 36321 1 161 . 1 . 1 25 25 ARG HA H 1 4.350 0.018 . 1 . . 13 . A 25 ARG HA . 36321 1 162 . 1 . 1 25 25 ARG HB2 H 1 1.768 0.014 . 2 . . 15 . A 25 ARG HB2 . 36321 1 163 . 1 . 1 25 25 ARG HB3 H 1 1.846 0.005 . 2 . . 17 . A 25 ARG HB3 . 36321 1 164 . 1 . 1 25 25 ARG HG2 H 1 1.614 0.023 . 2 . . 16 . A 25 ARG HG2 . 36321 1 165 . 1 . 1 25 25 ARG HG3 H 1 1.660 0.025 . 2 . . 149 . A 25 ARG HG3 . 36321 1 166 . 1 . 1 25 25 ARG HD2 H 1 3.174 0.009 . 2 . . 14 . A 25 ARG HD2 . 36321 1 167 . 1 . 1 25 25 ARG HD3 H 1 3.175 0.009 . 2 . . 147 . A 25 ARG HD3 . 36321 1 168 . 1 . 1 25 25 ARG HE H 1 7.218 0.032 . 1 . . 148 . A 25 ARG HE . 36321 1 169 . 1 . 1 26 26 CYS H H 1 8.440 0.031 . 1 . . 143 . A 26 CYS H . 36321 1 170 . 1 . 1 26 26 CYS HA H 1 4.535 0.001 . 1 . . 144 . A 26 CYS HA . 36321 1 171 . 1 . 1 26 26 CYS HB2 H 1 2.919 0.004 . 2 . . 145 . A 26 CYS HB2 . 36321 1 172 . 1 . 1 26 26 CYS HB3 H 1 2.919 0.004 . 2 . . 146 . A 26 CYS HB3 . 36321 1 173 . 1 . 1 27 27 CYS H H 1 8.512 0.003 . 1 . . 9 . A 27 CYS H . 36321 1 174 . 1 . 1 27 27 CYS HA H 1 4.543 0.016 . 1 . . 10 . A 27 CYS HA . 36321 1 175 . 1 . 1 27 27 CYS HB2 H 1 2.920 0.004 . 2 . . 11 . A 27 CYS HB2 . 36321 1 176 . 1 . 1 27 27 CYS HB3 H 1 2.920 0.004 . 2 . . 163 . A 27 CYS HB3 . 36321 1 177 . 1 . 1 28 28 ARG H H 1 8.404 0.003 . 1 . . 20 . A 28 ARG H . 36321 1 178 . 1 . 1 28 28 ARG HA H 1 4.384 0.012 . 1 . . 21 . A 28 ARG HA . 36321 1 179 . 1 . 1 28 28 ARG HB2 H 1 1.766 0.013 . 2 . . 24 . A 28 ARG HB2 . 36321 1 180 . 1 . 1 28 28 ARG HB3 H 1 1.846 0.007 . 2 . . 25 . A 28 ARG HB3 . 36321 1 181 . 1 . 1 28 28 ARG HG2 H 1 1.635 0.021 . 2 . . 23 . A 28 ARG HG2 . 36321 1 182 . 1 . 1 28 28 ARG HG3 H 1 1.603 0.015 . 2 . . 150 . A 28 ARG HG3 . 36321 1 183 . 1 . 1 28 28 ARG HD2 H 1 3.184 0.012 . 2 . . 22 . A 28 ARG HD2 . 36321 1 184 . 1 . 1 28 28 ARG HD3 H 1 3.183 0.012 . 2 . . 152 . A 28 ARG HD3 . 36321 1 185 . 1 . 1 28 28 ARG HE H 1 7.253 0.014 . 1 . . 151 . A 28 ARG HE . 36321 1 186 . 1 . 1 29 29 ILE H H 1 8.279 0.002 . 1 . . 153 . A 29 ILE H . 36321 1 187 . 1 . 1 29 29 ILE HA H 1 4.174 0.010 . 1 . . 154 . A 29 ILE HA . 36321 1 188 . 1 . 1 29 29 ILE HB H 1 1.880 0.015 . 1 . . 155 . A 29 ILE HB . 36321 1 189 . 1 . 1 29 29 ILE HG12 H 1 1.481 0.006 . 2 . . 156 . A 29 ILE HG12 . 36321 1 190 . 1 . 1 29 29 ILE HG13 H 1 1.194 0.004 . 2 . . 157 . A 29 ILE HG13 . 36321 1 191 . 1 . 1 29 29 ILE HG21 H 1 0.923 0.008 . 1 . . 158 . A 29 ILE HG21 . 36321 1 192 . 1 . 1 29 29 ILE HG22 H 1 0.923 0.008 . 1 . . 158 . A 29 ILE HG22 . 36321 1 193 . 1 . 1 29 29 ILE HG23 H 1 0.923 0.008 . 1 . . 158 . A 29 ILE HG23 . 36321 1 194 . 1 . 1 29 29 ILE HD11 H 1 0.865 0.007 . 1 . . 159 . A 29 ILE HD11 . 36321 1 195 . 1 . 1 29 29 ILE HD12 H 1 0.865 0.007 . 1 . . 159 . A 29 ILE HD12 . 36321 1 196 . 1 . 1 29 29 ILE HD13 H 1 0.865 0.007 . 1 . . 159 . A 29 ILE HD13 . 36321 1 197 . 1 . 1 30 30 ARG H H 1 7.983 0.003 . 1 . . 26 . A 30 ARG H . 36321 1 198 . 1 . 1 30 30 ARG HA H 1 4.193 0.004 . 1 . . 27 . A 30 ARG HA . 36321 1 199 . 1 . 1 30 30 ARG HB2 H 1 1.749 0.012 . 2 . . 30 . A 30 ARG HB2 . 36321 1 200 . 1 . 1 30 30 ARG HB3 H 1 1.853 0.015 . 2 . . 31 . A 30 ARG HB3 . 36321 1 201 . 1 . 1 30 30 ARG HG2 H 1 1.595 0.006 . 2 . . 29 . A 30 ARG HG2 . 36321 1 202 . 1 . 1 30 30 ARG HG3 H 1 1.596 0.006 . 2 . . 161 . A 30 ARG HG3 . 36321 1 203 . 1 . 1 30 30 ARG HD2 H 1 3.186 0.012 . 2 . . 28 . A 30 ARG HD2 . 36321 1 204 . 1 . 1 30 30 ARG HD3 H 1 3.185 0.012 . 2 . . 160 . A 30 ARG HD3 . 36321 1 205 . 1 . 1 30 30 ARG HE H 1 7.208 0.028 . 1 . . 162 . A 30 ARG HE . 36321 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 36321 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details 'd8=300.000 ms' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Height Volume ?-? 7.252 1.411 7.09E+03 4.48E+04 bx ?-? 7.346 1.558 4.89E+03 2.25E+04 bx ?-? 7.343 1.626 4.22E+03 2.12E+04 bx ?-? 7.253 1.634 7.04E+03 5.27E+04 bx ?-? 7.249 0.964 5.90E+03 3.64E+04 bx ?-? 4.045 1.096 5.58E+03 3.79E+04 bx ?-? 3.360 4.733 2.16E+04 1.46E+05 bx ?-? 3.339 4.732 2.92E+04 2.06E+05 bx ?-? 3.218 4.740 1.73E+04 1.27E+05 bx ?-? 4.189 3.965 2.78E+04 2.01E+05 bx ?-? 8.061 2.326 2.20E+04 1.69E+05 bx ?-? 8.307 1.548 7.95E+03 5.98E+04 bx R23HA-F22HA 4.331 4.660 9.98E+03 7.13E+04 bx ?-? 8.351 8.071 8.44E+03 6.52E+04 bx ?-? 8.295 8.057 7.14E+04 5.53E+05 bx ?-? 8.279 7.984 4.24E+04 3.25E+05 bx ?-? 8.488 8.052 6.57E+04 4.97E+05 bx ?-? 8.478 8.121 5.56E+04 4.28E+05 bx ?-? 8.441 8.050 8.13E+03 5.43E+04 bx ?-? 8.441 8.135 1.04E+04 8.11E+04 bx ?-? 8.458 8.216 5.23E+04 4.08E+05 bx ?-? 8.427 8.218 1.02E+04 7.40E+04 bx ?-? 8.403 8.279 4.02E+04 3.18E+05 bx ?-? 8.443 8.289 1.78E+04 1.32E+05 bx ?-? 8.472 8.303 1.86E+04 1.40E+05 bx ?-? 8.212 8.460 5.56E+04 4.31E+05 bx ?-? 8.118 8.476 4.25E+04 3.24E+05 bx ?-? 8.050 8.487 6.44E+04 4.95E+05 bx ?-? 8.078 8.491 7.47E+03 5.19E+04 bx ?-? 8.052 8.299 8.87E+04 6.72E+05 bx ?-? 8.281 8.403 2.97E+04 2.38E+05 bx ?-? 8.670 8.475 2.35E+04 1.75E+05 bx ?