data_30847 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30847 _Entry.Title ; NMR structure of Beta-KTx14.3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-01-21 _Entry.Accession_date 2021-01-21 _Entry.Last_release_date 2021-03-03 _Entry.Original_release_date 2021-03-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 L. Carranza-Gonzalez L. E. . . 30847 2 G. Titaux-Delgado G. A. . . 30847 3 J. 'del Rio-Portilla' J. F. . . 30847 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Beta-KTX . 30847 'disulfide bond' . 30847 'ion channel' . 30847 toxin . 30847 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30847 spectral_peak_list 1 30847 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 257 30847 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 . . 2023-03-27 2021-01-20 update BMRB 'update entry citation' 30847 1 . . 2022-02-04 2021-01-20 original author 'original release' 30847 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7LGV 'BMRB Entry Tracking System' 30847 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30847 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36918120 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Beta-KTx14.3, a scorpion toxin, blocks the human potassium channel KCNQ1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta Proteins Proteom.' _Citation.Journal_name_full 'Biochimica et biophysica acta. Proteins and proteomics' _Citation.Journal_volume 1871 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-1454 _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 140906 _Citation.Page_last 140906 _Citation.Year 2023 _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 G. Titaux-Delgado G. A. . . 30847 1 2 A. Lopez-Giraldo A. E. . . 30847 1 3 E. Carrillo E. . . . 30847 1 4 L. Cofas-Vargas L. F. . . 30847 1 5 L. Carranza-Gonzalez L. E. . . 30847 1 6 E. Lopez-Vera E. . . . 30847 1 7 E. Garcia-Hernandez E. . . . 30847 1 8 J. 'del Rio-Portilla' J. F. . . 30847 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30847 _Assembly.ID 1 _Assembly.Name 'Neurotoxin beta-KTx 14.3' _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 unit_1 1 $entity_1 A A yes . . . . . . 30847 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . . . 30847 1 2 disulfide single . 1 . 1 CYS 22 22 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . . . 30847 1 3 disulfide single . 1 . 1 CYS 26 26 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . . . 30847 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30847 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; IAGVADLNNMSQLGCPFIEK WCEDHCESKKQVGKCENFDC SCVKLGGK ; _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 48 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5271.080 _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 . ILE . 30847 1 2 . ALA . 30847 1 3 . GLY . 30847 1 4 . VAL . 30847 1 5 . ALA . 30847 1 6 . ASP . 30847 1 7 . LEU . 30847 1 8 . ASN . 30847 1 9 . ASN . 30847 1 10 . MET . 30847 1 11 . SER . 30847 1 12 . GLN . 30847 1 13 . LEU . 30847 1 14 . GLY . 30847 1 15 . CYS . 30847 1 16 . PRO . 30847 1 17 . PHE . 30847 1 18 . ILE . 30847 1 19 . GLU . 30847 1 20 . LYS . 30847 1 21 . TRP . 30847 1 22 . CYS . 30847 1 23 . GLU . 30847 1 24 . ASP . 30847 1 25 . HIS . 30847 1 26 . CYS . 30847 1 27 . GLU . 30847 1 28 . SER . 30847 1 29 . LYS . 30847 1 30 . LYS . 30847 1 31 . GLN . 30847 1 32 . VAL . 30847 1 33 . GLY . 30847 1 34 . LYS . 30847 1 35 . CYS . 30847 1 36 . GLU . 30847 1 37 . ASN . 30847 1 38 . PHE . 30847 1 39 . ASP . 30847 1 40 . CYS . 30847 1 41 . SER . 30847 1 42 . CYS . 30847 1 43 . VAL . 30847 1 44 . LYS . 30847 1 45 . LEU . 30847 1 46 . GLY . 30847 1 47 . GLY . 30847 1 48 . LYS . 30847 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 . ILE 1 1 30847 1 . ALA 2 2 30847 1 . GLY 3 3 30847 1 . VAL 4 4 30847 1 . ALA 5 5 30847 1 . ASP 6 6 30847 1 . LEU 7 7 30847 1 . ASN 8 8 30847 1 . ASN 9 9 30847 1 . MET 10 10 30847 1 . SER 11 11 30847 1 . GLN 12 12 30847 1 . LEU 13 13 30847 1 . GLY 14 14 30847 1 . CYS 15 15 30847 1 . PRO 16 16 30847 1 . PHE 17 17 30847 1 . ILE 18 18 30847 1 . GLU 19 19 30847 1 . LYS 20 20 30847 1 . TRP 21 21 30847 1 . CYS 22 22 30847 1 . GLU 23 23 30847 1 . ASP 24 24 30847 1 . HIS 25 25 30847 1 . CYS 26 26 30847 1 . GLU 27 27 30847 1 . SER 28 28 30847 1 . LYS 29 29 30847 1 . LYS 30 30 30847 1 . GLN 31 31 30847 1 . VAL 32 32 30847 1 . GLY 33 33 30847 1 . LYS 34 34 30847 1 . CYS 35 35 30847 1 . GLU 36 36 30847 1 . ASN 37 37 30847 1 . PHE 38 38 30847 1 . ASP 39 39 30847 1 . CYS 40 40 30847 1 . SER 41 41 30847 1 . CYS 42 42 30847 1 . VAL 43 43 30847 1 . LYS 44 44 30847 1 . LEU 45 45 30847 1 . GLY 46 46 30847 1 . GLY 47 47 30847 1 . LYS 48 48 30847 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 30847 _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 . 172552 organism . 'Lychas mucronatus' 'Chinese swimming scorpion' . . Eukaryota Metazoa Lychas mucronatus . . . . . . . . . . . . . 30847 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 30847 _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 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30847 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30847 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mg/mL Beta-KTx14.3, 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 Beta-KTx14.3 'natural abundance' . . 1 $entity_1 . . 0.8 . . mg/mL 0.02 . . . 30847 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30847 _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 pH 4.0 0.05 pH 30847 1 pressure 1 . atm 30847 1 temperature 289 . K 30847 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30847 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _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' . . 