data_31172 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31172 _Entry.Title ; NMR Solution Structure of Excelsatoxin A in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-05-19 _Entry.Accession_date 2024-05-19 _Entry.Last_release_date 2024-06-20 _Entry.Original_release_date 2024-06-20 _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 P. Saipriyaa P. V. . . 31172 2 Y. Chin Y. K. . . 31172 3 M. Mehdi M. . . . 31172 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TOXIN . 31172 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31172 spectral_peak_list 1 31172 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 146 31172 '15N chemical shifts' 30 31172 '1H chemical shifts' 238 31172 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 . . 2025-05-29 . original BMRB . 31172 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9BV4 'BMRB Entry Tracking System' 31172 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31172 _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 ; NMR Solution Structure of Excelsatoxin A in DPC micelles. ; _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 P. Saipriyaa P. V. . . 31172 1 2 Y. Chin Y. K. . . 31172 1 3 M. Mehdi M. . . . 31172 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31172 _Assembly.ID 1 _Assembly.Name 'Excelsatoxin A' _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 . . . . . . 31172 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 4 4 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 31172 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . . . 31172 1 3 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . . . 31172 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31172 _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 ; LPRCDSPFCSLFRIGLCGDK CTCVPLPIFGLCVPDV ; _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 36 _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 3888.710 _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 ExTxA common 31172 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 . LEU . 31172 1 2 . PRO . 31172 1 3 . ARG . 31172 1 4 . CYS . 31172 1 5 . ASP . 31172 1 6 . SER . 31172 1 7 . PRO . 31172 1 8 . PHE . 31172 1 9 . CYS . 31172 1 10 . SER . 31172 1 11 . LEU . 31172 1 12 . PHE . 31172 1 13 . ARG . 31172 1 14 . ILE . 31172 1 15 . GLY . 31172 1 16 . LEU . 31172 1 17 . CYS . 31172 1 18 . GLY . 31172 1 19 . ASP . 31172 1 20 . LYS . 31172 1 21 . CYS . 31172 1 22 . THR . 31172 1 23 . CYS . 31172 1 24 . VAL . 31172 1 25 . PRO . 31172 1 26 . LEU . 31172 1 27 . PRO . 31172 1 28 . ILE . 31172 1 29 . PHE . 31172 1 30 . GLY . 31172 1 31 . LEU . 31172 1 32 . CYS . 31172 1 33 . VAL . 31172 1 34 . PRO . 31172 1 35 . ASP . 31172 1 36 . VAL . 31172 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 . LEU 1 1 31172 1 . PRO 2 2 31172 1 . ARG 3 3 31172 1 . CYS 4 4 31172 1 . ASP 5 5 31172 1 . SER 6 6 31172 1 . PRO 7 7 31172 1 . PHE 8 8 31172 1 . CYS 9 9 31172 1 . SER 10 10 31172 1 . LEU 11 11 31172 1 . PHE 12 12 31172 1 . ARG 13 13 31172 1 . ILE 14 14 31172 1 . GLY 15 15 31172 1 . LEU 16 16 31172 1 . CYS 17 17 31172 1 . GLY 18 18 31172 1 . ASP 19 19 31172 1 . LYS 20 20 31172 1 . CYS 21 21 31172 1 . THR 22 22 31172 1 . CYS 23 23 31172 1 . VAL 24 24 31172 1 . PRO 25 25 31172 1 . LEU 26 26 31172 1 . PRO 27 27 31172 1 . ILE 28 28 31172 1 . PHE 29 29 31172 1 . GLY 30 30 31172 1 . LEU 31 31 31172 1 . CYS 32 32 31172 1 . VAL 33 33 31172 1 . PRO 34 34 31172 1 . ASP 35 35 31172 1 . VAL 36 36 31172 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 31172 _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 . 647263 organism . 'Dendrocnide excelsa' 'Dendrocnide excelsa' . . Eukaryota Viridiplantae Dendrocnide excelsa . . . . . . . . . . . . . 31172 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 31172 _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 . . . . . . . . . . 31172 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31172 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '300 uM [U-13C; U-15N] ExTxA, 5 % w/v DPC, 25 mM Bis Tris, 5 % v/v D2O, 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 ExTxA '[U-13C; U-15N]' . . 1 $entity_1 . . 300 . . uM . . . . 31172 1 2 DPC 'natural abundance' . . . . . . 5 . . '% w/v' . . . . 31172 1 3 'Bis Tris' 'natural abundance' . . . . . . 25 . . mM . . . . 31172 1 4 D2O 'natural abundance' . . . . . . 5 . . '% v/v' . . . . 31172 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 31172 _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' 25 . mM 31172 1 pH 6.5 . pH 31172 1 pressure 101325 . Pa 31172 1 temperature 298 . K 31172 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31172 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31172 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31172 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31172 _Software.ID 2 _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' . . 31172 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31172 2 'structure calculation' . 31172 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31172 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 31172 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 31172 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31172 _Software.ID 4 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31172 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31172 4 processing . 31172 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 31172 _Software.ID 5 _Software.Type . _Software.Name TALOS-N _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Yang Shen and Ad Bax' . . 31172 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'geometry optimization' . 31172 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 31172 _Software.ID 6 _Software.Type . _Software.Name 'Rowland NMR Toolkit (RNMRTK)' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Rowland . . 31172 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31172 6 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 31172 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 31172 _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 NEO' . 900 . . . 31172 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 31172 _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-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31172 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31172 1 3 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31172 1 4 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31172 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31172 1 6 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31172 1 7 '3D HCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31172 1 8 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31172 1 9 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31172 1 10 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31172 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 31172 _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 C 13 water protons . . . . ppm 4.77 internal indirect 0.25 . . . . . 31172 1 H 1 water protons . . . . ppm 4.77 internal direct 1 . . . . . 31172 1 N 15 water protons . . . . ppm 4.77 internal indirect 0.1 . . . . . 31172 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 31172 _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-15N HSQC' . . . 31172 1 2 '2D 1H-13C HSQC' . . . 31172 1 3 '3D 1H-13C NOESY aliphatic' . . . 31172 1 4 '3D 1H-13C NOESY aromatic' . . . 31172 1 5 '3D 1H-15N NOESY' . . . 31172 1 6 '3D HNCACB' . . . 31172 1 7 '3D HCACO' . . . 31172 1 8 '3D CBCA(CO)NH' . . . 31172 1 9 '3D HNCO' . . . 31172 1 10 '3D HBHA(CO)NH' . . . 