-? 8.669 8.582 9.55E+03 7.13E+04 bx ?-? 8.473 8.669 2.54E+04 1.68E+05 bx ?-? 8.472 8.604 2.05E+04 1.18E+05 bx ?-? 8.404 8.511 5.01E+04 4.01E+05 bx ?-? 8.512 8.413 4.90E+04 4.10E+05 bx ?-? 8.280 8.146 4.89E+04 3.98E+05 bx ?-? 8.137 8.276 3.84E+04 3.04E+05 bx ?-? 8.211 8.065 1.97E+04 1.61E+05 bx ?-? 8.054 8.189 2.96E+04 1.78E+05 bx ?-? 8.134 7.988 2.77E+04 2.25E+05 bx ?-? 7.985 8.122 1.59E+04 8.87E+04 bx ?-? 8.132 8.079 2.93E+05 2.55E+06 bx ?-? 8.055 8.133 2.25E+05 1.50E+06 bx ?-? 8.054 7.975 7.65E+04 4.78E+05 bx ?-? 8.054 7.915 1.66E+04 9.87E+04 bx ?-? 7.987 7.903 2.20E+04 1.06E+05 bx ?-? 7.918 8.058 6.02E+03 4.06E+04 bx ?-? 7.900 8.047 5.46E+03 3.95E+04 bx ?-? 8.132 7.344 1.10E+04 8.26E+04 bx ?-? 8.077 7.352 5.88E+03 3.08E+04 bx ?-? 7.343 8.130 1.34E+04 9.26E+04 bx ?-? 7.347 8.074 7.36E+03 4.52E+04 bx ; 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 . . 11.5 ppm . . . 4.704 . . 36321 1 2 . . H 1 H . . 12.984 ppm . . . 4.704 . . 36321 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 36321 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details 'd8=300.000 ms' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Height Volume ?-? 4.575 3.036 2.26E+05 1.67E+06 bx ?-? 4.563 3.113 1.06E+05 7.87E+05 bx ?-? 4.584 3.112 1.34E+05 9.94E+05 bx ?-? 4.501 2.977 3.57E+05 2.67E+06 bx ?-? 4.405 4.501 3.88E+04 2.27E+05 bx ?-? 4.391 4.492 4.01E+04 2.08E+05 bx ?-? 4.326 4.422 5.63E+04 2.66E+05 bx ?-? 4.486 4.591 2.34E+04 1.08E+05 bx ?-? 4.469 4.573 1.71E+04 1.10E+05 bx ?-? 4.581 4.476 2.04E+04 1.24E+05 bx ?-? 4.412 4.574 1.68E+04 1.08E+05 bx ?-? 4.390 4.565 1.26E+04 8.96E+04 bx ?-? 4.330 4.098 9.32E+03 7.00E+04 bx ?-? 3.833 3.935 2.01E+04 1.61E+05 bx ?-? 3.929 3.837 6.84E+04 3.49E+05 bx ?-? 3.824 3.698 1.00E+04 8.32E+04 bx ?-? 3.696 3.780 1.03E+04 8.04E+04 bx ?-? 3.522 3.669 8.84E+03 6.03E+04 bx ?-? 3.441 3.314 1.94E+04 1.59E+05 bx ?-? 3.314 3.447 1.71E+04 1.34E+05 bx ?-? 3.334 3.456 1.25E+04 9.67E+04 bx ?-? 3.363 3.461 7.07E+03 5.55E+04 bx ?-? 3.343 3.209 7.17E+05 5.60E+06 bx ?-? 3.311 3.222 1.53E+05 1.26E+06 bx ?-? 3.211 3.354 6.52E+05 5.00E+06 bx ?-? 3.089 3.284 2.07E+04 1.65E+05 bx ?-? 3.277 3.077 2.03E+04 1.69E+05 bx ?-? 2.882 2.956 1.84E+05 1.53E+06 bx ?-? 2.907 2.823 1.21E+05 7.37E+05 bx ?-? 2.788 2.868 1.03E+06 8.05E+06 bx ?-? 2.857 2.782 1.08E+06 8.48E+06 bx ?-? 2.652 2.818 8.85E+03 7.15E+04 bx ?-? 2.388 2.177 1.92E+04 1.52E+05 bx ?-? 2.376 2.095 3.47E+04 2.78E+05 bx ?-? 2.091 2.337 1.90E+05 1.56E+06 bx ?-? 2.030 2.322 1.20E+05 9.86E+05 bx ?-? 1.931 2.251 1.88E+05 1.52E+06 bx ?-? 2.005 2.247 1.72E+05 1.39E+06 bx ?-? 2.239 2.004 1.15E+05 9.40E+05 bx ?-? 2.248 1.925 2.05E+05 1.61E+06 bx ?-? 2.332 1.960 3.21E+05 2.59E+06 bx ?-? 2.079 1.976 6.01E+05 4.92E+06 bx ?-? 1.974 2.081 5.69E+05 4.68E+06 bx ?-? 2.006 2.171 2.47E+04 1.51E+05 bx ?-? 2.080 2.242 2.06E+04 1.45E+05 bx ?-? 2.099 2.182 1.44E+04 9.58E+04 bx ?-? 2.077 2.172 1.53E+04 8.91E+04 bx ?-? 2.330 2.237 4.99E+04 3.26E+05 bx ?-? 2.095 1.885 2.35E+04 1.94E+05 bx ?-? 2.077 1.871 2.85E+04 2.23E+05 bx ?-? 1.963 2.180 1.39E+04 9.11E+04 bx ?-? 1.932 2.171 9.58E+03 6.87E+04 bx ?-? 1.909 2.167 8.42E+03 5.72E+04 bx ?-? 1.685 1.536 2.79E+05 2.40E+06 bx ?-? 1.763 1.553 2.00E+05 1.85E+06 bx ?-? 1.556 1.701 2.77E+05 2.23E+06 bx ?-? 0.803 0.709 4.00E+04 1.66E+05 bx ?-? 3.820 3.779 6.36E+05 5.43E+06 bx ?-? 3.774 3.811 5.99E+05 5.26E+06 bx ?-? 4.257 4.356 4.17E+04 2.61E+05 bx ?-? 4.529 4.630 2.07E+04 1.20E+05 bx ?-? 4.621 4.533 9.82E+03 6.56E+04 bx ?-? 7.633 3.351 4.17E+04 3.32E+05 bx ?-? 7.608 3.319 1.21E+04 9.71E+04 bx ?-? 7.633 3.211 2.10E+04 1.69E+05 bx ?-? 7.341 3.171 2.89E+04 2.38E+05 bx ?-? 7.341 3.106 2.23E+04 1.80E+05 bx ?-? 7.341 3.012 3.69E+04 3.11E+05 bx ?-? 7.261 3.211 1.10E+05 8.66E+05 bx ?-? 7.244 3.172 1.51E+05 1.21E+06 bx ?-? 7.228 3.110 1.36E+05 1.05E+06 bx ?-? 7.229 3.036 1.27E+05 1.03E+06 bx ?-? 7.244 3.003 1.61E+05 1.31E+06 bx ?-? 7.261 3.347 4.76E+04 3.63E+05 bx ?-? 7.299 3.010 1.01E+04 7.67E+04 bx ?-? 7.301 3.161 5.31E+03 4.14E+04 bx ?-? 7.342 0.956 9.61E+03 7.58E+04 bx ?-? 7.231 1.311 1.02E+04 7.25E+04 bx ?-? 7.225 1.303 9.76E+03 7.27E+04 bx ?-? 7.245 1.641 1.65E+04 1.25E+05 bx ?-? 7.302 0.958 4.79E+03 3.38E+04 bx ?-? 7.630 4.008 8.19E+03 6.33E+04 bx ?-? 7.233 4.340 8.22E+03 6.06E+04 bx ?-? 7.634 4.736 3.10E+04 2.40E+05 bx ?-? 7.623 7.731 6.87E+03 3.76E+04 bx ; 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 . . 11.4995 ppm . . . 5.1 . . 36321 2 2 . . H 1 H . . 12.984 ppm . . . 5.1 . . 