data_31062 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31062 _Entry.Title ; Solution structure of mu-theraphotoxin Cg4a from Chinese tarantula Chilobrachys jingzhao ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-12-01 _Entry.Accession_date 2022-12-01 _Entry.Last_release_date 2023-01-03 _Entry.Original_release_date 2023-01-03 _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 G. Sharma G. . . . 31062 2 X. Jia X. . . . 31062 3 Y. Chin Y. K.Y. . . 31062 4 M. Mobli M. . . . 31062 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TOXIN . 31062 'peptide; spider toxin; voltage-gated sodium channel modulator' . 31062 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31062 spectral_peak_list 3 31062 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 148 31062 '15N chemical shifts' 35 31062 '1H chemical shifts' 220 31062 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 . . 2023-10-31 . original BMRB . 31062 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8FD4 'BMRB Entry Tracking System' 31062 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31062 _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 ; Solution structure of mu-theraphotoxin Cg4a from Chinese tarantula Chilobrachys jingzhao ; _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 G. Sharma G. . . . 31062 1 2 J. Deuis J. . . . 31062 1 3 S. Rahnama S. . . . 31062 1 4 X. Jia X. . . . 31062 1 5 Y. Chin Y. K.Y. . . 31062 1 6 E. Undheim E. A.B. . . 31062 1 7 I. Vetter I. . . . 31062 1 8 M. Mobli M. . . . 31062 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31062 _Assembly.ID 1 _Assembly.Name 'Jingzhaotoxin F7-10.36' _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 . . . . . . 31062 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 2 2 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . . . 31062 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 31062 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 31062 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31062 _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 ; SCKVPFNECKYGADECCKGY VCSKRDGWCKYHIN ; _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 34 _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 3942.549 _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 'Mu-theraphotoxin Cg4a' common 31062 1 'Peptide F7-10.36' common 31062 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 . SER . 31062 1 2 . CYS . 31062 1 3 . LYS . 31062 1 4 . VAL . 31062 1 5 . PRO . 31062 1 6 . PHE . 31062 1 7 . ASN . 31062 1 8 . GLU . 31062 1 9 . CYS . 31062 1 10 . LYS . 31062 1 11 . TYR . 31062 1 12 . GLY . 31062 1 13 . ALA . 31062 1 14 . ASP . 31062 1 15 . GLU . 31062 1 16 . CYS . 31062 1 17 . CYS . 31062 1 18 . LYS . 31062 1 19 . GLY . 31062 1 20 . TYR . 31062 1 21 . VAL . 31062 1 22 . CYS . 31062 1 23 . SER . 31062 1 24 . LYS . 31062 1 25 . ARG . 31062 1 26 . ASP . 31062 1 27 . GLY . 31062 1 28 . TRP . 31062 1 29 . CYS . 31062 1 30 . LYS . 31062 1 31 . TYR . 31062 1 32 . HIS . 31062 1 33 . ILE . 31062 1 34 . ASN . 31062 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 . SER 1 1 31062 1 . CYS 2 2 31062 1 . LYS 3 3 31062 1 . VAL 4 4 31062 1 . PRO 5 5 31062 1 . PHE 6 6 31062 1 . ASN 7 7 31062 1 . GLU 8 8 31062 1 . CYS 9 9 31062 1 . LYS 10 10 31062 1 . TYR 11 11 31062 1 . GLY 12 12 31062 1 . ALA 13 13 31062 1 . ASP 14 14 31062 1 . GLU 15 15 31062 1 . CYS 16 16 31062 1 . CYS 17 17 31062 1 . LYS 18 18 31062 1 . GLY 19 19 31062 1 . TYR 20 20 31062 1 . VAL 21 21 31062 1 . CYS 22 22 31062 1 . SER 23 23 31062 1 . LYS 24 24 31062 1 . ARG 25 25 31062 1 . ASP 26 26 31062 1 . GLY 27 27 31062 1 . TRP 28 28 31062 1 . CYS 29 29 31062 1 . LYS 30 30 31062 1 . TYR 31 31 31062 1 . HIS 32 32 31062 1 . ILE 33 33 31062 1 . ASN 34 34 31062 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 31062 _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 . 278060 organism . 'Chilobrachys guangxiensis' 'Chilobrachys guangxiensis' . . Eukaryota Metazoa Chilobrachys guangxiensis . . . . . . . . . . . . . 31062 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 31062 _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 . . . . . . . . . . 31062 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31062 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '340 uM [U-100% 13C; U-100% 15N] Mu-theraphotoxin Cg4a, 20 mM sodium acetate, 5 % [U-2H] 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 'Mu-theraphotoxin Cg4a' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 340 . . uM . . . . 31062 1 2 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 31062 1 3 D2O [U-2H] . . . . . . 5 . . % . . . . 31062 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 31062 _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' 20 . mM 31062 1 pH 5 . pH 31062 1 pressure 1 . atm 31062 1 temperature 298 . K 31062 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31062 _Software.ID 1 _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' . . 31062 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31062 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31062 _Software.ID 2 _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 . . 31062 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31062 2 'peak picking' . 31062 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31062 _Software.ID 3 _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' . . 31062 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31062 3 processing . 31062 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31062 _Software.ID 4 _Software.Type . _Software.Name TALOS-N _Software.Version . _Software.DOI . _Software.Details ; Protein backbone and sidechain torsion angles predicted from NMR chemical shifts using artificial neural networks; Y. Shen and A. Bax; J Biomol NMR 2013 Vol. 56 Issue 3 Pages 227-41. ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID TALOS . . 31062 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'geometry optimization' . 31062 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 31062 _Software.ID 5 _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 'http://rnmrtk.uchc.edu/rnmrtk/RNMRTK. html' . . 31062 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31062 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31062 _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 31062 _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 . . . 31062 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 31062 _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-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31062 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31062 1 3 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31062 1 4 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31062 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31062 1 6 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31062 1 7 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31062 1 8 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31062 1 9 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31062 1 10 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31062 1 11 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31062 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 31062 _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 4.7546646 internal indirect 0.25144953 . . . . . 31062 1 H 1 water protons . . . . ppm 4.7546646 internal direct 1 . . . . . 31062 1 N 15 water protons . . . . ppm 4.7546646 internal indirect 0.101329118 . . . . . 31062 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 31062 _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 0.04 _Assigned_chem_shift_list.Chem_shift_13C_err 0.4 _Assigned_chem_shift_list.Chem_shift_15N_err 0.4 _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-13C HSQC' . . . 31062 1 2 '2D 1H-15N HSQC' . . . 31062 1 3 '3D 1H-13C NOESY aliphatic' . . . 31062 1 4 '3D 1H-13C NOESY aromatic' . . . 31062 1 5 '3D 1H-15N NOESY' . . . 31062 1 6 '3D C(CO)NH' . . . 31062 1 7 '3D HNCACB' . . . 31062 1 8 '3D H(CCO)NH' . . . 31062 1 9 '3D CBCA(CO)NH' . . . 31062 1 10 '3D HNCO' . . . 31062 1 11 '3D HBHA(CO)NH' . . . 31062 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 SER HA H 1 4.218 0.000 . 1 . . . . A 1 SER HA . 31062 1 2 . 1 . 1 1 1 SER HB2 H 1 4.034 0.000 . 2 . . . . A 1 SER HB2 . 31062 1 3 . 1 . 1 1 1 SER HB3 H 1 3.976 0.000 . 2 . . . . A 1 SER HB3 . 31062 1 4 . 1 . 1 1 1 SER C C 13 170.285 0.000 . 1 . . . . A 1 SER C . 31062 1 5 . 1 . 1 1 1 SER CA C 13 57.352 0.000 . 1 . . . . A 1 SER CA . 31062 1 6 . 1 . 1 1 1 SER CB C 13 63.154 0.000 . 1 . . . . A 1 SER CB . 31062 1 7 . 1 . 1 2 2 CYS H H 1 8.601 0.000 . 1 . . . . A 2 CYS H . 31062 1 8 . 1 . 1 2 2 CYS HA H 1 4.955 0.000 . 1 . . . . A 2 CYS HA . 31062 1 9 . 1 . 1 2 2 CYS HB2 H 1 3.215 0.001 . 2 . . . . A 2 CYS HB2 . 31062 1 10 . 1 . 1 2 2 CYS HB3 H 1 3.127 0.001 . 2 . . . . A 2 CYS HB3 . 31062 1 11 . 1 . 1 2 2 CYS C C 13 173.540 0.000 . 1 . . . . A 2 CYS C . 31062 1 12 . 1 . 1 2 2 CYS CA C 13 54.778 0.000 . 1 . . . . A 2 CYS CA . 31062 1 13 . 1 . 1 2 2 CYS CB C 13 42.163 0.000 . 1 . . . . A 2 CYS CB . 31062 1 14 . 1 . 1 2 2 CYS N N 15 117.562 0.001 . 1 . . . . A 2 CYS N . 31062 1 15 . 1 . 1 3 3 LYS H H 1 8.743 0.000 . 1 . . . . A 3 LYS H . 31062 1 16 . 1 . 1 3 3 LYS HA H 1 4.532 0.000 . 1 . . . . A 3 LYS HA . 31062 1 17 . 1 . 1 3 3 LYS HB2 H 1 1.892 0.000 . 1 . . . . A 3 LYS HB2 . 31062 1 18 . 1 . 1 3 3 LYS HB3 H 1 1.556 0.000 . 1 . . . . A 3 LYS HB3 . 31062 1 19 . 1 . 1 3 3 LYS HG2 H 1 1.472 0.000 . 1 . . . . A 3 LYS HG2 . 31062 1 20 . 1 . 1 3 3 LYS HG3 H 1 1.377 0.000 . 1 . . . . A 3 LYS HG3 . 31062 1 21 . 1 . 1 3 3 LYS HD2 H 1 1.418 0.000 . 1 . . . . A 3 LYS HD2 . 31062 1 22 . 1 . 1 3 3 LYS HD3 H 1 1.770 0.000 . 1 . . . . A 3 LYS HD3 . 31062 1 23 . 1 . 1 3 3 LYS HE2 H 1 2.964 0.000 . 2 . . . . A 3 LYS HE2 . 31062 1 24 . 1 . 1 3 3 LYS HE3 H 1 2.964 0.000 . 2 . . . . A 3 LYS HE3 . 31062 1 25 . 1 . 1 3 3 LYS C C 13 174.227 0.000 . 1 . . . . A 3 LYS C . 31062 1 26 . 1 . 1 3 3 LYS CA C 13 56.477 0.002 . 1 . . . . A 3 LYS CA . 31062 1 27 . 1 . 1 3 3 LYS CB C 13 36.635 0.008 . 1 . . . . A 3 LYS CB . 31062 1 28 . 1 . 1 3 3 LYS CG C 13 25.945 0.000 . 1 . . . . A 3 LYS CG . 31062 1 29 . 1 . 1 3 3 LYS CD C 13 29.684 0.001 . 1 . . . . A 3 LYS CD . 31062 1 30 . 1 . 1 3 3 LYS CE C 13 42.551 0.000 . 1 . . . . A 3 LYS CE . 31062 1 31 . 1 . 1 3 3 LYS N N 15 120.565 0.001 . 1 . . . . A 3 LYS N . 31062 1 32 . 1 . 1 4 4 VAL H H 1 7.830 0.000 . 1 . . . . A 4 VAL H . 31062 1 33 . 1 . 1 4 4 VAL HA H 1 4.263 0.000 . 1 . . . . A 4 VAL HA . 31062 1 34 . 1 . 1 4 4 VAL HB H 1 1.780 0.000 . 1 . . . . A 4 VAL HB . 31062 1 35 . 1 . 1 4 4 VAL HG11 H 1 0.777 0.000 . 2 . . . . A 4 VAL HG11 . 31062 1 36 . 1 . 1 4 4 VAL HG12 H 1 0.777 0.000 . 2 . . . . A 4 VAL HG12 . 31062 1 37 . 1 . 1 4 4 VAL HG13 H 1 0.777 0.000 . 2 . . . . A 4 VAL HG13 . 31062 1 38 . 1 . 1 4 4 VAL HG21 H 1 0.562 0.000 . 2 . . . . A 4 VAL HG21 . 31062 1 39 . 1 . 1 4 4 VAL HG22 H 1 0.562 0.000 . 2 . . . . A 4 VAL HG22 . 31062 1 40 . 