31172 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 LEU HA H 1 4.243 0.000 . 1 . . . . A 1 LEU HA . 31172 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.654 0.001 . 2 . . . . A 1 LEU HB2 . 31172 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.705 0.001 . 2 . . . . A 1 LEU HB3 . 31172 1 4 . 1 . 1 1 1 LEU HG H 1 1.815 0.001 . 1 . . . . A 1 LEU HG . 31172 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.985 0.000 . 2 . . . . A 1 LEU HD11 . 31172 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.985 0.000 . 2 . . . . A 1 LEU HD12 . 31172 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.985 0.000 . 2 . . . . A 1 LEU HD13 . 31172 1 8 . 1 . 1 1 1 LEU HD21 H 1 0.981 0.000 . 2 . . . . A 1 LEU HD21 . 31172 1 9 . 1 . 1 1 1 LEU HD22 H 1 0.981 0.000 . 2 . . . . A 1 LEU HD22 . 31172 1 10 . 1 . 1 1 1 LEU HD23 H 1 0.981 0.000 . 2 . . . . A 1 LEU HD23 . 31172 1 11 . 1 . 1 1 1 LEU CA C 13 53.236 0.000 . 1 . . . . A 1 LEU CA . 31172 1 12 . 1 . 1 1 1 LEU CB C 13 42.158 0.000 . 1 . . . . A 1 LEU CB . 31172 1 13 . 1 . 1 1 1 LEU CG C 13 26.204 0.000 . 1 . . . . A 1 LEU CG . 31172 1 14 . 1 . 1 1 1 LEU CD1 C 13 23.523 0.000 . 1 . . . . A 1 LEU CD1 . 31172 1 15 . 1 . 1 1 1 LEU CD2 C 13 25.341 0.000 . 1 . . . . A 1 LEU CD2 . 31172 1 16 . 1 . 1 2 2 PRO HA H 1 4.461 0.000 . 1 . . . . A 2 PRO HA . 31172 1 17 . 1 . 1 2 2 PRO HB2 H 1 1.854 0.000 . 2 . . . . A 2 PRO HB2 . 31172 1 18 . 1 . 1 2 2 PRO HB3 H 1 2.296 0.000 . 2 . . . . A 2 PRO HB3 . 31172 1 19 . 1 . 1 2 2 PRO HG2 H 1 2.079 0.000 . 2 . . . . A 2 PRO HG2 . 31172 1 20 . 1 . 1 2 2 PRO HG3 H 1 2.079 0.000 . 2 . . . . A 2 PRO HG3 . 31172 1 21 . 1 . 1 2 2 PRO HD2 H 1 3.502 0.000 . 2 . . . . A 2 PRO HD2 . 31172 1 22 . 1 . 1 2 2 PRO HD3 H 1 3.787 0.000 . 2 . . . . A 2 PRO HD3 . 31172 1 23 . 1 . 1 2 2 PRO C C 13 175.464 0.000 . 1 . . . . A 2 PRO C . 31172 1 24 . 1 . 1 2 2 PRO CA C 13 63.019 0.000 . 1 . . . . A 2 PRO CA . 31172 1 25 . 1 . 1 2 2 PRO CB C 13 32.406 0.000 . 1 . . . . A 2 PRO CB . 31172 1 26 . 1 . 1 2 2 PRO CG C 13 27.815 0.000 . 1 . . . . A 2 PRO CG . 31172 1 27 . 1 . 1 2 2 PRO CD C 13 50.589 0.002 . 1 . . . . A 2 PRO CD . 31172 1 28 . 1 . 1 3 3 ARG H H 1 8.380 0.001 . 1 . . . . A 3 ARG H . 31172 1 29 . 1 . 1 3 3 ARG HA H 1 4.349 0.000 . 1 . . . . A 3 ARG HA . 31172 1 30 . 1 . 1 3 3 ARG HB2 H 1 1.811 0.000 . 2 . . . . A 3 ARG HB2 . 31172 1 31 . 1 . 1 3 3 ARG HB3 H 1 1.722 0.000 . 2 . . . . A 3 ARG HB3 . 31172 1 32 . 1 . 1 3 3 ARG HG2 H 1 1.645 0.000 . 2 . . . . A 3 ARG HG2 . 31172 1 33 . 1 . 1 3 3 ARG HG3 H 1 1.645 0.000 . 2 . . . . A 3 ARG HG3 . 31172 1 34 . 1 . 1 3 3 ARG HD2 H 1 3.182 0.000 . 2 . . . . A 3 ARG HD2 . 31172 1 35 . 1 . 1 3 3 ARG HD3 H 1 3.182 0.000 . 2 . . . . A 3 ARG HD3 . 31172 1 36 . 1 . 1 3 3 ARG C C 13 175.953 0.000 . 1 . . . . A 3 ARG C . 31172 1 37 . 1 . 1 3 3 ARG CA C 13 55.547 0.000 . 1 . . . . A 3 ARG CA . 31172 1 38 . 1 . 1 3 3 ARG CB C 13 31.346 0.002 . 1 . . . . A 3 ARG CB . 31172 1 39 . 1 . 1 3 3 ARG CG C 13 26.910 0.000 . 1 . . . . A 3 ARG CG . 31172 1 40 . 1 . 1 3 3 ARG CD C 13 43.346 0.000 . 1 . . . . A 3 ARG CD . 31172 1 41 . 1 . 1 3 3 ARG N N 15 120.497 0.001 . 1 . . . . A 3 ARG N . 31172 1 42 . 1 . 1 4 4 CYS H H 1 8.191 0.002 . 1 . . . . A 4 CYS H . 31172 1 43 . 1 . 1 4 4 CYS HA H 1 4.878 0.000 . 1 . . . . A 4 CYS HA . 31172 1 44 . 1 . 1 4 4 CYS HB2 H 1 2.616 0.000 . 2 . . . . A 4 CYS HB2 . 31172 1 45 . 1 . 1 4 4 CYS HB3 H 1 3.474 0.000 . 2 . . . . A 4 CYS HB3 . 31172 1 46 . 1 . 1 4 4 CYS C C 13 175.059 0.000 . 1 . . . . A 4 CYS C . 31172 1 47 . 1 . 1 4 4 CYS CA C 13 52.864 0.000 . 1 . . . . A 4 CYS CA . 31172 1 48 . 1 . 1 4 4 CYS CB C 13 40.565 0.000 . 1 . . . . A 4 CYS CB . 31172 1 49 . 1 . 1 4 4 CYS N N 15 119.564 0.006 . 1 . . . . A 4 CYS N . 31172 1 50 . 1 . 1 5 5 ASP H H 1 7.881 0.000 . 1 . . . . A 5 ASP H . 31172 1 51 . 1 . 1 5 5 ASP HA H 1 4.289 0.000 . 1 . . . . A 5 ASP HA . 31172 1 52 . 1 . 1 5 5 ASP HB2 H 1 2.688 0.000 . 2 . . . . A 5 ASP HB2 . 31172 1 53 . 1 . 1 5 5 ASP HB3 H 1 2.478 0.000 . 2 . . . . A 5 ASP HB3 . 31172 1 54 . 1 . 1 5 5 ASP C C 13 174.999 0.000 . 1 . . . . A 5 ASP C . 31172 1 55 . 1 . 1 5 5 ASP CA C 13 56.913 0.000 . 1 . . . . A 5 ASP CA . 31172 1 56 . 1 . 1 5 5 ASP CB C 13 40.724 0.000 . 1 . . . . A 5 ASP CB . 31172 1 57 . 1 . 1 5 5 ASP N N 15 121.535 0.000 . 1 . . . . A 5 ASP N . 31172 1 58 . 1 . 1 6 6 SER H H 1 6.934 0.000 . 1 . . . . A 6 SER H . 31172 1 59 . 1 . 1 6 6 SER HA H 1 4.758 0.000 . 1 . . . . A 6 SER HA . 31172 1 60 . 1 . 1 6 6 SER HB2 H 1 3.478 0.000 . 2 . . . . A 6 SER HB2 . 31172 1 61 . 1 . 1 6 6 SER HB3 H 1 3.657 0.000 . 2 . . . . A 6 SER HB3 . 31172 1 62 . 1 . 1 6 6 SER CA C 13 53.145 0.000 . 1 . . . . A 6 SER CA . 31172 1 63 . 1 . 1 6 6 SER CB C 13 66.366 0.000 . 1 . . . . A 6 SER CB . 31172 1 64 . 1 . 1 6 6 SER N N 15 109.711 0.002 . 1 . . . . A 6 SER N . 31172 1 65 . 1 . 1 7 7 PRO HA H 1 4.433 0.000 . 1 . . . . A 7 PRO HA . 31172 1 66 . 1 . 1 7 7 PRO HB2 H 1 1.990 0.000 . 2 . . . . A 7 PRO HB2 . 31172 1 67 . 1 . 1 7 7 PRO HB3 H 1 0.909 0.000 . 2 . . . . A 7 PRO HB3 . 31172 1 68 . 1 . 1 7 7 PRO HG2 H 1 1.708 0.000 . 2 . . . . A 7 PRO HG2 . 31172 1 69 . 1 . 1 7 7 PRO HG3 H 1 1.832 0.000 . 2 . . . . A 7 PRO HG3 . 31172 1 70 . 1 . 1 7 7 PRO HD2 H 1 3.717 0.000 . 2 . . . . A 7 PRO HD2 . 31172 1 71 . 1 . 1 7 7 PRO C C 13 176.610 0.000 . 1 . . . . A 7 PRO C . 31172 1 72 . 1 . 1 7 7 PRO CA C 13 63.213 0.000 . 1 . . . . A 7 PRO CA . 31172 1 73 . 1 . 1 7 7 PRO CB C 13 31.433 0.000 . 1 . . . . A 7 PRO CB . 31172 1 74 . 1 . 1 7 7 PRO CG C 13 26.901 0.000 . 1 . . . . A 7 PRO CG . 31172 1 75 . 1 . 1 7 7 PRO CD C 13 50.134 0.000 . 1 . . . . A 7 PRO CD . 31172 1 76 . 1 . 1 8 8 PHE H H 1 7.103 0.000 . 1 . . . . A 8 PHE H . 31172 1 77 . 1 . 1 8 8 PHE HA H 1 5.548 0.000 . 1 . . . . A 8 PHE HA . 31172 1 78 . 1 . 1 8 8 PHE HB2 H 1 3.274 0.000 . 2 . . . . A 8 PHE HB2 . 31172 1 79 . 1 . 1 8 8 PHE HB3 H 1 2.750 0.000 . 2 . . . . A 8 PHE HB3 . 31172 1 80 . 1 . 1 8 8 PHE HD1 H 1 7.256 0.000 . 1 . . . . A 8 PHE HD1 . 31172 1 81 . 1 . 1 8 8 PHE HD2 H 1 7.256 0.000 . 1 . . . . A 8 PHE HD2 . 31172 1 82 . 1 . 1 8 8 PHE C C 13 173.324 0.000 . 1 . . . . A 8 PHE C . 31172 1 83 . 1 . 1 8 8 PHE CA C 13 54.701 0.000 . 1 . . . . A 8 PHE CA . 31172 1 84 . 1 . 1 8 8 PHE CB C 13 43.873 0.000 . 1 . . . . A 8 PHE CB . 31172 1 85 . 1 . 1 8 8 PHE CD2 C 13 132.134 0.000 . 1 . . . . A 8 PHE CD2 . 31172 1 86 . 1 . 1 8 8 PHE N N 15 112.850 0.002 . 1 . . . . A 8 PHE N . 31172 1 87 . 1 . 1 9 9 CYS H H 1 7.886 0.000 . 1 . . . . A 9 CYS H . 31172 1 88 . 1 . 1 9 9 CYS HA H 1 4.723 0.000 . 1 . . . . A 9 CYS HA . 31172 1 89 . 1 . 1 9 9 CYS HB2 H 1 3.040 0.000 . 2 . . . . A 9 CYS HB2 . 31172 1 90 . 1 . 1 9 9 CYS HB3 H 1 3.604 0.001 . 2 . . . . A 9 CYS HB3 . 31172 1 91 . 1 . 1 9 9 CYS C C 13 170.471 0.000 . 1 . . . . A 9 CYS C . 31172 1 92 . 1 . 1 9 9 CYS CA C 13 55.000 0.000 . 1 . . . . A 9 CYS CA . 31172 1 93 . 1 . 1 9 9 CYS CB C 13 50.349 0.001 . 1 . . . . A 9 CYS CB . 31172 1 94 . 1 . 1 9 9 CYS N N 15 114.743 0.003 . 1 . . . . A 9 CYS N . 31172 1 95 . 1 . 1 10 10 SER H H 1 7.296 0.000 . 1 . . . . A 10 SER H . 31172 1 96 . 1 . 1 10 10 SER HA H 1 4.561 0.000 . 1 . . . . A 10 SER HA . 31172 1 97 . 1 . 1 10 10 SER HB2 H 1 4.205 0.000 . 2 . . . . A 10 SER HB2 . 31172 1 98 . 1 . 1 10 10 SER HB3 H 1 3.795 0.000 . 2 . . . . A 10 SER HB3 . 31172 1 99 . 1 . 1 10 10 SER C C 13 173.885 0.000 . 1 . . . . A 10 SER C . 31172 1 100 . 1 . 1 10 10 SER CA C 13 57.781 0.000 . 1 . . . . A 10 SER CA . 31172 1 101 . 1 . 1 10 10 SER CB C 13 66.057 0.000 . 1 . . . . A 10 SER CB . 31172 1 102 . 1 . 1 10 10 SER N N 15 108.941 0.003 . 1 . . . . A 10 SER N . 31172 1 103 . 1 . 1 11 11 LEU H H 1 9.118 0.001 . 1 . . . . A 11 LEU H . 31172 1 104 . 1 . 1 11 11 LEU HA H 1 3.957 0.001 . 