36321 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 36321 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details 'd8=500.000 ms' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Height Volume G7HN-W6HA 8.051 4.733 6.21E+04 4.72E+05 bx A3HN-G2QA 8.242 4.011 4.16E+04 3.17E+05 bx I4HN-A3HA 8.138 4.322 2.48E+05 1.97E+06 bx C5HN-I4HA 8.279 4.051 1.98E+05 1.44E+06 bx W6HN-C5HA 8.287 4.504 1.74E+05 1.24E+06 bx G7QA-P8HD3 4.006 3.578 9.44E+04 7.64E+05 bx G7QA-P8HD2 4.007 3.527 1.00E+05 7.93E+05 bx C9HN-P8HA 8.472 4.414 2.55E+05 1.86E+06 bx P10HD2-C9QB 3.818 2.915 1.14E+04 8.69E+04 bx P10HD3-C9QB 3.771 2.912 1.43E+04 1.08E+05 bx T11HN-P10HA 8.066 4.482 2.24E+05 1.71E+06 bx A12HN-T11HA 8.134 4.231 3.74E+05 2.82E+06 bx F13HN-A12HA 8.077 4.272 2.14E+05 1.65E+06 bx F13QD-F13HA 7.232 4.579 5.47E+04 3.83E+05 bx F13QD-F13HB2 7.231 3.036 7.35E+04 6.02E+05 bx F13QD-F13HB3 7.231 3.111 7.17E+04 5.71E+05 bx F13QE-F13HA 7.342 4.575 7.84E+03 4.47E+04 bx F13QE-F13HB3 7.343 3.114 1.30E+04 9.29E+04 bx R14HN-F13HA 8.053 4.579 2.44E+05 1.87E+06 bx Q15HN-R14HA 8.303 4.261 3.16E+05 2.37E+06 bx I16HN-Q15HA 8.212 4.333 2.68E+05 2.01E+06 bx G17HN-I16HA 8.457 4.193 2.78E+05 2.14E+06 bx N18HN-G17QA 8.418 3.965 3.48E+05 2.47E+06 bx N18HD21-N18HB3 7.599 2.866 1.34E+04 8.64E+04 bx N18HD21-N18HB2 7.600 2.786 1.26E+04 9.06E+04 bx N18HD22-N18HB3 6.918 2.866 8.21E+03 4.11E+04 bx N18HD22-N18HB2 6.918 2.794 6.53E+03 3.64E+04 bx C19HN-N18HA 8.440 4.757 1.24E+04 8.83E+04 bx G20HN-C19HA 8.489 4.511 1.07E+05 8.45E+05 bx R21HN-G20HA1 8.048 3.937 2.39E+05 1.75E+06 bx F22HN-R21HA 8.125 4.221 2.97E+05 2.34E+06 bx F22QE-F22HB2 7.343 3.005 1.74E+04 1.27E+05 bx F22QE-F22HB3 7.343 3.180 1.52E+04 1.03E+05 bx F22QD-F22HB2 7.246 3.004 1.11E+05 8.61E+05 bx F22QD-R23HD2 7.247 3.170 9.34E+04 7.05E+05 bx F22QD-F22HA 7.248 4.661 6.25E+04 4.69E+05 bx F22HN-F22HA 8.137 4.667 3.45E+05 2.54E+06 bx V24HN-R23HA 8.115 4.332 3.66E+05 2.77E+06 bx R25HN-V24HA 8.477 4.089 4.40E+05 3.30E+06 bx C26HN-R25HA 8.463 4.349 3.38E+05 2.60E+06 bx R28HN-C27HA 8.403 4.538 2.14E+05 1.58E+06 bx C27HN-C26HA 8.512 4.537 3.41E+05 2.41E+06 bx I29HN-R28HA 8.279 4.391 1.19E+05 9.18E+05 bx ?-I29HA 7.982 4.173 1.12E+05 8.76E+05 bx W6HE1-W6HD1 10.104 7.267 1.20E+05 8.08E+05 bx W6HE1-W6HZ2 10.104 7.492 2.19E+04 1.53E+05 bx G17HN-I16QG2 8.457 0.914 3.33E+04 2.40E+05 bx R25HN-V24QQG 8.476 0.955 5.90E+04 4.27E+05 bx I16HN-I16QG2 8.211 0.917 2.22E+04 1.69E+05 bx I16HN-I16QD1 8.210 0.853 6.72E+03 4.75E+04 bx V24HN-V24QQG 8.116 0.960 1.11E+05 8.03E+05 bx I16HN-I16HG13 8.211 1.183 3.40E+04 2.73E+05 bx A12HN-T11QG2 8.134 1.192 2.28E+04 1.33E+05 bx T11HN-T11QG2 8.068 1.192 3.13E+04 2.17E+05 bx A12HN-A12QB 8.134 1.305 1.51E+05 1.08E+06 bx F13HN-A12QB 8.078 1.306 5.61E+04 3.88E+05 bx R23HN-R21QG 8.133 1.415 2.47E+04 1.70E+05 bx R21HN-R21QG 8.049 1.406 4.42E+04 3.44E+05 bx I16HN-I16HG12 8.210 1.476 2.61E+04 2.12E+05 bx R25HN-R25HG3 8.475 1.666 1.93E+04 1.59E+05 bx R25HN-R25HG2 8.476 1.617 1.69E+04 1.31E+05 bx R28HN-R28HG3 8.405 1.599 3.85E+03 3.34E+04 bx R23HN-R23QG 8.137 1.569 3.05E+04 2.47E+05 bx R14HN-R14HG3 8.054 1.553 2.29E+04 1.69E+05 bx R14HN-R14HG2 8.050 1.509 1.48E+04 1.16E+05 bx R21HN-R21QB 8.048 1.635 1.22E+05 1.01E+06 bx F22HN-R21QB 8.129 1.641 4.55E+04 3.60E+05 bx R14HN-R14HB2 8.053 1.686 6.25E+04 5.43E+05 bx R14HN-R14HB3 8.054 1.771 3.70E+04 2.79E+05 bx R30HN-R30HB2 7.985 1.739 9.53E+03 6.21E+04 bx R23HN-R23HB2 8.139 1.711 1.24E+05 9.59E+05 bx F22HN-R23HB3 8.136 1.796 5.03E+04 3.95E+05 bx V24HN-R23HB2 8.119 1.718 2.91E+04 2.38E+05 bx V24HN-R23HB3 8.114 1.785 3.08E+04 2.36E+05 bx Q15HN-R14HB2 8.300 1.691 1.41E+04 1.05E+05 bx Q15HN-R14HB3 8.302 1.770 1.71E+04 1.35E+05 bx R28HN-R28HB2 8.402 1.764 4.45E+04 3.60E+05 bx R25HN-R25HB2 8.476 1.776 9.70E+04 7.47E+05 bx R25HN-R25HB3 8.473 1.848 6.19E+04 5.06E+05 bx G17HN-I16HB 8.459 1.866 4.67E+04 3.79E+05 bx C9HN-P8HB3 8.475 1.929 1.76E+04 1.27E+05 bx R28HN-R28HB3 8.404 1.850 3.16E+04 2.48E+05 bx I29HN-I29HB 8.278 1.882 2.34E+04 1.81E+05 bx I16HN-I16HB 8.212 1.873 8.25E+04 6.45E+05 bx R30HN-R30HB3 7.983 1.863 7.29E+03 5.34E+04 bx T11HN-P10HB3 8.068 1.946 1.26E+04 8.76E+04 bx G7HN-P10QG 8.054 2.038 6.69E+03 3.63E+04 bx T11HN-P10QG 8.068 2.030 8.41E+03 5.23E+04 bx A12HN-P10HB3 8.134 1.950 2.44E+03 4.74E+03 bx I16HN-Q15HB3 8.212 1.965 1.53E+04 1.12E+05 bx Q15HN-Q15HB3 8.302 1.971 8.21E+04 6.48E+05 bx Q15HN-Q15HB2 8.303 2.085 4.18E+04 3.21E+05 bx I16HN-Q15HB2 8.212 2.081 2.06E+04 1.59E+05 bx V24HN-V24HB 8.117 2.063 9.70E+04 7.58E+05 bx R25HN-V24HB 8.475 2.064 3.37E+04 2.54E+05 bx C9HN-P8QG 8.475 1.997 1.10E+04 6.65E+04 bx Q15HN-Q15QG 8.301 2.339 2.22E+04 1.62E+05 bx C9HN-P8HB2 8.470 2.247 1.00E+04 6.53E+04 bx I16HN-Q15QG 8.208 2.337 9.22E+03 6.58E+04 bx T11HN-P10HB2 8.067 2.333 4.63E+03 1.84E+04 bx A12HN-P10HB2 8.134 2.324 2.66E+03 5.02E+03 bx N18HN-N18HB2 8.418 2.790 6.20E+04 4.89E+05 bx N18HN-N18HB3 8.417 2.862 4.77E+04 3.59E+05 bx R28HN-C26QB 8.402 2.921 2.75E+04 2.12E+05 bx C9HN-C9QB 8.468 2.918 1.83E+05 1.29E+06 bx C27HN-C26QB 8.512 2.923 9.73E+04 7.31E+05 bx G20HN-C19QB 8.490 2.983 2.53E+04 1.81E+05 bx C19HN-C19QB 8.441 2.981 8.26E+04 6.02E+05 bx W6HN-W6HB2 8.287 3.209 4.95E+04 3.82E+05 bx W6HN-W6HB3 8.285 3.348 2.09E+04 1.48E+05 bx F22HN-F22HB2 8.129 3.002 1.24E+05 9.50E+05 bx F13HN-F13HB2 8.078 3.039 1.02E+05 7.48E+05 bx F13HN-F13HB3 8.079 3.111 6.84E+04 5.30E+05 bx F22HN-F22HB3 