30847 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30847 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30847 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30847 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30847 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30847 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30847 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30847 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30847 _Software.ID 4 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 30847 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30847 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 30847 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details '5 mm cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 30847 _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 AMX . 700 . . . 30847 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 30847 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30847 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30847 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30847 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30847 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 30847 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . 30847 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 30847 _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 NOESY' . . . 30847 1 2 '2D 1H-1H TOCSY' . . . 30847 1 3 '2D 1H-1H NOESY' . . . 30847 1 4 '2D 1H-1H TOCSY' . . . 30847 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 2 2 ALA H H 1 8.646 0.000 . . . . . . A 2 ALA H . 30847 1 2 . 1 . 1 2 2 ALA HA H 1 4.387 0.000 . . . . . . A 2 ALA HA . 30847 1 3 . 1 . 1 2 2 ALA HB1 H 1 1.403 0.000 . . . . . . A 2 ALA HB1 . 30847 1 4 . 1 . 1 2 2 ALA HB2 H 1 1.403 0.000 . . . . . . A 2 ALA HB2 . 30847 1 5 . 1 . 1 2 2 ALA HB3 H 1 1.403 0.000 . . . . . . A 2 ALA HB3 . 30847 1 6 . 1 . 1 3 3 GLY H H 1 8.411 0.000 . . . . . . A 3 GLY H . 30847 1 7 . 1 . 1 3 3 GLY HA2 H 1 3.946 0.000 . . . . . . A 3 GLY HA2 . 30847 1 8 . 1 . 1 3 3 GLY HA3 H 1 3.946 0.000 . . . . . . A 3 GLY HA3 . 30847 1 9 . 1 . 1 4 4 VAL H H 1 7.935 0.000 . . . . . . A 4 VAL H . 30847 1 10 . 1 . 1 4 4 VAL HA H 1 4.107 0.000 . . . . . . A 4 VAL HA . 30847 1 11 . 1 . 1 4 4 VAL HB H 1 2.036 0.000 . . . . . . A 4 VAL HB . 30847 1 12 . 1 . 1 4 4 VAL HG11 H 1 0.903 0.000 . . . . . . A 4 VAL HG11 . 30847 1 13 . 1 . 1 4 4 VAL HG12 H 1 0.903 0.000 . . . . . . A 4 VAL HG12 . 30847 1 14 . 1 . 1 4 4 VAL HG13 H 1 0.903 0.000 . . . . . . A 4 VAL HG13 . 30847 1 15 . 1 . 1 4 4 VAL HG21 H 1 0.903 0.000 . . . . . . A 4 VAL HG21 . 30847 1 16 . 1 . 1 4 4 VAL HG22 H 1 0.903 0.000 . . . . . . A 4 VAL HG22 . 30847 1 17 . 1 . 1 4 4 VAL HG23 H 1 0.903 0.000 . . . . . . A 4 VAL HG23 . 30847 1 18 . 1 . 1 5 5 ALA H H 1 8.409 0.000 . . . . . . A 5 ALA H . 30847 1 19 . 1 . 1 5 5 ALA HA H 1 4.283 0.000 . . . . . . A 5 ALA HA . 30847 1 20 . 1 . 1 5 5 ALA HB1 H 1 1.344 0.000 . . . . . . A 5 ALA HB1 . 30847 1 21 . 1 . 1 5 5 ALA HB2 H 1 1.344 0.000 . . . . . . A 5 ALA HB2 . 30847 1 22 . 1 . 1 5 5 ALA HB3 H 1 1.344 0.000 . . . . . . A 5 ALA HB3 . 30847 1 23 . 1 . 1 6 6 ASP H H 1 8.322 0.000 . . . . . . A 6 ASP H . 30847 1 24 . 1 . 1 6 6 ASP HA H 1 4.672 0.000 . . . . . . A 6 ASP HA . 30847 1 25 . 1 . 1 6 6 ASP HB2 H 1 2.805 0.000 . . . . . . A 6 ASP HB2 . 30847 1 26 . 1 . 1 6 6 ASP HB3 H 1 2.925 0.000 . . . . . . A 6 ASP HB3 . 30847 1 27 . 1 . 1 7 7 LEU H H 1 8.162 0.000 . . . . . . A 7 LEU H . 30847 1 28 . 1 . 1 7 7 LEU HA H 1 4.252 0.000 . . . . . . A 7 LEU HA . 30847 1 29 . 1 . 1 7 7 LEU HB2 H 1 1.585 0.000 . . . . . . A 7 LEU HB2 . 30847 1 30 . 1 . 1 7 7 LEU HB3 H 1 1.585 0.000 . . . . . . A 7 LEU HB3 . 30847 1 31 . 1 . 1 7 7 LEU HD11 H 1 0.823 0.000 . . . . . . A 7 LEU HD11 . 30847 1 32 . 1 . 1 7 7 LEU HD12 H 1 0.823 0.000 . . . . . . A 7 LEU HD12 . 30847 1 33 . 1 . 1 7 7 LEU HD13 H 1 0.823 0.000 . . . . . . A 7 LEU HD13 . 30847 1 34 . 1 . 1 7 7 LEU HD21 H 1 0.901 0.000 . . . . . . A 7 LEU HD21 . 30847 1 35 . 1 . 1 7 7 LEU HD22 H 1 0.901 0.000 . . . . . . A 7 LEU HD22 . 30847 1 36 . 1 . 1 7 7 LEU HD23 H 1 0.901 0.000 . . . . . . A 7 LEU HD23 . 30847 1 37 . 1 . 1 8 8 ASN H H 1 8.243 0.000 . . . . . . A 8 ASN H . 30847 1 38 . 1 . 1 8 8 ASN HA H 1 4.618 0.000 . . . . . . A 8 ASN HA . 30847 1 39 . 1 . 1 8 8 ASN HB2 H 1 2.731 0.000 . . . . . . A 8 ASN HB2 . 30847 1 40 . 1 . 1 8 8 ASN HB3 H 1 2.809 0.000 . . . . . . A 8 ASN HB3 . 30847 1 41 . 1 . 1 8 8 ASN HD21 H 1 6.871 0.000 . . . . . . A 8 ASN HD21 . 30847 1 42 . 1 . 1 8 8 ASN HD22 H 1 7.568 0.000 . . . . . . A 8 ASN HD22 . 30847 1 43 . 1 . 1 9 9 ASN H H 1 8.080 0.000 . . . . . . A 9 ASN H . 30847 1 44 . 1 . 1 9 9 ASN HA H 1 4.562 0.000 . . . . . . A 9 ASN HA . 30847 1 45 . 1 . 1 9 9 ASN HB2 H 1 2.665 0.000 . . . . . . A 9 ASN HB2 . 30847 1 46 . 1 . 1 9 9 ASN HB3 H 1 2.711 0.000 . . . . . . A 9 ASN HB3 . 30847 1 47 . 1 . 1 10 10 MET H H 1 8.190 0.000 . . . . . . A 10 MET H . 30847 1 48 . 1 . 1 10 10 MET HA H 1 4.301 0.000 . . . . . . A 10 MET HA . 30847 1 49 . 1 . 1 10 10 MET HB2 H 1 1.811 0.000 . . . . . . A 10 MET HB2 . 30847 1 50 . 1 . 1 10 10 MET HB3 H 1 2.400 0.000 . . . . . . A 10 MET HB3 . 30847 1 51 . 1 . 1 10 10 MET HG2 H 1 2.518 0.000 . . . . . . A 10 MET HG2 . 30847 1 52 . 1 . 1 10 10 MET HG3 H 1 2.518 0.000 . . . . . . A 10 MET HG3 . 30847 1 53 . 1 . 1 10 10 MET HE1 H 1 1.952 0.000 . . . . . . A 10 MET HE1 . 30847 1 54 . 1 . 1 10 10 MET HE2 H 1 1.952 0.000 . . . . . . A 10 MET HE2 . 30847 1 55 . 1 . 1 10 10 MET HE3 H 1 1.952 0.000 . . . . . . A 10 MET HE3 . 30847 1 56 . 1 . 1 11 11 SER H H 1 8.607 0.000 . . . . . . A 11 SER H . 30847 1 57 . 1 . 1 11 11 SER HA H 1 4.046 0.000 . . . . . . A 11 SER HA . 30847 1 58 . 1 . 1 11 11 SER HB2 H 1 3.881 0.000 . . . . . . A 11 SER HB2 . 30847 1 59 . 1 . 1 11 11 SER HB3 H 1 3.881 0.000 . . . . . . A 11 SER HB3 . 30847 1 60 . 1 . 1 15 15 CYS H H 1 7.983 0.000 . . . . . . A 15 CYS H . 30847 1 61 . 1 . 1 15 15 CYS HA H 1 4.532 0.000 . . . . . . A 15 CYS HA . 30847 1 62 . 1 . 1 15 15 CYS HB2 H 1 2.692 0.000 . . . . . . A 15 CYS HB2 . 30847 1 63 . 1 . 1 15 15 CYS HB3 H 1 3.450 0.000 . . . . . . A 15 CYS HB3 . 30847 1 64 . 1 . 1 17 17 PHE H H 1 7.230 0.000 . . . . . . A 17 PHE H . 30847 1 65 . 1 . 1 17 17 PHE HA H 1 4.273 0.000 . . . . . . A 17 PHE HA . 30847 1 66 . 1 . 1 17 17 PHE HB2 H 1 3.027 0.000 . . . . . . A 17 PHE HB2 . 30847 1 67 . 1 . 1 17 17 PHE HB3 H 1 3.441 0.000 . . . . . . A 17 PHE HB3 . 30847 1 68 . 1 . 1 17 17 PHE HD1 H 1 7.326 0.000 . . . . . . A 17 PHE HD1 . 30847 1 69 . 1 . 1 17 17 PHE HD2 H 1 7.326 0.000 . . . . . . A 17 PHE HD2 . 