1 . . . . A 11 LEU HA . 31172 1 105 . 1 . 1 11 11 LEU HB2 H 1 1.425 0.000 . 2 . . . . A 11 LEU HB2 . 31172 1 106 . 1 . 1 11 11 LEU HB3 H 1 1.308 0.000 . 2 . . . . A 11 LEU HB3 . 31172 1 107 . 1 . 1 11 11 LEU HG H 1 1.420 0.002 . 1 . . . . A 11 LEU HG . 31172 1 108 . 1 . 1 11 11 LEU HD11 H 1 0.724 0.000 . 2 . . . . A 11 LEU HD11 . 31172 1 109 . 1 . 1 11 11 LEU HD12 H 1 0.724 0.000 . 2 . . . . A 11 LEU HD12 . 31172 1 110 . 1 . 1 11 11 LEU HD13 H 1 0.724 0.000 . 2 . . . . A 11 LEU HD13 . 31172 1 111 . 1 . 1 11 11 LEU HD21 H 1 0.803 0.001 . 2 . . . . A 11 LEU HD21 . 31172 1 112 . 1 . 1 11 11 LEU HD22 H 1 0.803 0.001 . 2 . . . . A 11 LEU HD22 . 31172 1 113 . 1 . 1 11 11 LEU HD23 H 1 0.803 0.001 . 2 . . . . A 11 LEU HD23 . 31172 1 114 . 1 . 1 11 11 LEU C C 13 177.274 0.000 . 1 . . . . A 11 LEU C . 31172 1 115 . 1 . 1 11 11 LEU CA C 13 57.359 0.000 . 1 . . . . A 11 LEU CA . 31172 1 116 . 1 . 1 11 11 LEU CB C 13 41.668 0.000 . 1 . . . . A 11 LEU CB . 31172 1 117 . 1 . 1 11 11 LEU CG C 13 26.940 0.002 . 1 . . . . A 11 LEU CG . 31172 1 118 . 1 . 1 11 11 LEU CD1 C 13 24.298 0.000 . 1 . . . . A 11 LEU CD1 . 31172 1 119 . 1 . 1 11 11 LEU CD2 C 13 24.311 0.008 . 1 . . . . A 11 LEU CD2 . 31172 1 120 . 1 . 1 11 11 LEU N N 15 122.509 0.007 . 1 . . . . A 11 LEU N . 31172 1 121 . 1 . 1 12 12 PHE H H 1 7.968 0.001 . 1 . . . . A 12 PHE H . 31172 1 122 . 1 . 1 12 12 PHE HA H 1 4.557 0.000 . 1 . . . . A 12 PHE HA . 31172 1 123 . 1 . 1 12 12 PHE HB2 H 1 3.278 0.000 . 2 . . . . A 12 PHE HB2 . 31172 1 124 . 1 . 1 12 12 PHE HB3 H 1 2.945 0.000 . 2 . . . . A 12 PHE HB3 . 31172 1 125 . 1 . 1 12 12 PHE HD1 H 1 7.340 0.000 . 1 . . . . A 12 PHE HD1 . 31172 1 126 . 1 . 1 12 12 PHE HD2 H 1 7.340 0.000 . 1 . . . . A 12 PHE HD2 . 31172 1 127 . 1 . 1 12 12 PHE C C 13 175.985 0.000 . 1 . . . . A 12 PHE C . 31172 1 128 . 1 . 1 12 12 PHE CA C 13 58.409 0.000 . 1 . . . . A 12 PHE CA . 31172 1 129 . 1 . 1 12 12 PHE CB C 13 39.441 0.000 . 1 . . . . A 12 PHE CB . 31172 1 130 . 1 . 1 12 12 PHE CD2 C 13 131.602 0.000 . 1 . . . . A 12 PHE CD2 . 31172 1 131 . 1 . 1 12 12 PHE N N 15 114.959 0.001 . 1 . . . . A 12 PHE N . 31172 1 132 . 1 . 1 13 13 ARG H H 1 7.712 0.000 . 1 . . . . A 13 ARG H . 31172 1 133 . 1 . 1 13 13 ARG HA H 1 4.587 0.000 . 1 . . . . A 13 ARG HA . 31172 1 134 . 1 . 1 13 13 ARG HB2 H 1 1.903 0.000 . 2 . . . . A 13 ARG HB2 . 31172 1 135 . 1 . 1 13 13 ARG HB3 H 1 1.678 0.000 . 2 . . . . A 13 ARG HB3 . 31172 1 136 . 1 . 1 13 13 ARG HG2 H 1 1.646 0.000 . 2 . . . . A 13 ARG HG2 . 31172 1 137 . 1 . 1 13 13 ARG HG3 H 1 1.570 0.000 . 2 . . . . A 13 ARG HG3 . 31172 1 138 . 1 . 1 13 13 ARG HD2 H 1 3.225 0.000 . 2 . . . . A 13 ARG HD2 . 31172 1 139 . 1 . 1 13 13 ARG HD3 H 1 3.162 0.000 . 2 . . . . A 13 ARG HD3 . 31172 1 140 . 1 . 1 13 13 ARG C C 13 176.033 0.000 . 1 . . . . A 13 ARG C . 31172 1 141 . 1 . 1 13 13 ARG CA C 13 54.345 0.000 . 1 . . . . A 13 ARG CA . 31172 1 142 . 1 . 1 13 13 ARG CB C 13 30.574 0.000 . 1 . . . . A 13 ARG CB . 31172 1 143 . 1 . 1 13 13 ARG CG C 13 27.360 0.000 . 1 . . . . A 13 ARG CG . 31172 1 144 . 1 . 1 13 13 ARG CD C 13 43.901 0.000 . 1 . . . . A 13 ARG CD . 31172 1 145 . 1 . 1 13 13 ARG N N 15 122.376 0.000 . 1 . . . . A 13 ARG N . 31172 1 146 . 1 . 1 14 14 ILE H H 1 7.845 0.000 . 1 . . . . A 14 ILE H . 31172 1 147 . 1 . 1 14 14 ILE HA H 1 4.191 0.001 . 1 . . . . A 14 ILE HA . 31172 1 148 . 1 . 1 14 14 ILE HB H 1 1.967 0.001 . 1 . . . . A 14 ILE HB . 31172 1 149 . 1 . 1 14 14 ILE HG12 H 1 1.316 0.001 . 2 . . . . A 14 ILE HG12 . 31172 1 150 . 1 . 1 14 14 ILE HG13 H 1 1.478 0.002 . 2 . . . . A 14 ILE HG13 . 31172 1 151 . 1 . 1 14 14 ILE HG21 H 1 0.966 0.000 . 1 . . . . A 14 ILE HG21 . 31172 1 152 . 1 . 1 14 14 ILE HG22 H 1 0.966 0.000 . 1 . . . . A 14 ILE HG22 . 31172 1 153 . 1 . 1 14 14 ILE HG23 H 1 0.966 0.000 . 1 . . . . A 14 ILE HG23 . 31172 1 154 . 1 . 1 14 14 ILE HD11 H 1 0.873 0.000 . 1 . . . . A 14 ILE HD11 . 31172 1 155 . 1 . 1 14 14 ILE HD12 H 1 0.873 0.000 . 1 . . . . A 14 ILE HD12 . 31172 1 156 . 1 . 1 14 14 ILE HD13 H 1 0.873 0.000 . 1 . . . . A 14 ILE HD13 . 31172 1 157 . 1 . 1 14 14 ILE C C 13 178.121 0.000 . 1 . . . . A 14 ILE C . 31172 1 158 . 1 . 1 14 14 ILE CA C 13 63.338 0.000 . 1 . . . . A 14 ILE CA . 31172 1 159 . 1 . 1 14 14 ILE CB C 13 38.652 0.000 . 1 . . . . A 14 ILE CB . 31172 1 160 . 1 . 1 14 14 ILE CG1 C 13 27.369 0.000 . 1 . . . . A 14 ILE CG1 . 31172 1 161 . 1 . 1 14 14 ILE CG2 C 13 17.878 0.000 . 1 . . . . A 14 ILE CG2 . 31172 1 162 . 1 . 1 14 14 ILE CD1 C 13 13.673 0.000 . 1 . . . . A 14 ILE CD1 . 31172 1 163 . 1 . 1 14 14 ILE N N 15 121.412 0.000 . 1 . . . . A 14 ILE N . 31172 1 164 . 1 . 1 15 15 GLY H H 1 8.677 0.001 . 1 . . . . A 15 GLY H . 31172 1 165 . 1 . 1 15 15 GLY HA2 H 1 4.162 0.001 . 2 . . . . A 15 GLY HA2 . 31172 1 166 . 1 . 1 15 15 GLY HA3 H 1 3.823 0.000 . 2 . . . . A 15 GLY HA3 . 31172 1 167 . 1 . 1 15 15 GLY C C 13 176.048 0.000 . 1 . . . . A 15 GLY C . 31172 1 168 . 1 . 1 15 15 GLY CA C 13 45.713 0.000 . 1 . . . . A 15 GLY CA . 31172 1 169 . 1 . 1 15 15 GLY N N 15 109.210 0.002 . 1 . . . . A 15 GLY N . 31172 1 170 . 1 . 1 16 16 LEU H H 1 7.383 0.000 . 1 . . . . A 16 LEU H . 31172 1 171 . 1 . 1 16 16 LEU HA H 1 4.106 0.000 . 1 . . . . A 16 LEU HA . 31172 1 172 . 1 . 1 16 16 LEU HB2 H 1 1.701 0.000 . 2 . . . . A 16 LEU HB2 . 31172 1 173 . 1 . 1 16 16 LEU HB3 H 1 1.574 0.000 . 2 . . . . A 16 LEU HB3 . 31172 1 174 . 1 . 1 16 16 LEU HG H 1 1.788 0.001 . 1 . . . . A 16 LEU HG . 31172 1 175 . 1 . 1 16 16 LEU HD11 H 1 0.898 0.000 . 2 . . . . A 16 LEU HD11 . 31172 1 176 . 1 . 1 16 16 LEU HD12 H 1 0.898 0.000 . 2 . . . . A 16 LEU HD12 . 31172 1 177 . 1 . 1 16 16 LEU HD13 H 1 0.898 0.000 . 2 . . . . A 16 LEU HD13 . 31172 1 178 . 1 . 1 16 16 LEU HD21 H 1 0.959 0.000 . 2 . . . . A 16 LEU HD21 . 31172 1 179 . 1 . 1 16 16 LEU HD22 H 1 0.959 0.000 . 2 . . . . A 16 LEU HD22 . 31172 1 180 . 1 . 1 16 16 LEU HD23 H 1 0.959 0.000 . 2 . . . . A 16 LEU HD23 . 31172 1 181 . 1 . 1 16 16 LEU C C 13 177.221 0.000 . 1 . . . . A 16 LEU C . 31172 1 182 . 1 . 1 16 16 LEU CA C 13 56.445 0.001 . 1 . . . . A 16 LEU CA . 31172 1 183 . 1 . 1 16 16 LEU CB C 13 43.139 0.000 . 1 . . . . A 16 LEU CB . 31172 1 184 . 1 . 1 16 16 LEU CG C 13 26.899 0.000 . 1 . . . . A 16 LEU CG . 31172 1 185 . 1 . 1 16 16 LEU CD1 C 13 23.698 0.000 . 1 . . . . A 16 LEU CD1 . 31172 1 186 . 1 . 1 16 16 LEU CD2 C 13 25.885 0.000 . 1 . . . . A 16 LEU CD2 . 31172 1 187 . 1 . 1 16 16 LEU N N 15 120.423 0.006 . 1 . . . . A 16 LEU N . 31172 1 188 . 1 . 1 17 17 CYS H H 1 7.719 0.002 . 1 . . . . A 17 CYS H . 31172 1 189 . 1 . 1 17 17 CYS HA H 1 4.581 0.000 . 1 . . . . A 17 CYS HA . 31172 1 190 . 1 . 1 17 17 CYS HB2 H 1 2.861 0.000 . 2 . . . . A 17 CYS HB2 . 31172 1 191 . 1 . 1 17 17 CYS HB3 H 1 2.744 0.000 . 2 . . . . A 17 CYS HB3 . 31172 1 192 . 1 . 1 17 17 CYS C C 13 176.779 0.000 . 1 . . . . A 17 CYS C . 31172 1 193 . 1 . 1 17 17 CYS CA C 13 54.618 0.000 . 1 . . . . A 17 CYS CA . 31172 1 194 . 1 . 1 17 17 CYS CB C 13 35.797 0.001 . 1 . . . . A 17 CYS CB . 31172 1 195 . 1 . 1 17 17 CYS N N 15 110.179 0.005 . 1 . . . . A 17 CYS N . 31172 1 196 . 1 . 1 18 18 GLY H H 1 7.553 0.001 . 1 . . . . A 18 GLY H . 31172 1 197 . 1 . 1 18 18 GLY HA2 H 1 3.829 0.000 . 2 . . . . A 18 GLY HA2 . 31172 1 198 . 1 . 1 18 18 GLY HA3 H 1 3.829 0.000 . 2 . . . . A 18 GLY HA3 . 31172 1 199 . 1 . 1 18 18 GLY C C 13 173.762 0.000 . 1 . . . . A 18 GLY C . 31172 1 200 . 1 . 1 18 18 GLY CA C 13 44.826 0.000 . 1 . . . . A 18 GLY CA . 31172 1 201 . 1 . 1 18 18 GLY N N 15 107.785 0.005 . 1 . . . . A 18 GLY N . 31172 1 202 . 1 . 1 19 19 ASP H H 1 8.365 0.000 . 1 . . . . A 19 ASP H . 31172 1 203 . 1 . 1 19 19 ASP HA H 1 4.398 0.000 . 1 . . . . A 19 ASP HA . 31172 1 204 . 1 . 1 19 19 ASP HB2 H 1 2.637 0.004 . 