8.130 3.171 7.96E+04 6.17E+05 bx R14HN-F13HB2 8.055 3.033 1.93E+04 1.37E+05 bx R14HN-F13HB3 8.051 3.106 2.53E+04 1.97E+05 bx G7HN-W6HB2 8.053 3.217 5.24E+03 3.32E+04 bx W6HE3-W6HB3 7.630 3.351 2.09E+04 1.58E+05 bx W6HE3-W6HB2 7.632 3.206 5.56E+03 4.71E+04 bx N1HD21-N1HB3 7.702 2.952 -1.22E+04 -9.10E+04 bx N1HD21-N1HB2 7.701 3.017 -1.23E+04 -8.71E+04 bx N1HD22-N1HB3 7.041 2.941 -5.99E+03 -3.86E+04 bx N1HD22-N1HB2 7.041 3.016 -6.38E+03 -4.22E+04 bx G2HN-N1HA 8.665 4.392 -2.06E+04 -1.53E+05 bx G20HN-G20QA 8.488 3.935 2.68E+05 2.01E+06 bx G17HN-G17QA 8.455 3.966 2.80E+05 2.13E+06 bx G2HN-G2QA 8.666 3.994 -8.24E+04 -5.40E+05 bx V24HN-V24HA 8.115 4.090 6.63E+04 5.03E+05 bx I16HN-I16HA 8.208 4.192 7.02E+04 5.32E+05 bx R21HN-R14HA 8.052 4.239 1.28E+05 1.08E+06 bx Q15HN-Q15HA 8.299 4.327 1.01E+05 7.36E+05 bx R28HN-R28HA 8.399 4.390 6.85E+04 5.03E+05 bx W6HN-W6HA 8.283 4.731 2.37E+04 1.65E+05 bx N18HN-N18HA 8.413 4.754 1.73E+04 1.27E+05 bx Q15HN-I16HA 8.286 4.190 1.72E+04 1.19E+05 bx I29HN-I29HA 8.272 4.165 2.19E+04 1.49E+05 bx I4HN-I4HA 8.145 4.063 1.25E+04 7.86E+04 bx W6HE3-W6HA 7.632 4.738 8.42E+03 6.13E+04 bx F22HN-F22QD 8.132 7.243 2.48E+04 1.85E+05 bx F13HN-F13QD 8.077 7.233 6.68E+03 3.51E+04 bx G7HN-W6HH2 8.052 7.229 4.56E+03 2.72E+04 bx C5HN-W6HD1 8.284 7.264 7.91E+03 3.85E+04 bx G20HN-R21HN 8.488 8.050 4.42E+04 3.35E+05 bx R25HN-F22HN 8.478 8.123 4.40E+04 3.39E+05 bx C19HN-R21HN 8.444 8.049 1.06E+04 7.95E+04 bx W6HN-G7HN 8.296 8.055 6.44E+04 5.14E+05 bx I29HN-R30HN 8.286 7.985 2.92E+04 2.21E+05 bx G17HN-I16HN 8.459 8.217 4.93E+04 3.80E+05 bx R28HN-I29HN 8.402 8.279 4.59E+04 3.51E+05 bx I16HN-G17HN 8.212 8.459 4.76E+04 3.68E+05 bx F22HN-R25HN 8.116 8.479 3.86E+04 2.90E+05 bx R21HN-G20HN 8.048 8.489 5.01E+04 3.83E+05 bx G7HN-W6HN 8.053 8.296 5.89E+04 4.45E+05 bx R30HN-I29HN 7.985 8.280 2.99E+04 2.18E+05 bx I4HN-C5HN 8.133 8.295 2.63E+04 1.58E+05 bx W6HZ2-W6HE1 7.488 10.107 2.37E+04 1.80E+05 bx W6HD1-W6HE1 7.265 10.107 1.56E+05 1.08E+06 bx A12HN-T11HN 8.134 8.063 3.39E+05 2.32E+06 bx T11HN-A12HN 8.056 8.130 1.90E+05 1.29E+06 bx Q15HN-I16HN 8.299 8.221 1.15E+05 9.07E+05 bx I16HN-Q15HN 8.217 8.290 8.02E+04 5.50E+05 bx ?-? 8.149 8.223 6.45E+04 4.01E+05 bx N1HD21-N1HD22 7.701 7.043 1.41E+06 1.00E+07 bx N18HD21-N18HD22 7.600 6.919 2.60E+06 1.78E+07 bx Q15HE21-Q15HE22 7.506 6.863 1.98E+06 1.37E+07 bx W6HE3-W6HZ3 7.637 7.155 3.72E+05 2.23E+06 bx W6HZ2-W6HH2 7.482 7.235 2.94E+05 2.00E+06 bx W6HD1-C5HN 7.266 8.286 1.16E+04 7.96E+04 bx F22QD-F22HN 7.248 8.128 3.74E+04 2.80E+05 bx W6HH2-T11HN 7.233 8.066 2.06E+04 1.47E+05 bx N1HD22-N1HD21 7.042 7.703 1.44E+06 1.03E+07 bx N18HD22-N18HD21 6.917 7.603 2.74E+06 1.87E+07 bx Q15HE22-Q15HE21 6.862 7.509 1.96E+06 1.38E+07 bx W6HZ3-W6HE3 7.150 7.636 2.48E+05 1.65E+06 bx W6HH2-W6HZ2 7.246 7.487 1.48E+05 1.14E+06 bx F22QD-F22QE 7.246 7.349 1.81E+06 1.36E+07 bx F13QD-F13QE 7.232 7.347 9.69E+05 6.93E+06 bx F13QE-F13QD 7.344 7.243 2.69E+06 1.95E+07 bx F22HZ-F22QD 7.304 7.254 4.01E+05 2.85E+06 bx W6HH2-W6HZ3 7.233 7.155 5.78E+05 4.32E+06 bx W6HZ3-W6HH2 7.157 7.232 4.87E+05 3.68E+06 bx F13HZ-F13QE 7.307 7.346 3.20E+06 2.48E+07 bx F13QE-F13HZ 7.344 7.306 3.09E+06 2.66E+07 bx W6HD1-W6HB3 7.265 3.350 2.10E+04 1.49E+05 bx W6HD1-W6HB2 7.266 3.214 5.62E+04 4.23E+05 bx ?-? 7.177 3.177 6.53E+04 4.78E+05 bx R14HE-R14QD 7.145 3.148 4.44E+04 3.28E+05 bx R21HE-R21QD 7.096 3.092 4.42E+04 3.12E+05 bx W6HD1-C5QB 7.262 2.827 9.41E+03 6.48E+04 bx R30HE-R30QG 7.202 1.595 -2.27E+04 -1.68E+05 bx W6HH2-A12QB 7.234 1.317 5.32E+03 2.65E+04 bx I4HA-I4QG2 4.047 0.620 1.46E+04 1.02E+05 bx I16HA-I16QD1 4.189 0.855 2.33E+04 1.71E+05 bx I16HA-I16QG2 4.190 0.918 8.80E+04 6.74E+05 bx V24HA-V24QQG 4.086 0.957 1.48E+05 1.07E+06 bx G17QA-I16QG2 3.966 0.916 1.41E+04 9.36E+04 bx R23HA-V24QQG 4.336 0.962 9.75E+03 7.04E+04 bx I29HA-I29QG2 4.168 0.927 2.65E+04 2.16E+05 bx T11HA-T11QG2 4.228 1.197 1.14E+05 8.38E+05 bx T11HB-T11QG2 4.195 1.194 1.69E+05 1.29E+06 bx R14HA-A12QB 4.266 1.307 1.37E+05 9.99E+05 bx R21HA-R21QG 4.223 1.408 3.63E+04 2.83E+05 bx I16HA-I16HG12 4.191 1.476 1.77E+04 1.31E+05 bx R14HA-R14HG2 4.256 1.525 2.45E+04 1.96E+05 bx R23HA-R23QG 4.334 1.565 2.78E+04 2.26E+05 bx R21HA-R21QB 4.223 1.645 1.44E+05 1.11E+06 bx ?-? 4.330 1.717 5.30E+04 4.12E+05 bx ?-? 4.339 1.786 6.98E+04 5.53E+05 bx R14HA-R14HB3 4.256 1.765 5.60E+04 4.45E+05 bx ?-? 