1 . 1 4 4 VAL HG23 H 1 0.562 0.000 . 2 . . . . A 4 VAL HG23 . 31062 1 41 . 1 . 1 4 4 VAL CA C 13 57.353 0.000 . 1 . . . . A 4 VAL CA . 31062 1 42 . 1 . 1 4 4 VAL CB C 13 31.317 0.000 . 1 . . . . A 4 VAL CB . 31062 1 43 . 1 . 1 4 4 VAL CG1 C 13 21.946 0.001 . 1 . . . . A 4 VAL CG1 . 31062 1 44 . 1 . 1 4 4 VAL CG2 C 13 17.100 0.002 . 1 . . . . A 4 VAL CG2 . 31062 1 45 . 1 . 1 4 4 VAL N N 15 111.814 0.009 . 1 . . . . A 4 VAL N . 31062 1 46 . 1 . 1 5 5 PRO HA H 1 4.087 0.000 . 1 . . . . A 5 PRO HA . 31062 1 47 . 1 . 1 5 5 PRO HB2 H 1 0.519 0.000 . 1 . . . . A 5 PRO HB2 . 31062 1 48 . 1 . 1 5 5 PRO HB3 H 1 0.407 0.000 . 1 . . . . A 5 PRO HB3 . 31062 1 49 . 1 . 1 5 5 PRO HG2 H 1 0.224 0.000 . 1 . . . . A 5 PRO HG2 . 31062 1 50 . 1 . 1 5 5 PRO HG3 H 1 0.376 0.000 . 1 . . . . A 5 PRO HG3 . 31062 1 51 . 1 . 1 5 5 PRO HD2 H 1 2.364 0.000 . 2 . . . . A 5 PRO HD2 . 31062 1 52 . 1 . 1 5 5 PRO HD3 H 1 1.486 0.000 . 2 . . . . A 5 PRO HD3 . 31062 1 53 . 1 . 1 5 5 PRO C C 13 177.792 0.000 . 1 . . . . A 5 PRO C . 31062 1 54 . 1 . 1 5 5 PRO CA C 13 58.584 0.000 . 1 . . . . A 5 PRO CA . 31062 1 55 . 1 . 1 5 5 PRO CB C 13 30.937 0.000 . 1 . . . . A 5 PRO CB . 31062 1 56 . 1 . 1 5 5 PRO CG C 13 28.925 0.000 . 1 . . . . A 5 PRO CG . 31062 1 57 . 1 . 1 5 5 PRO CD C 13 49.657 0.006 . 1 . . . . A 5 PRO CD . 31062 1 58 . 1 . 1 6 6 PHE H H 1 7.919 0.001 . 1 . . . . A 6 PHE H . 31062 1 59 . 1 . 1 6 6 PHE HA H 1 4.628 0.001 . 1 . . . . A 6 PHE HA . 31062 1 60 . 1 . 1 6 6 PHE HB2 H 1 2.281 0.001 . 2 . . . . A 6 PHE HB2 . 31062 1 61 . 1 . 1 6 6 PHE HB3 H 1 2.200 0.003 . 2 . . . . A 6 PHE HB3 . 31062 1 62 . 1 . 1 6 6 PHE HD1 H 1 6.792 0.000 . 1 . . . . A 6 PHE HD1 . 31062 1 63 . 1 . 1 6 6 PHE HD2 H 1 6.792 0.000 . 1 . . . . A 6 PHE HD2 . 31062 1 64 . 1 . 1 6 6 PHE HE1 H 1 7.375 0.000 . 1 . . . . A 6 PHE HE1 . 31062 1 65 . 1 . 1 6 6 PHE HE2 H 1 7.375 0.000 . 1 . . . . A 6 PHE HE2 . 31062 1 66 . 1 . 1 6 6 PHE HZ H 1 7.376 0.000 . 1 . . . . A 6 PHE HZ . 31062 1 67 . 1 . 1 6 6 PHE C C 13 174.200 0.000 . 1 . . . . A 6 PHE C . 31062 1 68 . 1 . 1 6 6 PHE CA C 13 60.266 0.000 . 1 . . . . A 6 PHE CA . 31062 1 69 . 1 . 1 6 6 PHE CB C 13 37.632 0.000 . 1 . . . . A 6 PHE CB . 31062 1 70 . 1 . 1 6 6 PHE CD1 C 13 132.694 0.003 . 1 . . . . A 6 PHE CD1 . 31062 1 71 . 1 . 1 6 6 PHE CD2 C 13 132.694 0.000 . 1 . . . . A 6 PHE CD2 . 31062 1 72 . 1 . 1 6 6 PHE CE1 C 13 130.870 0.004 . 1 . . . . A 6 PHE CE1 . 31062 1 73 . 1 . 1 6 6 PHE CE2 C 13 130.870 0.000 . 1 . . . . A 6 PHE CE2 . 31062 1 74 . 1 . 1 6 6 PHE CZ C 13 129.537 0.000 . 1 . . . . A 6 PHE CZ . 31062 1 75 . 1 . 1 6 6 PHE N N 15 130.001 0.000 . 1 . . . . A 6 PHE N . 31062 1 76 . 1 . 1 7 7 ASN H H 1 8.922 0.000 . 1 . . . . A 7 ASN H . 31062 1 77 . 1 . 1 7 7 ASN HA H 1 4.538 0.002 . 1 . . . . A 7 ASN HA . 31062 1 78 . 1 . 1 7 7 ASN HB2 H 1 2.685 0.001 . 1 . . . . A 7 ASN HB2 . 31062 1 79 . 1 . 1 7 7 ASN HB3 H 1 2.762 0.000 . 1 . . . . A 7 ASN HB3 . 31062 1 80 . 1 . 1 7 7 ASN HD21 H 1 7.449 0.000 . 1 . . . . A 7 ASN HD21 . 31062 1 81 . 1 . 1 7 7 ASN HD22 H 1 7.161 0.000 . 1 . . . . A 7 ASN HD22 . 31062 1 82 . 1 . 1 7 7 ASN C C 13 174.922 0.000 . 1 . . . . A 7 ASN C . 31062 1 83 . 1 . 1 7 7 ASN CA C 13 53.418 0.004 . 1 . . . . A 7 ASN CA . 31062 1 84 . 1 . 1 7 7 ASN CB C 13 40.526 0.010 . 1 . . . . A 7 ASN CB . 31062 1 85 . 1 . 1 7 7 ASN N N 15 119.658 0.003 . 1 . . . . A 7 ASN N . 31062 1 86 . 1 . 1 7 7 ASN ND2 N 15 112.534 0.000 . 1 . . . . A 7 ASN ND2 . 31062 1 87 . 1 . 1 8 8 GLU H H 1 8.665 0.000 . 1 . . . . A 8 GLU H . 31062 1 88 . 1 . 1 8 8 GLU HA H 1 4.776 0.000 . 1 . . . . A 8 GLU HA . 31062 1 89 . 1 . 1 8 8 GLU HB2 H 1 2.129 0.001 . 2 . . . . A 8 GLU HB2 . 31062 1 90 . 1 . 1 8 8 GLU HB3 H 1 2.129 0.001 . 2 . . . . A 8 GLU HB3 . 31062 1 91 . 1 . 1 8 8 GLU HG2 H 1 2.629 0.000 . 2 . . . . A 8 GLU HG2 . 31062 1 92 . 1 . 1 8 8 GLU HG3 H 1 2.532 0.001 . 2 . . . . A 8 GLU HG3 . 31062 1 93 . 1 . 1 8 8 GLU C C 13 174.751 0.000 . 1 . . . . A 8 GLU C . 31062 1 94 . 1 . 1 8 8 GLU CA C 13 56.966 0.000 . 1 . . . . A 8 GLU CA . 31062 1 95 . 1 . 1 8 8 GLU CB C 13 29.542 0.000 . 1 . . . . A 8 GLU CB . 31062 1 96 . 1 . 1 8 8 GLU CG C 13 35.269 0.000 . 1 . . . . A 8 GLU CG . 31062 1 97 . 1 . 1 8 8 GLU N N 15 121.826 0.009 . 1 . . . . A 8 GLU N . 31062 1 98 . 1 . 1 9 9 CYS H H 1 8.568 0.001 . 1 . . . . A 9 CYS H . 31062 1 99 . 1 . 1 9 9 CYS HA H 1 4.936 0.000 . 1 . . . . A 9 CYS HA . 31062 1 100 . 1 . 1 9 9 CYS HB2 H 1 3.199 0.000 . 2 . . . . A 9 CYS HB2 . 31062 1 101 . 1 . 1 9 9 CYS HB3 H 1 3.120 0.001 . 2 . . . . A 9 CYS HB3 . 31062 1 102 . 1 . 1 9 9 CYS C C 13 171.906 0.000 . 1 . . . . A 9 CYS C . 31062 1 103 . 1 . 1 9 9 CYS CA C 13 53.190 0.000 . 1 . . . . A 9 CYS CA . 31062 1 104 . 1 . 1 9 9 CYS CB C 13 47.912 0.000 . 1 . . . . A 9 CYS CB . 31062 1 105 . 1 . 1 9 9 CYS N N 15 117.976 0.001 . 1 . . . . A 9 CYS N . 31062 1 106 . 1 . 1 10 10 LYS H H 1 8.648 0.000 . 1 . . . . A 10 LYS H . 31062 1 107 . 1 . 1 10 10 LYS HA H 1 4.370 0.000 . 1 . . . . A 10 LYS HA . 31062 1 108 . 1 . 1 10 10 LYS HB2 H 1 1.639 0.000 . 2 . . . . A 10 LYS HB2 . 31062 1 109 . 1 . 1 10 10 LYS HB3 H 1 1.614 0.000 . 2 . . . . A 10 LYS HB3 . 31062 1 110 . 1 . 1 10 10 LYS HG2 H 1 1.370 0.001 . 2 . . . . A 10 LYS HG2 . 31062 1 111 . 1 . 1 10 10 LYS HG3 H 1 1.220 0.000 . 2 . . . . A 10 LYS HG3 . 31062 1 112 . 1 . 1 10 10 LYS HD2 H 1 1.614 0.001 . 2 . . . . A 10 LYS HD2 . 31062 1 113 . 1 . 1 10 10 LYS HD3 H 1 1.614 0.001 . 2 . . . . A 10 LYS HD3 . 31062 1 114 . 1 . 1 10 10 LYS HE2 H 1 2.956 0.001 . 2 . . . . A 10 LYS HE2 . 31062 1 115 . 1 . 1 10 10 LYS HE3 H 1 2.956 0.001 . 2 . . . . A 10 LYS HE3 . 31062 1 116 . 1 . 1 10 10 LYS C C 13 176.036 0.000 . 1 . . . . A 10 LYS C . 31062 1 117 . 1 . 1 10 10 LYS CA C 13 54.470 0.000 . 1 . . . . A 10 LYS CA . 31062 1 118 . 1 . 1 10 10 LYS CB C 13 32.662 0.000 . 1 . . . . A 10 LYS CB . 31062 1 119 . 1 . 1 10 10 LYS CG C 13 24.539 0.005 . 1 . . . . A 10 LYS CG . 31062 1 120 . 1 . 1 10 10 LYS CD C 13 29.100 0.009 . 1 . . . . A 10 LYS CD . 31062 1 121 . 1 . 1 10 10 LYS CE C 13 42.187 0.000 . 1 . . . . A 10 LYS CE . 31062 1 122 . 1 . 1 10 10 LYS N N 15 122.943 0.000 . 1 . . . . A 10 LYS N . 31062 1 123 . 1 . 1 11 11 TYR H H 1 9.114 0.000 . 1 . . . . A 11 TYR H . 31062 1 124 . 1 . 1 11 11 TYR HA H 1 3.817 0.000 . 1 . . . . A 11 TYR HA . 31062 1 125 . 1 . 1 11 11 TYR HB2 H 1 2.977 0.000 . 2 . . . . A 11 TYR HB2 . 31062 1 126 . 1 . 1 11 11 TYR HB3 H 1 2.826 0.000 . 2 . . . . A 11 TYR HB3 . 31062 1 127 . 1 . 1 11 11 TYR HD1 H 1 6.935 0.003 . 1 . . . . A 11 TYR HD1 . 31062 1 128 . 1 . 1 11 11 TYR HD2 H 1 6.935 0.003 . 1 . . . . A 11 TYR HD2 . 31062 1 129 . 1 . 1 11 11 TYR HE1 H 1 6.917 0.000 . 1 . . . . A 11 TYR HE1 . 31062 1 130 . 1 . 1 11 11 TYR HE2 H 1 6.917 0.000 . 1 . . . . A 11 TYR HE2 . 31062 1 131 . 1 . 1 11 11 TYR C C 13 176.258 0.000 . 1 . . . . A 11 TYR C . 31062 1 132 . 1 . 1 11 11 TYR CA C 13 61.657 0.000 . 1 . . . . A 11 TYR CA . 31062 1 133 . 1 . 1 11 11 TYR CB C 13 37.821 0.004 . 1 . . . . A 11 TYR CB . 31062 1 134 . 1 . 1 11 11 TYR CD1 C 13 133.140 0.000 . 1 . . . . A 11 TYR CD1 . 31062 1 135 . 1 . 1 11 11 TYR CD2 C 13 133.140 0.000 . 1 . . . . A 11 TYR CD2 . 31062 1 136 . 1 . 1 11 11 TYR CE1 C 13 118.536 0.003 . 1 . . . . A 11 TYR CE1 . 31062 1 137 . 1 . 1 11 11 TYR CE2 C 13 118.536 0.000 . 1 . . . . A 11 TYR CE2 . 31062 1 138 . 1 . 1 11 11 TYR N N 15 132.259 0.000 . 1 . . . . A 11 TYR N . 31062 1 139 . 1 . 1 12 12 GLY H H 1 8.310 0.000 . 1 . . . . A 12 GLY H . 31062 1 140 . 1 . 1 12 12 GLY HA2 H 1 3.308 0.001 . 2 . . . . A 12 GLY HA2 . 31062 1 141 . 1 . 1 12 12 GLY HA3 H 1 4.051 0.002 . 2 . . . . A 12 GLY HA3 . 31062 1 142 . 1 . 1 12 12 GLY C C 13 173.808 0.000 . 1 . . . . A 12 GLY C . 31062 1 143 . 1 . 1 12 12 GLY CA C 13 44.850 0.000 . 1 . . . . A 12 GLY CA . 31062 1 144 . 1 . 1 12 12 GLY N N 15 117.167 0.001 . 1 . . . . A 12 GLY N . 31062 1 145 . 1 . 1 13 13 ALA H H 1 7.612 0.000 . 1 . . . . A 13 ALA H . 31062 1 146 . 1 . 1 13 13 ALA HA H 1 4.516 0.002 . 1 . . . . A 13 ALA HA . 31062 1 147 . 1 . 1 13 13 ALA HB1 H 1 1.384 0.000 . 1 . . . . A 13 ALA HB1 . 31062 1 148 . 1 . 1 13 13 ALA HB2 H 1 1.384 0.000 . 1 . . . . A 13 ALA HB2 . 31062 1 149 . 1 . 1 13 13 ALA HB3 H 1 1.384 0.000 . 1 . . . . A 13 ALA HB3 . 31062 1 150 . 1 . 1 13 13 ALA C C 13 176.025 0.000 . 1 . . . . A 13 ALA C . 31062 1 151 . 1 . 1 13 13 ALA CA C 13 51.480 0.000 . 1 . . . . A 13 ALA CA . 31062 1 152 . 1 . 1 13 13 ALA CB C 13 19.649 0.007 . 1 . . . . A 13 ALA CB . 31062 1 153 . 1 . 1 13 13 ALA N N 15 122.012 0.007 . 1 . . . . A 13 ALA N . 31062 1 154 . 1 . 1 14 14 ASP H H 1 8.330 0.000 . 1 . . . . A 14 ASP H . 31062 1 155 . 1 . 1 14 14 ASP HA H 1 4.654 0.008 . 1 . . . . A 14 ASP HA . 31062 1 156 . 1 . 1 14 14 ASP HB2 H 1 2.929 0.001 . 2 . . . . A 14 ASP HB2 . 31062 1 157 . 1 . 1 14 14 ASP HB3 H 1 2.486 0.003 . 2 . . . . A 14 ASP HB3 . 31062 1 158 . 1 . 1 14 14 ASP C C 13 175.684 0.000 . 1 . . . . A 14 ASP C . 31062 1 159 . 1 . 1 14 14 ASP CA C 13 54.214 0.000 . 1 . . . . A 14 ASP CA . 31062 1 160 . 1 . 1 14 14 ASP CB C 13 39.306 0.006 . 1 . . . . A 14 ASP CB . 31062 1 161 . 1 . 1 14 14 ASP N N 15 119.933 0.005 . 1 . . . . A 14 ASP N . 31062 1 162 . 1 . 1 15 15 GLU H H 1 8.888 0.000 . 1 . . . . A 15 GLU H . 31062 1 163 . 1 . 1 15 15 GLU HA H 1 4.229 0.000 . 1 . . . . A 15 GLU HA . 31062 1 164 . 1 . 1 15 15 GLU HB2 H 1 2.057 0.000 . 2 . . . . A 15 GLU HB2 . 31062 1 165 . 1 . 1 15 15 GLU HB3 H 1 2.004 0.000 . 2 . . . . A 15 GLU HB3 . 31062 1 166 . 1 . 1 15 15 GLU HG2 H 1 2.287 0.001 . 2 . . . . A 15 GLU HG2 . 31062 1 167 . 1 . 1 15 15 GLU HG3 H 1 2.162 0.000 . 2 . . . . A 15 GLU HG3 . 31062 1 168 . 1 . 1 15 15 GLU C C 13 178.792 0.000 . 1 . . . . A 15 GLU C . 31062 1 169 . 1 . 1 15 15 GLU CA C 13 57.680 0.000 . 1 . . . . A 15 GLU CA . 31062 1 170 . 1 . 1 15 15 GLU CB C 13 32.500 0.000 . 1 . . . . A 15 GLU CB . 31062 1 171 . 1 . 1 15 15 GLU CG C 13 37.360 0.000 . 1 . . . . A 15 GLU CG . 31062 1 172 . 1 . 1 15 15 GLU N N 15 115.561 0.001 . 1 . . . . A 15 GLU N . 31062 1 173 . 1 . 1 16 16 CYS H H 1 8.483 0.000 . 1 . . . . A 16 CYS H . 31062 1 174 . 1 . 1 16 16 CYS HA H 1 4.857 0.000 . 1 . . . . A 16 CYS HA . 31062 1 175 . 1 . 1 16 16 CYS HB2 H 1 2.962 0.001 . 2 . . . . A 16 CYS HB2 . 31062 1 176 . 1 . 1 16 16 CYS HB3 H 1 2.777 0.001 . 2 . . . . A 16 CYS HB3 . 31062 1 177 . 1 . 1 16 16 CYS C C 13 175.353 0.000 . 1 . . . . A 16 CYS C . 31062 1 178 . 1 . 1 16 16 CYS CA C 13 55.212 0.000 . 1 . . . . A 16 CYS CA . 31062 1 179 . 1 . 1 16 16 CYS CB C 13 39.743 0.000 . 1 . . . . A 16 CYS CB . 31062 1 180 . 1 . 1 16 16 CYS N N 15 117.484 0.000 . 1 . . . . A 16 CYS N . 31062 1 181 . 1 . 1 17 17 CYS H H 1 10.319 0.001 . 1 . . . . A 17 CYS H . 31062 1 182 . 1 . 1 17 17 CYS HA H 1 4.537 0.001 . 1 . . . . A 17 CYS HA . 31062 1 183 . 1 . 1 17 17 CYS HB2 H 1 3.460 0.002 . 2 . . . . A 17 CYS HB2 . 31062 1 184 . 1 . 1 17 17 CYS HB3 H 1 2.646 0.002 . 2 . . . . A 17 CYS HB3 . 31062 1 185 . 1 . 1 17 17 CYS C C 13 172.623 0.000 . 1 . . . . A 17 CYS C . 31062 1 186 . 1 . 1 17 17 CYS CA C 13 54.484 0.000 . 1 . . . . A 17 CYS CA . 31062 1 187 . 1 . 1 17 17 CYS CB C 13 40.123 0.009 . 