30847 1 70 . 1 . 1 17 17 PHE HE1 H 1 7.455 0.000 . . . . . . A 17 PHE HE1 . 30847 1 71 . 1 . 1 17 17 PHE HE2 H 1 7.455 0.000 . . . . . . A 17 PHE HE2 . 30847 1 72 . 1 . 1 17 17 PHE HZ H 1 7.382 0.000 . . . . . . A 17 PHE HZ . 30847 1 73 . 1 . 1 18 18 ILE H H 1 7.896 0.000 . . . . . . A 18 ILE H . 30847 1 74 . 1 . 1 18 18 ILE HA H 1 4.300 0.000 . . . . . . A 18 ILE HA . 30847 1 75 . 1 . 1 18 18 ILE HB H 1 1.789 0.000 . . . . . . A 18 ILE HB . 30847 1 76 . 1 . 1 18 18 ILE HG12 H 1 1.566 0.000 . . . . . . A 18 ILE HG12 . 30847 1 77 . 1 . 1 18 18 ILE HG13 H 1 1.566 0.000 . . . . . . A 18 ILE HG13 . 30847 1 78 . 1 . 1 18 18 ILE HG21 H 1 1.107 0.000 . . . . . . A 18 ILE HG21 . 30847 1 79 . 1 . 1 18 18 ILE HG22 H 1 1.107 0.000 . . . . . . A 18 ILE HG22 . 30847 1 80 . 1 . 1 18 18 ILE HG23 H 1 1.107 0.000 . . . . . . A 18 ILE HG23 . 30847 1 81 . 1 . 1 18 18 ILE HD11 H 1 0.870 0.000 . . . . . . A 18 ILE HD11 . 30847 1 82 . 1 . 1 18 18 ILE HD12 H 1 0.870 0.000 . . . . . . A 18 ILE HD12 . 30847 1 83 . 1 . 1 18 18 ILE HD13 H 1 0.870 0.000 . . . . . . A 18 ILE HD13 . 30847 1 84 . 1 . 1 19 19 GLU H H 1 8.391 0.000 . . . . . . A 19 GLU H . 30847 1 85 . 1 . 1 19 19 GLU HA H 1 4.454 0.002 . . . . . . A 19 GLU HA . 30847 1 86 . 1 . 1 19 19 GLU HB2 H 1 1.842 0.000 . . . . . . A 19 GLU HB2 . 30847 1 87 . 1 . 1 19 19 GLU HB3 H 1 1.979 0.000 . . . . . . A 19 GLU HB3 . 30847 1 88 . 1 . 1 19 19 GLU HG2 H 1 2.131 0.000 . . . . . . A 19 GLU HG2 . 30847 1 89 . 1 . 1 19 19 GLU HG3 H 1 2.454 0.000 . . . . . . A 19 GLU HG3 . 30847 1 90 . 1 . 1 20 20 LYS H H 1 7.464 0.000 . . . . . . A 20 LYS H . 30847 1 91 . 1 . 1 20 20 LYS HA H 1 3.881 0.000 . . . . . . A 20 LYS HA . 30847 1 92 . 1 . 1 20 20 LYS HB2 H 1 2.461 0.000 . . . . . . A 20 LYS HB2 . 30847 1 93 . 1 . 1 20 20 LYS HB3 H 1 2.461 0.000 . . . . . . A 20 LYS HB3 . 30847 1 94 . 1 . 1 20 20 LYS HG2 H 1 0.717 0.000 . . . . . . A 20 LYS HG2 . 30847 1 95 . 1 . 1 20 20 LYS HG3 H 1 0.717 0.000 . . . . . . A 20 LYS HG3 . 30847 1 96 . 1 . 1 20 20 LYS HD2 H 1 1.174 0.000 . . . . . . A 20 LYS HD2 . 30847 1 97 . 1 . 1 20 20 LYS HD3 H 1 1.174 0.000 . . . . . . A 20 LYS HD3 . 30847 1 98 . 1 . 1 21 21 TRP H H 1 7.075 0.000 . . . . . . A 21 TRP H . 30847 1 99 . 1 . 1 21 21 TRP HA H 1 4.802 0.002 . . . . . . A 21 TRP HA . 30847 1 100 . 1 . 1 21 21 TRP HB2 H 1 3.396 0.000 . . . . . . A 21 TRP HB2 . 30847 1 101 . 1 . 1 21 21 TRP HB3 H 1 3.517 0.000 . . . . . . A 21 TRP HB3 . 30847 1 102 . 1 . 1 21 21 TRP HD1 H 1 7.205 0.000 . . . . . . A 21 TRP HD1 . 30847 1 103 . 1 . 1 21 21 TRP HE1 H 1 10.323 0.000 . . . . . . A 21 TRP HE1 . 30847 1 104 . 1 . 1 21 21 TRP HE3 H 1 7.487 0.000 . . . . . . A 21 TRP HE3 . 30847 1 105 . 1 . 1 21 21 TRP HZ2 H 1 7.584 0.000 . . . . . . A 21 TRP HZ2 . 30847 1 106 . 1 . 1 21 21 TRP HZ3 H 1 7.092 0.000 . . . . . . A 21 TRP HZ3 . 30847 1 107 . 1 . 1 21 21 TRP HH2 H 1 7.209 0.000 . . . . . . A 21 TRP HH2 . 30847 1 108 . 1 . 1 22 22 CYS H H 1 9.425 0.000 . . . . . . A 22 CYS H . 30847 1 109 . 1 . 1 22 22 CYS HA H 1 4.636 0.002 . . . . . . A 22 CYS HA . 30847 1 110 . 1 . 1 22 22 CYS HB2 H 1 2.739 0.000 . . . . . . A 22 CYS HB2 . 30847 1 111 . 1 . 1 22 22 CYS HB3 H 1 3.281 0.000 . . . . . . A 22 CYS HB3 . 30847 1 112 . 1 . 1 24 24 ASP H H 1 8.395 0.003 . . . . . . A 24 ASP H . 30847 1 113 . 1 . 1 24 24 ASP HA H 1 4.677 0.000 . . . . . . A 24 ASP HA . 30847 1 114 . 1 . 1 24 24 ASP HB2 H 1 2.814 0.000 . . . . . . A 24 ASP HB2 . 30847 1 115 . 1 . 1 24 24 ASP HB3 H 1 2.914 0.000 . . . . . . A 24 ASP HB3 . 30847 1 116 . 1 . 1 25 25 HIS H H 1 8.483 0.001 . . . . . . A 25 HIS H . 30847 1 117 . 1 . 1 25 25 HIS HA H 1 4.467 0.000 . . . . . . A 25 HIS HA . 30847 1 118 . 1 . 1 25 25 HIS HB2 H 1 3.341 0.002 . . . . . . A 25 HIS HB2 . 30847 1 119 . 1 . 1 25 25 HIS HB3 H 1 3.562 0.000 . . . . . . A 25 HIS HB3 . 30847 1 120 . 1 . 1 25 25 HIS HD2 H 1 8.730 0.000 . . . . . . A 25 HIS HD2 . 30847 1 121 . 1 . 1 25 25 HIS HE1 H 1 7.014 0.000 . . . . . . A 25 HIS HE1 . 30847 1 122 . 1 . 1 26 26 CYS H H 1 8.453 0.000 . . . . . . A 26 CYS H . 30847 1 123 . 1 . 1 26 26 CYS HA H 1 4.153 0.000 . . . . . . A 26 CYS HA . 30847 1 124 . 1 . 1 26 26 CYS HB2 H 1 2.406 0.000 . . . . . . A 26 CYS HB2 . 30847 1 125 . 1 . 1 26 26 CYS HB3 H 1 3.338 0.000 . . . . . . A 26 CYS HB3 . 30847 1 126 . 1 . 1 27 27 GLU H H 1 8.779 0.000 . . . . . . A 27 GLU H . 30847 1 127 . 1 . 1 27 27 GLU HA H 1 4.439 0.000 . . . . . . A 27 GLU HA . 30847 1 128 . 1 . 1 27 27 GLU HB2 H 1 2.256 0.000 . . . . . . A 27 GLU HB2 . 30847 1 129 . 1 . 1 27 27 GLU HB3 H 1 2.256 0.000 . . . . . . A 27 GLU HB3 . 30847 1 130 . 1 . 1 27 27 GLU HG2 H 1 2.403 0.000 . . . . . . A 27 GLU HG2 . 30847 1 131 . 1 . 1 27 27 GLU HG3 H 1 2.686 0.000 . . . . . . A 27 GLU HG3 . 30847 1 132 . 1 . 1 28 28 SER H H 1 7.781 0.000 . . . . . . A 28 SER H . 30847 1 133 . 1 . 1 28 28 SER HA H 1 4.352 0.000 . . . . . . A 28 SER HA . 30847 1 134 . 1 . 1 28 28 SER HB2 H 1 4.031 0.001 . . . . . . A 28 SER HB2 . 30847 1 135 . 1 . 1 28 28 SER HB3 H 1 4.031 0.001 . . . . . . A 28 SER HB3 . 30847 1 136 . 1 . 1 29 29 LYS H H 1 7.347 0.000 . . . . . . A 29 LYS H . 30847 1 137 . 1 . 1 29 29 LYS HA H 1 4.548 0.000 . . . . . . A 29 LYS HA . 30847 1 138 . 1 . 1 29 29 LYS HB2 H 1 1.677 0.001 . . . . . . A 29 LYS HB2 . 30847 1 139 . 1 . 1 29 29 LYS HB3 H 1 1.965 0.000 . . . . . . A 29 LYS HB3 . 30847 1 140 . 1 . 1 29 29 LYS HG2 H 1 1.304 0.000 . . . . . . A 29 LYS HG2 . 30847 1 141 . 1 . 1 29 29 LYS HG3 H 1 1.304 0.000 . . . . . . A 29 LYS HG3 . 30847 1 142 . 1 . 1 29 29 LYS HD2 H 1 1.529 0.000 . . . . . . A 29 LYS HD2 . 30847 1 143 . 1 . 1 29 29 LYS HD3 H 1 1.529 0.000 . . . . . . A 29 LYS HD3 . 30847 1 144 . 1 . 1 29 29 LYS HE2 H 1 2.768 0.000 . . . . . . A 29 LYS HE2 . 30847 1 145 . 1 . 1 29 29 LYS HE3 H 1 2.899 0.000 . . . . . . A 29 LYS HE3 . 30847 1 146 . 1 . 1 30 30 LYS H H 1 8.051 0.000 . . . . . . A 30 LYS H . 30847 1 147 . 1 . 1 30 30 LYS HA H 1 3.959 0.000 . . . . . . A 30 LYS HA . 30847 1 148 . 1 . 1 30 30 LYS HB2 H 1 2.006 0.000 . . . . . . A 30 LYS HB2 . 30847 1 149 . 1 . 1 30 30 LYS HB3 H 1 2.092 0.000 . . . . . . A 30 LYS HB3 . 30847 1 150 . 1 . 1 30 30 LYS HG2 H 1 1.381 0.001 . . . . . . A 30 LYS HG2 . 