4.346 1.850 3.93E+04 3.17E+05 bx Q15HA-Q15HB3 4.330 1.972 1.71E+04 1.51E+05 bx A3HA-A3QB 4.314 1.350 1.30E+05 8.07E+05 bx P10HD2-P10QG 3.822 2.034 4.52E+04 3.77E+05 bx P10HD3-P10QG 3.772 2.032 5.36E+04 3.95E+05 bx P10HD2-P10HB2 3.821 2.330 7.91E+03 6.03E+04 bx V24HA-V24HB 4.089 2.067 7.25E+04 5.60E+05 bx Q15HA-Q15HB2 4.329 2.085 7.26E+04 5.46E+05 bx Q15HA-Q15QG 4.337 2.338 2.26E+04 1.68E+05 bx P8HA-P8HB2 4.418 2.260 4.10E+04 2.97E+05 bx P10HA-P10HB2 4.479 2.323 6.11E+04 4.13E+05 bx I4HA-I4HB 4.042 1.715 1.39E+04 1.05E+05 bx P10HD2-P10HD3 3.820 3.778 7.23E+05 5.71E+06 bx P10HD3-P10HD2 3.774 3.820 7.09E+05 5.76E+06 bx G20QA-R21HN 3.931 8.050 2.55E+05 1.79E+06 bx G7QA-G7HN 4.008 8.055 8.24E+04 6.11E+05 bx I29HA-R30HN 4.168 7.985 1.24E+05 8.95E+05 bx T11HB-T11HN 4.202 8.064 5.44E+04 4.22E+05 bx T11HA-R21HN 4.230 8.065 1.44E+05 1.16E+06 bx A12HA-F13HN 4.269 8.076 1.85E+05 1.38E+06 bx A12HA-A12HN 4.271 8.133 6.20E+04 4.91E+05 bx T11HA-F22HN 4.228 8.130 3.53E+05 2.62E+06 bx A3HA-F22HN 4.329 8.128 2.85E+05 2.22E+06 bx V24HA-V24HN 4.085 8.118 6.86E+04 5.23E+05 bx Q15HA-I16HN 4.330 8.216 1.62E+05 1.30E+06 bx I16HA-I16HN 4.192 8.209 6.80E+04 5.22E+05 bx R14HA-Q15HN 4.256 8.304 2.42E+05 1.79E+06 bx Q15HA-Q15HN 4.334 8.299 5.50E+04 4.20E+05 bx R28HA-I29HN 4.386 8.279 5.93E+04 4.31E+05 bx I4HA-C5HN 4.048 8.280 1.82E+05 1.32E+06 bx P8HA-C9HN 4.409 8.473 9.54E+04 6.68E+05 bx R25HA-C26HN 4.347 8.465 2.14E+05 1.58E+06 bx V24HA-R25HN 4.086 8.478 4.74E+05 3.33E+06 bx I16HA-G17HN 4.190 8.459 3.06E+05 2.26E+06 bx G20QA-G20HN 3.932 8.490 2.68E+05 1.93E+06 bx G17QA-G17HN 3.965 8.454 2.72E+05 2.21E+06 bx G17QA-N18HN 3.963 8.428 2.83E+05 2.25E+06 bx C27HA-C27HN 4.536 8.518 2.56E+04 1.77E+05 bx G2QA-G2HN 4.006 8.667 -1.83E+04 -1.20E+05 bx G20QA-F22HN 3.931 8.131 1.51E+04 8.87E+04 bx I4HA-I4HN 4.041 8.139 1.52E+04 1.10E+05 bx W6HB3-W6HN 3.340 8.290 3.16E+04 2.27E+05 bx W6HB2-W6HN 3.224 8.286 2.04E+04 1.38E+05 bx F22HB3-F22HN 3.161 8.132 7.90E+04 5.84E+05 bx F13HB3-F13HN 3.106 8.079 6.86E+04 5.47E+05 bx F13HB2-F13HN 3.042 8.080 6.68E+04 5.06E+05 bx F22HB2-F22HN 3.006 8.130 8.11E+04 5.95E+05 bx C5QB-C5HN 2.824 8.287 5.12E+04 3.69E+05 bx C19QB-C19HN 2.982 8.441 6.81E+04 5.13E+05 bx C19QB-G20HN 2.982 8.486 2.31E+04 1.72E+05 bx C9QB-C9HN 2.917 8.467 1.45E+05 1.07E+06 bx C27QB-C27HN 2.922 8.508 6.19E+04 4.77E+05 bx N18HB3-N18HN 2.856 8.424 4.82E+04 3.54E+05 bx N18HB2-N18HN 2.792 8.423 4.87E+04 3.61E+05 bx N1HB2-N1HD21 3.006 7.703 -1.21E+04 -9.15E+04 bx N1HB3-N1HD21 2.958 7.699 -8.22E+03 -5.65E+04 bx W6HB3-W6HE3 3.353 7.631 8.15E+03 5.39E+04 bx N18HB3-N18HD21 2.856 7.605 4.95E+03 3.03E+04 bx N18HB2-N18HD21 2.791 7.606 1.00E+04 7.45E+04 bx W6HB3-W6HD1 3.342 7.269 1.14E+04 8.00E+04 bx F22HB3-F22QD 3.161 7.248 5.52E+04 3.94E+05 bx F13HB3-F13QD 3.105 7.229 4.94E+04 3.59E+05 bx F22HB2-F22QD 3.008 7.244 5.26E+04 3.95E+05 bx F13HB2-F13QD 3.039 7.230 4.26E+04 3.14E+05 bx R14QD-R14HE 3.148 7.153 1.67E+04 1.21E+05 bx R21QD-R21HE 3.095 7.107 2.15E+04 1.48E+05 bx N18HB2-N18HD22 2.791 6.917 4.13E+03 2.94E+04 bx F22HB3-F22HA 3.160 4.667 6.82E+04 5.25E+05 bx F22HB2-F22HA 3.005 4.662 4.16E+04 3.37E+05 bx F13HB3-F13HA 3.113 4.578 1.32E+05 8.36E+05 bx C26QB-C26HA 2.912 4.536 7.96E+04 5.91E+05 bx C19QB-C19HA 2.983 4.511 9.47E+04 6.72E+05 bx C5QB-C5HA 2.810 4.503 3.26E+04 2.13E+05 bx N1HB2-N1HA 3.020 4.389 1.04E+05 5.30E+05 bx C19QB-G20QA 2.984 3.941 7.61E+03 5.04E+04 bx C9QB-P10HD3 2.916 3.782 1.94E+04 1.39E+05 bx P8HD3-G7QA 3.573 4.009 1.14E+05 9.28E+05 bx P8HD2-G7QA 3.527 4.011 1.11E+05 8.86E+05 bx P8HD2-P8HD3 3.528 3.570 9.79E+05 7.88E+06 bx P8HD3-P8HD2 3.570 3.540 9.53E+05 8.14E+06 bx W6HB2-W6HB3 3.218 3.346 7.43E+05 5.96E+06 bx W6HB3-W6HB2 3.342 3.212 8.51E+05 6.64E+06 bx F22HB2-F22HB3 3.002 3.171 1.11E+06 8.32E+06 bx F22HB3-F22HB2 3.164 3.001 1.10E+06 8.57E+06 bx F13HB3-F13HB2 3.107 3.039 1.28E+06 9.64E+06 bx F13HB2-F13HB3 3.039 3.110 1.20E+06 9.32E+06 bx N1HB3-N1HB2 2.950 3.016 2.25E+06 1.69E+07 bx N1HB2-N1HB3 3.011 2.954 2.40E+06 1.92E+07 bx N18HB2-N18HB3 2.785 2.866 2.07E+06 1.48E+07 bx N18HB3-N18HB2 2.862 2.784 2.16E+06 1.53E+07 bx P8HD3-P8QG 3.575 2.003 1.22E+05 9.22E+05 bx P8HD2-P8QG 3.527 2.002 1.22E+05 9.38E+05 bx R28QD-R28HG2 3.191 1.640 6.59E+04 5.10E+05 bx R28QD-R28HG3 3.194 1.592 1.09E+05 8.14E+05 bx R23QD-R23QG 3.166 1.561 8.70E+04 7.04E+05 bx R14QD-R14QG 3.146 1.533 6.16E+04 5.48E+05 bx R21QD-R21QG 3.094 1.412 5.79E+04 4.48E+05 bx R21QD-R21QB 3.092 1.637 3.53E+04 2.72E+05 bx P8HD3-P8HB2 3.571 2.253 6.81E+03 4.58E+04 bx P8HD2-P8HB2 3.527 2.253 1.15E+04 8.55E+04 bx ?-? 3.163 1.781 2.33E+04 1.79E+05 bx R14QD-R14HB3 3.142 1.770 2.34E+04 1.84E+05 bx R14QD-R14HB2 3.147 1.688 1.56E+04 1.25E+05 bx R23QD-R23HB2 3.166 1.713 1.56E+04 1.19E+05 bx R30QD-T11QG2 3.203 1.198 2.87E+04 2.03E+05 bx Q15QG-Q15HN 2.335 8.308 2.44E+04 1.81E+05 bx V24HB-R25HN 2.065 8.476 2.33E+04 1.77E+05 bx P8HB2-C9HN 2.243 8.477 3.77E+03 2.28E+04 bx Q15QG-I16HN 2.340 8.217 5.53E+03 2.60E+04 bx V24HB-V24HN 2.060 8.120 6.46E+04 4.83E+05 bx Q15HB2-I16HN 2.076 8.219 1.06E+04 8.67E+04 bx Q15HB2-Q15HN 2.078 8.303 3.42E+04 2.63E+05 bx Q15HB3-Q15HN 1.967 8.306 4.58E+04 3.46E+05 bx Q15HB3-I16HN 1.970 8.215 1.04E+04 8.09E+04 bx P10QG-T11HN 2.025 8.072 1.03E+04 7.60E+04 bx P10HB3-T11HN 1.954 8.071 1.10E+04 8.65E+04 bx I16HB-I16HN 1.872 8.217 5.97E+04 4.52E+05 bx I29HB-I29HN 1.878 8.277 2.98E+04 2.10E+05 bx R28HB3-R28HN 1.851 8.404 2.30E+04 1.66E+05 bx R25HB3-R25HN 1.846 8.470 4.54E+04 3.56E+05 bx P8HB3-C9HN 1.924 8.473 8.98E+03 6.42E+04 bx R25HB2-R25HN 1.775 8.474 5.39E+04 4.11E+05 bx R28HB2-R28HN 1.768 8.410 2.77E+04 2.04E+05 bx R25HG3-R25HN 1.656 8.475 1.23E+04 9.35E+04 bx R25HG2-R25HN 1.611 8.478 1.52E+04 1.17E+05 bx R28HG2-R28HN 1.637 8.402 5.20E+03 3.76E+04 bx R14HB2-Q15HN 1.690 8.302 1.10E+04 8.49E+04 bx R14HB3-Q15HN 1.765 8.298 1.36E+04 1.11E+05 bx R23HB3-R23HN 1.786 8.133 4.88E+04 3.81E+05 bx R14HB3-R14HN 1.761 8.056 3.22E+04 2.46E+05 bx R30HB3-R30HN 1.867 7.981 7.43E+03 5.10E+04 bx R30HB2-R30HN 1.743 7.977 5.17E+03 3.84E+04 bx R23HB2-R23HN 1.714 8.138 8.32E+04 6.44E+05 bx R14HB2-R14HN 1.676 8.058 3.71E+04 2.80E+05 bx R21QB-R21HN 1.634 8.051 8.43E+04 6.26E+05 bx R21QB-F22HN 1.636 8.129 2.77E+04 2.19E+05 bx ?