1 . . . . A 17 CYS CB . 31062 1 188 . 1 . 1 17 17 CYS N N 15 122.834 0.005 . 1 . . . . A 17 CYS N . 31062 1 189 . 1 . 1 18 18 LYS H H 1 8.363 0.000 . 1 . . . . A 18 LYS H . 31062 1 190 . 1 . 1 18 18 LYS HA H 1 4.016 0.002 . 1 . . . . A 18 LYS HA . 31062 1 191 . 1 . 1 18 18 LYS HB2 H 1 1.784 0.000 . 2 . . . . A 18 LYS HB2 . 31062 1 192 . 1 . 1 18 18 LYS HB3 H 1 1.659 0.000 . 2 . . . . A 18 LYS HB3 . 31062 1 193 . 1 . 1 18 18 LYS HG2 H 1 1.456 0.000 . 2 . . . . A 18 LYS HG2 . 31062 1 194 . 1 . 1 18 18 LYS HG3 H 1 1.361 0.002 . 2 . . . . A 18 LYS HG3 . 31062 1 195 . 1 . 1 18 18 LYS HD2 H 1 1.659 0.000 . 2 . . . . A 18 LYS HD2 . 31062 1 196 . 1 . 1 18 18 LYS HD3 H 1 1.659 0.000 . 2 . . . . A 18 LYS HD3 . 31062 1 197 . 1 . 1 18 18 LYS HE2 H 1 2.955 0.000 . 2 . . . . A 18 LYS HE2 . 31062 1 198 . 1 . 1 18 18 LYS HE3 H 1 2.955 0.000 . 2 . . . . A 18 LYS HE3 . 31062 1 199 . 1 . 1 18 18 LYS C C 13 176.619 0.000 . 1 . . . . A 18 LYS C . 31062 1 200 . 1 . 1 18 18 LYS CA C 13 58.445 0.000 . 1 . . . . A 18 LYS CA . 31062 1 201 . 1 . 1 18 18 LYS CB C 13 31.989 0.000 . 1 . . . . A 18 LYS CB . 31062 1 202 . 1 . 1 18 18 LYS CG C 13 24.587 0.008 . 1 . . . . A 18 LYS CG . 31062 1 203 . 1 . 1 18 18 LYS CD C 13 29.065 0.000 . 1 . . . . A 18 LYS CD . 31062 1 204 . 1 . 1 18 18 LYS CE C 13 42.080 0.000 . 1 . . . . A 18 LYS CE . 31062 1 205 . 1 . 1 18 18 LYS N N 15 120.511 0.005 . 1 . . . . A 18 LYS N . 31062 1 206 . 1 . 1 19 19 GLY H H 1 8.595 0.000 . 1 . . . . A 19 GLY H . 31062 1 207 . 1 . 1 19 19 GLY HA2 H 1 3.994 0.000 . 2 . . . . A 19 GLY HA2 . 31062 1 208 . 1 . 1 19 19 GLY HA3 H 1 3.412 0.001 . 2 . . . . A 19 GLY HA3 . 31062 1 209 . 1 . 1 19 19 GLY C C 13 173.387 0.000 . 1 . . . . A 19 GLY C . 31062 1 210 . 1 . 1 19 19 GLY CA C 13 44.478 0.000 . 1 . . . . A 19 GLY CA . 31062 1 211 . 1 . 1 19 19 GLY N N 15 113.521 0.001 . 1 . . . . A 19 GLY N . 31062 1 212 . 1 . 1 20 20 TYR H H 1 8.109 0.000 . 1 . . . . A 20 TYR H . 31062 1 213 . 1 . 1 20 20 TYR HA H 1 5.284 0.000 . 1 . . . . A 20 TYR HA . 31062 1 214 . 1 . 1 20 20 TYR HB2 H 1 2.864 0.000 . 2 . . . . A 20 TYR HB2 . 31062 1 215 . 1 . 1 20 20 TYR HB3 H 1 3.005 0.000 . 2 . . . . A 20 TYR HB3 . 31062 1 216 . 1 . 1 20 20 TYR HD1 H 1 6.837 0.000 . 1 . . . . A 20 TYR HD1 . 31062 1 217 . 1 . 1 20 20 TYR HD2 H 1 6.837 0.000 . 1 . . . . A 20 TYR HD2 . 31062 1 218 . 1 . 1 20 20 TYR HE1 H 1 6.635 0.001 . 1 . . . . A 20 TYR HE1 . 31062 1 219 . 1 . 1 20 20 TYR HE2 H 1 6.635 0.001 . 1 . . . . A 20 TYR HE2 . 31062 1 220 . 1 . 1 20 20 TYR C C 13 174.671 0.000 . 1 . . . . A 20 TYR C . 31062 1 221 . 1 . 1 20 20 TYR CA C 13 54.887 0.000 . 1 . . . . A 20 TYR CA . 31062 1 222 . 1 . 1 20 20 TYR CB C 13 39.540 0.004 . 1 . . . . A 20 TYR CB . 31062 1 223 . 1 . 1 20 20 TYR CD1 C 13 132.831 0.000 . 1 . . . . A 20 TYR CD1 . 31062 1 224 . 1 . 1 20 20 TYR CD2 C 13 132.831 0.000 . 1 . . . . A 20 TYR CD2 . 31062 1 225 . 1 . 1 20 20 TYR CE1 C 13 118.007 0.000 . 1 . . . . A 20 TYR CE1 . 31062 1 226 . 1 . 1 20 20 TYR CE2 C 13 118.007 0.000 . 1 . . . . A 20 TYR CE2 . 31062 1 227 . 1 . 1 20 20 TYR N N 15 119.386 0.001 . 1 . . . . A 20 TYR N . 31062 1 228 . 1 . 1 21 21 VAL H H 1 8.724 0.000 . 1 . . . . A 21 VAL H . 31062 1 229 . 1 . 1 21 21 VAL HA H 1 4.596 0.000 . 1 . . . . A 21 VAL HA . 31062 1 230 . 1 . 1 21 21 VAL HB H 1 1.966 0.000 . 1 . . . . A 21 VAL HB . 31062 1 231 . 1 . 1 21 21 VAL HG11 H 1 0.804 0.000 . 2 . . . . A 21 VAL HG11 . 31062 1 232 . 1 . 1 21 21 VAL HG12 H 1 0.804 0.000 . 2 . . . . A 21 VAL HG12 . 31062 1 233 . 1 . 1 21 21 VAL HG13 H 1 0.804 0.000 . 2 . . . . A 21 VAL HG13 . 31062 1 234 . 1 . 1 21 21 VAL HG21 H 1 0.799 0.000 . 2 . . . . A 21 VAL HG21 . 31062 1 235 . 1 . 1 21 21 VAL HG22 H 1 0.799 0.000 . 2 . . . . A 21 VAL HG22 . 31062 1 236 . 1 . 1 21 21 VAL HG23 H 1 0.799 0.000 . 2 . . . . A 21 VAL HG23 . 31062 1 237 . 1 . 1 21 21 VAL C C 13 174.054 0.000 . 1 . . . . A 21 VAL C . 31062 1 238 . 1 . 1 21 21 VAL CA C 13 59.381 0.000 . 1 . . . . A 21 VAL CA . 31062 1 239 . 1 . 1 21 21 VAL CB C 13 35.466 0.000 . 1 . . . . A 21 VAL CB . 31062 1 240 . 1 . 1 21 21 VAL CG1 C 13 21.098 0.000 . 1 . . . . A 21 VAL CG1 . 31062 1 241 . 1 . 1 21 21 VAL CG2 C 13 19.784 0.000 . 1 . . . . A 21 VAL CG2 . 31062 1 242 . 1 . 1 21 21 VAL N N 15 115.264 0.001 . 1 . . . . A 21 VAL N . 31062 1 243 . 1 . 1 22 22 CYS H H 1 8.953 0.000 . 1 . . . . A 22 CYS H . 31062 1 244 . 1 . 1 22 22 CYS HA H 1 4.800 0.000 . 1 . . . . A 22 CYS HA . 31062 1 245 . 1 . 1 22 22 CYS HB2 H 1 3.230 0.000 . 2 . . . . A 22 CYS HB2 . 31062 1 246 . 1 . 1 22 22 CYS HB3 H 1 3.015 0.000 . 2 . . . . A 22 CYS HB3 . 31062 1 247 . 1 . 1 22 22 CYS C C 13 174.603 0.000 . 1 . . . . A 22 CYS C . 31062 1 248 . 1 . 1 22 22 CYS CA C 13 55.231 0.000 . 1 . . . . A 22 CYS CA . 31062 1 249 . 1 . 1 22 22 CYS CB C 13 41.065 0.000 . 1 . . . . A 22 CYS CB . 31062 1 250 . 1 . 1 22 22 CYS N N 15 124.344 0.005 . 1 . . . . A 22 CYS N . 31062 1 251 . 1 . 1 23 23 SER H H 1 8.244 0.000 . 1 . . . . A 23 SER H . 31062 1 252 . 1 . 1 23 23 SER HA H 1 4.497 0.001 . 1 . . . . A 23 SER HA . 31062 1 253 . 1 . 1 23 23 SER HB2 H 1 3.997 0.000 . 2 . . . . A 23 SER HB2 . 31062 1 254 . 1 . 1 23 23 SER HB3 H 1 3.954 0.001 . 2 . . . . A 23 SER HB3 . 31062 1 255 . 1 . 1 23 23 SER C C 13 175.703 0.000 . 1 . . . . A 23 SER C . 31062 1 256 . 1 . 1 23 23 SER CA C 13 56.884 0.007 . 1 . . . . A 23 SER CA . 31062 1 257 . 1 . 1 23 23 SER CB C 13 63.779 0.000 . 1 . . . . A 23 SER CB . 31062 1 258 . 1 . 1 23 23 SER N N 15 123.264 0.000 . 1 . . . . A 23 SER N . 31062 1 259 . 1 . 1 24 24 LYS H H 1 8.776 0.000 . 1 . . . . A 24 LYS H . 31062 1 260 . 1 . 1 24 24 LYS HA H 1 3.515 0.000 . 1 . . . . A 24 LYS HA . 31062 1 261 . 1 . 1 24 24 LYS HB2 H 1 1.386 0.001 . 2 . . . . A 24 LYS HB2 . 31062 1 262 . 1 . 1 24 24 LYS HB3 H 1 1.001 0.001 . 2 . . . . A 24 LYS HB3 . 31062 1 263 . 1 . 1 24 24 LYS HG2 H 1 0.994 0.001 . 2 . . . . A 24 LYS HG2 . 31062 1 264 . 1 . 1 24 24 LYS HG3 H 1 0.679 0.000 . 2 . . . . A 24 LYS HG3 . 31062 1 265 . 1 . 1 24 24 LYS HD2 H 1 1.204 0.001 . 2 . . . . A 24 LYS HD2 . 31062 1 266 . 1 . 1 24 24 LYS HD3 H 1 1.204 0.001 . 2 . . . . A 24 LYS HD3 . 31062 1 267 . 1 . 1 24 24 LYS HE2 H 1 2.686 0.000 . 2 . . . . A 24 LYS HE2 . 31062 1 268 . 1 . 1 24 24 LYS HE3 H 1 2.686 0.000 . 2 . . . . A 24 LYS HE3 . 31062 1 269 . 1 . 1 24 24 LYS C C 13 177.782 0.000 . 1 . . . . A 24 LYS C . 31062 1 270 . 1 . 1 24 24 LYS CA C 13 59.328 0.007 . 1 . . . . A 24 LYS CA . 31062 1 271 . 1 . 1 24 24 LYS CB C 13 32.386 0.000 . 1 . . . . A 24 LYS CB . 31062 1 272 . 1 . 1 24 24 LYS CG C 13 24.680 0.003 . 1 . . . . A 24 LYS CG . 31062 1 273 . 1 . 1 24 24 LYS CD C 13 28.985 0.000 . 1 . . . . A 24 LYS CD . 31062 1 274 . 1 . 1 24 24 LYS CE C 13 41.980 0.000 . 1 . . . . A 24 LYS CE . 31062 1 275 . 1 . 1 24 24 LYS N N 15 132.723 0.004 . 1 . . . . A 24 LYS N . 31062 1 276 . 1 . 1 25 25 ARG H H 1 8.043 0.001 . 1 . . . . A 25 ARG H . 31062 1 277 . 1 . 1 25 25 ARG HA H 1 3.871 0.000 . 1 . . . . A 25 ARG HA . 31062 1 278 . 1 . 1 25 25 ARG HB2 H 1 1.438 0.000 . 2 . . . . A 25 ARG HB2 . 31062 1 279 . 1 . 1 25 25 ARG HB3 H 1 1.661 0.001 . 2 . . . . A 25 ARG HB3 . 31062 1 280 . 1 . 1 25 25 ARG HG2 H 1 1.506 0.000 . 2 . . . . A 25 ARG HG2 . 31062 1 281 . 1 . 1 25 25 ARG HG3 H 1 1.383 0.000 . 2 . . . . A 25 ARG HG3 . 31062 1 282 . 1 . 1 25 25 ARG HD2 H 1 3.110 0.000 . 2 . . . . A 25 ARG HD2 . 31062 1 283 . 1 . 1 25 25 ARG HD3 H 1 3.054 0.000 . 2 . . . . A 25 ARG HD3 . 31062 1 284 . 1 . 1 25 25 ARG C C 13 177.260 0.000 . 1 . . . . A 25 ARG C . 31062 1 285 . 1 . 1 25 25 ARG CA C 13 58.293 0.000 . 1 . . . . A 25 ARG CA . 31062 1 286 . 1 . 1 25 25 ARG CB C 13 30.643 0.000 . 1 . . . . A 25 ARG CB . 31062 1 287 . 1 . 1 25 25 ARG CG C 13 26.899 0.000 . 1 . . . . A 25 ARG CG . 31062 1 288 . 1 . 1 25 25 ARG CD C 13 43.122 0.000 . 1 . . . . A 25 ARG CD . 31062 1 289 . 1 . 1 25 25 ARG N N 15 116.349 0.001 . 1 . . . . A 25 ARG N . 31062 1 290 . 1 . 1 26 26 ASP H H 1 7.324 0.001 . 1 . . . . A 26 ASP H . 31062 1 291 . 1 . 1 26 26 ASP HA H 1 4.160 0.000 . 1 . . . . A 26 ASP HA . 31062 1 292 . 1 . 1 26 26 ASP HB2 H 1 1.257 0.000 . 2 . . . . A 26 ASP HB2 . 31062 1 293 . 1 . 1 26 26 ASP HB3 H 1 0.818 0.000 . 2 . . . . A 26 ASP HB3 . 31062 1 294 . 1 . 1 26 26 ASP C C 13 175.954 0.000 . 1 . . . . A 26 ASP C . 31062 1 295 . 1 . 1 26 26 ASP CA C 13 54.725 0.000 . 1 . . . . A 26 ASP CA . 31062 1 296 . 1 . 1 26 26 ASP CB C 13 41.341 0.000 . 1 . . . . A 26 ASP CB . 31062 1 297 . 1 . 1 26 26 ASP N N 15 113.295 0.001 . 1 . . . . A 26 ASP N . 31062 1 298 . 1 . 1 27 27 GLY H H 1 7.908 0.000 . 1 . . . . A 27 GLY H . 31062 1 299 . 1 . 1 27 27 GLY HA2 H 1 3.946 0.000 . 2 . . . . A 27 GLY HA2 . 31062 1 300 . 1 . 1 27 27 GLY HA3 H 1 3.946 0.000 . 2 . . . . A 27 GLY HA3 . 31062 1 301 . 1 . 1 27 27 GLY C C 13 173.575 0.000 . 1 . . . . A 27 GLY C . 31062 1 302 . 1 . 1 27 27 GLY CA C 13 46.207 0.000 . 1 . . . . A 27 GLY CA . 31062 1 303 . 1 . 1 27 27 GLY N N 15 105.421 0.005 . 1 . . . . A 27 GLY N . 31062 1 304 . 1 . 1 28 28 TRP H H 1 6.705 0.000 . 1 . . . . A 28 TRP H . 31062 1 305 . 1 . 1 28 28 TRP HA H 1 5.608 0.001 . 1 . . . . A 28 TRP HA . 31062 1 306 . 1 . 1 28 28 TRP HB2 H 1 3.131 0.002 . 2 . . . . A 28 TRP HB2 . 31062 1 307 . 1 . 1 28 28 TRP HB3 H 1 2.829 0.001 . 2 . . . . A 28 TRP HB3 . 31062 1 308 . 1 . 1 28 28 TRP HD1 H 1 7.133 0.001 . 1 . . . . A 28 TRP HD1 . 31062 1 309 . 1 . 1 28 28 TRP HE1 H 1 10.326 0.001 . 1 . . . . A 28 TRP HE1 . 31062 1 310 . 1 . 1 28 28 TRP HE3 H 1 7.255 0.000 . 1 . . . . A 28 TRP HE3 . 31062 1 311 . 1 . 1 28 28 TRP HZ2 H 1 7.307 0.001 . 1 . . . . A 28 TRP HZ2 . 31062 1 312 . 1 . 1 28 28 TRP HZ3 H 1 7.108 0.000 . 1 . . . . A 28 TRP HZ3 . 31062 1 313 . 1 . 1 28 28 TRP HH2 H 1 7.101 0.001 . 1 . . . . A 28 TRP HH2 . 31062 1 314 . 1 . 1 28 28 TRP C C 13 177.099 0.000 . 1 . . . . A 28 TRP C . 31062 1 315 . 1 . 1 28 28 TRP CA C 13 53.940 0.000 . 1 . . . . A 28 TRP CA . 31062 1 316 . 1 . 1 28 28 TRP CB C 13 31.812 0.003 . 1 . . . . A 28 TRP CB . 31062 1 317 . 1 . 1 28 28 TRP CD1 C 13 125.846 0.035 . 1 . . . . A 28 TRP CD1 . 31062 1 318 . 1 . 1 28 28 TRP CE3 C 13 120.008 0.000 . 1 . . . . A 28 TRP CE3 . 31062 1 319 . 1 . 1 28 28 TRP CZ2 C 13 113.974 0.006 . 1 . . . . A 28 TRP CZ2 . 31062 1 320 . 1 . 1 28 28 TRP CZ3 C 13 120.103 0.000 . 1 . . . . A 28 TRP CZ3 . 31062 1 321 . 1 . 1 28 28 TRP CH2 C 13 124.513 0.000 . 1 . . . . A 28 TRP CH2 . 31062 1 322 . 1 . 1 28 28 TRP N N 15 112.468 0.000 . 1 . . . . A 28 TRP N . 31062 1 323 . 1 . 1 28 28 TRP NE1 N 15 128.911 0.005 . 1 . . . . A 28 TRP NE1 . 31062 1 324 . 1 . 1 29 29 CYS H H 1 8.622 0.000 . 1 . . . . A 29 CYS H . 31062 1 325 . 1 . 1 29 29 CYS HA H 1 5.127 0.000 . 1 . . . . A 29 CYS HA . 31062 1 326 . 1 . 1 29 29 CYS HB2 H 1 2.241 0.000 . 2 . . . . A 29 CYS HB2 . 31062 1 327 . 1 . 1 29 29 CYS HB3 H 1 2.104 0.000 . 2 . . . . A 29 CYS HB3 . 31062 1 328 . 1 . 1 29 29 CYS C C 13 173.496 0.000 . 1 . . . . A 29 CYS C . 31062 1 329 . 1 . 1 29 29 CYS CA C 13 55.007 0.000 . 1 . . . . A 29 CYS CA . 31062 1 330 . 1 . 1 29 29 CYS CB C 13 39.932 0.000 . 1 . . . . A 29 CYS CB . 31062 1 331 . 1 . 1 29 29 CYS N N 15 119.887 0.002 . 1 . . . . A 29 CYS N . 