2 . . . . A 19 ASP HB2 . 31172 1 205 . 1 . 1 19 19 ASP HB3 H 1 2.706 0.006 . 2 . . . . A 19 ASP HB3 . 31172 1 206 . 1 . 1 19 19 ASP C C 13 177.221 0.000 . 1 . . . . A 19 ASP C . 31172 1 207 . 1 . 1 19 19 ASP CA C 13 55.921 0.001 . 1 . . . . A 19 ASP CA . 31172 1 208 . 1 . 1 19 19 ASP CB C 13 41.371 0.001 . 1 . . . . A 19 ASP CB . 31172 1 209 . 1 . 1 19 19 ASP N N 15 116.823 0.001 . 1 . . . . A 19 ASP N . 31172 1 210 . 1 . 1 20 20 LYS H H 1 8.648 0.000 . 1 . . . . A 20 LYS H . 31172 1 211 . 1 . 1 20 20 LYS HA H 1 4.335 0.000 . 1 . . . . A 20 LYS HA . 31172 1 212 . 1 . 1 20 20 LYS HB2 H 1 1.804 0.000 . 2 . . . . A 20 LYS HB2 . 31172 1 213 . 1 . 1 20 20 LYS HB3 H 1 2.065 0.000 . 2 . . . . A 20 LYS HB3 . 31172 1 214 . 1 . 1 20 20 LYS HG2 H 1 1.378 0.000 . 2 . . . . A 20 LYS HG2 . 31172 1 215 . 1 . 1 20 20 LYS HG3 H 1 1.435 0.000 . 2 . . . . A 20 LYS HG3 . 31172 1 216 . 1 . 1 20 20 LYS HD2 H 1 1.612 0.000 . 2 . . . . A 20 LYS HD2 . 31172 1 217 . 1 . 1 20 20 LYS HD3 H 1 1.681 0.000 . 2 . . . . A 20 LYS HD3 . 31172 1 218 . 1 . 1 20 20 LYS HE2 H 1 2.996 0.002 . 2 . . . . A 20 LYS HE2 . 31172 1 219 . 1 . 1 20 20 LYS HE3 H 1 2.996 0.002 . 2 . . . . A 20 LYS HE3 . 31172 1 220 . 1 . 1 20 20 LYS C C 13 175.374 0.000 . 1 . . . . A 20 LYS C . 31172 1 221 . 1 . 1 20 20 LYS CA C 13 55.780 0.000 . 1 . . . . A 20 LYS CA . 31172 1 222 . 1 . 1 20 20 LYS CB C 13 31.472 0.000 . 1 . . . . A 20 LYS CB . 31172 1 223 . 1 . 1 20 20 LYS CG C 13 25.170 0.001 . 1 . . . . A 20 LYS CG . 31172 1 224 . 1 . 1 20 20 LYS CD C 13 28.877 0.000 . 1 . . . . A 20 LYS CD . 31172 1 225 . 1 . 1 20 20 LYS CE C 13 42.283 0.000 . 1 . . . . A 20 LYS CE . 31172 1 226 . 1 . 1 20 20 LYS N N 15 116.907 0.000 . 1 . . . . A 20 LYS N . 31172 1 227 . 1 . 1 21 21 CYS H H 1 7.409 0.000 . 1 . . . . A 21 CYS H . 31172 1 228 . 1 . 1 21 21 CYS HA H 1 5.226 0.000 . 1 . . . . A 21 CYS HA . 31172 1 229 . 1 . 1 21 21 CYS HB2 H 1 3.427 0.000 . 2 . . . . A 21 CYS HB2 . 31172 1 230 . 1 . 1 21 21 CYS HB3 H 1 2.494 0.000 . 2 . . . . A 21 CYS HB3 . 31172 1 231 . 1 . 1 21 21 CYS C C 13 171.546 0.000 . 1 . . . . A 21 CYS C . 31172 1 232 . 1 . 1 21 21 CYS CA C 13 54.999 0.000 . 1 . . . . A 21 CYS CA . 31172 1 233 . 1 . 1 21 21 CYS CB C 13 51.974 0.000 . 1 . . . . A 21 CYS CB . 31172 1 234 . 1 . 1 21 21 CYS N N 15 115.435 0.001 . 1 . . . . A 21 CYS N . 31172 1 235 . 1 . 1 22 22 THR H H 1 8.949 0.001 . 1 . . . . A 22 THR H . 31172 1 236 . 1 . 1 22 22 THR HA H 1 4.491 0.000 . 1 . . . . A 22 THR HA . 31172 1 237 . 1 . 1 22 22 THR HB H 1 3.874 0.000 . 1 . . . . A 22 THR HB . 31172 1 238 . 1 . 1 22 22 THR HG21 H 1 1.108 0.000 . 1 . . . . A 22 THR HG21 . 31172 1 239 . 1 . 1 22 22 THR HG22 H 1 1.108 0.000 . 1 . . . . A 22 THR HG22 . 31172 1 240 . 1 . 1 22 22 THR HG23 H 1 1.108 0.000 . 1 . . . . A 22 THR HG23 . 31172 1 241 . 1 . 1 22 22 THR C C 13 172.545 0.000 . 1 . . . . A 22 THR C . 31172 1 242 . 1 . 1 22 22 THR CA C 13 61.636 0.001 . 1 . . . . A 22 THR CA . 31172 1 243 . 1 . 1 22 22 THR CB C 13 71.641 0.000 . 1 . . . . A 22 THR CB . 31172 1 244 . 1 . 1 22 22 THR CG2 C 13 21.239 0.000 . 1 . . . . A 22 THR CG2 . 31172 1 245 . 1 . 1 22 22 THR N N 15 116.847 0.007 . 1 . . . . A 22 THR N . 31172 1 246 . 1 . 1 23 23 CYS H H 1 8.761 0.001 . 1 . . . . A 23 CYS H . 31172 1 247 . 1 . 1 23 23 CYS HA H 1 4.926 0.000 . 1 . . . . A 23 CYS HA . 31172 1 248 . 1 . 1 23 23 CYS HB2 H 1 2.870 0.000 . 2 . . . . A 23 CYS HB2 . 31172 1 249 . 1 . 1 23 23 CYS HB3 H 1 3.307 0.000 . 2 . . . . A 23 CYS HB3 . 31172 1 250 . 1 . 1 23 23 CYS C C 13 173.749 0.000 . 1 . . . . A 23 CYS C . 31172 1 251 . 1 . 1 23 23 CYS CA C 13 55.273 0.000 . 1 . . . . A 23 CYS CA . 31172 1 252 . 1 . 1 23 23 CYS CB C 13 41.031 0.000 . 1 . . . . A 23 CYS CB . 31172 1 253 . 1 . 1 23 23 CYS N N 15 124.154 0.002 . 1 . . . . A 23 CYS N . 31172 1 254 . 1 . 1 24 24 VAL H H 1 9.547 0.001 . 1 . . . . A 24 VAL H . 31172 1 255 . 1 . 1 24 24 VAL HA H 1 4.443 0.000 . 1 . . . . A 24 VAL HA . 31172 1 256 . 1 . 1 24 24 VAL HB H 1 2.220 0.000 . 1 . . . . A 24 VAL HB . 31172 1 257 . 1 . 1 24 24 VAL HG11 H 1 0.919 0.000 . 2 . . . . A 24 VAL HG11 . 31172 1 258 . 1 . 1 24 24 VAL HG12 H 1 0.919 0.000 . 2 . . . . A 24 VAL HG12 . 31172 1 259 . 1 . 1 24 24 VAL HG13 H 1 0.919 0.000 . 2 . . . . A 24 VAL HG13 . 31172 1 260 . 1 . 1 24 24 VAL HG21 H 1 0.982 0.000 . 2 . . . . A 24 VAL HG21 . 31172 1 261 . 1 . 1 24 24 VAL HG22 H 1 0.982 0.000 . 2 . . . . A 24 VAL HG22 . 31172 1 262 . 1 . 1 24 24 VAL HG23 H 1 0.982 0.000 . 2 . . . . A 24 VAL HG23 . 31172 1 263 . 1 . 1 24 24 VAL CA C 13 59.831 0.000 . 1 . . . . A 24 VAL CA . 31172 1 264 . 1 . 1 24 24 VAL CB C 13 32.541 0.000 . 1 . . . . A 24 VAL CB . 31172 1 265 . 1 . 1 24 24 VAL CG1 C 13 20.883 0.000 . 1 . . . . A 24 VAL CG1 . 31172 1 266 . 1 . 1 24 24 VAL CG2 C 13 21.356 0.000 . 1 . . . . A 24 VAL CG2 . 31172 1 267 . 1 . 1 24 24 VAL N N 15 134.299 0.002 . 1 . . . . A 24 VAL N . 31172 1 268 . 1 . 1 25 25 PRO HA H 1 4.398 0.000 . 1 . . . . A 25 PRO HA . 31172 1 269 . 1 . 1 25 25 PRO HB2 H 1 1.857 0.000 . 2 . . . . A 25 PRO HB2 . 31172 1 270 . 1 . 1 25 25 PRO HB3 H 1 2.127 0.000 . 2 . . . . A 25 PRO HB3 . 31172 1 271 . 1 . 1 25 25 PRO HG2 H 1 1.718 0.000 . 2 . . . . A 25 PRO HG2 . 31172 1 272 . 1 . 1 25 25 PRO HG3 H 1 2.077 0.000 . 2 . . . . A 25 PRO HG3 . 31172 1 273 . 1 . 1 25 25 PRO HD2 H 1 3.828 0.000 . 2 . . . . A 25 PRO HD2 . 31172 1 274 . 1 . 1 25 25 PRO HD3 H 1 3.714 0.000 . 2 . . . . A 25 PRO HD3 . 31172 1 275 . 1 . 1 25 25 PRO C C 13 175.457 0.000 . 1 . . . . A 25 PRO C . 31172 1 276 . 1 . 1 25 25 PRO CA C 13 63.419 0.000 . 1 . . . . A 25 PRO CA . 31172 1 277 . 1 . 1 25 25 PRO CB C 13 32.426 0.000 . 1 . . . . A 25 PRO CB . 31172 1 278 . 1 . 1 25 25 PRO CG C 13 27.052 0.000 . 1 . . . . A 25 PRO CG . 31172 1 279 . 1 . 1 25 25 PRO CD C 13 51.012 0.000 . 1 . . . . A 25 PRO CD . 31172 1 280 . 1 . 1 26 26 LEU H H 1 8.082 0.001 . 1 . . . . A 26 LEU H . 31172 1 281 . 1 . 1 26 26 LEU HA H 1 4.777 0.000 . 1 . . . . A 26 LEU HA . 31172 1 282 . 1 . 1 26 26 LEU HB2 H 1 1.479 0.000 . 2 . . . . A 26 LEU HB2 . 31172 1 283 . 1 . 1 26 26 LEU HB3 H 1 1.886 0.000 . 2 . . . . A 26 LEU HB3 . 31172 1 284 . 1 . 1 26 26 LEU HG H 1 1.849 0.000 . 1 . . . . A 26 LEU HG . 31172 1 285 . 1 . 1 26 26 LEU HD11 H 1 1.014 0.000 . 2 . . . . A 26 LEU HD11 . 31172 1 286 . 1 . 1 26 26 LEU HD12 H 1 1.014 0.000 . 2 . . . . A 26 LEU HD12 . 31172 1 287 . 1 . 1 26 26 LEU HD13 H 1 1.014 0.000 . 2 . . . . A 26 LEU HD13 . 31172 1 288 . 1 . 1 26 26 LEU HD21 H 1 0.965 0.000 . 2 . . . . A 26 LEU HD21 . 31172 1 289 . 1 . 1 26 26 LEU HD22 H 1 0.965 0.000 . 2 . . . . A 26 LEU HD22 . 31172 1 290 . 1 . 1 26 26 LEU HD23 H 1 0.965 0.000 . 2 . . . . A 26 LEU HD23 . 31172 1 291 . 1 . 1 26 26 LEU CA C 13 52.254 0.000 . 1 . . . . A 26 LEU CA . 31172 1 292 . 1 . 1 26 26 LEU CB C 13 42.640 0.000 . 1 . . . . A 26 LEU CB . 31172 1 293 . 1 . 1 26 26 LEU CG C 13 27.682 0.000 . 1 . . . . A 26 LEU CG . 31172 1 294 . 1 . 1 26 26 LEU CD1 C 13 23.488 0.000 . 1 . . . . A 26 LEU CD1 . 31172 1 295 . 1 . 1 26 26 LEU CD2 C 13 26.389 0.000 . 1 . . . . A 26 LEU CD2 . 31172 1 296 . 1 . 1 26 26 LEU N N 15 125.101 0.007 . 1 . . . . A 26 LEU N . 31172 1 297 . 1 . 1 27 27 PRO HA H 1 4.143 0.000 . 1 . . . . A 27 PRO HA . 31172 1 298 . 1 . 1 27 27 PRO HB2 H 1 2.502 0.000 . 2 . . . . A 27 PRO HB2 . 31172 1 299 . 1 . 1 27 27 PRO HB3 H 1 1.586 0.000 . 2 . . . . A 27 PRO HB3 . 31172 1 300 . 1 . 1 27 27 PRO HG2 H 1 2.042 0.000 . 2 . . . . A 27 PRO HG2 . 31172 1 301 . 1 . 1 27 27 PRO HG3 H 1 2.139 0.000 . 2 . . . . A 27 PRO HG3 . 31172 1 302 . 1 . 1 27 27 PRO HD2 H 1 3.498 0.000 . 2 . . . . A 27 PRO HD2 . 31172 1 303 . 1 . 1 27 27 PRO HD3 H 1 3.787 0.000 . 2 . . . . A 27 PRO HD3 . 31172 1 304 . 1 . 1 27 27 PRO C C 13 176.988 0.000 . 