-? 1.592 8.128 2.19E+04 1.66E+05 bx R23QG-R23HN 1.560 8.134 2.33E+04 1.86E+05 bx R14HG2-R14HN 1.511 8.057 1.56E+04 1.17E+05 bx R14HG3-R14HN 1.543 8.055 1.62E+04 1.33E+05 bx I16HG12-I16HN 1.464 8.212 2.00E+04 1.50E+05 bx R21QG-F22HN 1.410 8.130 1.73E+04 1.31E+05 bx R21QG-R21HN 1.413 8.051 3.73E+04 2.76E+05 bx R14QG-Q15HN 1.532 8.310 5.88E+03 4.41E+04 bx A12QB-A12HN 1.304 8.133 1.32E+05 8.93E+05 bx A12QB-F13HN 1.308 8.077 7.12E+04 5.01E+05 bx T11QG2-T11HN 1.194 8.066 4.49E+04 3.12E+05 bx T11QG2-A12HN 1.193 8.130 1.82E+04 9.29E+04 bx V24QQG-V24HN 0.963 8.122 1.01E+05 7.23E+05 bx V24QQG-R25HN 0.952 8.476 4.62E+04 3.20E+05 bx I16QG2-G17HN 0.920 8.454 2.38E+04 1.31E+05 bx R30QG-R30HE 1.592 7.205 -7.48E+03 -4.92E+04 bx P10HB2-P10HA 2.322 4.484 6.23E+04 4.65E+05 bx P8HB2-P8HA 2.253 4.414 4.75E+04 3.55E+05 bx Q15QG-Q15HA 2.343 4.340 2.38E+04 1.73E+05 bx P10QG-P10HA 2.029 4.482 1.83E+04 1.42E+05 bx V24HB-R23HA 2.076 4.332 5.80E+04 4.36E+05 bx Q15HB3-Q15HA 1.970 4.331 3.29E+04 2.64E+05 bx P8QG-P8HA 2.001 4.416 2.55E+04 1.82E+05 bx P10HB3-P10HA 1.952 4.486 1.36E+04 1.09E+05 bx P8HB3-P8HA 1.917 4.415 2.32E+04 1.70E+05 bx Q15HB2-F13HA 2.088 4.574 3.85E+03 2.42E+04 bx R28HB3-R25HA 1.844 4.349 3.56E+04 2.71E+05 bx ?-? 1.782 4.339 7.93E+04 6.07E+05 bx ?-? 1.771 4.358 2.80E+04 2.69E+05 bx R28HB3-R28HA 1.851 4.376 2.31E+04 2.08E+05 bx R23HB2-R23HA 1.715 4.334 5.56E+04 4.22E+05 bx R23QG-R23HA 1.563 4.334 2.48E+04 1.84E+05 bx ?-? 1.594 4.338 2.38E+04 1.86E+05 bx R25HG3-R25HA 1.653 4.343 1.60E+04 1.28E+05 bx R14HB3-R14HA 1.763 4.262 4.64E+04 3.57E+05 bx R14HB2-R14HA 1.687 4.260 4.81E+04 3.79E+05 bx R21QB-R21HA 1.637 4.225 9.95E+04 7.43E+05 bx I29HB-R30HA 1.880 4.197 4.59E+04 3.34E+05 bx ?-I29HA 1.849 4.168 2.23E+04 1.64E+05 bx V24HB-V24HA 2.057 4.089 3.92E+04 2.99E+05 bx P8QG-G7QA 2.003 4.012 7.29E+03 5.22E+04 bx I4HB-I4HA 1.718 4.052 1.28E+04 8.94E+04 bx R14HG3-R14HA 1.541 4.263 2.51E+04 1.90E+05 bx R14HG2-R14HA 1.515 4.258 1.97E+04 1.55E+05 bx R21QG-R21HA 1.409 4.224 3.51E+04 2.52E+05 bx I16HG12-I16HA 1.483 4.196 7.52E+03 5.45E+04 bx A12QB-R14HA 1.308 4.275 1.75E+05 1.26E+06 bx T11QG2-T11HA 1.196 4.218 1.46E+05 1.17E+06 bx T11QG2-T11HB 1.193 4.197 1.52E+05 1.25E+06 bx V24QQG-V24HA 0.954 4.088 7.70E+04 6.29E+05 bx I16QG2-I16HA 0.919 4.198 6.55E+04 4.39E+05 bx I16QD1-I16HA 0.857 4.198 1.29E+04 9.07E+04 bx I4QG2-I4HA 0.619 4.051 9.00E+03 4.80E+04 bx A3QB-A3HA 1.351 4.322 1.67E+05 9.43E+05 bx P10QG-P10HD2 2.036 3.824 6.00E+04 4.73E+05 bx P10QG-P10HD3 2.026 3.773 6.63E+04 5.11E+05 bx P10HB3-P10HD2 1.951 3.824 1.74E+04 1.38E+05 bx P10HB3-P10HD3 1.950 3.773 2.26E+04 1.82E+05 bx P10HB2-P10HD2 2.322 3.826 9.01E+03 6.83E+04 bx P8HB2-P8HD2 2.248 3.528 1.31E+04 9.81E+04 bx P8QG-P8HD3 1.998 3.576 1.15E+05 9.19E+05 bx P8QG-P8HD2 1.999 3.528 1.38E+05 1.08E+06 bx P8HB3-P8HD3 1.930 3.579 3.02E+04 2.35E+05 bx P8HB3-P8HD2 1.931 3.534 2.91E+04 2.44E+05 bx P8HB2-P8HD3 2.248 3.569 1.36E+03 2.02E+04 bx R25HB3-R23QD 1.849 3.173 5.32E+03 3.17E+04 bx ?-? 1.781 3.174 3.48E+04 2.79E+05 bx ?-? 1.701 3.161 2.50E+04 1.96E+05 bx R14HB2-R14QD 1.694 3.154 2.97E+04 2.21E+05 bx ?-? 1.647 3.186 5.66E+04 4.33E+05 bx R21QB-R21QD 1.635 3.095 3.98E+04 3.09E+05 bx R14HG2-R14QD 1.515 3.145 3.92E+04 3.22E+05 bx ?-? 1.587 3.184 1.28E+05 9.36E+05 bx R14HG3-R14QD 1.544 3.151 8.40E+04 6.73E+05 bx V24QQG-V24HB 0.963 2.064 3.25E+05 2.31E+06 bx I16QG2-I16HB 0.909 1.871 8.00E+04 6.43E+05 bx I16QD1-I16HB 0.855 1.868 2.00E+04 1.42E+05 bx I4QG2-I4HB 0.624 1.718 1.38E+05 9.86E+05 bx I4HG13-I4HB 1.092 1.710 2.78E+04 2.11E+05 bx I16HG12-I16HB 1.469 1.875 3.77E+04 2.76E+05 bx I29QD1-I29HG12 0.857 1.480 3.02E+05 2.22E+06 bx I16QG2-I16HG12 0.916 1.484 2.18E+04 1.51E+05 bx I16QD1-I16HG12 0.850 1.459 1.61E+05 1.30E+06 bx I4QD1-I4HG12 0.798 1.416 1.14E+05 8.44E+05 bx I4QG2-I4HG13 0.620 1.110 8.83E+03 4.83E+04 bx I4QG2-I4QD1 0.617 0.792 2.23E+04 1.65E+05 bx I16QG2-I16HG13 0.918 1.188 6.04E+04 4.72E+05 bx I29QD1-I29HG13 0.868 1.192 2.88E+05 2.21E+06 bx I16QD1-I16HG13 0.861 1.166 1.29E+05 1.02E+06 bx I4QD1-I4HG13 0.811 1.104 2.30E+05 1.81E+06 bx P10QG-P10HB2 2.032 2.318 9.97E+04 8.02E+05 bx P8QG-P8HB2 2.007 2.249 2.03E+05 1.61E+06 bx Q15HB2-Q15QG 2.090 2.340 2.25E+05 1.78E+06 bx Q15HB3-Q15QG 1.968 2.327 1.41E+05 1.14E+06 bx P10HB3-P10HB2 1.937 2.322 1.42E+05 1.18E+06 bx P8HB3-P8HB2 1.931 2.252 1.66E+05 1.29E+06 bx Q15QG-Q15HB2 2.335 2.086 4.18E+05 3.17E+06 bx Q15QG-Q15HB3 2.337 1.966 2.14E+05 1.61E+06 bx P10HB2-P10HB3 2.324 1.952 1.43E+05 1.15E+06 bx P8HB2-P8HB3 2.246 1.926 1.46E+05 1.15E+06 bx P8HB2-P8QG 2.239 2.004 1.33E+05 1.05E+06 bx Q15HB2-Q15HB3 2.078 1.973 8.81E+05 6.96E+06 bx Q15HB3-Q15HB2 1.971 2.082 8.79E+05 6.94E+06 bx ?