31062 1 332 . 1 . 1 30 30 LYS H H 1 9.410 0.000 . 1 . . . . A 30 LYS H . 31062 1 333 . 1 . 1 30 30 LYS HA H 1 4.616 0.000 . 1 . . . . A 30 LYS HA . 31062 1 334 . 1 . 1 30 30 LYS HB2 H 1 2.243 0.000 . 2 . . . . A 30 LYS HB2 . 31062 1 335 . 1 . 1 30 30 LYS HB3 H 1 2.103 0.001 . 2 . . . . A 30 LYS HB3 . 31062 1 336 . 1 . 1 30 30 LYS HG2 H 1 1.796 0.001 . 2 . . . . A 30 LYS HG2 . 31062 1 337 . 1 . 1 30 30 LYS HG3 H 1 1.739 0.003 . 2 . . . . A 30 LYS HG3 . 31062 1 338 . 1 . 1 30 30 LYS HD2 H 1 1.957 0.000 . 2 . . . . A 30 LYS HD2 . 31062 1 339 . 1 . 1 30 30 LYS HD3 H 1 1.957 0.000 . 2 . . . . A 30 LYS HD3 . 31062 1 340 . 1 . 1 30 30 LYS HE2 H 1 3.239 0.001 . 2 . . . . A 30 LYS HE2 . 31062 1 341 . 1 . 1 30 30 LYS HE3 H 1 3.146 0.000 . 2 . . . . A 30 LYS HE3 . 31062 1 342 . 1 . 1 30 30 LYS C C 13 175.737 0.000 . 1 . . . . A 30 LYS C . 31062 1 343 . 1 . 1 30 30 LYS CA C 13 59.889 0.000 . 1 . . . . A 30 LYS CA . 31062 1 344 . 1 . 1 30 30 LYS CB C 13 36.614 0.003 . 1 . . . . A 30 LYS CB . 31062 1 345 . 1 . 1 30 30 LYS CG C 13 24.847 0.000 . 1 . . . . A 30 LYS CG . 31062 1 346 . 1 . 1 30 30 LYS CD C 13 30.120 0.000 . 1 . . . . A 30 LYS CD . 31062 1 347 . 1 . 1 30 30 LYS CE C 13 42.154 0.005 . 1 . . . . A 30 LYS CE . 31062 1 348 . 1 . 1 30 30 LYS N N 15 117.823 0.002 . 1 . . . . A 30 LYS N . 31062 1 349 . 1 . 1 31 31 TYR H H 1 8.226 0.001 . 1 . . . . A 31 TYR H . 31062 1 350 . 1 . 1 31 31 TYR HA H 1 4.620 0.000 . 1 . . . . A 31 TYR HA . 31062 1 351 . 1 . 1 31 31 TYR HB2 H 1 3.129 0.001 . 2 . . . . A 31 TYR HB2 . 31062 1 352 . 1 . 1 31 31 TYR HB3 H 1 2.974 0.001 . 2 . . . . A 31 TYR HB3 . 31062 1 353 . 1 . 1 31 31 TYR HD1 H 1 7.309 0.001 . 1 . . . . A 31 TYR HD1 . 31062 1 354 . 1 . 1 31 31 TYR HD2 H 1 7.309 0.001 . 1 . . . . A 31 TYR HD2 . 31062 1 355 . 1 . 1 31 31 TYR HE1 H 1 6.798 0.002 . 1 . . . . A 31 TYR HE1 . 31062 1 356 . 1 . 1 31 31 TYR HE2 H 1 6.798 0.002 . 1 . . . . A 31 TYR HE2 . 31062 1 357 . 1 . 1 31 31 TYR C C 13 176.201 0.000 . 1 . . . . A 31 TYR C . 31062 1 358 . 1 . 1 31 31 TYR CA C 13 59.968 0.000 . 1 . . . . A 31 TYR CA . 31062 1 359 . 1 . 1 31 31 TYR CB C 13 38.737 0.000 . 1 . . . . A 31 TYR CB . 31062 1 360 . 1 . 1 31 31 TYR CD1 C 13 133.228 0.000 . 1 . . . . A 31 TYR CD1 . 31062 1 361 . 1 . 1 31 31 TYR CD2 C 13 133.228 0.000 . 1 . . . . A 31 TYR CD2 . 31062 1 362 . 1 . 1 31 31 TYR CE1 C 13 118.518 0.000 . 1 . . . . A 31 TYR CE1 . 31062 1 363 . 1 . 1 31 31 TYR CE2 C 13 118.518 0.000 . 1 . . . . A 31 TYR CE2 . 31062 1 364 . 1 . 1 31 31 TYR N N 15 118.848 0.000 . 1 . . . . A 31 TYR N . 31062 1 365 . 1 . 1 32 32 HIS H H 1 8.576 0.000 . 1 . . . . A 32 HIS H . 31062 1 366 . 1 . 1 32 32 HIS HA H 1 4.685 0.000 . 1 . . . . A 32 HIS HA . 31062 1 367 . 1 . 1 32 32 HIS HB2 H 1 3.235 0.000 . 2 . . . . A 32 HIS HB2 . 31062 1 368 . 1 . 1 32 32 HIS HB3 H 1 3.110 0.000 . 2 . . . . A 32 HIS HB3 . 31062 1 369 . 1 . 1 32 32 HIS HD2 H 1 7.525 0.000 . 1 . . . . A 32 HIS HD2 . 31062 1 370 . 1 . 1 32 32 HIS HE1 H 1 8.570 0.000 . 1 . . . . A 32 HIS HE1 . 31062 1 371 . 1 . 1 32 32 HIS CA C 13 55.480 0.000 . 1 . . . . A 32 HIS CA . 31062 1 372 . 1 . 1 32 32 HIS CB C 13 29.804 0.000 . 1 . . . . A 32 HIS CB . 31062 1 373 . 1 . 1 32 32 HIS CD2 C 13 121.496 0.000 . 1 . . . . A 32 HIS CD2 . 31062 1 374 . 1 . 1 32 32 HIS CE1 C 13 136.605 0.006 . 1 . . . . A 32 HIS CE1 . 31062 1 375 . 1 . 1 32 32 HIS N N 15 119.209 0.001 . 1 . . . . A 32 HIS N . 31062 1 376 . 1 . 1 33 33 ILE H H 1 8.163 0.000 . 1 . . . . A 33 ILE H . 31062 1 377 . 1 . 1 33 33 ILE HA H 1 4.149 0.000 . 1 . . . . A 33 ILE HA . 31062 1 378 . 1 . 1 33 33 ILE HB H 1 1.835 0.000 . 1 . . . . A 33 ILE HB . 31062 1 379 . 1 . 1 33 33 ILE HG12 H 1 1.448 0.000 . 2 . . . . A 33 ILE HG12 . 31062 1 380 . 1 . 1 33 33 ILE HG13 H 1 1.161 0.000 . 2 . . . . A 33 ILE HG13 . 31062 1 381 . 1 . 1 33 33 ILE HG21 H 1 0.921 0.000 . 1 . . . . A 33 ILE HG21 . 31062 1 382 . 1 . 1 33 33 ILE HG22 H 1 0.921 0.000 . 1 . . . . A 33 ILE HG22 . 31062 1 383 . 1 . 1 33 33 ILE HG23 H 1 0.921 0.000 . 1 . . . . A 33 ILE HG23 . 31062 1 384 . 1 . 1 33 33 ILE HD11 H 1 0.879 0.000 . 1 . . . . A 33 ILE HD11 . 31062 1 385 . 1 . 1 33 33 ILE HD12 H 1 0.879 0.000 . 1 . . . . A 33 ILE HD12 . 31062 1 386 . 1 . 1 33 33 ILE HD13 H 1 0.879 0.000 . 1 . . . . A 33 ILE HD13 . 31062 1 387 . 1 . 1 33 33 ILE C C 13 174.879 0.000 . 1 . . . . A 33 ILE C . 31062 1 388 . 1 . 1 33 33 ILE CA C 13 61.335 0.000 . 1 . . . . A 33 ILE CA . 31062 1 389 . 1 . 1 33 33 ILE CB C 13 39.202 0.000 . 1 . . . . A 33 ILE CB . 31062 1 390 . 1 . 1 33 33 ILE CG1 C 13 27.188 0.005 . 1 . . . . A 33 ILE CG1 . 31062 1 391 . 1 . 1 33 33 ILE CG2 C 13 17.472 0.000 . 1 . . . . A 33 ILE CG2 . 31062 1 392 . 1 . 1 33 33 ILE CD1 C 13 13.117 0.000 . 1 . . . . A 33 ILE CD1 . 31062 1 393 . 1 . 1 33 33 ILE N N 15 122.737 0.001 . 1 . . . . A 33 ILE N . 31062 1 394 . 1 . 1 34 34 ASN H H 1 8.099 0.000 . 1 . . . . A 34 ASN H . 31062 1 395 . 1 . 1 34 34 ASN HA H 1 4.405 0.002 . 1 . . . . A 34 ASN HA . 31062 1 396 . 1 . 1 34 34 ASN HB2 H 1 2.782 0.000 . 2 . . . . A 34 ASN HB2 . 31062 1 397 . 1 . 1 34 34 ASN HB3 H 1 2.680 0.000 . 2 . . . . A 34 ASN HB3 . 31062 1 398 . 1 . 1 34 34 ASN HD21 H 1 7.545 0.001 . 2 . . . . A 34 ASN HD21 . 31062 1 399 . 1 . 1 34 34 ASN HD22 H 1 6.843 0.000 . 2 . . . . A 34 ASN HD22 . 31062 1 400 . 1 . 1 34 34 ASN CA C 13 54.981 0.000 . 1 . . . . A 34 ASN CA . 31062 1 401 . 1 . 1 34 34 ASN CB C 13 40.035 0.000 . 1 . . . . A 34 ASN CB . 31062 1 402 . 1 . 1 34 34 ASN N N 15 126.953 0.001 . 1 . . . . A 34 ASN N . 31062 1 403 . 1 . 1 34 34 ASN ND2 N 15 112.869 0.001 . 1 . . . . A 34 ASN ND2 . 31062 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 31062 _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 3.459 40.119 2.638 3 U 1.705000E+08 0.000000E+00 a 0 258 257 259 #QU 0.956 #SUP 0.96 2 3.459 40.130 4.540 3 U 2.608000E+07 0.000000E+00 a 0 258 257 256 #QU 0.997 #SUP 1.00 3 2.647 40.119 3.462 3 U 1.607000E+08 0.000000E+00 a 0 259 257 258 #QU 0.999 #SUP 1.00 4 2.647 40.119 4.546 3 U 1.373000E+07 0.000000E+00 a 0 259 257 256 #QU 0.939 #SUP 0.94 6 4.536 54.484 2.640 3 U 1.291000E+07 0.000000E+00 a 0 256 255 259 #QU 0.980 #SUP 0.98 7 4.536 54.484 3.152 4 U 5.026000E+07 0.000000E+00 a 0 0 0 0 8 4.536 54.484 3.450 3 U 3.440000E+07 0.000000E+00 a 0 256 255 258 #QU 0.918 #SUP 0.92 9 4.536 54.484 4.022 3 U 1.457000E+07 0.000000E+00 a 0 256 255 267 #QU 0.974 #SUP 0.97 11 3.459 40.119 6.867 4 U 1.294000E+07 0.000000E+00 a 0 0 0 0 12 3.459 40.119 6.660 4 U 9.770000E+06 0.000000E+00 a 0 0 0 0 13 2.647 40.119 6.854 3 U 2.469000E+07 0.000000E+00 a 0 259 257 305 #QU 0.671 #SUP 0.67 14 2.647 40.119 6.664 4 U 1.492000E+07 0.000000E+00 a 0 0 0 0 15 3.459 40.119 8.365 3 U 2.383000E+07 0.000000E+00 a 0 258 257 265 #QU 0.999 #SUP 1.00 17 4.539 54.484 8.379 3 U 5.404000E+07 0.000000E+00 a 0 256 255 265 #QU 0.704 #SUP 0.70 19 2.647 40.119 10.348 4 U 1.207000E+07 0.000000E+00 a 0 0 0 0 21 2.647 40.119 0.789 4 U 9.548000E+06 0.000000E+00 a 0 0 0 0 22 2.964 39.743 4.843 3 U 1.734000E+07 0.000000E+00 a 0 247 246 245 #QU 0.804 #SUP 0.80 23 2.777 39.743 4.856 3 U 9.806000E+06 0.000000E+00 a 0 248 246 245 #QU 1.000 #SUP 1.00 24 2.777 39.743 8.487 3 U 1.129000E+07 0.000000E+00 a 0 248 246 243 #QU 0.994 #SUP 0.99 25 0.777 21.946 1.778 3 U 6.093000E+07 0.000000E+00 a 0 54 56 53 #QU 0.999 #SUP 1.00 26 0.562 17.101 1.781 3 U 4.432000E+07 0.000000E+00 a 0 55 60 53 #QU 1.000 #SUP 1.00 27 4.263 57.353 0.781 3 U 8.019000E+07 0.000000E+00 a 0 51 50 54 #QU 0.986 #SUP 0.99 28 4.263 57.353 0.567 3 U 2.090000E+07 0.000000E+00 a 0 51 50 55 #QU 0.989 #SUP 0.99 31 1.784 31.989 4.006 3 U 1.575000E+07 0.000000E+00 a 0 269 268 267 #QU 0.919 #SUP 0.92 33 0.777 21.946 4.261 3 U 3.551000E+07 0.000000E+00 a 0 54 56 51 #QU 0.999 #SUP 1.00 34 0.777 21.946 7.851 4 U 1.580000E+07 0.000000E+00 a 0 0 0 0 35 0.777 21.946 6.640 4 U 2.760000E+07 0.000000E+00 a 0 0 0 0 37 0.562 17.101 7.843 3 U 3.654000E+07 0.000000E+00 a 0 55 60 49 #QU 0.819 #SUP 0.82 38 4.263 57.353 7.822 3 U 2.444000E+07 0.000000E+00 a 0 51 50 49 #QU 0.956 #SUP 0.96 39 4.263 57.353 6.838 4 U 1.809000E+07 0.000000E+00 a 0 0 0 0 40 1.784 31.989 8.369 3 U 2.134000E+07 0.000000E+00 a 0 269 268 265 #QU 0.980 #SUP 0.98 41 4.263 57.353 1.500 3 U 1.162000E+08 0.000000E+00 a 0 51 50 79 #QU 0.806 #SUP 0.81 42 4.263 57.353 2.342 4 U 3.842000E+07 0.000000E+00 a 0 0 0 0 43 1.780 31.317 0.564 3 U 8.423000E+07 0.000000E+00 a 0 53 52 55 #QU 0.999 #SUP 1.00 44 1.780 31.317 2.340 4 U 7.029000E+07 0.000000E+00 a 0 0 0 0 45 1.780 31.317 1.504 3 U 3.210000E+07 0.000000E+00 a 0 53 52 79 #QU 0.610 #SUP 0.61 46 1.780 31.317 4.259 3 U 5.311000E+07 0.000000E+00 a 0 53 52 51 #QU 0.994 #SUP 0.99 47 1.780 31.317 0.775 3 U 8.834000E+07 0.000000E+00 a 0 53 52 54 #QU 0.999 #SUP 1.00 48 4.955 54.778 3.140 3 U 4.696000E+07 0.000000E+00 a 0 14 13 17 #QU 0.839 #SUP 0.84 49 4.955 54.778 3.232 3 U 3.833000E+07 0.000000E+00 a 0 14 13 16 #QU 0.695 #SUP 0.70 50 3.215 42.163 4.939 3 U 4.611000E+07 0.000000E+00 a 0 16 15 14 #QU 0.734 #SUP 0.73 51 3.215 42.163 4.532 3 U 2.635000E+07 0.000000E+00 a 0 16 15 256 #QU 0.762 #SUP 0.76 52 3.127 42.163 4.524 3 U 2.225000E+07 0.000000E+00 a 0 17 15 256 #QU 0.733 #SUP 0.73 53 3.127 42.163 4.934 4 U 4.121000E+07 0.000000E+00 a 0 0 0 0 59 3.215 42.163 8.733 3 U 2.029000E+07 0.000000E+00 a 0 16 15 23 #QU 0.898 #SUP 0.90 60 3.127 42.163 8.744 3 U 1.512000E+07 0.000000E+00 a 0 17 15 23 #QU 0.999 #SUP 1.00 61 1.556 36.639 8.743 3 U 1.215000E+07 0.000000E+00 a 0 28 26 23 #QU 1.000 #SUP 1.00 62 1.892 36.639 8.743 3 U 5.548000E+06 0.000000E+00 a 0 27 26 23 #QU 1.000 #SUP 1.00 63 1.472 25.945 8.743 3 U 5.826000E+06 0.000000E+00 a 0 31 30 23 #QU 1.000 #SUP 1.00 64 1.892 36.639 2.683 3 U 3.522000E+07 0.000000E+00 a 0 27 26 111 #QU 0.983 #SUP 0.98 65 1.472 25.945 2.965 3 U 1.355000E+07 0.000000E+00 a 0 31 30 41 #QU 1.000 #SUP 1.00 66 1.377 25.945 2.971 3 U 1.181000E+07 0.000000E+00 a 0 32 30 41 #QU 0.970 #SUP 0.97 67 1.472 25.945 1.895 3 U 1.400000E+07 0.000000E+00 a 0 31 30 27 #QU 0.997 #SUP 1.00 68 1.377 25.945 1.888 3 U 1.492000E+07 0.000000E+00 a 0 32 30 27 #QU 0.994 #SUP 0.99 69 1.892 36.639 1.472 3 U 6.585000E+07 0.000000E+00 a 0 27 26 31 #QU 1.000 #SUP 1.00 70 1.892 36.639 1.376 3 U 3.786000E+07 0.000000E+00 a 0 27 26 32 #QU 1.000 #SUP 1.00 71 1.892 36.639 1.555 3 U 1.206000E+08 0.000000E+00 a 0 27 26 28 #QU 1.000 #SUP 1.00 72 1.556 36.618 1.889 3 U 7.592000E+07 0.000000E+00 a 0 28 26 27 #QU 0.997 #SUP 1.00 73 4.533 56.478 1.376 3 U 2.071000E+07 0.000000E+00 a 0 25 24 32 #QU 1.000 #SUP 1.00 74 4.533 56.478 1.472 3 U 2.470000E+07 0.000000E+00 a 0 25 24 31 #QU 1.000 #SUP 1.00 75 4.533 56.478 1.555 3 U 1.586000E+07 0.000000E+00 a 0 25 24 28 #QU 1.000 #SUP 1.00 76 1.892 36.639 4.535 3 U 2.216000E+07 0.000000E+00 a 0 27 26 25 #QU 0.997 #SUP 1.00 78 1.556 36.639 4.866 4 U 1.145000E+07 0.000000E+00 a 0 0 0 0 79 1.556 36.639 4.535 3 U 5.834000E+06 0.000000E+00 a 0 28 26 25 #QU 0.997 #SUP 1.00 82 1.892 36.639 7.830 3 U 1.402000E+07 0.000000E+00 a 0 27 26 49 #QU 1.000 #SUP 1.00 83 4.533 56.478 7.830 3 U 3.990000E+07 0.000000E+00 a 0 25 24 49 #QU 0.993 #SUP 0.99 84 1.770 29.684 