30847 1 151 . 1 . 1 30 30 LYS HG3 H 1 1.381 0.001 . . . . . . A 30 LYS HG3 . 30847 1 152 . 1 . 1 30 30 LYS HD2 H 1 1.688 0.000 . . . . . . A 30 LYS HD2 . 30847 1 153 . 1 . 1 30 30 LYS HD3 H 1 1.688 0.000 . . . . . . A 30 LYS HD3 . 30847 1 154 . 1 . 1 31 31 GLN H H 1 7.665 0.000 . . . . . . A 31 GLN H . 30847 1 155 . 1 . 1 31 31 GLN HA H 1 4.602 0.000 . . . . . . A 31 GLN HA . 30847 1 156 . 1 . 1 31 31 GLN HB2 H 1 1.482 0.000 . . . . . . A 31 GLN HB2 . 30847 1 157 . 1 . 1 31 31 GLN HB3 H 1 2.045 0.000 . . . . . . A 31 GLN HB3 . 30847 1 158 . 1 . 1 31 31 GLN HG2 H 1 2.123 0.000 . . . . . . A 31 GLN HG2 . 30847 1 159 . 1 . 1 31 31 GLN HG3 H 1 2.318 0.000 . . . . . . A 31 GLN HG3 . 30847 1 160 . 1 . 1 31 31 GLN HE21 H 1 6.496 0.000 . . . . . . A 31 GLN HE21 . 30847 1 161 . 1 . 1 31 31 GLN HE22 H 1 6.964 0.000 . . . . . . A 31 GLN HE22 . 30847 1 162 . 1 . 1 32 32 VAL H H 1 8.564 0.000 . . . . . . A 32 VAL H . 30847 1 163 . 1 . 1 32 32 VAL HA H 1 4.450 0.000 . . . . . . A 32 VAL HA . 30847 1 164 . 1 . 1 32 32 VAL HB H 1 1.987 0.000 . . . . . . A 32 VAL HB . 30847 1 165 . 1 . 1 32 32 VAL HG11 H 1 0.896 0.000 . . . . . . A 32 VAL HG11 . 30847 1 166 . 1 . 1 32 32 VAL HG12 H 1 0.896 0.000 . . . . . . A 32 VAL HG12 . 30847 1 167 . 1 . 1 32 32 VAL HG13 H 1 0.896 0.000 . . . . . . A 32 VAL HG13 . 30847 1 168 . 1 . 1 32 32 VAL HG21 H 1 0.896 0.000 . . . . . . A 32 VAL HG21 . 30847 1 169 . 1 . 1 32 32 VAL HG22 H 1 0.896 0.000 . . . . . . A 32 VAL HG22 . 30847 1 170 . 1 . 1 32 32 VAL HG23 H 1 0.896 0.000 . . . . . . A 32 VAL HG23 . 30847 1 171 . 1 . 1 33 33 GLY H H 1 8.660 0.000 . . . . . . A 33 GLY H . 30847 1 172 . 1 . 1 33 33 GLY HA2 H 1 3.358 0.000 . . . . . . A 33 GLY HA2 . 30847 1 173 . 1 . 1 33 33 GLY HA3 H 1 5.297 0.000 . . . . . . A 33 GLY HA3 . 30847 1 174 . 1 . 1 34 34 LYS H H 1 8.793 0.000 . . . . . . A 34 LYS H . 30847 1 175 . 1 . 1 34 34 LYS HA H 1 4.553 0.000 . . . . . . A 34 LYS HA . 30847 1 176 . 1 . 1 34 34 LYS HB2 H 1 1.683 0.000 . . . . . . A 34 LYS HB2 . 30847 1 177 . 1 . 1 34 34 LYS HB3 H 1 1.782 0.000 . . . . . . A 34 LYS HB3 . 30847 1 178 . 1 . 1 34 34 LYS HG2 H 1 1.307 0.000 . . . . . . A 34 LYS HG2 . 30847 1 179 . 1 . 1 34 34 LYS HG3 H 1 1.307 0.000 . . . . . . A 34 LYS HG3 . 30847 1 180 . 1 . 1 34 34 LYS HD2 H 1 1.615 0.000 . . . . . . A 34 LYS HD2 . 30847 1 181 . 1 . 1 34 34 LYS HD3 H 1 1.615 0.000 . . . . . . A 34 LYS HD3 . 30847 1 182 . 1 . 1 34 34 LYS HE2 H 1 2.894 0.000 . . . . . . A 34 LYS HE2 . 30847 1 183 . 1 . 1 34 34 LYS HE3 H 1 2.894 0.000 . . . . . . A 34 LYS HE3 . 30847 1 184 . 1 . 1 35 35 CYS H H 1 8.803 0.000 . . . . . . A 35 CYS H . 30847 1 185 . 1 . 1 35 35 CYS HA H 1 5.231 0.000 . . . . . . A 35 CYS HA . 30847 1 186 . 1 . 1 35 35 CYS HB2 H 1 2.866 0.000 . . . . . . A 35 CYS HB2 . 30847 1 187 . 1 . 1 35 35 CYS HB3 H 1 3.022 0.000 . . . . . . A 35 CYS HB3 . 30847 1 188 . 1 . 1 36 36 GLU H H 1 9.206 0.000 . . . . . . A 36 GLU H . 30847 1 189 . 1 . 1 36 36 GLU HA H 1 4.477 0.000 . . . . . . A 36 GLU HA . 30847 1 190 . 1 . 1 36 36 GLU HB2 H 1 1.831 0.000 . . . . . . A 36 GLU HB2 . 30847 1 191 . 1 . 1 36 36 GLU HB3 H 1 1.942 0.000 . . . . . . A 36 GLU HB3 . 30847 1 192 . 1 . 1 36 36 GLU HG2 H 1 2.320 0.000 . . . . . . A 36 GLU HG2 . 30847 1 193 . 1 . 1 36 36 GLU HG3 H 1 2.362 0.000 . . . . . . A 36 GLU HG3 . 30847 1 194 . 1 . 1 37 37 ASN H H 1 9.011 0.000 . . . . . . A 37 ASN H . 30847 1 195 . 1 . 1 37 37 ASN HA H 1 3.716 0.000 . . . . . . A 37 ASN HA . 30847 1 196 . 1 . 1 37 37 ASN HB2 H 1 2.873 0.000 . . . . . . A 37 ASN HB2 . 30847 1 197 . 1 . 1 37 37 ASN HB3 H 1 2.904 0.000 . . . . . . A 37 ASN HB3 . 30847 1 198 . 1 . 1 37 37 ASN HD21 H 1 6.775 0.000 . . . . . . A 37 ASN HD21 . 30847 1 199 . 1 . 1 37 37 ASN HD22 H 1 7.527 0.000 . . . . . . A 37 ASN HD22 . 30847 1 200 . 1 . 1 38 38 PHE H H 1 7.586 0.000 . . . . . . A 38 PHE H . 30847 1 201 . 1 . 1 38 38 PHE HA H 1 4.153 0.000 . . . . . . A 38 PHE HA . 30847 1 202 . 1 . 1 38 38 PHE HB2 H 1 2.869 0.000 . . . . . . A 38 PHE HB2 . 30847 1 203 . 1 . 1 38 38 PHE HB3 H 1 3.382 0.000 . . . . . . A 38 PHE HB3 . 30847 1 204 . 1 . 1 38 38 PHE HD1 H 1 6.832 0.000 . . . . . . A 38 PHE HD1 . 30847 1 205 . 1 . 1 38 38 PHE HD2 H 1 6.832 0.000 . . . . . . A 38 PHE HD2 . 30847 1 206 . 1 . 1 38 38 PHE HE1 H 1 7.382 0.000 . . . . . . A 38 PHE HE1 . 30847 1 207 . 1 . 1 38 38 PHE HE2 H 1 7.382 0.000 . . . . . . A 38 PHE HE2 . 30847 1 208 . 1 . 1 38 38 PHE HZ H 1 7.000 0.000 . . . . . . A 38 PHE HZ . 30847 1 209 . 1 . 1 39 39 ASP H H 1 7.761 0.000 . . . . . . A 39 ASP H . 30847 1 210 . 1 . 1 39 39 ASP HA H 1 4.795 0.000 . . . . . . A 39 ASP HA . 30847 1 211 . 1 . 1 39 39 ASP HB2 H 1 2.802 0.000 . . . . . . A 39 ASP HB2 . 30847 1 212 . 1 . 1 39 39 ASP HB3 H 1 2.802 0.000 . . . . . . A 39 ASP HB3 . 30847 1 213 . 1 . 1 40 40 CYS H H 1 8.482 0.000 . . . . . . A 40 CYS H . 30847 1 214 . 1 . 1 40 40 CYS HA H 1 5.120 0.000 . . . . . . A 40 CYS HA . 30847 1 215 . 1 . 1 40 40 CYS HB2 H 1 2.713 0.000 . . . . . . A 40 CYS HB2 . 30847 1 216 . 1 . 1 40 40 CYS HB3 H 1 2.957 0.000 . . . . . . A 40 CYS HB3 . 30847 1 217 . 1 . 1 41 41 SER H H 1 8.832 0.000 . . . . . . A 41 SER H . 30847 1 218 . 1 . 1 41 41 SER HA H 1 4.764 0.000 . . . . . . A 41 SER HA . 30847 1 219 . 1 . 1 41 41 SER HB2 H 1 3.677 0.000 . . . . . . A 41 SER HB2 . 30847 1 220 . 1 . 1 41 41 SER HB3 H 1 3.845 0.000 . . . . . . A 41 SER HB3 . 30847 1 221 . 1 . 1 42 42 CYS H H 1 8.494 0.000 . . . . . . A 42 CYS H . 30847 1 222 . 1 . 1 42 42 CYS HA H 1 5.737 0.000 . . . . . . A 42 CYS HA . 30847 1 223 . 1 . 1 42 42 CYS HB2 H 1 2.676 0.000 . . . . . . A 42 CYS HB2 . 30847 1 224 . 1 . 1 42 42 CYS HB3 H 1 3.120 0.000 . . . . . . A 42 CYS HB3 . 30847 1 225 . 1 . 1 43 43 VAL H H 1 9.338 0.000 . . . . . . A 43 VAL H . 30847 1 226 . 1 . 1 43 43 VAL HA H 1 4.405 0.000 . . . . . . A 43 VAL HA . 30847 1 227 . 1 . 1 43 43 VAL HB H 1 2.042 0.000 . . . . . . A 43 VAL HB . 30847 1 228 . 1 . 1 43 43 VAL HG11 H 1 0.783 0.000 . . . . . . A 43 VAL HG11 . 30847 1 229 . 1 . 1 43 43 VAL HG12 H 1 0.783 0.000 . . . . . . A 43 VAL HG12 . 30847 1 230 . 1 . 1 43 43 VAL HG13 H 1 0.783 0.000 . . . . . . A 43 VAL HG13 . 30847 1 231 . 1 . 1 43 43 VAL HG21 H 1 0.862 0.000 . . . . . . A 43 VAL HG21 . 