1 . . . . A 27 PRO C . 31172 1 305 . 1 . 1 27 27 PRO CA C 13 66.193 0.000 . 1 . . . . A 27 PRO CA . 31172 1 306 . 1 . 1 27 27 PRO CB C 13 32.275 0.001 . 1 . . . . A 27 PRO CB . 31172 1 307 . 1 . 1 27 27 PRO CG C 13 28.515 0.000 . 1 . . . . A 27 PRO CG . 31172 1 308 . 1 . 1 27 27 PRO CD C 13 50.275 0.000 . 1 . . . . A 27 PRO CD . 31172 1 309 . 1 . 1 28 28 ILE H H 1 6.629 0.001 . 1 . . . . A 28 ILE H . 31172 1 310 . 1 . 1 28 28 ILE HA H 1 3.977 0.000 . 1 . . . . A 28 ILE HA . 31172 1 311 . 1 . 1 28 28 ILE HB H 1 1.469 0.006 . 1 . . . . A 28 ILE HB . 31172 1 312 . 1 . 1 28 28 ILE HG12 H 1 1.339 0.000 . 2 . . . . A 28 ILE HG12 . 31172 1 313 . 1 . 1 28 28 ILE HG21 H 1 0.667 0.000 . 1 . . . . A 28 ILE HG21 . 31172 1 314 . 1 . 1 28 28 ILE HG22 H 1 0.667 0.000 . 1 . . . . A 28 ILE HG22 . 31172 1 315 . 1 . 1 28 28 ILE HG23 H 1 0.667 0.000 . 1 . . . . A 28 ILE HG23 . 31172 1 316 . 1 . 1 28 28 ILE HD11 H 1 0.757 0.000 . 1 . . . . A 28 ILE HD11 . 31172 1 317 . 1 . 1 28 28 ILE HD12 H 1 0.757 0.000 . 1 . . . . A 28 ILE HD12 . 31172 1 318 . 1 . 1 28 28 ILE HD13 H 1 0.757 0.000 . 1 . . . . A 28 ILE HD13 . 31172 1 319 . 1 . 1 28 28 ILE C C 13 172.931 0.000 . 1 . . . . A 28 ILE C . 31172 1 320 . 1 . 1 28 28 ILE CA C 13 60.668 0.000 . 1 . . . . A 28 ILE CA . 31172 1 321 . 1 . 1 28 28 ILE CB C 13 40.745 0.000 . 1 . . . . A 28 ILE CB . 31172 1 322 . 1 . 1 28 28 ILE CG1 C 13 26.455 0.000 . 1 . . . . A 28 ILE CG1 . 31172 1 323 . 1 . 1 28 28 ILE CG2 C 13 17.943 0.000 . 1 . . . . A 28 ILE CG2 . 31172 1 324 . 1 . 1 28 28 ILE CD1 C 13 14.049 0.000 . 1 . . . . A 28 ILE CD1 . 31172 1 325 . 1 . 1 28 28 ILE N N 15 106.083 0.007 . 1 . . . . A 28 ILE N . 31172 1 326 . 1 . 1 29 29 PHE H H 1 8.416 0.003 . 1 . . . . A 29 PHE H . 31172 1 327 . 1 . 1 29 29 PHE HA H 1 4.245 0.000 . 1 . . . . A 29 PHE HA . 31172 1 328 . 1 . 1 29 29 PHE HB2 H 1 3.538 0.001 . 2 . . . . A 29 PHE HB2 . 31172 1 329 . 1 . 1 29 29 PHE HB3 H 1 3.369 0.004 . 2 . . . . A 29 PHE HB3 . 31172 1 330 . 1 . 1 29 29 PHE HD1 H 1 7.149 0.000 . 1 . . . . A 29 PHE HD1 . 31172 1 331 . 1 . 1 29 29 PHE HD2 H 1 7.149 0.000 . 1 . . . . A 29 PHE HD2 . 31172 1 332 . 1 . 1 29 29 PHE C C 13 175.482 0.000 . 1 . . . . A 29 PHE C . 31172 1 333 . 1 . 1 29 29 PHE CA C 13 58.412 0.000 . 1 . . . . A 29 PHE CA . 31172 1 334 . 1 . 1 29 29 PHE CB C 13 37.266 0.000 . 1 . . . . A 29 PHE CB . 31172 1 335 . 1 . 1 29 29 PHE N N 15 114.929 0.006 . 1 . . . . A 29 PHE N . 31172 1 336 . 1 . 1 30 30 GLY H H 1 7.689 0.001 . 1 . . . . A 30 GLY H . 31172 1 337 . 1 . 1 30 30 GLY HA2 H 1 4.453 0.000 . 2 . . . . A 30 GLY HA2 . 31172 1 338 . 1 . 1 30 30 GLY HA3 H 1 3.726 0.000 . 2 . . . . A 30 GLY HA3 . 31172 1 339 . 1 . 1 30 30 GLY C C 13 171.847 0.000 . 1 . . . . A 30 GLY C . 31172 1 340 . 1 . 1 30 30 GLY CA C 13 46.990 0.001 . 1 . . . . A 30 GLY CA . 31172 1 341 . 1 . 1 30 30 GLY N N 15 108.941 0.007 . 1 . . . . A 30 GLY N . 31172 1 342 . 1 . 1 31 31 LEU H H 1 8.748 0.001 . 1 . . . . A 31 LEU H . 31172 1 343 . 1 . 1 31 31 LEU HA H 1 5.210 0.000 . 1 . . . . A 31 LEU HA . 31172 1 344 . 1 . 1 31 31 LEU HB2 H 1 1.653 0.000 . 2 . . . . A 31 LEU HB2 . 31172 1 345 . 1 . 1 31 31 LEU HB3 H 1 1.521 0.000 . 2 . . . . A 31 LEU HB3 . 31172 1 346 . 1 . 1 31 31 LEU HG H 1 1.705 0.000 . 1 . . . . A 31 LEU HG . 31172 1 347 . 1 . 1 31 31 LEU HD11 H 1 1.026 0.000 . 2 . . . . A 31 LEU HD11 . 31172 1 348 . 1 . 1 31 31 LEU HD12 H 1 1.026 0.000 . 2 . . . . A 31 LEU HD12 . 31172 1 349 . 1 . 1 31 31 LEU HD13 H 1 1.026 0.000 . 2 . . . . A 31 LEU HD13 . 31172 1 350 . 1 . 1 31 31 LEU HD21 H 1 1.013 0.000 . 2 . . . . A 31 LEU HD21 . 31172 1 351 . 1 . 1 31 31 LEU HD22 H 1 1.013 0.000 . 2 . . . . A 31 LEU HD22 . 31172 1 352 . 1 . 1 31 31 LEU HD23 H 1 1.013 0.000 . 2 . . . . A 31 LEU HD23 . 31172 1 353 . 1 . 1 31 31 LEU C C 13 175.480 0.000 . 1 . . . . A 31 LEU C . 31172 1 354 . 1 . 1 31 31 LEU CA C 13 52.806 0.000 . 1 . . . . A 31 LEU CA . 31172 1 355 . 1 . 1 31 31 LEU CB C 13 46.994 0.000 . 1 . . . . A 31 LEU CB . 31172 1 356 . 1 . 1 31 31 LEU CG C 13 27.077 0.000 . 1 . . . . A 31 LEU CG . 31172 1 357 . 1 . 1 31 31 LEU CD1 C 13 24.917 0.000 . 1 . . . . A 31 LEU CD1 . 31172 1 358 . 1 . 1 31 31 LEU CD2 C 13 24.917 0.000 . 1 . . . . A 31 LEU CD2 . 31172 1 359 . 1 . 1 31 31 LEU N N 15 121.873 0.001 . 1 . . . . A 31 LEU N . 31172 1 360 . 1 . 1 32 32 CYS H H 1 7.603 0.000 . 1 . . . . A 32 CYS H . 31172 1 361 . 1 . 1 32 32 CYS HA H 1 5.216 0.000 . 1 . . . . A 32 CYS HA . 31172 1 362 . 1 . 1 32 32 CYS HB2 H 1 2.790 0.000 . 2 . . . . A 32 CYS HB2 . 31172 1 363 . 1 . 1 32 32 CYS HB3 H 1 2.840 0.000 . 2 . . . . A 32 CYS HB3 . 31172 1 364 . 1 . 1 32 32 CYS C C 13 174.016 0.000 . 1 . . . . A 32 CYS C . 31172 1 365 . 1 . 1 32 32 CYS CA C 13 53.932 0.000 . 1 . . . . A 32 CYS CA . 31172 1 366 . 1 . 1 32 32 CYS CB C 13 38.810 0.002 . 1 . . . . A 32 CYS CB . 31172 1 367 . 1 . 1 32 32 CYS N N 15 121.766 0.007 . 1 . . . . A 32 CYS N . 31172 1 368 . 1 . 1 33 33 VAL H H 1 9.095 0.001 . 1 . . . . A 33 VAL H . 31172 1 369 . 1 . 1 33 33 VAL HA H 1 4.802 0.000 . 1 . . . . A 33 VAL HA . 31172 1 370 . 1 . 1 33 33 VAL HB H 1 2.087 0.000 . 1 . . . . A 33 VAL HB . 31172 1 371 . 1 . 1 33 33 VAL HG11 H 1 0.993 0.000 . 2 . . . . A 33 VAL HG11 . 31172 1 372 . 1 . 1 33 33 VAL HG12 H 1 0.993 0.000 . 2 . . . . A 33 VAL HG12 . 31172 1 373 . 1 . 1 33 33 VAL HG13 H 1 0.993 0.000 . 2 . . . . A 33 VAL HG13 . 31172 1 374 . 1 . 1 33 33 VAL HG21 H 1 0.904 0.000 . 2 . . . . A 33 VAL HG21 . 31172 1 375 . 1 . 1 33 33 VAL HG22 H 1 0.904 0.000 . 2 . . . . A 33 VAL HG22 . 31172 1 376 . 1 . 1 33 33 VAL HG23 H 1 0.904 0.000 . 2 . . . . A 33 VAL HG23 . 31172 1 377 . 1 . 1 33 33 VAL CA C 13 58.275 0.000 . 1 . . . . A 33 VAL CA . 31172 1 378 . 1 . 1 33 33 VAL CB C 13 34.077 0.000 . 1 . . . . A 33 VAL CB . 31172 1 379 . 1 . 1 33 33 VAL CG1 C 13 20.950 0.001 . 1 . . . . A 33 VAL CG1 . 31172 1 380 . 1 . 1 33 33 VAL CG2 C 13 20.950 0.001 . 1 . . . . A 33 VAL CG2 . 31172 1 381 . 1 . 1 33 33 VAL N N 15 122.236 0.000 . 1 . . . . A 33 VAL N . 31172 1 382 . 1 . 1 34 34 PRO HA H 1 5.092 0.000 . 1 . . . . A 34 PRO HA . 31172 1 383 . 1 . 1 34 34 PRO HB2 H 1 2.269 0.001 . 2 . . . . A 34 PRO HB2 . 31172 1 384 . 1 . 1 34 34 PRO HB3 H 1 1.923 0.000 . 2 . . . . A 34 PRO HB3 . 31172 1 385 . 1 . 1 34 34 PRO HG2 H 1 2.073 0.002 . 2 . . . . A 34 PRO HG2 . 31172 1 386 . 1 . 1 34 34 PRO HG3 H 1 1.973 0.002 . 2 . . . . A 34 PRO HG3 . 31172 1 387 . 1 . 1 34 34 PRO HD2 H 1 3.788 0.000 . 2 . . . . A 34 PRO HD2 . 31172 1 388 . 1 . 1 34 34 PRO C C 13 175.870 0.000 . 1 . . . . A 34 PRO C . 31172 1 389 . 1 . 1 34 34 PRO CA C 13 63.386 0.000 . 1 . . . . A 34 PRO CA . 31172 1 390 . 1 . 1 34 34 PRO CB C 13 32.459 0.000 . 1 . . . . A 34 PRO CB . 31172 1 391 . 1 . 1 34 34 PRO CG C 13 27.562 0.000 . 1 . . . . A 34 PRO CG . 31172 1 392 . 1 . 1 34 34 PRO CD C 13 50.844 0.001 . 1 . . . . A 34 PRO CD . 31172 1 393 . 1 . 1 35 35 ASP H H 1 8.269 0.001 . 1 . . . . A 35 ASP H . 31172 1 394 . 1 . 1 35 35 ASP HA H 1 4.591 0.007 . 1 . . . . A 35 ASP HA . 31172 1 395 . 1 . 1 35 35 ASP HB2 H 1 2.571 0.000 . 2 . . . . A 35 ASP HB2 . 31172 1 396 . 1 . 1 35 35 ASP HB3 H 1 2.361 0.000 . 2 . . . . A 35 ASP HB3 . 31172 1 397 . 1 . 1 35 35 ASP C C 13 175.348 0.000 . 1 . . . . A 35 ASP C . 31172 1 398 . 1 . 1 35 35 ASP CA C 13 54.475 0.000 . 1 . . . . A 35 ASP CA . 31172 1 399 . 1 . 1 35 35 ASP CB C 13 40.594 0.000 . 1 . . . . A 35 ASP CB . 31172 1 400 . 1 . 1 35 35 ASP N N 15 123.162 0.007 . 1 . . . . A 35 ASP N . 31172 1 401 . 1 . 1 36 36 VAL H H 1 7.586 0.000 . 1 . . . . A 36 VAL H . 31172 1 402 . 1 . 1 36 36 VAL HA H 1 4.026 0.000 . 1 . . . . A 36 VAL HA . 31172 1 403 . 1 . 1 36 36 VAL HB H 1 2.075 0.000 . 1 . . . . A 36 VAL HB . 31172 1 404 . 1 . 1 36 36 VAL HG11 H 1 0.882 0.000 . 