2.965 3 U 1.740000E+07 0.000000E+00 a 0 35 34 41 #QU 1.000 #SUP 1.00 85 1.770 29.684 2.682 3 U 1.355000E+07 0.000000E+00 a 0 35 34 111 #QU 0.997 #SUP 1.00 86 2.364 49.659 0.222 3 U 6.763000E+06 0.000000E+00 a 0 78 67 76 #QU 0.999 #SUP 1.00 88 2.364 49.659 0.406 3 U 2.131000E+07 0.000000E+00 a 0 78 67 72 #QU 1.000 #SUP 1.00 90 2.364 49.659 1.485 3 U 9.458000E+07 0.000000E+00 a 0 78 67 79 #QU 1.000 #SUP 1.00 91 2.364 49.652 1.769 3 U 4.050000E+07 0.000000E+00 a 0 78 67 53 #QU 0.773 #SUP 0.77 92 0.376 28.925 1.485 3 U 7.256000E+06 0.000000E+00 a 0 75 74 79 #QU 1.000 #SUP 1.00 93 0.376 28.925 2.366 3 U 8.767000E+06 0.000000E+00 a 0 75 74 78 #QU 0.999 #SUP 1.00 94 0.224 28.925 1.485 3 U 9.811000E+06 0.000000E+00 a 0 76 74 79 #QU 1.000 #SUP 1.00 95 0.224 28.925 2.362 3 U 5.756000E+06 0.000000E+00 a 0 76 74 78 #QU 0.999 #SUP 1.00 96 1.487 49.638 1.769 3 U 1.742000E+07 0.000000E+00 a 0 79 67 53 #QU 0.882 #SUP 0.88 97 1.486 49.659 2.362 3 U 7.971000E+07 0.000000E+00 a 0 79 67 78 #QU 0.999 #SUP 1.00 98 4.087 58.584 2.065 4 U 2.028000E+07 0.000000E+00 a 0 0 0 0 100 0.376 28.925 0.221 3 U 6.363000E+07 0.000000E+00 a 0 75 74 76 #QU 0.997 #SUP 1.00 101 1.486 49.659 0.223 3 U 1.464000E+07 0.000000E+00 a 0 79 67 76 #QU 1.000 #SUP 1.00 102 4.087 58.584 0.223 3 U 1.152000E+07 0.000000E+00 a 0 69 68 76 #QU 1.000 #SUP 1.00 103 4.087 58.584 0.376 3 U 2.924000E+07 0.000000E+00 a 0 69 68 75 #QU 1.000 #SUP 1.00 104 4.087 58.584 0.406 3 U 3.857000E+07 0.000000E+00 a 0 69 68 72 #QU 1.000 #SUP 1.00 105 4.087 58.584 0.519 3 U 4.390000E+07 0.000000E+00 a 0 69 68 71 #QU 1.000 #SUP 1.00 108 1.486 49.659 0.406 3 U 1.270000E+07 0.000000E+00 a 0 79 67 72 #QU 1.000 #SUP 1.00 112 2.364 49.659 4.265 3 U 1.460000E+07 0.000000E+00 a 0 78 67 51 #QU 0.999 #SUP 1.00 114 0.406 30.937 4.632 4 U 8.268000E+06 0.000000E+00 a 0 0 0 0 #QU 0.031 115 0.224 28.925 4.635 3 U 8.182000E+06 0.000000E+00 a 0 76 74 85 #QU 0.778 #SUP 0.78 116 1.486 49.659 4.261 3 U 3.864000E+07 0.000000E+00 a 0 79 67 51 #QU 0.999 #SUP 1.00 117 4.087 58.584 4.638 4 U 1.350000E+08 0.000000E+00 a 0 0 0 0 118 0.376 28.925 4.650 4 U 6.925000E+06 0.000000E+00 a 0 0 0 0 119 0.519 30.937 6.782 3 U 5.957000E+06 0.000000E+00 a 0 71 70 90 #QU 0.897 #SUP 0.90 122 4.087 58.584 8.931 3 U 2.181000E+07 0.000000E+00 a 0 69 68 106 #QU 0.920 #SUP 0.92 124 2.202 37.632 4.642 3 U 9.317000E+06 0.000000E+00 a 0 88 86 85 #QU 0.804 #SUP 0.80 125 2.280 37.632 4.634 3 U 1.035000E+07 0.000000E+00 a 0 87 86 85 #QU 0.980 #SUP 0.98 126 4.627 60.266 4.122 4 U 1.476000E+07 0.000000E+00 a 0 0 0 0 127 2.280 37.632 6.808 3 U 1.301000E+07 0.000000E+00 a 0 87 86 90 #QU 0.733 #SUP 0.73 128 2.280 37.632 7.904 3 U 7.098000E+06 0.000000E+00 a 0 87 86 83 #QU 0.771 #SUP 0.77 130 2.202 37.632 6.806 3 U 1.414000E+07 0.000000E+00 a 0 88 86 90 #QU 0.804 #SUP 0.80 131 2.202 37.632 7.918 3 U 8.301000E+06 0.000000E+00 a 0 88 86 83 #QU 1.000 #SUP 1.00 132 2.629 35.269 2.126 3 U 3.537000E+07 0.000000E+00 a 0 129 128 127 #QU 0.997 #SUP 1.00 133 2.533 35.269 2.126 3 U 3.362000E+07 0.000000E+00 a 0 130 128 127 #QU 0.997 #SUP 1.00 134 2.130 29.542 4.772 3 U 3.326000E+07 0.000000E+00 a 0 127 124 123 #QU 0.994 #SUP 0.99 135 2.531 35.269 4.772 3 U 6.997000E+06 0.000000E+00 a 0 130 128 123 #QU 0.994 #SUP 0.99 136 2.130 29.542 2.532 3 U 3.769000E+07 0.000000E+00 a 0 127 124 130 #QU 1.000 #SUP 1.00 137 2.128 29.542 2.625 3 U 3.400000E+07 0.000000E+00 a 0 127 124 129 #QU 0.994 #SUP 0.99 138 2.130 29.542 8.665 3 U 4.696000E+07 0.000000E+00 a 0 127 124 121 #QU 1.000 #SUP 1.00 139 2.533 35.269 8.665 3 U 9.514000E+06 0.000000E+00 a 0 130 128 121 #QU 1.000 #SUP 1.00 140 2.629 35.269 8.665 3 U 9.661000E+06 0.000000E+00 a 0 129 128 121 #QU 1.000 #SUP 1.00 141 3.199 47.912 4.936 3 U 3.922000E+07 0.000000E+00 a 0 141 140 139 #QU 1.000 #SUP 1.00 142 3.121 47.912 4.936 3 U 3.264000E+07 0.000000E+00 a 0 142 140 139 #QU 1.000 #SUP 1.00 143 3.199 47.912 8.655 3 U 1.852000E+07 0.000000E+00 a 0 141 140 148 #QU 0.968 #SUP 0.97 144 3.199 47.912 8.568 3 U 1.332000E+07 0.000000E+00 a 0 141 140 137 #QU 1.000 #SUP 1.00 145 3.121 47.912 8.655 3 U 1.666000E+07 0.000000E+00 a 0 142 140 148 #QU 0.953 #SUP 0.95 146 3.121 47.912 8.568 3 U 9.723000E+06 0.000000E+00 a 0 142 140 137 #QU 1.000 #SUP 1.00 147 3.119 47.912 2.128 3 U 1.065000E+07 0.000000E+00 a 0 142 140 127 #QU 0.949 #SUP 0.95 148 3.199 47.912 2.123 3 U 1.471000E+07 0.000000E+00 a 0 141 140 127 #QU 0.904 #SUP 0.90 149 4.936 53.190 3.117 3 U 2.573000E+07 0.000000E+00 a 0 139 138 142 #QU 0.997 #SUP 1.00 150 4.936 53.190 3.196 3 U 2.992000E+07 0.000000E+00 a 0 139 138 141 #QU 0.997 #SUP 1.00 151 1.639 32.662 4.366 3 U 2.344000E+07 0.000000E+00 a 0 152 151 150 #VC 0.59048 #QU 0.994 #SUP 1.00 153 151 150 #VC 0.40952 #QU 0.689 #SUP 1.00 152 1.614 32.662 4.366 3 U 2.369000E+07 0.000000E+00 a 0 152 151 150 #VC 0.40952 #QU 0.689 #SUP 1.00 153 151 150 #VC 0.59048 #QU 0.994 #SUP 1.00 153 1.639 32.662 8.648 3 U 1.866000E+07 0.000000E+00 a 0 152 151 148 #VC 0.58543 #QU 1.000 #SUP 1.00 153 151 148 #VC 0.41457 #QU 0.707 #SUP 1.00 154 1.614 32.662 8.648 3 U 1.837000E+07 0.000000E+00 a 0 152 151 148 #VC 0.41457 #QU 0.707 #SUP 1.00 153 151 148 #VC 0.58543 #QU 1.000 #SUP 1.00 157 4.370 54.470 1.374 3 U 3.192000E+07 0.000000E+00 a 0 150 149 156 #QU 0.980 #SUP 0.98 159 4.370 54.470 1.612 3 U 1.042000E+08 0.000000E+00 a 0 150 149 153 #VC 0.74074 #QU 0.999 #SUP 1.00 150 149 162 #VC 0.25926 #QU 0.301 #SUP 1.00 160 4.406 54.981 2.679 3 U 3.161000E+07 0.000000E+00 a 0 559 558 562 #QU 1.000 #SUP 1.00 161 4.406 54.981 2.781 3 U 3.086000E+07 0.000000E+00 a 0 559 558 561 #QU 1.000 #SUP 1.00 162 4.402 54.981 8.097 3 U 2.333000E+07 0.000000E+00 a 0 559 558 557 #QU 0.998 #SUP 1.00 163 4.149 61.335 0.877 3 U 2.687000E+07 0.000000E+00 a 0 538 537 550 #QU 0.976 #SUP 0.98 164 4.149 61.335 0.920 3 U 2.687000E+07 0.000000E+00 a 0 538 537 541 #QU 1.000 #SUP 1.00 165 4.149 61.335 1.158 3 U 7.587000E+06 0.000000E+00 a 0 538 537 548 #QU 0.997 #SUP 1.00 166 1.835 39.202 0.877 3 U 4.418000E+07 0.000000E+00 a 0 540 539 550 #QU 0.999 #SUP 1.00 167 1.835 39.202 0.920 3 U 4.418000E+07 0.000000E+00 a 0 540 539 541 #QU 1.000 #SUP 1.00 168 1.448 27.188 0.920 3 U 1.637000E+07 0.000000E+00 a 0 547 546 541 #QU 1.000 #SUP 1.00 169 1.448 27.188 0.877 3 U 1.637000E+07 0.000000E+00 a 0 547 546 550 #QU 0.999 #SUP 1.00 170 1.161 27.188 0.877 3 U 2.308000E+07 0.000000E+00 a 0 548 546 550 #QU 0.999 #SUP 1.00 171 1.161 27.188 0.920 3 U 2.308000E+07 0.000000E+00 a 0 548 546 541 #QU 1.000 #SUP 1.00 172 0.921 17.472 1.834 3 U 1.676000E+07 0.000000E+00 a 0 541 542 540 #QU 1.000 #SUP 1.00 173 4.149 61.335 1.834 3 U 2.060000E+07 0.000000E+00 a 0 538 537 540 #QU 1.000 #SUP 1.00 174 4.150 61.335 1.447 3 U 6.982000E+06 0.000000E+00 a 0 538 537 547 #QU 1.000 #SUP 1.00 175 1.448 27.188 1.834 3 U 7.997000E+06 0.000000E+00 a 0 547 546 540 #QU 1.000 #SUP 1.00 176 1.161 27.188 1.446 3 U 4.002000E+07 0.000000E+00 a 0 548 546 547 #QU 0.999 #SUP 1.00 177 1.835 39.202 4.148 3 U 1.302000E+07 0.000000E+00 a 0 540 539 538 #QU 1.000 #SUP 1.00 178 0.921 17.472 4.148 3 U 1.104000E+07 0.000000E+00 a 0 541 542 538 #QU 1.000 #SUP 1.00 179 1.835 39.202 8.163 3 U 2.488000E+07 0.000000E+00 a 0 540 539 536 #QU 1.000 #SUP 1.00 180 4.149 61.335 8.163 3 U 3.016000E+07 0.000000E+00 a 0 538 537 536 #QU 1.000 #SUP 1.00 181 4.149 61.335 8.092 3 U 4.439000E+07 0.000000E+00 a 0 538 537 557 #QU 0.962 #SUP 0.96 182 1.835 39.202 8.101 3 U 2.464000E+07 0.000000E+00 a 0 540 539 557 #QU 0.986 #SUP 0.99 183 0.921 17.472 8.098 3 U 7.761000E+06 0.000000E+00 a 0 541 542 557 #QU 1.000 #SUP 1.00 184 3.110 29.804 8.577 3 U 1.006000E+07 0.000000E+00 a 0 524 522 519 #QU 1.000 #SUP 1.00 185 3.235 29.804 8.577 3 U 8.951000E+06 0.000000E+00 a 0 523 522 519 #QU 1.000 #SUP 1.00 186 3.235 29.804 4.684 3 U 1.367000E+07 0.000000E+00 a 0 523 522 521 #QU 1.000 #SUP 1.00 187 3.110 29.804 4.684 3 U 1.439000E+07 0.000000E+00 a 0 524 522 521 #QU 1.000 #SUP 1.00 188 3.235 29.804 0.807 4 U 8.545000E+06 0.000000E+00 a 0 0 0 0 #QU 0.063 189 3.110 29.804 0.827 4 U 9.513000E+06 0.000000E+00 a 0 0 0 0 190 2.974 38.737 3.127 3 U 2.179000E+08 0.000000E+00 a 0 500 498 499 #QU 0.999 #SUP 1.00 191 3.129 38.737 2.973 3 U 2.636000E+08 0.000000E+00 a 0 499 498 500 #QU 1.000 #SUP 1.00 192 3.130 38.737 7.309 3 U 2.377000E+07 0.000000E+00 a 0 499 498 502 #QU 1.000 #SUP 1.00 193 2.973 38.737 7.309 3 U 1.724000E+07 0.000000E+00 a 0 500 498 502 #QU 1.000 #SUP 1.00 194 3.128 38.737 8.231 3 U 1.499000E+07 0.000000E+00 a 0 499 498 495 #QU 0.988 #SUP 0.99 195 3.128 38.737 8.578 3 U 1.009000E+07 0.000000E+00 a 0 499 498 519 #QU 0.999 #SUP 1.00 196 3.128 38.737 4.617 3 U 2.007000E+07 0.000000E+00 a 0 499 498 497 #QU 0.997 #SUP 1.00 197 2.973 38.737 4.617 3 U 1.333000E+07 0.000000E+00 a 0 500 498 497 #QU 0.997 #SUP 1.00 198 2.973 38.737 8.228 3 U 1.613000E+07 0.000000E+00 a 0 500 498 495 #QU 0.999 #SUP 1.00 199 2.243 36.614 1.794 3 U 1.761000E+07 0.000000E+00 a 0 473 472 477 #QU 0.999 #SUP 1.00 200 2.243 36.614 1.733 3 U 1.314000E+07 0.000000E+00 a 0 473 472 478 #QU 0.981 #SUP 0.98 201 1.957 30.120 3.148 3 U 1.761000E+07 0.000000E+00 a 0 483 480 486 #QU 0.999 #SUP 1.00 202 1.957 30.120 3.249 3 U 1.862000E+07 0.000000E+00 a 0 483 480 485 #QU 0.919 #SUP 0.92 203 1.957 30.120 3.968 3 U 2.597000E+07 0.000000E+00 a 0 483 480 356 #QU 0.386 #SUP 0.39 204 2.103 36.614 4.616 3 U 9.567000E+06 0.000000E+00 a 0 474 472 471 #VC 0.66797 #QU 1.000 #SUP 1.00 474 472 497 #VC 0.33203 #QU 0.445 #SUP 1.00 205 2.243 36.614 4.616 3 U 9.728000E+06 0.000000E+00 a 0 473 472 471 #QU 1.000 #SUP 1.00 206 1.957 30.120 4.651 4 U 1.055000E+07 0.000000E+00 a 0 0 0 0 207 2.103 36.614 8.241 3 U 1.203000E+07 0.000000E+00 a 0 474 472 495 #QU 0.771 #SUP 0.77 208 2.243 36.614 8.250 3 U 9.353000E+06 0.000000E+00 a 0 473 472 351 #QU 0.659 #SUP 0.66 209 2.101 36.614 1.795 3 U 1.698000E+07 0.000000E+00 a 0 474 472 477 #QU 1.000 #SUP 1.00 210 2.103 36.614 1.734 3 U 1.416000E+07 0.000000E+00 a 0 474 472 478 #QU 0.989 #SUP 0.99 218 5.127 55.007 2.103 3 U 1.937000E+07 0.000000E+00 a 0 460 459 463 #QU 1.000 #SUP 1.00 219 5.127 55.007 2.238 3 U 4.107000E+07 0.000000E+00 a 0 460 459 462 #QU 0.997 #SUP 1.00 220 5.127 55.007 3.014 3 U 1.297000E+07 0.000000E+00 a 0 460 459 345 #QU 0.496 #SUP 0.50 221 2.241 39.932 4.105 3 U 9.926000E+06 0.000000E+00 a 0 462 461 69 #QU 0.526 #SUP 0.53 222 2.103 39.932 4.101 3 U 1.175000E+07 0.000000E+00 a 0 463 461 69 #QU 0.596 #SUP 0.60 223 2.241 39.932 5.127 3 U 1.604000E+07 0.000000E+00 a 0 462 461 460 #QU 1.000 #SUP 1.00 224 2.103 39.932 5.127 3 U 1.219000E+07 0.000000E+00 a 0 463 461 460 #QU 1.000 #SUP 1.00 225 5.127 55.007 8.271 4 U 1.193000E+07 0.000000E+00 a 0 0 0 0 226 5.127 55.007 8.624 3 U 8.186000E+06 0.000000E+00 a 0 460 459 458 #QU 0.999 #SUP 1.00 227 2.103 39.932 8.624 3 U 1.278000E+07 0.000000E+00 a 0 463 461 458 #QU 0.999 #SUP 1.00 228 2.241 39.932 8.624 3 U 1.075000E+07 0.000000E+00 a 0 462 461 458 #QU 0.999 #SUP 1.00 229 5.127 55.007 9.415 3 U 8.213000E+07 0.000000E+00 a 0 460 459 469 #QU 0.839 #SUP 0.84 230 5.608 53.940 4.776 3 U 8.977000E+07 0.000000E+00 a 0 436 435 123 #QU 0.589 #SUP 0.59 231 5.608 