30847 1 232 . 1 . 1 43 43 VAL HG22 H 1 0.862 0.000 . . . . . . A 43 VAL HG22 . 30847 1 233 . 1 . 1 43 43 VAL HG23 H 1 0.862 0.000 . . . . . . A 43 VAL HG23 . 30847 1 234 . 1 . 1 44 44 LYS H H 1 8.321 0.000 . . . . . . A 44 LYS H . 30847 1 235 . 1 . 1 44 44 LYS HA H 1 4.356 0.000 . . . . . . A 44 LYS HA . 30847 1 236 . 1 . 1 44 44 LYS HB2 H 1 1.818 0.000 . . . . . . A 44 LYS HB2 . 30847 1 237 . 1 . 1 44 44 LYS HB3 H 1 1.818 0.000 . . . . . . A 44 LYS HB3 . 30847 1 238 . 1 . 1 44 44 LYS HG2 H 1 1.425 0.000 . . . . . . A 44 LYS HG2 . 30847 1 239 . 1 . 1 44 44 LYS HG3 H 1 1.425 0.000 . . . . . . A 44 LYS HG3 . 30847 1 240 . 1 . 1 44 44 LYS HD2 H 1 1.700 0.000 . . . . . . A 44 LYS HD2 . 30847 1 241 . 1 . 1 44 44 LYS HD3 H 1 1.700 0.000 . . . . . . A 44 LYS HD3 . 30847 1 242 . 1 . 1 45 45 LEU H H 1 8.493 0.000 . . . . . . A 45 LEU H . 30847 1 243 . 1 . 1 45 45 LEU HA H 1 4.305 0.000 . . . . . . A 45 LEU HA . 30847 1 244 . 1 . 1 45 45 LEU HB2 H 1 1.606 0.000 . . . . . . A 45 LEU HB2 . 30847 1 245 . 1 . 1 45 45 LEU HB3 H 1 1.606 0.000 . . . . . . A 45 LEU HB3 . 30847 1 246 . 1 . 1 45 45 LEU HD11 H 1 0.856 0.000 . . . . . . A 45 LEU HD11 . 30847 1 247 . 1 . 1 45 45 LEU HD12 H 1 0.856 0.000 . . . . . . A 45 LEU HD12 . 30847 1 248 . 1 . 1 45 45 LEU HD13 H 1 0.856 0.000 . . . . . . A 45 LEU HD13 . 30847 1 249 . 1 . 1 45 45 LEU HD21 H 1 0.888 0.000 . . . . . . A 45 LEU HD21 . 30847 1 250 . 1 . 1 45 45 LEU HD22 H 1 0.888 0.000 . . . . . . A 45 LEU HD22 . 30847 1 251 . 1 . 1 45 45 LEU HD23 H 1 0.888 0.000 . . . . . . A 45 LEU HD23 . 30847 1 252 . 1 . 1 46 46 GLY H H 1 8.512 0.000 . . . . . . A 46 GLY H . 30847 1 253 . 1 . 1 46 46 GLY HA2 H 1 3.969 0.000 . . . . . . A 46 GLY HA2 . 30847 1 254 . 1 . 1 46 46 GLY HA3 H 1 3.969 0.000 . . . . . . A 46 GLY HA3 . 30847 1 255 . 1 . 1 47 47 GLY H H 1 8.254 0.000 . . . . . . A 47 GLY H . 30847 1 256 . 1 . 1 47 47 GLY HA2 H 1 3.962 0.000 . . . . . . A 47 GLY HA2 . 30847 1 257 . 1 . 1 47 47 GLY HA3 H 1 3.962 0.000 . . . . . . A 47 GLY HA3 . 30847 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 30847 _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _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 . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 5 4.405 9.338 1 U 7.092e+06 2.79e+03 a 0 649 647 0 6 2.042 9.338 1 U 8.798e+06 6.47e+03 a 0 651 647 0 7 0.862 9.338 1 U 3.063e+06 4.19e+03 a 0 653 647 0 8 0.783 9.338 1 U 8.407e+06 3.20e+03 a 0 652 647 0 9 9.338 9.338 1 U 1.356e+08 2.08e+04 a 0 647 647 0 11 8.494 8.494 1 U -6.629e+07 2.02e+06 a 0 637 637 0 12 3.120 8.494 1 U 3.215e+07 4.06e+04 a 0 642 637 0 13 2.676 8.494 1 U 2.382e+07 6.49e+04 a 0 641 637 0 14 4.356 8.321 1 U 2.852e+07 3.52e+05 a 0 667 665 0 16 1.818 8.321 1 U 2.581e+07 7.83e+04 a 0 671 665 0 17 1.700 8.321 1 U 3.821e+07 7.31e+04 a 0 679 665 0 18 1.425 8.321 1 U 1.123e+07 4.58e+04 a 0 675 665 0 19 8.321 8.321 1 U -1.129e+08 1.89e+06 a 0 665 665 0 20 4.763 8.832 1 U 3.624e+06 5.18e+03 a 0 629 627 0 21 3.845 8.832 1 U 1.248e+07 1.14e+04 a 0 632 627 0 22 3.677 8.832 1 U 8.828e+06 6.76e+03 a 0 631 627 0 23 8.832 8.832 1 U -2.296e+07 2.12e+06 a 0 627 627 0 39 5.120 8.482 1 U 5.963e+06 3.21e+03 a 0 619 617 0 40 2.957 8.482 1 U 2.189e+07 4.03e+04 a 0 622 617 0 41 2.713 8.482 1 U 2.747e+07 7.52e+04 a 0 621 617 0 42 8.482 8.482 1 U -6.538e+07 2.03e+06 a 0 617 617 0 48 4.795 7.761 1 U 6.278e+06 6.13e+03 a 0 608 606 0 49 2.802 7.761 1 U 3.031e+07 2.00e+04 a 0 612 606 0 50 7.761 7.761 1 U 5.555e+06 7.88e+05 a 0 606 606 0 51 4.153 7.586 1 U 7.153e+06 6.30e+03 a 0 585 583 0 52 3.382 7.586 1 U 1.331e+07 4.73e+03 a 0 588 583 0 53 2.869 7.586 1 U 7.523e+07 4.65e+04 a 0 587 583 0 54 7.586 7.586 1 U -3.219e+07 1.71e+06 a 0 583 583 0 57 7.326 7.326 1 U -1.308e+08 1.87e+06 a 0 249 249 0 59 7.382 7.382 1 U -6.142e+07 1.74e+06 a 0 243 243 0 63 2.904 9.011 1 U 3.862e+06 1.42e+04 a 0 574 569 0 64 2.873 9.011 1 U 6.635e+06 9.87e+03 a 0 573 569 0 65 9.011 9.011 1 U -2.337e+07 2.57e+06 a 0 569 569 0 67 7.491 7.591 1 U 6.086e+07 1.95e+05 a 0 0 0 0 71 3.716 9.011 1 U 4.089e+07 4.56e+03 a 0 571 569 0 72 4.477 9.206 1 U 7.708e+06 3.26e+03 a 0 556 554 0 73 2.362 9.206 1 U 2.717e+06 5.65e+03 a 0 563 554 0 74 2.320 9.206 1 U 2.318e+06 6.29e+03 a 0 562 554 0 75 9.206 9.206 1 U 1.572e+08 1.83e+04 a 0 554 554 0 76 1.942 9.206 1 U 4.383e+06 3.24e+03 a 0 559 554 0 77 1.831 9.206 1 U 9.412e+06 2.47e+03 a 0 558 554 0 83 5.231 8.803 1 U 1.188e+07 3.29e+04 a 0 546 544 0 85 2.866 8.803 1 U 1.996e+07 1.58e+04 a 0 548 544 0 86 8.803 8.803 1 U 1.492e+07 8.34e+05 a 0 544 544 0 95 4.802 7.075 1 U 1.042e+07 6.43e+03 a 0 316 314 0 96 3.517 7.075 1 U 1.003e+07 5.81e+03 a 0 319 314 0 97 3.396 7.075 1 U 8.366e+06 1.08e+04 a 0 318 314 0 98 7.075 7.075 1 U 5.030e+06 1.41e+06 a 0 314 314 0 99 7.097 7.587 1 U 9.635e+06 7.82e+04 a 0 0 0 0 100 7.093 7.490 1 U 7.323e+06 5.04e+04 a 0 0 0 0 101 7.207 7.587 1 U 3.314e+06 9.83e+03 a 0 0 0 0 102 7.207 7.487 1 U 2.553e+07 8.05e+04 a 0 0 0 0 103 7.093 7.208 1 U 6.437e+07 3.20e+05 a 0 0 0 0 104 4.635 9.425 1 U 5.113e+06 2.83e+03 a 0 340 338 0 105 3.281 9.425 1 U 1.044e+07 4.42e+03 a 0 343 338 0 106 2.739 9.425 1 U 1.218e+07 2.87e+03 a 0 342 338 0 107 9.425 9.425 1 U 8.656e+07 1.58e+04 a 0 338 338 0 113 3.881 7.464 1 U 1.415e+07 4.72e+03 a 0 291 289 0 114 2.461 7.464 1 U 3.287e+06 1.78e+04 a 0 295 289 0 116 1.174 7.464 1 U 1.636e+07 1.11e+04 a 0 303 289 0 117 0.717 7.464 1 U 9.374e+06 4.62e+03 a 0 299 289 0 118 7.464 7.464 1 U -5.240e+07 1.95e+06 a 0 289 289 0 119 4.305 8.493 1 U 4.174e+07 1.16e+05 a 0 692 690 0 120 8.493 8.493 1 U -6.629e+07 2.02e+06 a 0 690 690 0 121 1.606 8.493 1 U 3.284e+07 3.13e+04 a 0 696 690 0 122 0.888 8.493 1 U 9.233e+06 3.68e+04 a 0 700 690 0 123 0.856 8.493 1 U 6.260e+06 3.57e+04 a 0 699 690 0 146 3.022 8.803 1 U 9.088e+06 1.76e+04 a 0 549 544 0 147 4.553 8.793 1 U 5.641e+07 1.48e+04 a 0 521 519 0 149 1.782 8.793 1 U 1.099e+07 5.89e+03 a 0 524 519 0 150 1.683 8.793 1 U 1.369e+07 1.07e+04 a 0 523 519 0 151 1.615 8.793 1 U 2.449e+06 8.98e+03 a 0 533 519 0 152 1.307 8.793 1 U 9.235e+06 1.16e+03 a 0 529 519 0 154 8.793 8.793 1 U 1.979e+07 9.41e+05 a 0 519 519 0 155 5.297 8.660 1 U 9.086e+06 2.35e+03 a 0 515 512 0 156 3.358 8.660 1 U 