-? 1.655 1.851 3.58E+05 2.86E+06 bx ?-? 1.841 1.651 4.63E+05 3.87E+06 bx ?-? 1.836 1.609 3.55E+05 2.99E+06 bx ?-? 1.599 1.833 3.29E+05 2.67E+06 bx R21QG-R21QB 1.415 1.637 4.99E+05 4.00E+06 bx R14HG2-R14HB2 1.522 1.682 1.98E+05 1.56E+06 bx R14QG-R14HB2 1.555 1.703 3.37E+05 2.66E+06 bx ?-? 1.596 1.740 8.25E+05 7.04E+06 bx ?-? 1.597 1.762 7.35E+05 6.27E+06 bx ?-? 1.844 1.768 1.64E+06 1.36E+07 bx ?-? 1.768 1.851 1.53E+06 1.23E+07 bx ?-? 1.703 1.772 1.06E+06 9.07E+06 bx R30HB2-R30QG 1.742 1.594 7.13E+05 5.71E+06 bx R14HB3-R14HB2 1.763 1.688 8.51E+05 7.44E+06 bx I16HG13-I16HG12 1.195 1.472 3.35E+05 2.61E+06 bx R21QB-R21QG 1.628 1.412 5.14E+05 3.98E+06 bx I16HG12-I16HG13 1.465 1.188 4.38E+05 3.51E+06 bx I29HG12-I29QD1 1.487 0.866 1.90E+05 1.38E+06 bx I16HG13-I16QD1 1.194 0.874 1.29E+05 1.00E+06 bx V24HB-V24QQG 2.055 0.958 2.16E+05 1.61E+06 bx I4HG13-I4HG12 1.111 1.417 1.02E+05 8.08E+05 bx I4HG12-I4HG13 1.403 1.105 1.13E+05 9.16E+05 bx I16HG12-I16QG2 1.472 0.918 1.45E+04 1.22E+05 bx I29HB-I29QG2 1.889 0.922 3.86E+04 3.05E+05 bx I16HB-I16QG2 1.862 0.917 5.47E+04 4.26E+05 bx I16HB-I16QD1 1.869 0.853 2.90E+04 2.08E+05 bx I4HB-I4QG2 1.701 0.622 5.97E+04 4.41E+05 bx I4HG13-I4QD1 1.093 0.810 1.03E+05 8.02E+05 bx I4HG12-I4QG2 1.411 0.623 5.98E+03 4.05E+04 bx I4HG13-I4QG2 1.103 0.626 5.83E+03 4.47E+04 bx I4QD1-I4QG2 0.800 0.623 1.40E+04 1.03E+05 bx R21QG-R21QD 1.406 3.088 6.13E+04 4.55E+05 bx V24HA-R23HA 4.089 4.334 2.76E+04 2.17E+05 bx G2HN-N1HB2 8.663 3.013 -1.12E+04 -8.01E+04 bx G2HN-N1HB3 8.665 2.940 -5.64E+03 -3.38E+04 bx P10HB3-A12HN 1.950 8.133 5.30E+03 3.86E+04 bx C26HN-V24HB 8.464 2.068 1.90E+04 1.45E+05 bx C19HN-N18HB2 8.438 2.786 1.87E+04 1.50E+05 bx C26QB-C26HN 2.922 8.404 2.24E+04 1.37E+05 bx R28HA-R28HN 4.394 8.407 2.10E+04 1.53E+05 bx I29HA-I29HN 4.170 8.278 2.55E+04 1.77E+05 bx I16HA-Q15HN 4.193 8.302 9.67E+03 7.01E+04 bx ?-? 3.172 7.174 3.05E+04 1.95E+05 bx R30HA-R30HN 4.193 7.980 2.56E+04 2.08E+05 bx F22HN-G20QA 8.126 3.940 7.70E+03 5.01E+04 bx C5HN-C5QB 8.281 2.828 4.09E+04 3.08E+05 bx W6HB2-W6HA 3.218 4.743 1.65E+04 1.11E+05 bx W6HB3-W6HA 3.336 4.741 1.49E+04 1.24E+05 bx C19QB-F22HA 2.988 4.660 2.35E+04 2.02E+05 bx I16HB-G17HN 1.870 8.458 2.83E+04 2.33E+05 bx ?-? 4.391 1.863 1.79E+04 9.71E+04 bx P10HD2-P10HB3 3.822 1.951 8.72E+03 7.44E+04 bx P10HD3-P10HB3 3.771 1.952 1.31E+04 1.10E+05 bx P8HD3-P8HB3 3.569 1.931 2.26E+04 1.76E+05 bx P8HD2-P8HB3 3.521 1.936 2.37E+04 1.87E+05 bx ?-? 4.335 3.177 6.81E+03 5.07E+04 bx I16HB-I16HG12 1.869 1.474 6.10E+04 4.68E+05 bx I4HB-I4HG13 1.719 1.110 3.60E+04 2.80E+05 bx ?-? 1.904 1.489 9.53E+03 6.67E+04 bx ?-? 1.871 1.201 2.16E+04 1.76E+05 bx ?-? 3.338 8.051 6.44E+03 4.04E+04 bx ?-? 0.871 1.114 3.75E+04 2.40E+05 bx ; 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 . . 11.4995 ppm . . . 4.704 . . 36321 3 2 . . H 1 H . . 12.984 ppm . . . 4.704 . . 36321 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 36321 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details 'd8=500.000 ms' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Height Volume ?-? 7.340 4.657 5.92E+03 3.74E+04 bx ?-? 7.338 4.578 6.31E+03 3.97E+04 bx ?-? 7.227 4.578 4.45E+04 3.53E+05 bx ?-? 7.245 4.662 5.73E+04 4.52E+05 bx ?-? 4.049 1.107 1.11E+04 8.41E+04 bx ?-? 7.338 1.624 7.17E+03 4.77E+04 bx ?-? 4.386 1.609 1.68E+04 1.30E+05 bx ?-? 4.390 1.766 5.16E+04 3.90E+05 bx ?-? 4.385 1.852 6.36E+04 4.89E+05 bx ?-? 4.411 1.922 4.04E+04 3.31E+05 bx ?-? 4.412 2.004 2.31E+04 1.81E+05 bx ?-? 4.476 1.948 9.88E+04 7.37E+05 bx ?-? 4.480 2.029 3.97E+04 2.74E+05 bx ?-? 4.328 1.971 3.86E+02 8.56E+04 bx ?-? 4.329 2.085 1.39E+05 1.06E+06 bx ?-? 4.089 2.067 9.30E+04 7.02E+05 bx ?-? 4.406 2.252 9.03E+04 7.39E+05 bx ?-? 4.486 2.327 9.55E+04 7.70E+05 bx ?-? 4.466 2.322 8.97E+04 7.26E+05 bx ?-? 4.331 2.331 3.82E+04 3.14E+05 bx ?-? 4.565 2.379 1.64E+04 1.27E+05 bx ?-? 4.089 0.957 1.54E+05 1.19E+06 bx ?-? 4.226 1.196 1.64E+05 1.25E+06 bx ?-? 4.195 1.194 1.45E+05 1.17E+06 bx ?-? 4.220 1.412 6.15E+04 4.75E+05 bx ?-? 4.196 1.479 2.37E+04 1.76E+05 bx ?-? 3.821 1.957 1.86E+04 1.52E+05 bx ?-? 3.773 1.952 2.57E+04 2.06E+05 bx ?-? 4.166 1.886 6.66E+04 4.78E+05 bx ?-? 4.187 1.880 9.98E+04 7.31E+05 bx ?-? 4.199 1.854 9.87E+04 6.93E+05 bx ?-? 4.496 2.831 1.94E+05 1.44E+06 bx ?-? 4.664 3.006 7.00E+04 5.52E+05 bx ?-? 4.660 3.173 1.01E+05 8.03E+05 bx ?-? 3.822 4.782 1.13E+05 9.29E+05 bx ?-? 3.773 4.780 8.88E+04 7.24E+05 bx ?-? 2.905 4.777 8.14E+04 6.48E+05 bx ?-? 2.857 4.757 5.77E+04 4.45E+05 bx ?-? 2.786 4.758 5.44E+04 4.07E+05 bx ?