2 . . . . A 36 VAL HG11 . 31172 1 405 . 1 . 1 36 36 VAL HG12 H 1 0.882 0.000 . 2 . . . . A 36 VAL HG12 . 31172 1 406 . 1 . 1 36 36 VAL HG13 H 1 0.882 0.000 . 2 . . . . A 36 VAL HG13 . 31172 1 407 . 1 . 1 36 36 VAL HG21 H 1 0.852 0.000 . 2 . . . . A 36 VAL HG21 . 31172 1 408 . 1 . 1 36 36 VAL HG22 H 1 0.852 0.000 . 2 . . . . A 36 VAL HG22 . 31172 1 409 . 1 . 1 36 36 VAL HG23 H 1 0.852 0.000 . 2 . . . . A 36 VAL HG23 . 31172 1 410 . 1 . 1 36 36 VAL CA C 13 63.334 0.000 . 1 . . . . A 36 VAL CA . 31172 1 411 . 1 . 1 36 36 VAL CB C 13 33.697 0.000 . 1 . . . . A 36 VAL CB . 31172 1 412 . 1 . 1 36 36 VAL CG1 C 13 21.992 0.000 . 1 . . . . A 36 VAL CG1 . 31172 1 413 . 1 . 1 36 36 VAL CG2 C 13 20.202 0.000 . 1 . . . . A 36 VAL CG2 . 31172 1 414 . 1 . 1 36 36 VAL N N 15 123.375 0.004 . 1 . . . . A 36 VAL N . 31172 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 31172 _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 '3D 1H-13C NOESY aliphatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _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 3 #FORMAT xeasy3D #INAME 1 HC #INAME 2 C #INAME 3 H #SPECTRUM C13NOESY HC C H 1 2.571 40.594 8.269 3 U 3.540000E+06 0.000000E+00 a 0 569 568 565 #QU 0.997 #SUP 1.00 5 0.993 20.950 9.093 3 U 2.770000E+06 0.000000E+00 a 0 536 538 531 #QU 0.999 #SUP 1.00 6 3.726 46.990 0.995 3 U 2.361000E+06 0.000000E+00 a 0 494 492 381 #VC 0.47824 #QU 0.692 #SUP 0.92 6 3.726 46.990 0.995 3 U 2.361000E+06 0.000000E+00 a 0 494 492 418 #VC 0.14386 #QU 0.232 #SUP 0.92 6 3.726 46.990 0.995 3 U 2.361000E+06 0.000000E+00 a 0 494 492 419 #VC 0.37790 #QU 0.642 #SUP 0.92 7 4.245 58.412 8.393 3 U 1.966000E+06 0.000000E+00 a 0 470 469 468 #QU 0.882 #SUP 0.88 8 2.502 32.275 4.143 3 U 4.305000E+06 0.000000E+00 a 0 435 434 433 #QU 1.000 #SUP 1.00 9 1.586 32.275 4.158 3 U 3.078000E+06 0.000000E+00 a 0 436 434 433 #QU 0.964 #SUP 0.96 12 4.243 53.236 3.503 3 U 1.385000E+07 0.000000E+00 a 0 3 2 34 #QU 0.983 #SUP 0.98 20 2.075 33.697 0.883 3 U 2.933000E+07 0.000000E+00 a 0 535 534 537 #VC 0.21102 #QU 0.469 #SUP 1.00 20 2.075 33.697 0.883 3 U 2.933000E+07 0.000000E+00 a 0 581 580 582 #VC 0.45015 #QU 1.000 #SUP 1.00 20 2.075 33.697 0.883 3 U 2.933000E+07 0.000000E+00 a 0 581 580 583 #VC 0.33883 #QU 0.753 #SUP 1.00 21 2.075 33.697 4.013 3 U 8.506000E+06 0.000000E+00 a 0 581 580 579 #QU 0.976 #SUP 0.98 22 2.075 33.697 7.593 3 U 5.438000E+06 0.000000E+00 a 0 581 580 577 #QU 0.988 #SUP 0.99 24 0.882 21.992 2.071 3 U 1.228000E+07 0.000000E+00 a 0 582 584 581 #QU 0.999 #SUP 1.00 25 0.882 21.992 4.029 3 U 5.382000E+06 0.000000E+00 a 0 582 584 579 #QU 1.000 #SUP 1.00 26 0.882 21.992 7.575 3 U 2.339000E+06 0.000000E+00 a 0 582 584 577 #QU 0.985 #SUP 0.99 27 4.026 63.334 2.071 3 U 1.239000E+07 0.000000E+00 a 0 579 578 581 #QU 0.999 #SUP 1.00 28 4.026 63.334 0.883 3 U 1.447000E+07 0.000000E+00 a 0 579 578 582 #VC 0.38624 #QU 0.421 #SUP 0.81 28 4.026 63.334 0.883 3 U 1.447000E+07 0.000000E+00 a 0 579 578 583 #VC 0.61376 #QU 0.667 #SUP 0.81 29 4.026 63.334 7.588 3 U 1.001000E+07 0.000000E+00 a 0 579 578 577 #QU 1.000 #SUP 1.00 30 0.852 20.202 2.069 3 U 8.736000E+06 0.000000E+00 a 0 583 588 581 #QU 0.997 #SUP 1.00 31 0.852 20.202 4.018 3 U 4.240000E+06 0.000000E+00 a 0 583 588 579 #QU 0.994 #SUP 0.99 32 0.852 20.202 7.592 3 U 8.135000E+06 0.000000E+00 a 0 583 588 577 #QU 0.955 #SUP 0.95 34 2.571 40.594 4.584 3 U 7.124000E+06 0.000000E+00 a 0 569 568 567 #QU 0.996 #SUP 1.00 37 2.361 40.594 4.588 3 U 4.951000E+06 0.000000E+00 a 0 570 568 567 #QU 1.000 #SUP 1.00 38 2.361 40.594 8.258 3 U 2.407000E+06 0.000000E+00 a 0 570 568 565 #QU 0.985 #SUP 0.99 40 5.092 63.386 1.931 3 U 1.985000E+06 0.000000E+00 a 0 551 550 554 #QU 0.994 #SUP 0.99 41 5.092 63.386 2.263 3 U 1.035000E+06 0.000000E+00 a 0 551 550 553 #QU 0.997 #SUP 1.00 45 2.269 32.459 3.786 3 U 2.455000E+06 0.000000E+00 a 0 28 26 35 #VC 0.44873 #QU 0.814 #SUP 1.00 45 2.269 32.459 3.786 3 U 2.455000E+06 0.000000E+00 a 0 553 552 560 #VC 0.55127 #QU 1.000 #SUP 1.00 46 2.269 32.459 5.095 3 U 3.617000E+06 0.000000E+00 a 0 553 552 551 #QU 1.000 #SUP 1.00 48 1.923 32.459 5.090 3 U 3.011000E+06 0.000000E+00 a 0 554 552 551 #QU 1.000 #SUP 1.00 49 1.923 32.459 3.794 3 U 4.882000E+06 0.000000E+00 a 0 554 552 560 #QU 0.997 #SUP 1.00 50 3.788 50.844 2.051 3 U 1.946000E+06 0.000000E+00 a 0 35 23 33 #VC 0.28445 #QU 0.616 #SUP 0.99 50 3.788 50.844 2.051 3 U 1.946000E+06 0.000000E+00 a 0 560 549 535 #VC 0.30228 #QU 0.655 #SUP 0.99 50 3.788 50.844 2.051 3 U 1.946000E+06 0.000000E+00 a 0 560 549 557 #VC 0.41326 #QU 0.895 #SUP 0.99 51 3.788 50.844 1.732 3 U 1.112000E+06 0.000000E+00 a 0 35 23 6 #QU 0.631 #SUP 0.63 52 2.075 27.562 3.796 3 U 1.452000E+07 0.000000E+00 a 0 33 30 35 #VC 0.45223 #QU 0.820 #SUP 1.00 52 2.075 27.562 3.796 3 U 1.452000E+07 0.000000E+00 a 0 557 556 560 #VC 0.54777 #QU 0.994 #SUP 1.00 53 2.075 27.562 5.094 3 U 2.624000E+06 0.000000E+00 a 0 557 556 551 #QU 1.000 #SUP 1.00 54 2.087 34.077 4.800 3 U 4.656000E+06 0.000000E+00 a 0 535 534 533 #QU 1.000 #SUP 1.00 55 2.087 34.077 0.908 3 U 1.201000E+06 0.000000E+00 a 0 535 534 537 #VC 0.70477 #QU 0.999 #SUP 1.00 55 2.087 34.077 0.908 3 U 1.201000E+06 0.000000E+00 a 0 581 580 582 #VC 0.29523 #QU 0.419 #SUP 1.00 56 2.087 34.077 9.082 3 U 1.091000E+06 0.000000E+00 a 0 535 534 531 #QU 0.976 #SUP 0.98 57 0.993 20.950 4.801 3 U 6.349000E+06 0.000000E+00 a 0 536 538 533 #QU 1.000 #SUP 1.00 58 0.904 20.275 4.798 4 U 6.661000E+06 0.000000E+00 a 0 0 0 0 59 0.904 20.950 9.092 3 U 6.441000E+06 0.000000E+00 a 0 537 542 531 #QU 0.985 #SUP 0.99 61 0.904 20.950 2.080 3 U 1.767000E+07 0.000000E+00 a 0 537 542 535 #QU 0.996 #SUP 1.00 62 5.216 53.932 7.599 3 U 2.921000E+06 0.000000E+00 a 0 522 521 520 #QU 0.999 #SUP 1.00 64 5.216 53.932 2.839 3 U 3.021000E+06 0.000000E+00 a 0 522 521 525 #QU 1.000 #SUP 1.00 74 5.210 52.806 1.013 3 U 5.432000E+06 0.000000E+00 a 0 500 499 507 #VC 0.22644 #QU 0.288 #SUP 0.99 74 5.210 52.806 1.013 3 U 5.432000E+06 0.000000E+00 a 0 500 499 508 #VC 0.77356 #QU 0.987 #SUP 0.99 77 5.210 52.806 1.653 3 U 4.347000E+06 0.000000E+00 a 0 500 499 502 #QU 1.000 #SUP 1.00 78 5.210 52.806 8.739 3 U 2.085000E+06 0.000000E+00 a 0 500 499 498 #QU 0.992 #SUP 0.99 80 1.521 46.994 1.038 3 U 1.166000E+07 0.000000E+00 a 0 503 501 507 #VC 0.53456 #QU 0.981 #SUP 1.00 80 1.521 46.994 1.038 3 U 1.166000E+07 0.000000E+00 a 0 503 501 508 #VC 0.46544 #QU 0.854 #SUP 1.00 81 1.653 46.994 1.023 3 U 1.666000E+06 0.000000E+00 a 0 502 501 507 #VC 0.50277 #QU 1.000 #SUP 1.00 81 1.653 46.994 1.023 3 U 1.666000E+06 0.000000E+00 a 0 502 501 508 #VC 0.49723 #QU 0.989 #SUP 1.00 82 1.653 46.994 5.208 3 U 2.756000E+06 0.000000E+00 a 0 502 501 500 #QU 1.000 #SUP 1.00 83 1.521 46.994 5.209 3 U 3.396000E+06 0.000000E+00 a 0 503 501 500 #QU 1.000 #SUP 1.00 84 1.653 46.994 8.749 3 U 2.213000E+06 0.000000E+00 a 0 502 501 498 #QU 1.000 #SUP 1.00 85 1.521 46.994 8.719 3 U 1.298000E+06 0.000000E+00 a 0 503 501 498 #QU 0.789 #SUP 0.79 86 1.014 24.917 5.206 3 U 1.136000E+06 0.000000E+00 a 0 507 509 500 #VC 0.43003 #QU 0.978 #SUP 1.00 86 1.014 24.917 5.206 3 U 1.136000E+06 0.000000E+00 a 0 508 513 500 #VC 0.43952 #QU 0.999 #SUP 1.00 86 1.014 24.917 5.206 3 U 1.136000E+06 0.000000E+00 a 0 508 513 522 #VC 0.13045 #QU 0.288 #SUP 1.00 89 1.026 24.917 5.207 3 U 5.428000E+06 0.000000E+00 a 0 507 509 500 #VC 0.23544 #QU 0.295 #SUP 0.97 89 1.026 24.917 5.207 3 U 5.428000E+06 0.000000E+00 a 0 508 513 500 #VC 0.76456 #QU 0.961 #SUP 0.97 90 1.026 24.917 1.685 3 U 2.072000E+07 0.000000E+00 a 0 507 509 502 #VC 0.19526 #QU 0.489 #SUP 1.00 90 1.026 24.917 1.685 3 U 2.072000E+07 0.000000E+00 a 0 508 513 502 #VC 0.16993 #QU 0.428 #SUP 1.00 90 1.026 24.917 1.685 3 U 2.072000E+07 0.000000E+00 a 0 507 509 506 #VC 0.32598 #QU 0.919 #SUP 1.00 90 1.026 24.917 1.685 3 U 2.072000E+07 0.000000E+00 a 0 508 513 506 #VC 0.30883 #QU 0.871 #SUP 1.00 91 1.026 24.917 8.737 3 U 1.885000E+06 0.000000E+00 a 0 507 509 498 #VC 0.50962 #QU 0.985 #SUP 1.00 91 1.026 24.917 8.737 3 U 1.885000E+06 0.000000E+00 a 0 508 513 498 #VC 0.49038 #QU 0.948 #SUP 1.00 92 1.705 27.077 5.209 3 U 2.037000E+06 0.000000E+00 a 0 506 505 500 #QU 0.998 #SUP 1.00 93 1.705 27.077 1.011 3 U 9.855000E+05 0.000000E+00 a 0 402 400 381 #VC 0.20048 #QU 0.700 #SUP 1.00 93 1.705 27.077 1.011 3 U 9.855000E+05 0.000000E+00 a 0 402 400 418 #VC 0.26484 #QU 0.679 #SUP 1.00 93 1.705 27.077 1.011 3 U 9.855000E+05 0.000000E+00 a 0 506 505 507 #VC 0.26238 #QU 0.964 #SUP 1.00 93 1.705 27.077 1.011 3 U 9.855000E+05 0.000000E+00 a 0 506 505 508 #VC 0.27229 #QU 1.000 #SUP 1.00 96 3.726 46.990 4.446 3 U 2.121000E+06 0.000000E+00 a 0 494 492 493 #QU 0.996 #SUP 1.00 99 4.245 58.412 3.543 3 U 1.537000E+06 0.000000E+00 a 0 470 469 472 #QU 0.999 #SUP 1.00 100 4.245 58.412 3.364 3 U 1.537000E+06 0.000000E+00 a 0 470 469 473 #QU 0.999 #SUP 1.00 103 3.977 60.668 6.631 3 U 3.545000E+06 0.000000E+00 a 0 449 448 447 #QU 1.000 #SUP 1.00 105 3.977 60.668 1.454 3 U 6.177000E+06 0.000000E+00 a 0 449 448 451 #QU 0.964 #SUP 0.96 106 3.977 60.668 0.670 3 U 9.083000E+06 0.000000E+00 a 0 449 448 452 #QU 1.000 #SUP 1.00 108 1.472 40.745 3.976 3 U 4.898000E+06 0.000000E+00 a 0 451 450 449 #QU 1.000 #SUP 1.00 112 1.472 40.745 6.649 3 U 1.419000E+06 0.000000E+00 a 0 451 450 447 #QU 0.916 #SUP 0.92 113 0.757 14.049 1.343 3 U 1.895000E+07 0.000000E+00 a 0 461 462 458 #QU 0.999 #SUP 1.00 114 0.757 14.049 3.980 3 U 1.023000E+06 0.000000E+00 a 0 461 462 449 #QU 1.000 #SUP 1.00 117 1.339 26.455 0.723 3 U 2.683000E+07 0.000000E+00 a 0 458 457 461 #QU 0.695 #SUP 0.70 118 1.339 26.455 3.959 3 U 2.668000E+06 0.000000E+00 a 0 458 457 449 #QU 0.939 #SUP 0.94 119 0.667 17.943 1.458 3 U 1.596000E+07 0.000000E+00 a 0 452 453 451 #QU 0.985 #SUP 0.99 120 0.667 17.943 3.979 3 U 9.774000E+06 0.000000E+00 a 0 452 453 449 #QU 1.000 #SUP 1.00 121 0.667 17.943 6.625 3 U 3.940000E+06 0.000000E+00 a 0 452 453 447 #QU 0.988 #SUP 0.99 122 4.143 66.193 3.512 3 U 1.464000E+06 0.000000E+00 a 0 433 432 442 #QU 0.970 #SUP 0.97 123 4.143 66.193 2.483 3 U 5.791000E+06 0.000000E+00 a 0 433 432 435 #QU 0.929 #SUP 0.93 124 4.143 66.193 2.163 3 U 3.621000E+06 0.000000E+00 a 0 433 432 440 #QU 0.868 #SUP 0.87 125 2.502 32.275 2.141 3 U 4.631000E+06 0.000000E+00 a 0 435 434 440 #QU 1.000 #SUP 1.00 126 2.502 32.275 3.474 3 U 1.288000E+06 0.000000E+00 a 0 435 434 442 #QU 0.868 #SUP 0.87 128 2.502 32.275 2.027 3 U 1.169000E+06 0.000000E+00 a 0 435 434 439 #QU 0.964 #SUP 0.96 130 3.498 50.275 2.032 3 U 1.109000E+06 0.000000E+00 a 0 442 431 439 #QU 0.989 #SUP 0.99 132 4.584 54.475 7.592 3 U 1.841000E+06 0.000000E+00 a 0 285 284 294 #VC 0.35195 #QU 0.538 #SUP 1.00 132 4.584 54.475 7.592 3 U 1.841000E+06 0.000000E+00 a 0 567 566 577 #VC 0.64805 #QU 0.991 #SUP 1.00 135 2.042 28.515 3.495 3 U 1.183000E+06 0.000000E+00 a 0 439 438 442 #QU 1.000 #SUP 1.00 138 2.043 28.515 4.152 3 U 2.195000E+06 0.000000E+00 a 0 439 438 433 #QU 0.992 #SUP 0.99 139 2.139 28.515 2.503 3 U 1.649000E+06 0.000000E+00 a 0 440 438 435 #QU 1.000 #SUP 1.00 140 2.042 28.515 2.505 3 U 2.267000E+06 0.000000E+00 a 0 439 438 435 #QU 1.000 #SUP 1.00 141 4.243 53.236 0.983 3 U 1.039000E+07 0.000000E+00 a 0 3 2 10 #QU 0.999 #SUP 1.00 143 4.243 53.236 1.707 3 U 1.568000E+06 0.000000E+00 a 0 3 2 6 #QU 1.000 #SUP 1.00 149 1.014 23.488 1.486 3 U 6.720000E+06 0.000000E+00 a 0 418 420 413 #QU 0.996 #SUP 1.00 150 1.014 23.488 1.854 3 U 1.743000E+07 0.000000E+00 a 0 10 12 9 #VC 0.18955 #QU 0.397 #SUP 1.00 150 1.014 23.488 1.854 3 U 1.743000E+07 0.000000E+00 a 0 418 420 414 #VC 0.33321 #QU 0.667 #SUP 1.00 150 1.014 23.488 1.854 3 U 1.743000E+07 0.000000E+00 a 0 418 420 417 #VC 0.47724 #QU 0.999 #SUP 1.00 153 1.014 23.488 8.080 3 U 2.063000E+06 0.000000E+00 a 0 418 420 409 #QU 0.999 #SUP 1.00 156 1.718 27.052 3.711 3 U 5.180000E+06 0.000000E+00 a 0 108 107 111 #VC 0.48158 #QU 0.929 #SUP 1.00 156 1.718 27.052 3.711 3 U 5.180000E+06 0.000000E+00 a 0 402 400 405 #VC 0.51842 #QU 1.000 #SUP 1.00 160 1.570 27.360 1.690 3 U 1.027000E+06 0.000000E+00 a 0 215 213 211 #QU 0.981 #SUP 0.98 163 4.443 59.831 0.919 3 U 2.887000E+06 0.000000E+00 a 0 377 376 380 #QU 1.000 #SUP 1.00 164 2.220 32.541 0.924 3 U 1.863000E+07 0.000000E+00 a 0 379 378 380 #QU 0.999 #SUP 1.00 165 2.220 32.541 4.439 3 U 2.372000E+06 0.000000E+00 a 0 379 378 377 #QU 0.999 #SUP 1.00 166 2.220 32.541 9.548 3 U 3.251000E+06 0.000000E+00 a 0 379 378 375 #QU 0.994 #SUP 0.99 168 0.982 21.356 9.554 3 U 4.095000E+06 0.000000E+00 a 0 381 386 375 #QU 0.995 #SUP 1.00 169 0.919 20.883 9.542 3 U 4.280000E+06 0.000000E+00 a 0 380 382 375 #QU 0.984 #SUP 0.98 173 0.919 20.883 2.210 3 U 1.601000E+07 0.000000E+00 a 0 380 382 379 #QU 0.989 #SUP 0.99 177 0.982 21.356 2.218 3 U 1.702000E+06 0.000000E+00 a 0 381 386 379 #QU 1.000 #SUP 1.00 178 3.307 41.031 2.842 3 U 4.006000E+06 0.000000E+00 a 0 369 367 368 #QU 0.806 #SUP 0.81 179 2.870 41.031 3.313 3 U 4.657000E+06 0.000000E+00 a 0 368 367 369 #QU 0.997 #SUP 1.00 182 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4.026 63.334 4.582 3 U 3.278000E+06 0.000000E+00 a 0 579 578 567 #QU 0.959 #SUP 0.96 903 2.075 33.697 0.853 3 U 2.933000E+07 0.000000E+00 a 0 581 580 582 #VC 0.44099 #QU 0.789 #SUP 1.00 903 2.075 33.697 0.853 3 U 2.933000E+07 0.000000E+00 a 0 581 580 583 #VC 0.55901 #QU 1.000 #SUP 1.00 904 4.026 63.334 0.853 3 U 1.447000E+07 0.000000E+00 a 0 579 578 582 #VC 0.27202 #QU 0.333 #SUP 0.93 904 4.026 63.334 0.853 3 U 1.447000E+07 0.000000E+00 a 0 579 578 583 #VC 0.72798 #QU 0.897 #SUP 0.93 907 2.087 34.077 0.996 3 U 2.304000E+07 0.000000E+00 a 0 535 534 536 #QU 1.000 #SUP 1.00 908 1.653 46.994 0.949 4 U 1.158000E+07 0.000000E+00 a 0 0 0 0 909 1.521 46.994 0.941 4 U 6.149000E+06 0.000000E+00 a 0 0 0 0 910 3.977 60.668 1.345 3 U 3.536000E+06 0.000000E+00 a 0 449 448 458 #QU 0.997 #SUP 1.00 911 3.977 60.668 0.755 3 U 5.843000E+06 0.000000E+00 a 0 449 448 461 #QU 0.913 #SUP 0.91 912 1.472 40.745 0.664 3 U 1.025000E+07 0.000000E+00 a 0 451 450 452 #QU 0.999 #SUP 1.00 913 0.757 14.049 1.466 3 U 1.005000E+07 0.000000E+00 a 0 461 462 451 #QU 0.991 #SUP 0.99 914 0.667 17.943 1.335 3 U 7.725000E+06 0.000000E+00 a 0 452 453 458 #QU 0.999 #SUP 1.00 915 3.498 50.275 2.158 3 U 5.015000E+06 0.000000E+00 a 0 442 431 440 #QU 0.929 #SUP 0.93 916 3.498 50.275 1.596 3 U 3.533000E+06 0.000000E+00 a 0 442 431 436 #QU 0.989 #SUP 0.99 917 1.886 42.640 0.971 3 U 4.361000E+06 0.000000E+00 a 0 414 412 419 #QU 0.997 #SUP 1.00 918 1.886 42.640 1.033 3 U 3.761000E+06 0.000000E+00 a 0 414 412 418 #QU 0.929 #SUP 0.93 919 1.886 42.640 1.485 3 U 2.178000E+06 0.000000E+00 a 0 414 412 413 #QU 0.997 #SUP 1.00 921 1.479 42.640 0.967 3 U 2.375000E+06 0.000000E+00 a 0 413 412 381 #VC 0.49073 #QU 0.255 #SUP 1.00 921 1.479 42.640 0.967 3 U 2.375000E+06 0.000000E+00 a 0 413 412 419 #VC 0.50927 #QU 1.000 #SUP 1.00 922 1.479 42.640 1.011 3 U 1.836000E+06 0.000000E+00 a 0 413 412 418 #QU 1.000 #SUP 1.00 923 1.479 42.640 1.864 3 U 2.059000E+06 0.000000E+00 a 0 413 412 414 #VC 0.48165 #QU 0.895 #SUP 1.00 923 1.479 42.640 1.864 3 U 2.059000E+06 0.000000E+00 a 0 413 412 417 #VC 0.51835 #QU 0.964 #SUP 1.00 925 1.014 23.488 3.463 3 U 4.390000E+06 0.000000E+00 a 0 10 12 34 #VC 0.24422 #QU 0.209 #SUP 0.72 925 1.014 23.488 3.463 3 U 4.390000E+06 0.000000E+00 a 0 418 420 442 #VC 0.75578 #QU 0.650 #SUP 0.72 926 0.965 26.389 1.486 3 U 1.004000E+07 0.000000E+00 a 0 419 424 413 #QU 0.996 #SUP 1.00 927 0.965 26.389 1.857 3 U 1.996000E+07 0.000000E+00 a 0 419 424 414 #VC 0.19228 #QU 0.209 #SUP 1.00 