1.970e+07 9.92e+03 a 0 514 512 0 157 8.660 8.660 1 U -4.252e+07 1.37e+06 a 0 512 512 0 158 4.450 8.564 1 U 2.327e+07 8.60e+04 a 0 496 494 0 159 1.987 8.564 1 U 2.301e+07 4.15e+04 a 0 498 494 0 160 0.896 8.564 1 U 1.910e+07 2.17e+04 a 0 509 494 0 161 8.564 8.564 1 U 2.934e+07 7.17e+05 a 0 494 494 0 162 4.602 7.665 1 U 1.097e+07 1.00e+04 a 0 478 476 0 163 7.665 7.665 1 U -3.782e+07 2.39e+06 a 0 476 476 0 164 2.318 7.665 1 U 7.432e+06 1.02e+04 a 0 485 476 0 165 2.123 7.665 1 U 1.055e+07 1.33e+04 a 0 484 476 0 166 2.045 7.665 1 U 7.483e+06 1.41e+04 a 0 481 476 0 167 1.482 7.665 1 U 1.534e+07 9.23e+03 a 0 480 476 0 181 4.252 8.162 1 U 3.293e+07 2.34e+05 a 0 81 79 0 182 8.162 8.162 1 U -1.218e+08 1.89e+06 a 0 79 79 0 183 1.585 8.162 1 U 6.122e+07 8.01e+04 a 0 85 79 0 184 0.901 8.162 1 U 1.600e+07 5.22e+04 a 0 89 79 0 185 0.823 8.162 1 U 6.130e+06 2.45e+04 a 0 88 79 0 187 8.322 8.322 1 U -1.129e+08 1.89e+06 a 0 68 68 0 188 2.925 8.322 1 U 2.130e+07 5.62e+04 a 0 73 68 0 189 2.805 8.322 1 U 3.109e+07 7.60e+04 a 0 72 68 0 191 4.672 8.322 1 U 3.888e+07 7.15e+04 a 0 70 68 0 192 4.283 8.409 1 U 5.823e+07 2.04e+05 a 0 60 58 0 193 1.344 8.409 1 U 2.135e+07 2.68e+04 a 0 61 58 0 194 8.409 8.409 1 U -7.525e+07 1.52e+06 a 0 58 58 0 195 4.107 7.935 1 U 9.009e+06 3.71e+04 a 0 42 40 0 196 2.036 7.935 1 U 1.437e+07 4.46e+04 a 0 44 40 0 197 7.935 7.935 1 U -1.675e+07 2.29e+06 a 0 40 40 0 198 0.903 7.935 1 U 1.010e+07 3.69e+04 a 0 55 40 0 199 4.618 8.243 1 U 1.951e+07 1.85e+05 a 0 103 101 0 200 2.809 8.243 1 U 2.839e+07 1.13e+05 a 0 106 101 0 201 2.731 8.243 1 U 1.867e+07 8.42e+04 a 0 105 101 0 202 8.243 8.243 1 U -1.308e+08 1.70e+06 a 0 101 101 0 203 4.562 8.080 1 U 1.071e+07 1.23e+05 a 0 117 115 0 204 8.080 8.080 1 U -7.572e+07 1.84e+06 a 0 115 115 0 205 2.711 8.080 1 U 1.532e+07 5.23e+04 a 0 120 115 0 206 2.665 8.080 1 U 8.951e+06 3.28e+04 a 0 119 115 0 207 4.301 8.189 1 U 9.211e+07 2.33e+05 a 0 131 129 0 208 8.190 8.189 1 U -1.075e+08 2.19e+06 a 0 129 129 0 209 2.518 8.189 1 U 6.164e+06 3.31e+04 a 0 139 129 0 210 2.400 8.189 1 U 1.264e+07 3.82e+04 a 0 134 129 0 211 1.952 8.189 1 U 2.013e+07 1.04e+05 a 0 140 129 0 212 1.811 8.189 1 U 3.341e+07 1.05e+05 a 0 133 129 0 213 4.387 8.646 1 U 2.247e+06 4.82e+04 a 0 25 23 0 214 8.646 8.646 1 U -7.201e+07 1.16e+06 a 0 23 23 0 215 1.403 8.646 1 U 2.229e+06 5.31e+03 a 0 26 23 0 216 4.273 7.230 1 U 1.712e+07 2.98e+04 a 0 232 230 0 217 7.230 7.230 1 U -7.259e+07 1.93e+06 a 0 230 230 0 218 3.441 7.230 1 U 8.229e+06 2.84e+04 a 0 235 230 0 219 3.027 7.230 1 U 2.337e+07 4.83e+04 a 0 234 230 0 220 4.300 7.896 1 U 2.842e+07 3.52e+04 a 0 255 253 0 221 7.896 7.896 1 U 6.398e+05 8.12e+05 a 0 253 253 0 222 1.789 7.896 1 U 1.546e+07 2.14e+04 a 0 257 253 0 223 1.566 7.896 1 U 7.701e+06 2.44e+04 a 0 266 253 0 224 1.107 7.896 1 U 4.370e+06 4.24e+03 a 0 258 253 0 225 0.870 7.896 1 U 1.652e+07 2.42e+04 a 0 267 253 0 226 4.453 8.391 1 U 3.202e+07 1.02e+05 a 0 276 274 0 227 2.454 8.391 1 U 3.039e+07 2.80e+04 a 0 283 274 0 228 2.131 8.391 1 U 1.223e+07 9.12e+04 a 0 282 274 0 229 1.979 8.391 1 U 4.039e+06 5.32e+04 a 0 279 274 0 230 1.842 8.391 1 U 3.528e+07 5.54e+04 a 0 278 274 0 231 8.391 8.391 1 U -8.959e+07 1.48e+06 a 0 274 274 0 232 4.046 8.607 1 U 8.219e+06 4.80e+04 a 0 149 147 0 233 3.881 8.607 1 U 6.683e+06 3.95e+04 a 0 153 147 0 234 8.607 8.607 1 U -5.240e+07 1.97e+06 a 0 147 147 0 242 4.352 7.781 1 U 1.482e+07 2.98e+04 a 0 418 416 0 243 7.781 7.781 1 U 1.142e+06 1.40e+06 a 0 416 416 0 244 4.031 7.781 1 U 2.410e+07 1.48e+04 a 0 422 416 0 245 4.467 8.483 1 U 2.025e+07 1.00e+05 a 0 376 374 0 246 3.562 8.483 1 U 2.116e+07 4.04e+04 a 0 379 374 0 247 3.340 8.483 1 U 2.336e+07 4.32e+04 a 0 378 374 0 248 8.483 8.483 1 U -6.538e+07 2.03e+06 a 0 374 374 0 252 4.153 8.453 1 U 1.574e+07 6.10e+04 a 0 393 391 0 254 8.453 8.453 1 U -3.480e+07 2.26e+06 a 0 391 391 0 255 4.439 8.779 1 U 2.163e+07 1.76e+04 a 0 403 401 0 256 2.686 8.779 1 U 1.363e+07 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2.886e+06 2.92e+03 a 0 316 338 0 1077 9.011 5.231 1 U 1.626e+05 6.58e+02 a 0 569 546 0 1078 5.231 9.011 1 U 7.282e+05 1.70e+03 a 0 546 569 0 1079 9.425 7.075 1 U 1.025e+07 9.75e+02 a 0 338 314 0 1080 7.075 9.425 1 U 9.643e+06 1.62e+03 a 0 314 338 0 1081 9.425 7.205 1 U 3.709e+05 1.40e+03 a 0 338 327 0 1082 7.205 9.425 1 U 4.682e+05 1.88e+03 a 0 327 338 0 1083 9.425 7.464 1 U 2.472e+05 9.10e+02 a 0 338 289 0 1084 7.464 9.425 1 U 2.951e+05 1.74e+03 a 0 289 338 0 1085 9.425 7.584 1 U 4.705e+05 1.08e+03 a 0 338 334 0 1086 7.584 9.425 1 U 1.461e+05 6.00e+02 a 0 334 338 0 1087 9.206 7.586 1 U 5.018e+04 6.64e+02 a 0 554 583 0 1088 7.586 9.206 1 U 1.300e+05 7.55e+02 a 0 583 554 0 1089 9.011 7.586 1 U 8.030e+05 1.58e+03 a 0 569 583 0 1090 7.586 9.011 1 U 1.016e+06 1.31e+03 a 0 583 569 0 1091 9.206 7.761 1 U 3.314e+06 1.67e+03 a 0 554 606 0 1092 7.761 9.206 1 U 3.364e+06 1.02e+03 a 0 606 554 0 1093 9.338 8.321 1 U 1.607e+06 2.20e+03 a 0 647 665 0 1094 8.321 9.338 1 U 1.376e+06 2.84e+03 a 0 665 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8.795e+06 1.21e+04 a 0 512 409 0 1114 2.403 8.660 1 U 1.013e+07 7.39e+03 a 0 409 512 0 1115 8.730 2.768 1 U 5.044e+05 7.42e+03 a 0 387 442 0 1116 2.768 8.730 1 U 1.054e+06 4.20e+03 a 0 442 387 0 1117 8.793 3.358 1 U 1.454e+07 8.65e+03 a 0 519 514 0 1118 3.358 8.793 1 U 1.543e+07 8.79e+03 a 0 514 519 0 1119 8.779 3.562 1 U 6.697e+05 1.90e+03 a 0 401 379 0 1120 3.562 8.779 1 U 7.206e+05 1.10e+03 a 0 379 401 0 1121 8.779 4.153 1 U 3.749e+06 9.05e+03 a 0 401 585 0 1122 4.153 8.779 1 U 3.066e+06 5.28e+03 a 0 585 401 0 1123 8.832 5.120 1 U 8.139e+06 1.92e+03 a 0 627 619 0 1124 5.120 8.832 1 U 4.346e+07 7.24e+03 a 0 619 627 0 1125 8.793 5.297 1 U 1.185e+07 8.40e+03 a 0 519 515 0 1126 5.297 8.793 1 U 3.209e+07 2.02e+04 a 0 515 519 0 1127 8.793 5.737 1 U 4.090e+06 6.41e+02 a 0 519 639 0 1128 5.737 8.793 1 U 3.385e+06 4.23e+03 a 0 639 519 0 1129 8.660 5.737 1 U 5.769e+05 9.64e+02 a 0 512 639 0 1130 5.737 8.660 1 U 7.317e+05 9.01e+02 a 0 639 512 0 1133 8.779 7.347 1 U 4.758e+05 1.47e+03 a 0 401 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1.157e+07 1.94e+04 a 0 0 0 0 1325 3.535 8.387 1 U 1.296e+06 7.10e+03 a 0 0 0 0 1326 8.803 3.450 1 U 9.245e+05 