53.940 3.946 3 U 1.129000E+07 0.000000E+00 a 0 436 435 431 #QU 1.000 #SUP 1.00 232 5.608 53.940 3.125 3 U 7.028000E+07 0.000000E+00 a 0 436 435 142 #VC 0.35668 #QU 0.224 #SUP 0.99 436 435 438 #VC 0.64332 #QU 0.981 #SUP 0.99 233 5.608 53.940 2.833 3 U 6.229000E+07 0.000000E+00 a 0 436 435 439 #QU 0.994 #SUP 0.99 234 3.131 31.813 2.820 3 U 1.421000E+08 0.000000E+00 a 0 438 437 439 #QU 0.939 #SUP 0.94 235 2.829 31.813 3.127 3 U 1.560000E+08 0.000000E+00 a 0 439 437 438 #QU 0.994 #SUP 0.99 236 3.131 31.813 5.609 3 U 3.154000E+07 0.000000E+00 a 0 438 437 436 #QU 1.000 #SUP 1.00 238 3.131 31.813 4.717 4 U 1.240000E+07 0.000000E+00 a 0 0 0 0 239 2.829 31.813 5.616 3 U 2.525000E+07 0.000000E+00 a 0 439 437 436 #QU 0.956 #SUP 0.96 240 3.131 31.813 7.524 4 U 1.937000E+07 0.000000E+00 a 0 0 0 0 243 3.131 31.813 8.613 3 U 1.012000E+07 0.000000E+00 a 0 438 437 458 #QU 0.938 #SUP 0.94 245 2.829 31.813 8.618 3 U 1.776000E+07 0.000000E+00 a 0 439 437 458 #QU 0.994 #SUP 0.99 248 5.608 53.940 6.696 3 U 1.743000E+07 0.000000E+00 a 0 436 435 434 #QU 0.939 #SUP 0.94 249 5.608 53.940 8.602 3 U 1.090000E+08 0.000000E+00 a 0 436 435 458 #QU 0.445 #SUP 0.45 250 2.829 31.813 7.540 4 U 6.415000E+06 0.000000E+00 a 0 0 0 0 251 2.977 37.823 3.816 3 U 1.918000E+07 0.000000E+00 a 0 178 177 176 #QU 1.000 #SUP 1.00 252 2.977 37.823 3.496 4 U 8.718000E+06 0.000000E+00 a 0 0 0 0 253 2.977 37.823 2.824 3 U 2.295000E+08 0.000000E+00 a 0 178 177 179 #QU 0.999 #SUP 1.00 254 3.816 61.657 2.824 3 U 2.288000E+07 0.000000E+00 a 0 176 175 179 #QU 0.999 #SUP 1.00 255 3.816 61.657 2.978 3 U 5.107000E+07 0.000000E+00 a 0 176 175 178 #QU 1.000 #SUP 1.00 256 2.826 37.823 3.816 3 U 1.434000E+07 0.000000E+00 a 0 179 177 176 #QU 1.000 #SUP 1.00 257 2.826 37.823 2.978 3 U 2.511000E+08 0.000000E+00 a 0 179 177 178 #QU 1.000 #SUP 1.00 258 2.977 37.823 6.932 3 U 2.501000E+07 0.000000E+00 a 0 178 177 181 #QU 0.997 #SUP 1.00 259 2.826 37.823 6.932 3 U 2.885000E+07 0.000000E+00 a 0 179 177 181 #QU 0.997 #SUP 1.00 260 3.816 61.657 6.932 3 U 2.926000E+07 0.000000E+00 a 0 176 175 181 #QU 0.995 #SUP 1.00 261 3.816 61.657 8.310 3 U 5.602000E+07 0.000000E+00 a 0 176 175 198 #QU 0.979 #SUP 0.98 262 2.977 37.823 9.116 3 U 2.674000E+07 0.000000E+00 a 0 178 177 174 #QU 0.999 #SUP 1.00 263 2.826 37.823 9.116 3 U 2.507000E+07 0.000000E+00 a 0 179 177 174 #QU 0.988 #SUP 0.99 264 3.816 61.657 9.115 3 U 1.643000E+07 0.000000E+00 a 0 176 175 174 #QU 1.000 #SUP 1.00 267 3.816 61.657 7.611 3 U 1.059000E+07 0.000000E+00 a 0 176 175 205 #QU 0.940 #SUP 0.94 268 4.049 44.850 3.306 3 U 1.923000E+08 0.000000E+00 a 0 201 199 200 #QU 0.999 #SUP 1.00 269 3.307 44.850 4.053 3 U 2.316000E+08 0.000000E+00 a 0 200 199 201 #QU 0.999 #SUP 1.00 270 4.049 44.850 8.309 3 U 8.974000E+06 0.000000E+00 a 0 201 199 198 #QU 1.000 #SUP 1.00 271 3.307 44.850 8.305 3 U 2.170000E+07 0.000000E+00 a 0 200 199 198 #QU 0.988 #SUP 0.99 272 4.515 51.480 1.390 3 U 6.882000E+07 0.000000E+00 a 0 207 206 208 #QU 0.980 #SUP 0.98 274 1.384 19.645 2.304 3 U 2.506000E+07 0.000000E+00 a 0 208 209 235 #QU 0.593 #SUP 0.59 275 1.384 19.645 8.327 3 U 1.254000E+07 0.000000E+00 a 0 208 209 198 #VC 0.41063 #QU 0.525 #SUP 1.00 208 209 215 #VC 0.58937 #QU 0.997 #SUP 1.00 276 1.384 19.645 7.622 3 U 2.896000E+07 0.000000E+00 a 0 208 209 205 #QU 0.919 #SUP 0.92 277 1.384 19.645 4.519 3 U 4.485000E+07 0.000000E+00 a 0 208 209 207 #QU 0.997 #SUP 1.00 281 4.515 51.480 7.621 3 U 1.450000E+07 0.000000E+00 a 0 207 206 205 #QU 0.939 #SUP 0.94 282 4.515 51.480 8.323 3 U 1.338000E+07 0.000000E+00 a 0 207 206 215 #QU 0.970 #SUP 0.97 283 2.929 39.301 4.651 3 U 1.003000E+07 0.000000E+00 a 0 219 218 217 #QU 0.997 #SUP 1.00 285 2.483 39.301 4.656 3 U 1.038000E+07 0.000000E+00 a 0 220 218 217 #QU 0.998 #SUP 1.00 286 2.929 39.301 2.488 3 U 7.594000E+07 0.000000E+00 a 0 219 218 220 #QU 0.999 #SUP 1.00 287 4.646 54.214 8.333 3 U 1.916000E+07 0.000000E+00 a 0 217 216 215 #QU 0.980 #SUP 0.98 288 2.004 32.500 4.239 3 U 1.907000E+07 0.000000E+00 a 0 232 230 229 #QU 0.919 #SUP 0.92 289 2.057 32.500 4.239 3 U 1.663000E+07 0.000000E+00 a 0 231 230 229 #QU 0.919 #SUP 0.92 290 2.005 32.500 1.440 4 U 1.861000E+07 0.000000E+00 a 0 0 0 0 291 2.057 32.500 1.436 4 U 1.751000E+07 0.000000E+00 a 0 0 0 0 292 2.004 32.500 8.888 3 U 1.270000E+07 0.000000E+00 a 0 232 230 227 #QU 1.000 #SUP 1.00 293 2.057 32.500 8.888 3 U 9.558000E+06 0.000000E+00 a 0 231 230 227 #QU 1.000 #SUP 1.00 294 4.229 57.680 8.889 3 U 1.889000E+07 0.000000E+00 a 0 229 228 227 #QU 1.000 #SUP 1.00 296 4.229 57.680 2.002 3 U 5.470000E+07 0.000000E+00 a 0 229 228 232 #QU 0.999 #SUP 1.00 297 4.229 57.680 2.057 3 U 6.858000E+07 0.000000E+00 a 0 229 228 231 #QU 1.000 #SUP 1.00 298 4.229 57.680 2.163 3 U 5.998000E+07 0.000000E+00 a 0 229 228 236 #QU 0.944 #SUP 0.94 299 4.229 57.680 2.286 3 U 3.941000E+07 0.000000E+00 a 0 229 228 235 #QU 0.983 #SUP 0.98 302 4.229 57.680 8.512 4 U 1.407000E+07 0.000000E+00 a 0 0 0 0 303 2.777 39.743 2.962 3 U 1.305000E+08 0.000000E+00 a 0 248 246 247 #QU 1.000 #SUP 1.00 304 2.962 39.743 2.776 3 U 1.678000E+08 0.000000E+00 a 0 247 246 248 #QU 1.000 #SUP 1.00 305 3.953 63.779 4.497 3 U 1.774000E+07 0.000000E+00 a 0 356 354 353 #QU 1.000 #SUP 1.00 306 4.497 56.888 3.996 3 U 5.922000E+07 0.000000E+00 a 0 353 352 355 #QU 1.000 #SUP 1.00 307 4.497 56.888 3.952 3 U 6.167000E+07 0.000000E+00 a 0 353 352 356 #QU 0.999 #SUP 1.00 308 3.954 63.779 8.245 3 U 1.192000E+07 0.000000E+00 a 0 356 354 351 #QU 1.000 #SUP 1.00 309 3.997 63.779 8.245 3 U 1.138000E+07 0.000000E+00 a 0 355 354 351 #QU 1.000 #SUP 1.00 310 3.230 41.065 4.798 3 U 1.818000E+07 0.000000E+00 a 0 344 343 342 #QU 0.999 #SUP 1.00 313 3.230 41.065 3.014 3 U 1.837000E+08 0.000000E+00 a 0 344 343 345 #QU 1.000 #SUP 1.00 314 3.014 41.065 3.227 3 U 1.278000E+08 0.000000E+00 a 0 345 343 344 #QU 0.997 #SUP 1.00 315 3.015 41.065 8.955 3 U 1.708000E+07 0.000000E+00 a 0 345 343 340 #QU 0.998 #SUP 1.00 316 3.230 41.065 8.955 3 U 2.114000E+07 0.000000E+00 a 0 344 343 340 #QU 0.987 #SUP 0.99 317 1.966 35.466 8.726 3 U 9.929000E+06 0.000000E+00 a 0 326 325 322 #QU 0.999 #SUP 1.00 318 1.966 35.466 8.949 3 U 3.058000E+07 0.000000E+00 a 0 326 325 340 #QU 0.994 #SUP 0.99 319 0.799 19.784 8.726 3 U 2.168000E+07 0.000000E+00 a 0 328 333 322 #QU 0.992 #SUP 0.99 320 0.799 19.784 8.165 4 U 7.935000E+06 0.000000E+00 a 0 0 0 0 324 4.596 59.381 8.975 4 U 2.973000E+07 0.000000E+00 a 0 0 0 0 325 4.596 59.381 4.796 3 U 2.271000E+07 0.000000E+00 a 0 324 323 342 #QU 0.987 #SUP 0.99 326 0.804 21.098 4.599 3 U 2.484000E+07 0.000000E+00 a 0 327 329 324 #QU 0.997 #SUP 1.00 327 0.799 19.784 4.595 3 U 1.586000E+07 0.000000E+00 a 0 328 333 324 #QU 1.000 #SUP 1.00 328 1.966 35.466 4.595 3 U 5.707000E+07 0.000000E+00 a 0 326 325 324 #QU 1.000 #SUP 1.00 329 1.966 35.466 0.798 3 U 1.350000E+08 0.000000E+00 a 0 326 325 327 #VC 0.49516 #QU 0.981 #SUP 1.00 326 325 328 #VC 0.50484 #QU 1.000 #SUP 1.00 330 0.799 19.784 1.966 3 U 4.109000E+07 0.000000E+00 a 0 328 333 326 #QU 1.000 #SUP 1.00 331 0.804 21.098 1.964 3 U 2.818000E+07 0.000000E+00 a 0 327 329 326 #QU 0.999 #SUP 1.00 332 4.596 59.381 1.964 3 U 1.751000E+07 0.000000E+00 a 0 324 323 326 #QU 0.999 #SUP 1.00 333 4.596 59.381 0.775 4 U 2.116000E+07 0.000000E+00 a 0 0 0 0 334 0.804 21.098 3.228 3 U 6.234000E+06 0.000000E+00 a 0 327 329 344 #VC 0.50742 #QU 0.496 #SUP 0.70 327 329 523 #VC 0.49258 #QU 0.405 #SUP 0.70 336 2.864 39.543 5.283 3 U 1.118000E+07 0.000000E+00 a 0 302 301 300 #QU 1.000 #SUP 1.00 337 3.005 39.543 5.283 3 U 2.007000E+07 0.000000E+00 a 0 303 301 300 #QU 1.000 #SUP 1.00 338 2.864 39.543 6.837 3 U 1.505000E+07 0.000000E+00 a 0 302 301 305 #QU 1.000 #SUP 1.00 339 3.005 39.543 6.837 3 U 1.761000E+07 0.000000E+00 a 0 303 301 305 #QU 1.000 #SUP 1.00 340 5.284 54.887 6.837 3 U 2.760000E+07 0.000000E+00 a 0 300 299 305 #QU 1.000 #SUP 1.00 341 5.284 54.887 2.861 3 U 1.689000E+07 0.000000E+00 a 0 300 299 302 #QU 0.997 #SUP 1.00 342 5.284 54.887 3.003 3 U 4.509000E+07 0.000000E+00 a 0 300 299 303 #QU 0.999 #SUP 1.00 343 3.005 39.543 8.108 3 U 8.317000E+06 0.000000E+00 a 0 303 301 298 #QU 1.000 #SUP 1.00 344 3.005 39.543 8.716 3 U 1.690000E+07 0.000000E+00 a 0 303 301 322 #QU 0.955 #SUP 0.95 345 2.864 39.543 8.108 3 U 1.003000E+07 0.000000E+00 a 0 302 301 298 #QU 1.000 #SUP 1.00 346 5.284 54.887 8.108 3 U 1.390000E+07 0.000000E+00 a 0 300 299 298 #QU 1.000 #SUP 1.00 347 5.284 54.887 8.710 3 U 4.125000E+07 0.000000E+00 a 0 300 299 322 #QU 0.799 #SUP 0.80 348 3.412 44.478 8.595 3 U 2.787000E+07 0.000000E+00 a 0 294 292 291 #QU 1.000 #SUP 1.00 349 3.994 44.478 8.595 3 U 1.058000E+07 0.000000E+00 a 0 293 292 291 #QU 1.000 #SUP 1.00 350 3.994 44.478 3.413 3 U 1.247000E+08 0.000000E+00 a 0 293 292 294 #QU 1.000 #SUP 1.00 351 3.412 44.478 3.994 3 U 1.517000E+08 0.000000E+00 a 0 294 292 293 #QU 1.000 #SUP 1.00 352 4.012 58.445 1.363 3 U 1.333000E+07 0.000000E+00 a 0 267 266 274 #QU 0.997 #SUP 1.00 353 4.015 58.445 1.460 3 U 2.407000E+07 0.000000E+00 a 0 267 266 273 #QU 0.990 #SUP 0.99 354 4.016 58.445 1.658 3 U 5.289000E+07 0.000000E+00 a 0 267 266 270 #QU 1.000 #SUP 1.00 355 4.016 58.445 1.784 3 U 5.833000E+07 0.000000E+00 a 0 267 266 269 #QU 1.000 #SUP 1.00 356 1.784 31.989 1.360 3 U 7.207000E+06 0.000000E+00 a 0 269 268 274 #QU 1.000 #SUP 1.00 357 1.784 31.989 1.462 3 U 1.925000E+07 0.000000E+00 a 0 269 268 273 #QU 0.981 #SUP 0.98 358 1.659 31.989 8.364 3 U 1.457000E+07 0.000000E+00 a 0 270 268 265 #QU 1.000 #SUP 1.00 361 1.659 31.989 1.460 3 U 2.063000E+07 0.000000E+00 a 0 270 268 273 #QU 0.994 #SUP 0.99 362 1.659 31.989 1.360 3 U 1.127000E+07 0.000000E+00 a 0 270 268 274 #QU 1.000 #SUP 1.00 363 1.659 31.989 4.010 3 U 1.174000E+07 0.000000E+00 a 0 270 268 267 #QU 0.981 #SUP 0.98 370 3.515 59.326 0.995 3 U 4.927000E+07 0.000000E+00 a 0 364 363 367 #VC 0.79689 #QU 0.981 #SUP 0.99 364 363 370 #VC 0.20311 #QU 0.236 #SUP 0.99 371 3.515 59.326 1.386 3 U 1.742000E+07 0.000000E+00 a 0 364 363 366 #QU 1.000 #SUP 1.00 372 3.515 59.326 2.967 4 U 1.569000E+07 0.000000E+00 a 0 0 0 0 373 1.000 32.386 1.386 3 U 7.421000E+07 0.000000E+00 a 0 367 365 366 #QU 1.000 #SUP 1.00 374 1.385 32.386 1.000 3 U 7.025000E+07 0.000000E+00 a 0 366 365 367 #VC 0.50491 #QU 1.000 #SUP 1.00 366 365 370 #VC 0.49509 #QU 0.980 #SUP 1.00 375 1.000 32.386 0.691 3 U 1.486000E+07 0.000000E+00 a 0 367 365 371 #QU 0.868 #SUP 0.87 376 3.515 59.326 0.677 3 U 2.825000E+07 0.000000E+00 a 0 364 363 371 #QU 0.963 #SUP 0.96 377 1.000 32.386 3.513 3 U 8.404000E+06 0.000000E+00 a 0 367 365 364 #QU 0.999 #SUP 1.00 378 3.515 59.326 6.953 3 U 7.205000E+06 0.000000E+00 a 0 364 363 181 #QU 0.253 #SUP 0.25 379 3.515 59.326 8.800 4 U 1.552000E+07 0.000000E+00 a 0 0 0 0 380 1.002 32.386 8.759 3 U 1.073000E+07 0.000000E+00 a 0 367 365 362 #QU 0.695 #SUP 0.69 382 1.385 32.386 8.766 3 U 1.172000E+07 0.000000E+00 a 0 366 365 362 #QU 0.918 #SUP 0.92 383 1.385 32.386 8.048 3 U 8.830000E+06 0.000000E+00 a 0 366 365 388 #QU 0.988 #SUP 0.99 384 0.995 24.680 0.679 3 U 5.643000E+07 0.000000E+00 a 0 370 369 371 #QU 1.000 #SUP 1.00 385 0.994 24.680 1.383 3 U 1.787000E+07 0.000000E+00 a 0 370 369 366 #QU 0.997 #SUP 1.00 386 