927 0.965 26.389 1.857 3 U 1.996000E+07 0.000000E+00 a 0 419 424 417 #VC 0.80772 #QU 0.994 #SUP 1.00 928 0.965 26.389 8.756 3 U 2.028000E+06 0.000000E+00 a 0 419 424 498 #QU 0.617 #SUP 0.62 930 1.849 27.682 3.745 3 U 3.397000E+06 0.000000E+00 a 0 417 416 494 #QU 0.845 #SUP 0.85 931 1.849 27.682 4.785 3 U 1.729000E+06 0.000000E+00 a 0 417 416 411 #QU 0.994 #SUP 0.99 932 1.849 27.682 8.063 3 U 1.655000E+06 0.000000E+00 a 0 417 416 409 #QU 0.880 #SUP 0.88 933 1.849 27.682 0.962 3 U 1.545000E+07 0.000000E+00 a 0 417 416 419 #QU 1.000 #SUP 1.00 934 4.398 63.419 3.721 3 U 3.131000E+06 0.000000E+00 a 0 395 394 405 #QU 0.996 #SUP 1.00 935 2.127 32.426 8.054 3 U 2.530000E+06 0.000000E+00 a 0 397 396 409 #QU 0.806 #SUP 0.81 936 3.714 51.012 1.708 3 U 4.747000E+06 0.000000E+00 a 0 405 393 402 #QU 0.989 #SUP 0.99 937 0.982 21.356 8.745 3 U 1.802000E+06 0.000000E+00 a 0 381 386 498 #QU 0.989 #SUP 0.99 938 4.443 59.831 0.984 3 U 2.887000E+06 0.000000E+00 a 0 377 376 381 #QU 1.000 #SUP 1.00 939 2.220 32.541 0.980 3 U 1.858000E+07 0.000000E+00 a 0 379 378 381 #QU 1.000 #SUP 1.00 941 5.548 54.701 7.245 3 U 3.015000E+06 0.000000E+00 a 0 118 117 123 #QU 0.985 #SUP 0.99 946 3.795 66.057 4.225 3 U 5.155000E+06 0.000000E+00 a 0 155 153 154 #QU 0.919 #SUP 0.92 947 0.909 31.433 1.992 3 U 5.713000E+06 0.000000E+00 a 0 105 103 104 #QU 1.000 #SUP 1.00 949 2.077 27.052 4.439 3 U 1.820000E+06 0.000000E+00 a 0 401 400 377 #QU 0.949 #SUP 0.95 952 0.852 20.202 8.286 3 U 1.741000E+06 0.000000E+00 a 0 583 588 565 #QU 0.699 #SUP 0.70 953 2.075 33.697 9.066 3 U 1.523000E+06 0.000000E+00 a 0 535 534 531 #QU 0.386 #SUP 0.39 954 1.923 32.459 0.905 3 U 2.833000E+06 0.000000E+00 a 0 554 552 537 #QU 1.000 #SUP 1.00 955 1.923 32.459 0.994 3 U 2.833000E+06 0.000000E+00 a 0 554 552 11 #QU 0.931 #SUP 0.93 956 2.270 32.459 0.908 3 U 2.833000E+06 0.000000E+00 a 0 553 552 537 #QU 0.999 #SUP 1.00 957 2.270 32.459 0.991 3 U 2.833000E+06 0.000000E+00 a 0 553 552 11 #QU 0.943 #SUP 0.94 958 3.788 50.844 0.907 3 U 3.231000E+06 0.000000E+00 a 0 560 549 537 #QU 1.000 #SUP 1.00 959 1.972 27.562 3.788 3 U 7.600000E+06 0.000000E+00 a 0 558 556 560 #QU 1.000 #SUP 1.00 960 1.977 27.834 4.759 4 U 2.075000E+06 0.000000E+00 a 0 0 0 0 961 1.971 27.562 5.094 3 U 1.844000E+06 0.000000E+00 a 0 558 556 551 #QU 1.000 #SUP 1.00 962 1.971 27.562 0.991 3 U 3.901000E+06 0.000000E+00 a 0 558 556 11 #QU 0.889 #SUP 0.89 963 2.071 27.562 0.991 3 U 1.515000E+06 0.000000E+00 a 0 33 30 10 #VC 0.28746 #QU 0.489 #SUP 0.98 963 2.071 27.562 0.991 3 U 1.515000E+06 0.000000E+00 a 0 33 30 11 #VC 0.16372 #QU 0.279 #SUP 0.98 963 2.071 27.562 0.991 3 U 1.515000E+06 0.000000E+00 a 0 557 556 11 #VC 0.54882 #QU 0.935 #SUP 0.98 964 1.971 27.562 0.906 3 U 1.891000E+06 0.000000E+00 a 0 558 556 537 #QU 0.999 #SUP 1.00 968 0.993 20.950 5.209 3 U 3.192000E+06 0.000000E+00 a 0 536 538 522 #QU 0.705 #SUP 0.70 969 0.904 20.950 4.804 3 U 2.915000E+06 0.000000E+00 a 0 537 542 533 #QU 1.000 #SUP 1.00 970 0.904 20.950 5.211 3 U 1.198000E+06 0.000000E+00 a 0 380 382 500 #VC 0.50157 #QU 0.923 #SUP 0.99 970 0.904 20.950 5.211 3 U 1.198000E+06 0.000000E+00 a 0 380 382 522 #VC 0.49843 #QU 0.933 #SUP 0.99 974 5.210 52.806 4.324 4 U 2.767000E+06 0.000000E+00 a 0 0 0 0 975 5.210 52.806 1.523 3 U 1.759000E+06 0.000000E+00 a 0 500 499 503 #QU 1.000 #SUP 1.00 976 4.245 58.412 1.390 4 U 1.352000E+06 0.000000E+00 a 0 0 0 0 977 3.977 60.668 4.240 4 U 3.011000E+06 0.000000E+00 a 0 0 0 0 978 0.667 17.943 4.244 3 U 1.583000E+06 0.000000E+00 a 0 452 453 470 #QU 0.973 #SUP 0.97 979 1.586 32.275 2.138 3 U 1.467000E+06 0.000000E+00 a 0 436 434 440 #QU 1.000 #SUP 1.00 980 2.041 28.515 3.788 3 U 9.173000E+05 0.000000E+00 a 0 439 438 443 #QU 1.000 #SUP 1.00 981 2.138 28.515 3.783 3 U 9.173000E+05 0.000000E+00 a 0 440 438 443 #QU 0.999 #SUP 1.00 982 1.718 27.052 0.969 3 U 1.515000E+06 0.000000E+00 a 0 402 400 381 #VC 0.58246 #QU 0.968 #SUP 0.98 982 1.718 27.052 0.969 3 U 1.515000E+06 0.000000E+00 a 0 402 400 419 #VC 0.41754 #QU 0.508 #SUP 0.98 983 2.127 32.426 0.964 4 U 1.611000E+06 0.000000E+00 a 0 0 0 0 985 2.870 41.031 8.768 3 U 1.685000E+06 0.000000E+00 a 0 368 367 364 #QU 0.996 #SUP 1.00 986 3.307 41.031 4.928 3 U 1.055000E+06 0.000000E+00 a 0 369 367 366 #QU 1.000 #SUP 1.00 987 2.870 41.031 4.932 3 U 1.196000E+06 0.000000E+00 a 0 368 367 366 #QU 0.997 #SUP 1.00 988 2.870 41.031 0.924 3 U 1.355000E+06 0.000000E+00 a 0 368 367 380 #QU 0.927 #SUP 0.93 989 5.226 54.999 3.435 3 U 1.939000E+06 0.000000E+00 a 0 341 340 343 #QU 0.994 #SUP 0.99 990 5.225 54.999 7.409 3 U 1.395000E+06 0.000000E+00 a 0 341 340 339 #QU 1.000 #SUP 1.00 991 5.226 54.999 2.273 4 U 1.345000E+06 0.000000E+00 a 0 0 0 0 993 4.335 55.780 1.431 3 U 3.569000E+06 0.000000E+00 a 0 315 314 322 #QU 0.999 #SUP 1.00 994 4.335 55.780 1.378 3 U 2.937000E+06 0.000000E+00 a 0 315 314 321 #QU 1.000 #SUP 1.00 995 4.335 55.780 1.679 3 U 1.729000E+06 0.000000E+00 a 0 41 40 49 #VC 0.33313 #QU 0.500 #SUP 1.00 995 4.335 55.780 1.679 3 U 1.729000E+06 0.000000E+00 a 0 315 314 326 #VC 0.66687 #QU 1.000 #SUP 1.00 996 4.335 55.780 8.646 3 U 3.249000E+06 0.000000E+00 a 0 315 314 313 #QU 1.000 #SUP 1.00 997 1.435 25.170 8.646 3 U 2.369000E+06 0.000000E+00 a 0 322 320 313 #QU 1.000 #SUP 1.00 998 1.378 25.170 8.644 3 U 2.399000E+06 0.000000E+00 a 0 321 320 313 #QU 0.999 #SUP 1.00 999 4.335 55.780 1.610 3 U 1.630000E+06 0.000000E+00 a 0 41 40 49 #VC 0.32594 #QU 0.484 #SUP 1.00 999 4.335 55.780 1.610 3 U 1.630000E+06 0.000000E+00 a 0 315 314 325 #VC 0.67406 #QU 1.000 #SUP 1.00 1000 2.065 31.472 1.680 3 U 6.887000E+06 0.000000E+00 a 0 318 316 326 #QU 1.000 #SUP 1.00 1001 2.065 31.472 1.613 3 U 6.887000E+06 0.000000E+00 a 0 318 316 325 #QU 0.998 #SUP 1.00 1002 2.065 31.472 1.378 3 U 6.887000E+06 0.000000E+00 a 0 318 316 321 #QU 1.000 #SUP 1.00 1003 1.804 31.472 1.682 3 U 1.530000E+06 0.000000E+00 a 0 43 42 49 #VC 0.36647 #QU 0.578 #SUP 1.00 1003 1.804 31.472 1.682 3 U 1.530000E+06 0.000000E+00 a 0 317 316 326 #VC 0.63353 #QU 1.000 #SUP 1.00 1004 1.804 31.472 1.610 3 U 1.852000E+06 0.000000E+00 a 0 43 42 49 #VC 0.38156 #QU 0.617 #SUP 1.00 1004 1.804 31.472 1.610 3 U 1.852000E+06 0.000000E+00 a 0 317 316 325 #VC 0.61844 #QU 1.000 #SUP 1.00 1005 1.612 28.877 1.377 3 U 9.495000E+07 0.000000E+00 a 0 325 324 321 #QU 0.854 #SUP 0.85 1006 1.681 28.877 1.378 3 U 9.305000E+07 0.000000E+00 a 0 326 324 321 #QU 1.000 #SUP 1.00 1007 2.992 42.283 8.649 3 U 1.365000E+06 0.000000E+00 a 0 331 328 313 #QU 0.999 #SUP 1.00 1009 4.398 55.921 2.709 3 U 1.883000E+06 0.000000E+00 a 0 303 302 306 #QU 1.000 #SUP 1.00 1010 4.398 55.921 2.480 3 U 2.136000E+06 0.000000E+00 a 0 303 302 82 #QU 0.950 #SUP 0.95 1011 2.702 41.371 2.476 3 U 1.813000E+06 0.000000E+00 a 0 306 304 82 #QU 0.938 #SUP 0.94 1012 2.635 41.371 2.475 3 U 1.813000E+06 0.000000E+00 a 0 305 304 82 #QU 0.887 #SUP 0.89 1016 1.474 27.369 8.741 3 U 9.994000E+05 0.000000E+00 a 0 245 243 364 #QU 0.838 #SUP 0.84 1017 1.314 27.369 8.729 3 U 1.359000E+06 0.000000E+00 a 0 244 243 364 #QU 0.624 #SUP 0.62 1019 1.966 38.652 4.586 3 U 1.747000E+06 0.000000E+00 a 0 237 236 208 #QU 0.985 #SUP 0.98 1020 3.955 57.359 1.424 3 U 1.669000E+06 0.000000E+00 a 0 163 162 165 #VC 0.50023 #QU 1.000 #SUP 1.00 1020 3.955 57.359 1.424 3 U 1.669000E+06 0.000000E+00 a 0 163 162 169 #VC 0.49977 #QU 0.999 #SUP 1.00 1022 0.804 24.298 1.897 4 U 1.754000E+06 0.000000E+00 a 0 0 0 0 1025 3.829 44.826 4.186 3 U 1.803000E+06 0.000000E+00 a 0 298 295 256 #QU 0.350 #SUP 0.35 ; 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-aliphatic . 'not observed' 13.887 ppm . . . 4.699 . . 31172 1 2 . . C 13 C-aliphatic . 'not observed' 70.04 ppm . . . 41 . . 31172 1 3 . . H 1 H . 'not observed' 13.887 ppm . . . 4.699 . . 31172 1 stop_ save_