3.57e+03 a 0 544 209 0 1327 3.450 8.803 1 U 7.998e+05 2.90e+03 a 0 209 544 0 1328 1.305 8.729 1 U 6.822e+05 1.89e+03 a 0 0 0 0 1329 1.183 8.582 1 U 8.824e+04 1.08e+03 a 0 0 0 0 1330 1.175 8.491 1 U 3.596e+05 1.43e+03 a 0 0 0 0 1331 1.102 8.401 1 U 1.828e+06 4.05e+03 a 0 0 0 0 1332 1.186 8.400 1 U 1.464e+06 3.92e+03 a 0 0 0 0 1333 0.783 8.564 1 U 2.459e+06 7.47e+03 a 0 652 494 0 1334 0.708 8.582 1 U 1.528e+06 7.88e+03 a 0 0 0 0 1335 0.644 8.497 1 U 4.204e+06 9.90e+03 a 0 0 0 0 1336 0.875 8.399 1 U 2.074e+07 3.78e+04 a 0 0 0 0 1337 0.874 8.321 1 U 1.929e+07 4.12e+04 a 0 0 0 0 1338 0.786 8.321 1 U 4.669e+06 1.83e+04 a 0 0 0 0 1339 0.723 8.396 1 U 1.320e+06 5.10e+03 a 0 0 0 0 1340 0.701 8.116 1 U 2.328e+06 7.71e+03 a 0 0 0 0 1341 7.584 0.870 1 U 9.772e+05 9.48e+03 a 0 334 267 0 1342 0.870 7.584 1 U 4.307e+06 8.46e+03 a 0 267 334 0 1344 0.711 7.585 1 U 2.766e+06 2.28e+03 a 0 0 0 0 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3.514 0.862 1 U 9.791e+04 5.28e+03 a 0 0 0 0 1549 1.177 4.157 1 U 9.219e+05 2.83e+03 a 0 0 0 0 1550 4.157 1.176 1 U 1.052e+06 6.01e+03 a 0 0 0 0 1551 1.796 3.719 1 U 6.251e+06 1.62e+04 a 0 0 0 0 1552 3.720 1.796 1 U 8.511e+06 1.88e+04 a 0 0 0 0 1553 3.677 2.362 1 U 3.402e+06 8.90e+03 a 0 631 563 0 1554 2.362 3.677 1 U 3.398e+06 1.01e+04 a 0 563 631 0 1555 1.720 3.517 1 U 1.846e+06 1.65e+03 a 0 0 0 0 1556 3.517 1.720 1 U 2.738e+06 3.71e+03 a 0 0 0 0 1557 2.465 3.279 1 U 4.720e+05 3.31e+03 a 0 0 0 0 1558 0.644 2.957 1 U 3.881e+06 2.68e+03 a 0 0 0 0 1559 2.958 0.644 1 U 3.757e+06 1.48e+03 a 0 0 0 0 1560 0.644 2.716 1 U 6.833e+06 1.96e+03 a 0 0 0 0 1561 2.715 0.644 1 U 7.466e+06 2.80e+03 a 0 0 0 0 1562 1.303 2.312 1 U 3.158e+06 6.14e+03 a 0 0 0 0 1563 1.303 2.312 1 U 3.158e+06 6.14e+03 a 0 0 0 0 1564 2.312 1.303 1 U 4.472e+06 1.51e+04 a 0 0 0 0 1565 4.305 4.529 1 U 5.429e+06 1.75e+04 a 0 0 0 0 1566 4.529 4.305 1 U 3.471e+07 5.37e+04 a 0 0 0 0 1567 4.477 3.716 1 U 6.528e+06 5.70e+03 a 0 556 571 0 1569 4.616 4.158 1 U 4.080e+06 1.40e+04 a 0 0 0 0 1570 5.120 3.677 1 U 1.153e+06 2.41e+03 a 0 619 631 0 1571 5.297 2.403 1 U 5.357e+06 2.70e+03 a 0 515 409 0 1572 2.403 5.297 1 U 1.904e+06 9.57e+02 a 0 409 515 0 1573 6.871 2.805 1 U 6.280e+06 8.19e+03 a 0 110 72 0 1574 2.805 6.871 1 U 6.950e+06 1.24e+04 a 0 72 110 0 1575 7.231 2.616 1 U 4.765e+06 3.41e+03 a 0 0 0 0 1576 7.328 4.067 1 U 4.272e+06 1.35e+04 a 0 0 0 0 1577 4.067 7.328 1 U 5.992e+06 3.13e+04 a 0 0 0 0 1578 7.347 4.352 1 U 1.759e+06 4.02e+03 a 0 426 418 0 1579 4.352 7.347 1 U 5.614e+06 2.18e+04 a 0 418 426 0 1580 7.347 4.031 1 U 4.691e+06 1.09e+04 a 0 426 422 0 1581 4.031 7.347 1 U 6.159e+06 2.87e+04 a 0 422 426 0 1582 8.493 4.358 1 U 2.481e+07 5.54e+04 a 0 0 0 0 1583 4.358 8.493 1 U 6.017e+07 2.33e+05 a 0 0 0 0 1584 3.110 2.404 1 U 1.028e+07 1.57e+04 a 0 0 0 0 1585 2.404 3.110 1 U 7.329e+06 8.22e+03 a 0 0 0 0 1586 3.719 2.034 1 U 1.439e+07 2.22e+04 a 0 0 0 0 1587 2.034 3.719 1 U 2.178e+07 2.75e+04 a 0 0 0 0 1588 4.158 2.687 1 U 4.874e+06 1.30e+04 a 0 0 0 0 1589 4.159 2.619 1 U 5.388e+06 1.36e+04 a 0 0 0 0 1590 7.208 3.408 1 U 6.435e+06 2.15e+04 a 0 0 0 0 1591 3.407 7.208 1 U 7.603e+06 3.19e+04 a 0 0 0 0 1592 6.775 2.887 1 U 2.141e+06 8.44e+03 a 0 0 0 0 1595 7.326 2.617 1 U 7.614e+06 1.21e+04 a 0 0 0 0 1596 7.072 1.186 1 U 3.962e+06 2.74e+03 a 0 0 0 0 1597 7.205 0.863 1 U 1.172e+07 1.70e+04 a 0 0 0 0 1598 8.490 0.700 1 U 1.405e+06 6.49e+03 a 0 0 0 0 1599 0.700 8.490 1 U 1.148e+06 1.04e+04 a 0 0 0 0 1600 3.562 2.403 1 U 1.002e+06 2.44e+03 a 0 379 409 0 1601 2.403 3.562 1 U 4.576e+04 1.15e+03 a 0 409 379 0 1602 4.363 6.963 1 U 8.336e+05 1.07e+03 a 0 0 0 0 1603 4.598 6.963 1 U 6.008e+05 3.07e+03 a 0 0 0 0 1604 8.390 7.075 1 U 2.551e+06 4.84e+03 a 0 0 0 0 1605 7.762 8.473 1 U 4.109e+06 1.36e+04 a 0 0 0 0 1606 8.473 7.762 1 U 5.917e+06 1.18e+04 a 0 0 0 0 1607 9.338 5.737 1 U 3.888e+07 2.53e+03 a 0 647 639 0 1608 2.686 7.781 1 U 3.645e+06 9.57e+03 a 0 410 416 0 1609 1.700 8.564 1 U 1.863e+06 1.37e+04 a 0 679 494 0 1610 2.868 7.327 1 U 2.111e+07 2.24e+04 a 0 0 0 0 1611 7.327 2.868 1 U 1.606e+07 9.81e+03 a 0 0 0 0 1612 7.781 2.403 1 U 2.198e+06 6.31e+03 a 0 416 409 0 1613 2.403 7.781 1 U 2.010e+06 9.02e+03 a 0 409 416 0 1614 2.318 7.382 1 U 3.899e+06 1.38e+04 a 0 485 243 0 1616 3.450 2.036 1 U 2.894e+05 3.71e+03 a 0 209 44 0 1617 2.036 3.451 1 U 1.879e+05 1.19e+04 a 0 44 209 0 1618 3.120 1.482 1 U 1.106e+07 5.80e+03 a 0 642 480 0 1619 1.482 3.120 1 U 6.748e+06 2.66e+04 a 0 480 642 0 1620 3.120 2.123 1 U 1.521e+07 2.06e+04 a 0 642 484 0 1621 2.123 3.120 1 U 1.191e+07 2.77e+04 a 0 484 642 0 1622 3.281 1.585 1 U 1.593e+06 3.33e+03 a 0 343 85 0 1623 1.585 3.281 1 U 7.256e+05 7.50e+03 a 0 85 343 0 1625 1.107 3.027 1 U 4.741e+05 3.11e+03 a 0 258 234 0 1626 0.871 3.027 1 U 2.583e+06 1.25e+04 a 0 0 0 0 1627 2.104 3.280 1 U 1.486e+06 5.79e+03 a 0 0 0 0 1628 0.884 2.902 1 U 1.678e+05 5.06e+03 a 0 0 0 0 1629 0.896 2.686 1 U -1.480e+04 8.54e+03 a 0 509 410 0 1630 0.863 2.457 1 U 1.896e+05 5.24e+03 a 0 0 0 0 1631 8.401 1.102 1 U 1.644e+06 1.87e+03 a 0 0 0 0 1632 9.338 2.123 1 U 3.965e+06 5.37e+03 a 0 647 484 0 1633 2.123 9.338 1 U 3.636e+06 7.39e+03 a 0 484 647 0 1635 9.206 2.797 1 U 3.091e+06 3.58e+03 a 0 554 0 0 1636 2.802 9.206 1 U 3.014e+06 8.32e+03 a 0 612 554 0 1637 8.803 2.454 1 U 2.615e+06 7.43e+03 a 0 544 283 0 1638 2.454 8.803 1 U 2.021e+06 1.59e+04 a 0 283 544 0 1639 9.011 2.362 1 U 6.144e+05 3.30e+03 a 0 569 563 0 1640 2.362 9.011 1 U 6.677e+05 3.22e+03 a 0 563 569 0 1641 8.564 2.318 1 U 2.169e+06 2.05e+04 a 0 494 485 0 1642 2.318 8.564 1 U 2.571e+06 1.55e+04 a 0 485 494 0 1643 7.781 2.686 1 U 2.693e+06 7.05e+03 a 0 416 410 0 1644 7.760 2.869 1 U 7.058e+06 1.90e+04 a 0 0 0 0 1645 2.869 7.760 1 U 8.799e+06 2.47e+04 a 0 0 0 0 1646 7.337 2.403 1 U 1.446e+06 4.15e+03 a 0 0 0 0 1647 6.964 2.123 1 U 1.343e+06 4.29e+03 a 0 490 484 0 1648 2.123 6.964 1 U 7.455e+05 4.18e+03 a 0 484 490 0 1649 5.231 2.713 1 U 2.021e+06 3.36e+03 a 0 546 621 0 1650 2.713 5.231 1 U 2.940e+05 2.59e+03 a 0 621 546 0 1651 5.122 2.875 1 U 1.294e+06 4.37e+03 a 0 0 0 0 1652 5.122 2.798 1 U 8.473e+05 4.22e+03 a 0 0 0 0 1653 1.721 3.407 1 U 1.423e+06 3.04e+03 a 0 0 0 0 1654 3.407 1.721 1 U 1.427e+06 2.04e+03 a 0 0 0 0 1655 