0.994 24.680 3.512 3 U 5.597000E+06 0.000000E+00 a 0 370 369 364 #QU 0.997 #SUP 1.00 387 0.679 24.680 3.512 3 U 4.947000E+06 0.000000E+00 a 0 371 369 364 #QU 0.997 #SUP 1.00 388 3.515 59.326 7.973 4 U 7.518000E+06 0.000000E+00 a 0 0 0 0 389 1.203 28.985 0.682 3 U 1.085000E+07 0.000000E+00 a 0 376 373 371 #QU 0.997 #SUP 1.00 390 1.205 28.985 0.993 3 U 4.379000E+07 0.000000E+00 a 0 376 373 367 #VC 0.48874 #QU 0.956 #SUP 1.00 376 373 370 #VC 0.51126 #QU 1.000 #SUP 1.00 391 2.686 41.980 0.680 3 U 1.048000E+07 0.000000E+00 a 0 380 377 371 #QU 1.000 #SUP 1.00 392 2.686 41.980 0.995 3 U 1.376000E+07 0.000000E+00 a 0 380 377 367 #VC 0.48235 #QU 0.932 #SUP 1.00 380 377 370 #VC 0.51765 #QU 1.000 #SUP 1.00 393 2.686 41.980 1.200 3 U 2.095000E+07 0.000000E+00 a 0 380 377 376 #QU 0.994 #SUP 0.99 394 1.204 28.985 2.684 3 U 1.431000E+07 0.000000E+00 a 0 376 373 380 #QU 0.999 #SUP 1.00 395 1.660 30.643 1.382 3 U 1.266000E+08 0.000000E+00 a 0 393 391 397 #QU 1.000 #SUP 1.00 396 1.660 30.643 1.435 3 U 1.784000E+08 0.000000E+00 a 0 393 391 392 #QU 0.997 #SUP 1.00 397 1.660 30.643 1.505 3 U 1.735000E+08 0.000000E+00 a 0 393 391 396 #QU 0.941 #SUP 0.94 398 3.871 58.293 1.382 3 U 5.011000E+07 0.000000E+00 a 0 390 389 397 #QU 0.977 #SUP 0.98 399 3.871 58.293 1.435 3 U 6.629000E+07 0.000000E+00 a 0 390 389 392 #QU 0.997 #SUP 1.00 400 3.871 58.293 1.505 3 U 5.660000E+07 0.000000E+00 a 0 390 389 396 #QU 0.981 #SUP 0.98 401 3.871 58.293 1.661 3 U 6.024000E+07 0.000000E+00 a 0 390 389 393 #QU 1.000 #SUP 1.00 402 3.110 43.122 1.382 3 U 2.080000E+07 0.000000E+00 a 0 400 399 397 #QU 1.000 #SUP 1.00 403 3.110 43.122 1.435 3 U 2.791000E+07 0.000000E+00 a 0 400 399 392 #QU 0.986 #SUP 0.99 404 3.110 43.122 1.505 3 U 2.774000E+07 0.000000E+00 a 0 400 399 396 #QU 1.000 #SUP 1.00 405 3.110 43.122 1.661 3 U 1.011000E+07 0.000000E+00 a 0 400 399 393 #QU 1.000 #SUP 1.00 406 3.054 43.122 1.383 3 U 1.822000E+07 0.000000E+00 a 0 401 399 397 #QU 1.000 #SUP 1.00 407 3.054 43.122 1.436 3 U 2.436000E+07 0.000000E+00 a 0 401 399 392 #QU 0.995 #SUP 0.99 408 3.054 43.122 1.506 3 U 2.383000E+07 0.000000E+00 a 0 401 399 396 #QU 1.000 #SUP 1.00 410 1.438 30.643 1.663 3 U 4.902000E+07 0.000000E+00 a 0 392 391 393 #QU 0.999 #SUP 1.00 411 1.660 30.643 3.051 3 U 9.275000E+06 0.000000E+00 a 0 393 391 401 #QU 0.997 #SUP 1.00 412 1.660 30.643 3.110 3 U 8.047000E+06 0.000000E+00 a 0 393 391 400 #QU 1.000 #SUP 1.00 413 1.660 30.643 3.870 3 U 1.423000E+07 0.000000E+00 a 0 393 391 390 #QU 1.000 #SUP 1.00 414 1.506 26.899 3.870 3 U 7.758000E+06 0.000000E+00 a 0 396 395 390 #QU 1.000 #SUP 1.00 415 1.506 26.899 3.110 3 U 1.532000E+07 0.000000E+00 a 0 396 395 400 #QU 1.000 #SUP 1.00 416 1.506 26.899 3.051 3 U 1.748000E+07 0.000000E+00 a 0 396 395 401 #QU 0.997 #SUP 1.00 418 1.383 26.899 3.110 3 U 1.077000E+07 0.000000E+00 a 0 397 395 400 #QU 1.000 #SUP 1.00 419 1.383 26.899 3.051 3 U 1.364000E+07 0.000000E+00 a 0 397 395 401 #QU 0.997 #SUP 1.00 420 3.871 58.293 3.110 3 U 2.905000E+06 0.000000E+00 a 0 390 389 400 #QU 1.000 #SUP 1.00 421 3.871 58.293 3.051 3 U 4.668000E+06 0.000000E+00 a 0 390 389 401 #QU 0.997 #SUP 1.00 422 1.438 30.643 8.063 4 U 1.019000E+07 0.000000E+00 a 0 0 0 0 423 1.660 30.643 8.069 4 U 1.816000E+07 0.000000E+00 a 0 0 0 0 424 3.871 58.293 8.046 3 U 2.606000E+07 0.000000E+00 a 0 390 389 388 #QU 0.997 #SUP 1.00 425 3.871 58.293 7.342 3 U 7.537000E+06 0.000000E+00 a 0 390 389 415 #QU 0.655 #SUP 0.65 426 3.871 58.293 0.986 3 U 6.807000E+06 0.000000E+00 a 0 390 389 367 #VC 0.27341 #QU 0.222 #SUP 0.64 390 389 370 #VC 0.72659 #QU 0.539 #SUP 0.64 427 0.819 41.341 1.254 3 U 9.399000E+07 0.000000E+00 a 0 420 418 419 #QU 0.997 #SUP 1.00 428 1.257 41.341 0.818 3 U 1.039000E+08 0.000000E+00 a 0 419 418 420 #QU 1.000 #SUP 1.00 429 4.160 54.725 0.818 3 U 5.778000E+07 0.000000E+00 a 0 417 416 420 #QU 1.000 #SUP 1.00 430 4.160 54.725 1.249 3 U 2.364000E+07 0.000000E+00 a 0 417 416 419 #QU 0.956 #SUP 0.96 431 0.819 41.341 4.158 3 U 2.094000E+07 0.000000E+00 a 0 420 418 417 #QU 0.999 #SUP 1.00 432 1.257 41.341 4.158 3 U 8.320000E+06 0.000000E+00 a 0 419 418 417 #QU 0.999 #SUP 1.00 433 1.257 41.341 3.968 3 U 2.083000E+07 0.000000E+00 a 0 419 418 356 #QU 0.419 #SUP 0.42 434 1.257 41.341 7.330 3 U 1.243000E+07 0.000000E+00 a 0 419 418 415 #QU 0.981 #SUP 0.98 435 0.819 41.341 7.330 3 U 5.126000E+06 0.000000E+00 a 0 420 418 415 #QU 0.980 #SUP 0.98 436 4.160 54.725 7.330 3 U 1.619000E+07 0.000000E+00 a 0 417 416 415 #QU 0.981 #SUP 0.98 437 4.160 54.725 7.937 4 U 9.279000E+06 0.000000E+00 a 0 0 0 0 442 1.957 30.120 1.794 3 U 9.831000E+07 0.000000E+00 a 0 483 480 477 #QU 0.999 #SUP 1.00 443 1.957 30.120 1.735 3 U 6.651000E+07 0.000000E+00 a 0 483 480 478 #QU 0.994 #SUP 0.99 444 4.017 58.445 8.362 3 U 2.865000E+07 0.000000E+00 a 0 267 266 265 #QU 1.000 #SUP 1.00 445 4.017 58.445 8.124 3 U 1.417000E+07 0.000000E+00 a 0 267 266 298 #QU 0.672 #SUP 0.67 446 4.017 58.445 8.601 3 U 1.194000E+08 0.000000E+00 a 0 267 266 291 #QU 0.826 #SUP 0.83 452 1.613 29.106 1.218 3 U 2.667000E+07 0.000000E+00 a 0 162 159 157 #QU 0.999 #SUP 1.00 453 1.613 29.106 1.369 3 U 2.427000E+07 0.000000E+00 a 0 162 159 156 #QU 1.000 #SUP 1.00 454 4.370 54.470 1.217 3 U 2.050000E+07 0.000000E+00 a 0 150 149 157 #QU 0.997 #SUP 1.00 455 4.370 54.470 9.112 3 U 9.640000E+07 0.000000E+00 a 0 150 149 174 #QU 0.878 #SUP 0.88 456 4.370 54.470 8.651 3 U 2.173000E+07 0.000000E+00 a 0 150 149 148 #QU 0.997 #SUP 1.00 457 1.220 24.539 1.612 3 U 5.249000E+07 0.000000E+00 a 0 157 155 153 #VC 0.50000 #QU 0.999 #SUP 1.00 157 155 162 #VC 0.50000 #QU 0.999 #SUP 1.00 458 1.614 32.662 1.219 3 U 1.790000E+07 0.000000E+00 a 0 152 151 157 #VC 0.41419 #QU 0.707 #SUP 1.00 153 151 157 #VC 0.58581 #QU 1.000 #SUP 1.00 459 1.614 32.662 1.370 3 U 3.361000E+07 0.000000E+00 a 0 152 151 156 #VC 0.23498 #QU 0.708 #SUP 1.00 153 151 156 #VC 0.33182 #QU 1.000 #SUP 1.00 152 151 208 #VC 0.16573 #QU 0.226 #SUP 1.00 153 151 208 #VC 0.26748 #QU 0.394 #SUP 1.00 460 2.956 42.187 1.624 3 U 2.291000E+07 0.000000E+00 a 0 166 163 152 #VC 0.26029 #QU 0.448 #SUP 0.98 166 163 153 #VC 0.26248 #QU 0.453 #SUP 0.98 166 163 162 #VC 0.47723 #QU 0.919 #SUP 0.98 463 2.162 37.360 8.891 3 U 1.362000E+07 0.000000E+00 a 0 236 234 227 #QU 0.997 #SUP 1.00 465 2.762 40.530 8.926 3 U 2.239000E+07 0.000000E+00 a 0 110 109 106 #QU 0.994 #SUP 0.99 467 2.685 40.530 8.916 3 U 1.436000E+07 0.000000E+00 a 0 111 109 106 #QU 0.981 #SUP 0.98 468 2.685 40.530 8.667 3 U 1.513000E+07 0.000000E+00 a 0 111 109 121 #QU 0.999 #SUP 1.00 471 2.762 40.530 4.544 3 U 2.400000E+07 0.000000E+00 a 0 110 109 108 #QU 0.981 #SUP 0.98 472 2.685 40.530 4.540 3 U 2.403000E+07 0.000000E+00 a 0 111 109 108 #QU 0.999 #SUP 1.00 491 1.742 24.847 3.129 3 U 8.258000E+06 0.000000E+00 a 0 478 476 486 #QU 0.690 #SUP 0.69 492 1.795 24.847 3.144 3 U 7.617000E+06 0.000000E+00 a 0 477 476 486 #QU 0.999 #SUP 1.00 495 1.797 24.847 4.024 4 U 8.159000E+06 0.000000E+00 a 0 0 0 0 497 1.796 24.847 4.650 4 U 7.500000E+06 0.000000E+00 a 0 0 0 0 499 1.418 29.684 2.963 3 U 1.009000E+07 0.000000E+00 a 0 36 34 41 #QU 1.000 #SUP 1.00 500 1.418 29.684 2.001 4 U 1.266000E+07 0.000000E+00 a 0 0 0 0 #QU 0.035 501 1.418 29.684 1.773 3 U 3.936000E+07 0.000000E+00 a 0 36 34 35 #QU 0.997 #SUP 1.00 502 0.562 17.101 7.450 3 U 8.255000E+06 0.000000E+00 a 0 55 60 116 #QU 0.999 #SUP 1.00 503 0.562 17.101 7.181 4 U 8.546000E+06 0.000000E+00 a 0 0 0 0 508 2.762 40.530 1.883 3 U 3.765000E+07 0.000000E+00 a 0 110 109 27 #QU 0.936 #SUP 0.94 509 2.685 40.530 1.869 4 U 3.284000E+07 0.000000E+00 a 0 0 0 0 510 1.892 36.639 2.759 3 U 3.149000E+07 0.000000E+00 a 0 27 26 110 #QU 0.997 #SUP 1.00 511 2.685 40.530 1.558 3 U 1.397000E+07 0.000000E+00 a 0 111 109 28 #QU 0.999 #SUP 1.00 512 2.685 40.530 1.468 3 U 1.503000E+07 0.000000E+00 a 0 111 109 31 #QU 0.994 #SUP 0.99 515 2.685 40.530 1.763 3 U 2.307000E+07 0.000000E+00 a 0 111 109 35 #QU 0.964 #SUP 0.96 516 2.762 40.530 1.768 3 U 2.070000E+07 0.000000E+00 a 0 110 109 35 #QU 0.996 #SUP 1.00 517 2.762 40.530 1.556 3 U 1.446000E+07 0.000000E+00 a 0 110 109 28 #QU 1.000 #SUP 1.00 518 2.762 40.530 1.468 3 U 1.269000E+07 0.000000E+00 a 0 110 109 31 #QU 0.992 #SUP 0.99 521 4.539 53.416 2.680 3 U 3.570000E+07 0.000000E+00 a 0 108 107 111 #QU 0.988 #SUP 0.99 522 4.539 53.416 7.456 3 U 3.970000E+07 0.000000E+00 a 0 108 107 116 #QU 0.956 #SUP 0.96 523 4.539 53.416 8.661 3 U 7.892000E+07 0.000000E+00 a 0 108 107 121 #QU 0.993 #SUP 0.99 524 4.217 57.352 8.598 3 U 3.304000E+07 0.000000E+00 a 0 3 2 12 #QU 0.997 #SUP 1.00 527 1.556 36.639 1.470 3 U 8.400000E+07 0.000000E+00 a 0 28 26 31 #QU 0.999 #SUP 1.00 528 1.556 36.639 1.378 3 U 4.449000E+07 0.000000E+00 a 0 28 26 32 #QU 1.000 #SUP 1.00 529 1.377 25.945 1.772 3 U 1.471000E+07 0.000000E+00 a 0 32 30 35 #QU 0.999 #SUP 1.00 530 1.472 25.945 1.764 3 U 1.546000E+07 0.000000E+00 a 0 31 30 35 #QU 0.981 #SUP 0.98 531 2.964 42.551 1.768 3 U 1.911000E+07 0.000000E+00 a 0 41 38 35 #QU 0.999 #SUP 1.00 532 4.263 57.353 1.761 3 U 9.037000E+07 0.000000E+00 a 0 51 50 53 #QU 0.614 #SUP 0.61 534 4.263 57.353 2.088 4 U 2.211000E+07 0.000000E+00 a 0 0 0 0 537 1.780 31.317 2.678 3 U 8.283000E+06 0.000000E+00 a 0 53 52 111 #QU 0.753 #SUP 0.75 538 0.777 21.946 2.643 4 U 6.598000E+06 0.000000E+00 a 0 0 0 0 539 0.777 21.946 2.377 3 U 5.100000E+06 0.000000E+00 a 0 54 56 78 #QU 0.839 #SUP 0.84 542 2.287 37.360 4.214 3 U 1.349000E+07 0.000000E+00 a 0 235 234 229 #QU 0.771 #SUP 0.77 543 2.162 37.360 4.223 3 U 1.612000E+07 0.000000E+00 a 0 236 234 229 #QU 0.981 #SUP 0.98 544 2.762 40.530 2.222 4 U 1.456000E+07 0.000000E+00 a 0 0 0 0 545 2.685 40.530 2.204 3 U 1.414000E+07 0.000000E+00 a 0 111 109 88 #QU 0.875 #SUP 0.87 546 4.936 53.190 8.655 3 U 4.521000E+07 0.000000E+00 a 0 139 138 148 #QU 0.963 #SUP 0.96 557 3.953 63.779 7.883 4 U 8.893000E+06 0.000000E+00 a 0 0 0 0 558 4.497 56.888 8.771 3 U 9.198000E+07 0.000000E+00 a 0 353 352 362 #QU 0.643 #SUP 0.64 562 4.217 57.352 4.807 4 U 3.565000E+07 0.000000E+00 a 0 0 0 0 563 4.217 57.352 4.031 3 U 1.770000E+08 0.000000E+00 a 0 3 2 5 #QU 0.803 #SUP 0.80 564 4.533 56.478 1.892 3 U 3.066000E+07 0.000000E+00 a 0 25 24 27 #QU 1.000 #SUP 1.00 566 1.770 29.684 2.762 3 U 1.448000E+07 0.000000E+00 a 0 35 34 110 #QU 1.000 #SUP 1.00 567 1.770 29.684 2.900 4 U 1.619000E+07 0.000000E+00 a 0 0 0 0 568 1.418 29.684 2.898 4 U 1.121000E+07 0.000000E+00 a 0 0 0 0 569 1.472 25.945 2.900 4 U 1.335000E+07 0.000000E+00 a 0 0 0 0 572 0.519 30.937 4.082 3 U 1.408000E+07 0.000000E+00 a 0 71 70 69 #QU 0.989 #SUP 0.99 573 0.519 30.937 4.639 3 U 1.488000E+07 0.000000E+00 a 0 71 70 85 #QU 0.764 #SUP 0.76 574 4.539 53.416 2.762 3 U 3.726000E+07 0.000000E+00 a 0 108 107 110 #QU 1.000 #SUP 1.00 575 4.534 53.416 2.211 3 U 1.137000E+07 0.000000E+00 a 0 108 107 88 #QU 0.529 #SUP 0.53 576 1.369 24.539 1.206 3 U 3.104000E+08 0.000000E+00 a 0 156 155 157 #QU 0.806 #SUP 0.81 577 2.956 42.187 1.382 3 U 2.282000E+07 0.000000E+00 a 0 41 38 32 #VC 0.40390 #QU 0.588 #SUP 0.95 166 163 156 #VC 0.59610 #QU 0.868 #SUP 0.95 578 2.956 42.187 2.499 4 U 2.102000E+07 0.000000E+00 a 0 0 0 0 579 2.287 37.360 8.923 3 U 1.023000E+07 0.000000E+00 a 0 87 86 106 #QU 0.799 #SUP 0.80 580 2.288 37.360 1.380 3 U 1.955000E+07 0.000000E+00 a 0 235 234 208 #QU 0.802 #SUP 0.80 581 2.162 37.360 1.405 4 U 1.900000E+07 0.000000E+00 a 0 0 0 0 583 1.363 24.587 8.608 3 U 1.099000E+07 0.000000E+00 a 0 274 272 291 #QU 0.800 #SUP 0.80 584 5.608 53.940 2.112 3 U 8.802000E+06 0.000000E+00 a 0 436 435 127 #QU 0.685 #SUP 0.68 585 3.238 42.151 1.967 3 U 1.762000E+07 0.000000E+00 a 0 485 484 483 #QU 0.918 #SUP 0.92 586 3.146 42.151 1.967 3 U 1.561000E+07 0.000000E+00 a 0 486 484 483 #QU 0.919 #SUP 0.92 587 3.146 42.151 1.757 3 U 1.067000E+07 0.000000E+00 a 0 486 484 478 #QU 0.655 #SUP 0.65 588 3.238 42.151 1.761 4 U 1.030000E+07 0.000000E+00 a 0 0 0 0 589 4.620 59.968 2.973 3 U 8.186000E+06 0.000000E+00 a 0 471 470 500 #VC 0.45687 #QU 0.729 #SUP 1.00 497 496 500 #VC 0.54313 #QU 1.000 #SUP 1.00 590 4.955 54.778 8.756 3 U 2.995000E+07 0.000000E+00 a 0 14 13 23 #QU 0.839 #SUP 0.84 ; 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' 6.943 ppm . . . 