-? 3.165 4.334 1.37E+04 1.03E+05 bx ?-? 3.137 4.252 1.06E+04 8.23E+04 bx ?-? 3.084 4.221 8.59E+03 6.33E+04 bx ?-? 3.771 2.328 9.84E+03 7.61E+04 bx ?-? 3.184 1.853 1.98E+04 1.54E+05 bx ?-? 2.028 4.772 5.22E+03 4.83E+04 bx ?-? 2.329 4.327 3.32E+04 2.62E+05 bx ?-? 0.617 1.417 1.92E+04 1.52E+05 bx ?-? 4.090 4.343 9.64E+03 7.61E+04 bx ?-? 4.264 4.574 7.32E+03 4.21E+04 bx ?-? 3.945 4.763 9.28E+03 5.53E+04 bx ?-? 3.933 4.759 1.08E+04 6.74E+04 bx P10HD2-P10HA 3.818 4.484 7.56E+03 5.52E+04 bx P10HD3-P10HA 3.775 4.484 4.55E+03 3.40E+04 bx ?-? 3.926 4.504 8.12E+03 4.88E+04 bx P8HD2-P8HA 3.518 4.419 3.38E+03 2.27E+04 bx P8HD3-P8HA 3.571 4.414 3.81E+03 3.00E+04 bx ?-? 3.654 4.237 5.98E+03 4.07E+04 bx ?-? 3.633 4.229 3.78E+03 2.33E+04 bx ?-? 4.224 3.929 1.23E+04 9.19E+04 bx ?-? 4.198 3.955 1.28E+04 9.02E+04 bx ?-? 4.574 4.261 7.18E+03 4.07E+04 bx ?-? 4.781 3.799 7.20E+04 5.12E+05 bx ?-? 4.413 3.532 1.12E+04 8.86E+04 bx ?-? 4.479 3.826 1.04E+04 7.70E+04 bx ?-? 4.411 4.022 4.81E+03 2.85E+04 bx ?-? 4.496 3.933 5.50E+03 3.44E+04 bx ?-? 4.480 3.771 6.53E+03 4.49E+04 bx ?-? 4.329 3.943 5.21E+03 3.07E+04 bx ?-? 3.960 4.206 1.15E+04 8.62E+04 bx ?-? 3.927 4.226 1.52E+04 9.97E+04 bx ?-? 4.576 4.396 1.91E+04 1.49E+05 bx ?-? 4.400 4.573 1.75E+04 1.21E+05 bx Q15HA-F13HA 4.331 4.566 1.11E+04 5.58E+04 bx ?-? 4.332 4.501 2.19E+04 1.09E+05 bx ?-? 4.262 4.502 9.43E+03 4.59E+04 bx ?-? 1.640 0.954 1.41E+04 1.13E+05 bx ?-? 1.683 0.951 8.32E+03 7.11E+04 bx ?-? 1.703 0.957 9.64E+03 7.70E+04 bx ?-? 1.741 0.956 9.00E+03 7.41E+04 bx ?-? 1.712 0.804 1.23E+04 9.86E+04 bx ?-? 4.403 4.504 3.05E+04 1.70E+05 bx ?-? 4.332 4.433 6.00E+04 2.98E+05 bx ?-? 4.499 4.600 2.13E+04 1.03E+05 bx ?-? 4.486 4.593 1.53E+04 4.58E+04 bx ?-? 4.469 4.573 9.52E+03 5.01E+04 bx ?-? 4.576 4.473 2.17E+04 1.29E+05 bx ?-? 4.534 4.368 1.73E+04 1.32E+05 bx ?-? 4.337 4.100 8.59E+03 6.50E+04 bx ?-? 3.832 3.919 1.53E+04 1.06E+05 bx ?-? 3.930 3.836 8.77E+04 4.80E+05 bx ?-? 3.821 3.688 1.70E+04 1.08E+05 bx ?-? 3.571 3.659 2.40E+04 1.81E+05 bx ?-? 3.530 3.659 1.39E+04 8.33E+04 bx ?-? 3.444 3.323 2.53E+04 2.10E+05 bx ?-? 3.315 3.446 1.93E+04 1.61E+05 bx ?-? 3.337 3.456 1.70E+04 1.27E+05 bx ?-? 3.354 3.454 1.55E+04 1.19E+05 bx ?-? 3.346 3.209 9.71E+05 7.53E+06 bx ?-? 3.312 3.224 2.00E+05 1.67E+06 bx ?-? 3.212 3.352 7.91E+05 6.35E+06 bx ?-? 3.093 3.286 2.34E+04 1.85E+05 bx ?-? 3.284 3.096 2.72E+04 2.30E+05 bx ?-? 2.879 2.971 1.59E+05 1.25E+06 bx ?-? 2.968 2.883 1.96E+05 1.59E+06 bx ?-? 2.963 2.876 1.88E+05 1.54E+06 bx ?-? 2.909 2.815 1.50E+05 7.98E+05 bx ?-? 2.785 2.867 1.53E+06 1.19E+07 bx ?-? 2.859 2.782 1.52E+06 1.21E+07 bx ?-? 2.658 2.814 5.70E+03 4.08E+04 bx ?-? 2.813 2.647 2.16E+04 1.53E+05 bx ?-? 2.394 2.179 1.88E+04 1.53E+05 bx ?-? 2.375 2.099 2.59E+04 2.04E+05 bx ?-? 2.179 2.402 2.27E+04 1.89E+05 bx ?-? 2.092 2.336 2.07E+05 1.72E+06 bx ?-? 2.030 2.321 9.64E+04 7.83E+05 bx ?-? 1.946 2.324 2.01E+05 1.66E+06 bx ?-? 1.931 2.246 1.74E+05 1.39E+06 bx ?-? 2.006 2.248 1.99E+05 1.62E+06 bx ?-? 2.239 2.006 1.45E+05 1.15E+06 bx ?-? 2.248 1.926 1.88E+05 1.50E+06 bx ?-? 2.320 1.962 2.74E+05 2.18E+06 bx ?-? 2.336 1.950 1.94E+05 1.59E+06 bx ?-? 2.080 1.974 8.70E+05 7.08E+06 bx ?-? 1.974 2.084 8.40E+05 6.76E+06 bx ?-? 2.006 2.165 3.24E+04 1.91E+05 bx ?-? 2.093 2.247 3.57E+04 2.64E+05 bx ?-? 2.083 2.182 1.83E+04 1.32E+05 bx ?-? 2.096 2.177 2.50E+04 1.52E+05 bx ?-? 2.075 2.172 2.32E+04 1.59E+05 bx ?-? 2.333 2.231 6.72E+04 4.65E+05 bx ?-? 2.090 1.879 3.92E+04 2.89E+05 bx ?-? 2.076 1.877 3.64E+04 2.67E+05 bx ?-? 1.963 2.167 2.78E+04 1.32E+05 bx ?-? 1.936 2.173 4.30E+04 2.46E+05 bx ?-? 1.919 2.159 2.02E+04 1.36E+05 bx ?-? 1.685 1.536 3.44E+05 2.98E+06 bx ?-? 1.763 1.553 2.76E+05 2.48E+06 bx ?-? 1.556 1.700 3.06E+05 2.52E+06 bx ?-? 0.869 1.103 4.42E+04 2.80E+05 bx ?-? 0.806 0.706 4.92E+04 3.17E+05 bx ?-? 3.821 3.784 8.00E+05 6.83E+06 bx ?-? 4.264 4.363 3.91E+04 2.64E+05 bx ?-? 4.537 4.633 2.70E+04 1.55E+05 bx ?-? 4.631 4.527 1.18E+04 9.52E+04 bx ?-? 7.632 3.353 3.00E+04 2.43E+05 bx ?-? 7.631 3.207 1.21E+04 1.01E+05 bx ?-? 7.339 3.169 2.04E+04 1.55E+05 bx ?-? 7.340 3.110 1.24E+04 9.53E+04 bx ?-? 7.340 3.013 2.45E+04 1.93E+05 bx ?-? 7.261 3.207 7.75E+04 6.04E+05 bx ?-? 7.245 3.172 9.68E+04 7.81E+05 bx ?-? 7.228 3.112 8.23E+04 6.65E+05 bx ?-? 7.231 3.028 9.47E+04 7.85E+05 bx ?-? 7.244 3.002 1.15E+05 9.42E+05 bx ?-? 7.261 3.342 3.13E+04 2.39E+05 bx ?-? 7.300 3.014 5.22E+03 3.83E+04 bx ?-? 7.302 3.179 7.18E+03 5.44E+04 bx ?-? 7.340 0.946 8.34E+03 6.35E+04 bx ?-? 7.224 1.296 5.69E+03 4.14E+04 bx ?-? 7.242 1.634 3.54E+03 2.27E+04 bx ?-? 7.293 0.945 3.90E+03 2.96E+04 bx ?-? 7.629 3.998 5.95E+03 4.59E+04 bx ?-? 7.228 4.346 6.40E+03 4.10E+04 bx ?-? 7.629 4.745 2.00E+04 1.32E+05 bx ?-? 7.634 4.713 9.48E+03 7.74E+04 bx ?-? 7.622 7.731 6.75E+03 3.54E+04 bx ; 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 . . 11.4995 ppm . . . 5.1 . . 36321 4 2 . . H 1 H . . 12.984 ppm . . . 5.1 . . 36321 4 stop_ save_