2.864 3.428 1 U 1.705e+07 1.31e+05 a 0 0 0 0 1656 1.797 2.616 1 U 1.347e+06 3.49e+03 a 0 0 0 0 1657 2.616 1.797 1 U 2.590e+06 9.56e+03 a 0 0 0 0 1658 0.790 2.899 1 U 1.228e+06 2.10e+03 a 0 0 0 0 1659 2.899 0.790 1 U 7.336e+05 4.57e+03 a 0 0 0 0 1660 2.873 1.174 1 U 7.674e+05 3.02e+03 a 0 573 303 0 1661 1.174 2.873 1 U 2.792e+05 2.57e+03 a 0 303 573 0 1662 2.040 2.872 1 U 5.231e+06 1.93e+04 a 0 0 0 0 1663 2.872 2.040 1 U 3.968e+06 2.26e+04 a 0 0 0 0 1664 1.947 2.798 1 U 8.823e+06 2.51e+04 a 0 0 0 0 1665 2.798 1.947 1 U 1.012e+07 3.59e+04 a 0 0 0 0 1666 3.280 7.080 1 U 1.969e+06 1.34e+04 a 0 0 0 0 1667 7.079 3.280 1 U 1.581e+06 8.19e+03 a 0 0 0 0 1669 9.206 3.678 1 U 4.828e+05 1.47e+03 a 0 554 631 0 1670 3.677 9.206 1 U 1.292e+06 1.74e+03 a 0 631 554 0 1671 7.013 9.718 1 U 2.661e+06 1.98e+03 a 0 0 0 0 1672 9.718 7.012 1 U 3.842e+06 2.60e+03 a 0 0 0 0 1673 7.088 9.863 1 U 1.520e+06 2.68e+03 a 0 0 0 0 1674 9.863 7.088 1 U 1.300e+06 3.71e+03 a 0 0 0 0 1675 8.581 7.581 1 U 5.565e+05 1.40e+03 a 0 0 0 0 1676 8.490 7.586 1 U 5.682e+05 2.49e+03 a 0 0 0 0 1677 7.896 7.462 1 U 2.980e+06 1.32e+04 a 0 253 289 0 1678 7.464 7.896 1 U 1.962e+06 1.48e+04 a 0 289 253 0 1679 8.051 7.781 1 U 1.294e+07 5.51e+04 a 0 451 416 0 1680 7.781 8.051 1 U 8.746e+06 4.98e+04 a 0 416 451 0 1681 7.230 7.977 1 U 1.535e+06 8.37e+03 a 0 0 0 0 1682 7.977 7.230 1 U 9.904e+05 1.56e+04 a 0 0 0 0 1683 7.226 7.692 1 U 7.706e+05 3.69e+03 a 0 0 0 0 1684 7.692 7.225 1 U 1.740e+06 1.24e+04 a 0 0 0 0 1685 7.209 8.115 1 U 1.999e+06 7.70e+03 a 0 0 0 0 1686 8.114 7.209 1 U 3.175e+06 1.49e+04 a 0 0 0 0 1687 8.243 6.871 1 U 1.502e+06 6.11e+03 a 0 101 110 0 1688 6.871 8.243 1 U 4.477e+05 4.44e+03 a 0 110 101 0 1689 2.046 8.321 1 U 3.684e+07 6.78e+04 a 0 0 0 0 1690 8.321 2.046 1 U 5.250e+07 9.88e+04 a 0 0 0 0 1691 8.636 8.114 1 U 1.705e+07 2.81e+04 a 0 0 0 0 1692 7.586 7.326 1 U 1.453e+07 6.24e+04 a 0 583 249 0 1693 7.326 7.586 1 U 9.443e+06 4.13e+04 a 0 249 583 0 1694 4.635 7.584 1 U 4.430e+06 2.42e+04 a 0 340 334 0 1695 4.453 7.586 1 U 1.687e+06 8.59e+03 a 0 276 583 0 1697 4.071 7.456 1 U 1.466e+06 3.86e+03 a 0 0 0 0 1698 7.456 4.069 1 U 7.405e+05 2.95e+03 a 0 0 0 0 1701 3.716 7.527 1 U 2.323e+05 1.13e+03 a 0 571 579 0 1702 7.455 3.027 1 U 5.125e+05 8.73e+03 a 0 250 234 0 1703 3.027 7.455 1 U 5.298e+06 2.34e+04 a 0 234 250 0 1706 2.401 7.821 1 U 1.352e+06 7.10e+03 a 0 0 0 0 1708 2.547 7.819 1 U 1.972e+06 5.17e+03 a 0 0 0 0 1710 2.436 7.981 1 U 1.592e+06 1.03e+04 a 0 0 0 0 1711 2.318 7.592 1 U 1.219e+06 4.40e+03 a 0 0 0 0 1712 2.045 7.592 1 U 8.181e+05 6.30e+03 a 0 0 0 0 1713 1.952 7.592 1 U 6.719e+05 4.35e+03 a 0 0 0 0 1714 1.584 7.206 1 U 5.167e+06 1.63e+04 a 0 0 0 0 1715 7.207 1.584 1 U 2.663e+06 8.37e+03 a 0 0 0 0 1716 1.952 7.014 1 U 8.656e+05 3.01e+03 a 0 140 388 0 1717 7.014 1.952 1 U 3.940e+05 3.97e+03 a 0 388 140 0 1718 2.713 7.014 1 U 2.357e+06 4.44e+03 a 0 621 388 0 1719 7.014 2.713 1 U 9.335e+05 4.30e+03 a 0 388 621 0 1720 2.968 7.014 1 U 1.707e+06 8.68e+03 a 0 0 0 0 1721 4.774 7.012 1 U 3.979e+06 4.78e+03 a 0 0 0 0 1722 4.773 6.962 1 U 8.626e+05 4.07e+03 a 0 0 0 0 1723 4.775 6.775 1 U 1.596e+06 3.15e+03 a 0 0 0 0 1724 7.696 7.046 1 U 1.982e+06 4.06e+03 a 0 0 0 0 1725 4.599 0.902 1 U 6.341e+06 8.28e+03 a 0 0 0 0 1726 8.319 0.787 1 U 3.575e+06 1.09e+04 a 0 0 0 0 1727 8.400 1.189 1 U 7.718e+05 3.37e+03 a 0 0 0 0 1728 8.797 0.896 1 U 1.165e+05 4.81e+03 a 0 0 0 0 1729 1.818 5.231 1 U 2.672e+05 1.16e+03 a 0 671 546 0 1730 5.231 1.818 1 U 8.056e+05 2.77e+03 a 0 546 671 0 1731 4.477 5.231 1 U 2.225e+05 1.61e+03 a 0 556 546 0 1733 4.553 5.231 1 U 3.612e+05 1.35e+03 a 0 521 546 0 1734 2.406 8.453 1 U 3.340e+07 3.07e+04 a 0 395 391 0 1735 3.338 8.453 1 U 1.347e+07 4.10e+04 a 0 396 391 0 1736 4.153 4.153 1 U 3.854e+07 1.07e+06 a 0 393 393 0 1737 3.338 3.338 1 U -4.269e+07 2.51e+06 a 0 396 396 0 1738 2.406 2.406 1 U -1.344e+08 2.06e+06 a 0 395 395 0 1739 8.453 4.153 1 U 1.635e+07 7.06e+04 a 0 391 393 0 1740 8.453 3.337 1 U 1.215e+07 4.30e+04 a 0 391 396 0 1741 8.453 2.406 1 U 3.060e+07 3.43e+04 a 0 391 395 0 1742 4.153 2.406 1 U 2.575e+07 2.75e+04 a 0 393 395 0 1743 2.406 4.153 1 U 2.386e+07 2.36e+04 a 0 395 393 0 1744 4.153 3.338 1 U 3.952e+06 3.18e+04 a 0 393 396 0 1745 2.406 3.338 1 U 4.264e+06 2.28e+04 a 0 395 396 0 1746 3.338 2.407 1 U 5.625e+06 2.20e+04 a 0 396 395 0 1747 3.338 4.153 1 U 3.637e+06 2.22e+04 a 0 396 393 0 1748 7.230 2.320 1 U 1.585e+06 2.26e+03 a 0 230 562 0 1749 2.320 7.230 1 U 2.872e+06 4.57e+03 a 0 562 230 0 1750 3.881 5.737 1 U -5.610e+02 8.72e+02 a 0 291 639 0 1751 7.527 2.665 1 U 6.236e+06 1.45e+04 a 0 579 119 0 1752 2.665 7.527 1 U 9.234e+06 2.82e+04 a 0 119 579 0 1753 9.011 2.036 1 U 2.249e+06 2.92e+03 a 0 569 44 0 1754 2.036 9.011 1 U 2.600e+06 3.54e+03 a 0 44 569 0 1755 4.046 7.586 1 U 1.424e+06 4.26e+03 a 0 149 583 0 1756 4.618 7.382 1 U 2.071e+06 1.75e+04 a 0 103 603 0 1757 7.584 3.120 1 U 1.825e+06 1.09e+04 a 0 334 642 0 1758 3.120 7.584 1 U 4.852e+06 7.03e+03 a 0 642 334 0 1759 2.320 7.983 1 U 1.214e+06 6.09e+03 a 0 562 204 0 1760 7.983 2.320 1 U 7.209e+05 6.15e+03 a 0 204 562 0 1763 4.457 3.281 1 U 6.712e+06 4.09e+04 a 0 276 343 0 1764 4.457 2.738 1 U 6.331e+06 3.90e+04 a 0 276 342 0 1765 8.391 3.281 1 U 7.695e+06 3.11e+04 a 0 274 343 0 1766 8.391 2.739 1 U 2.156e+07 8.66e+04 a 0 274 342 0 1767 7.075 8.392 1 U 1.969e+06 1.32e+03 a 0 314 274 0 1768 3.881 8.396 1 U 2.111e+07 6.87e+04 a 0 291 363 0 1769 8.396 3.881 1 U 3.928e+07 5.93e+04 a 0 363 291 0 1771 4.808 8.396 1 U 1.737e+06 1.53e+04 a 0 316 363 0 1773 4.635 8.454 1 U 1.753e+07 9.66e+04 a 0 340 391 0 1774 4.639 3.562 1 U 1.003e+07 5.91e+03 a 0 340 379 0 1775 4.639 3.346 1 U 6.708e+06 6.24e+04 a 0 340 378 0 1776 4.635 8.483 1 U 1.333e+07 1.44e+05 a 0 340 374 0 1779 8.387 9.428 1 U 8.508e+06 2.99e+03 a 0 363 338 0 1780 9.425 8.389 1 U 1.016e+07 3.64e+03 a 0 338 363 0 1781 4.641 8.396 1 U 1.003e+07 8.11e+04 a 0 340 363 0 1784 4.467 4.033 1 U 5.977e+06 3.72e+04 a 0 376 422 0 1786 8.483 8.779 1 U 8.705e+06 7.13e+04 a 0 374 401 0 1787 8.779 8.483 1 U 8.876e+06 8.30e+04 a 0 401 374 0 ; 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 2 . 14 ppm . . . 4.75 . 2 30847 1 2 . . H 1 H 1 . 14 ppm . . . 4.75 . 1 30847 1 stop_ save_