2.865 . . 31062 1 2 . . C 13 C-aliphatic . 'not observed' 13.887 ppm . . . 38.719 . . 31062 1 3 . . H 1 H . 'not observed' 58 ppm . . . 4.755 . . 31062 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 31062 _Spectral_peak_list.ID 2 _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 4 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aromatic' _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 3 6.792 132.692 2.286 3 U 9.450000E+07 0.000000E+00 a 0 90 94 87 #QU 0.989 #SUP 0.99 4 6.792 132.692 2.192 3 U 8.993000E+07 0.000000E+00 a 0 90 94 88 #QU 0.956 #SUP 0.96 5 7.375 130.866 6.787 3 U 4.971000E+07 0.000000E+00 a 0 91 96 90 #QU 0.989 #SUP 0.99 6 7.309 133.228 2.973 3 U 5.253000E+07 0.000000E+00 a 0 502 506 500 #QU 1.000 #SUP 1.00 7 7.309 133.228 3.127 3 U 5.456000E+07 0.000000E+00 a 0 502 506 499 #QU 0.999 #SUP 1.00 9 7.309 133.228 8.231 3 U 3.315000E+07 0.000000E+00 a 0 502 506 495 #QU 0.988 #SUP 0.99 10 7.309 133.228 6.803 3 U 1.198000E+08 0.000000E+00 a 0 502 506 503 #QU 0.989 #SUP 0.99 11 7.309 133.228 4.618 3 U 2.201000E+07 0.000000E+00 a 0 502 506 471 #VC 0.48718 #QU 0.701 #SUP 1.00 502 506 497 #VC 0.51282 #QU 0.999 #SUP 1.00 13 7.133 125.861 2.801 4 U 1.797000E+07 0.000000E+00 a 0 0 0 0 15 7.133 125.861 3.993 4 U 2.818000E+07 0.000000E+00 a 0 0 0 0 #QU 0.011 16 7.133 125.861 4.680 4 U 1.391000E+07 0.000000E+00 a 0 0 0 0 17 7.133 125.861 2.253 4 U 4.274000E+07 0.000000E+00 a 0 0 0 0 19 7.133 125.861 1.760 4 U 4.162000E+07 0.000000E+00 a 0 0 0 0 21 7.133 125.861 10.334 3 U 7.705000E+07 0.000000E+00 a 0 447 442 451 #QU 0.956 #SUP 0.96 22 7.308 113.970 10.326 3 U 1.724000E+07 0.000000E+00 a 0 454 450 451 #QU 1.000 #SUP 1.00 23 7.101 124.513 7.310 3 U 5.026000E+07 0.000000E+00 a 0 455 453 454 #QU 0.997 #SUP 1.00 24 7.308 113.970 7.101 3 U 6.056000E+07 0.000000E+00 a 0 454 450 455 #QU 1.000 #SUP 1.00 25 6.933 133.140 2.825 3 U 4.696000E+07 0.000000E+00 a 0 181 185 179 #QU 1.000 #SUP 1.00 26 6.933 133.140 2.977 3 U 5.873000E+07 0.000000E+00 a 0 181 185 178 #QU 1.000 #SUP 1.00 27 6.933 133.140 3.819 3 U 2.857000E+07 0.000000E+00 a 0 181 185 176 #QU 0.999 #SUP 1.00 28 6.917 118.534 2.824 3 U 1.943000E+07 0.000000E+00 a 0 182 187 179 #QU 0.999 #SUP 1.00 29 6.917 118.534 3.825 3 U 1.093000E+07 0.000000E+00 a 0 182 187 176 #QU 0.925 #SUP 0.92 31 6.837 132.831 2.861 3 U 6.881000E+07 0.000000E+00 a 0 305 309 302 #QU 0.997 #SUP 1.00 32 6.837 132.831 3.003 3 U 5.316000E+07 0.000000E+00 a 0 305 309 303 #QU 0.999 #SUP 1.00 33 6.837 132.831 3.453 3 U 1.882000E+07 0.000000E+00 a 0 305 309 258 #QU 0.960 #SUP 0.96 34 6.837 132.831 2.635 3 U 6.626000E+07 0.000000E+00 a 0 305 309 259 #QU 0.851 #SUP 0.85 35 6.635 118.007 2.639 3 U 3.537000E+07 0.000000E+00 a 0 306 311 259 #QU 0.843 #SUP 0.84 36 6.633 118.007 0.798 4 U 5.329000E+07 0.000000E+00 a 0 0 0 0 37 6.635 118.007 0.402 4 U 1.436000E+07 0.000000E+00 a 0 0 0 0 #QU 0.051 39 6.837 132.831 4.606 4 U 5.648000E+07 0.000000E+00 a 0 0 0 0 #QU 0.013 40 6.837 132.831 5.281 3 U 5.420000E+07 0.000000E+00 a 0 305 309 300 #QU 0.988 #SUP 0.99 41 6.837 132.831 6.634 3 U 1.369000E+08 0.000000E+00 a 0 305 309 306 #QU 1.000 #SUP 1.00 42 6.635 118.007 6.836 3 U 1.297000E+08 0.000000E+00 a 0 306 311 305 #QU 1.000 #SUP 1.00 43 7.255 120.008 3.128 3 U 1.866000E+07 0.000000E+00 a 0 448 444 438 #QU 0.997 #SUP 1.00 44 7.255 120.008 3.236 4 U 1.259000E+07 0.000000E+00 a 0 0 0 0 45 7.525 121.496 3.108 3 U 2.114000E+07 0.000000E+00 a 0 532 528 524 #QU 0.999 #SUP 1.00 46 7.525 121.496 3.233 3 U 9.582000E+06 0.000000E+00 a 0 532 528 523 #QU 0.999 #SUP 1.00 48 8.570 136.609 5.733 4 U 6.961000E+06 0.000000E+00 a 0 0 0 0 49 8.570 136.609 6.395 4 U 5.992000E+06 0.000000E+00 a 0 0 0 0 50 7.255 120.008 0.832 3 U 9.605000E+06 0.000000E+00 a 0 448 444 420 #QU 0.433 #SUP 0.43 55 6.792 132.692 4.090 3 U 1.908000E+07 0.000000E+00 a 0 90 94 69 #QU 0.981 #SUP 0.98 56 6.792 132.692 2.532 4 U 1.634000E+07 0.000000E+00 a 0 0 0 0 57 6.792 132.692 2.618 4 U 1.290000E+07 0.000000E+00 a 0 0 0 0 59 6.792 132.692 4.632 3 U 2.235000E+07 0.000000E+00 a 0 90 94 85 #QU 0.994 #SUP 0.99 60 6.792 132.692 7.372 3 U 1.307000E+08 0.000000E+00 a 0 90 94 91 #QU 0.997 #SUP 1.00 62 6.917 118.534 1.005 3 U 1.283000E+07 0.000000E+00 a 0 182 187 367 #QU 0.438 #SUP 0.44 64 6.797 118.518 0.434 4 U 2.088000E+07 0.000000E+00 a 0 0 0 0 65 6.797 118.518 7.298 3 U 1.692000E+08 0.000000E+00 a 0 503 508 502 #QU 0.895 #SUP 0.89 66 8.570 136.609 6.812 4 U 2.105000E+05 0.000000E+00 a 0 0 0 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-aromatic . 'not observed' 13.887 ppm . . . 4.755 . . 31062 2 2 . . C 13 C-aromatic . 'not observed' 33.005 ppm . . . 125.206 . . 31062 2 3 . . H 1 H . 'not observed' 13.887 ppm . . . 4.755 . . 31062 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 31062 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _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 HN #INAME 2 N #INAME 3 H #SPECTRUM N15NOESY HN N H 1 7.919 130.001 6.783 3 U 2.797000E+07 0.000000E+00 a 0 83 82 90 #QU 0.935 #SUP 0.94 3 7.830 111.817 4.259 3 U 3.342000E+07 0.000000E+00 a 0 49 48 51 #QU 0.994 #SUP 0.99 4 7.830 111.817 1.559 3 U 2.386000E+07 0.000000E+00 a 0 49 48 28 #QU 0.997 #SUP 1.00 5 7.830 111.817 1.414 3 U 2.208000E+07 0.000000E+00 a 0 49 48 36 #QU 0.991 #SUP 0.99 6 7.830 111.817 2.696 3 U 3.195000E+07 0.000000E+00 a 0 49 48 111 #QU 0.765 #SUP 0.77 8 7.830 111.817 1.891 3 U 5.552000E+07 0.000000E+00 a 0 49 48 27 #QU 0.981 #SUP 0.98 9 7.830 111.817 1.762 3 U 1.659000E+07 0.000000E+00 a 0 49 48 35 #VC 0.59353 #QU 0.945 #SUP 0.98 49 48 53 #VC 0.40647 #QU 0.655 #SUP 0.98 11 7.830 111.817 4.544 3 U 1.505000E+08 0.000000E+00 a 0 49 48 25 #QU 0.760 #SUP 0.76 12 7.830 111.817 0.778 3 U 4.708000E+07 0.000000E+00 a 0 49 48 54 #QU 0.988 #SUP 0.99 13 7.830 111.817 0.561 3 U 1.100000E+08 0.000000E+00 a 0 49 48 55 #QU 0.875 #SUP 0.88 14 10.319 122.836 2.643 3 U 4.771000E+07 0.000000E+00 a 0 254 253 259 #QU 0.886 #SUP 0.89 15 10.319 122.836 2.963 3 U 3.688000E+07 0.000000E+00 a 0 254 253 41 #VC 0.35484 #QU 0.209 #SUP 1.00 254 253 247 #VC 0.64516 #QU 1.000 #SUP 1.00 16 10.319 122.836 3.129 3 U 2.931000E+07 0.000000E+00 a 0 254 253 17 #QU 0.872 #SUP 0.87 17 10.319 122.836 3.182 4 U 2.960000E+07 0.000000E+00 a 0 0 0 0 18 10.319 122.836 3.456 3 U 1.896000E+07 0.000000E+00 a 0 254 253 258 #QU 0.994 #SUP 0.99 19 10.319 122.836 4.849 3 U 8.677000E+07 0.000000E+00 a 0 254 253 245 #QU 0.838 #SUP 0.84 20 10.319 122.836 4.555 3 U 3.402000E+07 0.000000E+00 a 0 254 253 256 #QU 0.655 #SUP 0.65 23 10.319 122.836 6.830 3 U 2.871000E+07 0.000000E+00 a 0 254 253 305 #QU 0.711 #SUP 0.71 24 10.319 122.836 8.741 3 U 2.248000E+07 0.000000E+00 a 0 254 253 23 #QU 0.839 #SUP 0.84 27 8.484 117.484 2.959 3 U 1.898000E+07 0.000000E+00 a 0 243 242 247 #QU 0.997 #SUP 1.00 28 8.484 117.484 2.779 3 U 4.445000E+07 0.000000E+00 a 0 243 242 248 #QU 0.972 #SUP 0.97 29 8.484 117.484 2.058 3 U 2.233000E+07 0.000000E+00 a 0 243 242 231 #QU 0.994 #SUP 0.99 30 8.484 117.484 4.850 3 U 1.387000E+07 0.000000E+00 a 0 243 242 245 #QU 0.970 #SUP 0.97 31 8.484 117.484 4.215 3 U 1.217000E+07 0.000000E+00 a 0 243 242 229 #QU 0.806 #SUP 0.81 32 8.484 117.484 3.167 4 U 8.157000E+06 0.000000E+00 a 0 0 0 0 33 8.484 117.484 8.878 3 U 4.753000E+07 0.000000E+00 a 0 243 242 227 #QU 0.888 #SUP 0.89 34 8.363 120.513 1.786 3 U 1.016000E+08 0.000000E+00 a 0 265 264 269 #QU 0.916 #SUP 0.92 35 8.363 120.513 1.659 3 U 8.012000E+07 0.000000E+00 a 0 265 264 270 #QU 0.906 #SUP 0.91 36 8.363 120.513 1.459 3 U 2.053000E+07 0.000000E+00 a 0 265 264 273 #QU 0.997 #SUP 1.00 37 8.363 120.513 1.402 4 U 2.251000E+07 0.000000E+00 a 0 0 0 0 38 8.363 120.513 2.655 3 U 1.852000E+07 0.000000E+00 a 0 265 264 259 #QU 0.939 #SUP 0.94 39 8.363 120.513 3.464 3 U 6.577000E+07 0.000000E+00 a 0 265 264 258 #QU 0.951 #SUP 0.95 40 8.363 120.513 4.014 3 U 4.958000E+07 0.000000E+00 a 0 265 264 267 #QU 0.999 #SUP 1.00 41 8.363 120.513 4.543 3 U 1.128000E+08 0.000000E+00 a 0 265 264 256 #QU 0.913 #SUP 0.91 42 8.601 117.563 4.033 3 U 1.818000E+07 0.000000E+00 a 0 12 11 5 #QU 0.998 #SUP 1.00 43 8.601 117.563 3.975 3 U 1.543000E+07 0.000000E+00 a 0 12 11 6 #QU 1.000 #SUP 1.00 44 8.601 117.563 4.216 3 U 4.440000E+07 0.000000E+00 a 0 12 11 3 #QU 0.999 #SUP 1.00 45 8.601 117.563 3.141 3 U 1.699000E+07 0.000000E+00 a 0 12 11 17 #QU 0.806 #SUP 0.81 46 8.601 117.563 3.234 3 U 1.087000E+07 0.000000E+00 a 0 12 11 16 #QU 0.614 #SUP 0.61 47 8.601 117.563 4.954 3 U 2.787000E+07 0.000000E+00 a 0 12 11 14 #QU 1.000 #SUP 1.00 48 8.743 120.565 1.375 3 U 4.182000E+07 0.000000E+00 a 0 23 22 32 #QU 0.980 #SUP 0.98 49 8.743 120.565 1.470 3 U 7.275000E+07 0.000000E+00 a 0 23 22 31 #QU 0.971 #SUP 0.97 50 8.743 120.565 1.556 3 U 7.839000E+07 0.000000E+00 a 0 23 22 28 #QU 0.969 #SUP 0.97 52 8.743 120.565 1.890 3 U 2.469000E+07 0.000000E+00 a 0 23 22 27 #QU 0.999 #SUP 1.00 53 8.743 120.565 4.533 3 U 2.555000E+07 0.000000E+00 a 0 23 22 25 #QU 1.000 #SUP 1.00 54 8.743 120.565 4.944 3 U 1.052000E+08 0.000000E+00 a 0 23 22 14 #QU 0.816 #SUP 0.82 56 8.743 120.565 10.328 3 U 1.052000E+07 0.000000E+00 a 0 23 22 254 #QU 0.929 #SUP 0.93 58 8.743 120.565 3.119 3 U 5.365000E+07 0.000000E+00 a 0 23 22 17 #QU 0.922 #SUP 0.92 59 8.743 120.565 3.236 4 U 1.937000E+07 0.000000E+00 a 0 0 0 0 60 8.743 120.565 1.416 3 U 5.888000E+07 0.000000E+00 a 0 23 22 36 #QU 0.931 #SUP 0.93 61 7.449 112.534 8.924 3 U 1.792000E+07 0.000000E+00 a 0 116 115 106 #QU 0.999 #SUP 1.00 62 8.922 119.657 7.927 3 U 2.459000E+07 0.000000E+00 a 0 106 105 83 #QU 0.954 #SUP 0.95 63 7.160 112.534 4.541 3 U 1.132000E+07 0.000000E+00 a 0 117 115 108 #QU 0.997 #SUP 1.00 64 7.449 112.534 4.541 3 U 5.592000E+07 0.000000E+00 a 0 116 115 108 #QU 0.994 #SUP 0.99 65 8.922 119.657 4.542 3 U 4.109000E+07 0.000000E+00 a 0 106 105 108 #QU 0.994 #SUP 0.99 66 8.922 119.657 4.098 3 U 4.471000E+07 0.000000E+00 a 0 106 105 69 #QU 0.883 #SUP 0.88 67 8.922 119.657 4.198 4 U 1.376000E+07 0.000000E+00 a 0 0 0 0 68 8.922 119.657 4.644 3 U 4.624000E+07 0.000000E+00 a 0 106 105 85 #QU 0.734 #SUP 0.73 69 8.922 119.657 7.162 3 U 1.107000E+07 0.000000E+00 a 0 106 105 117 #QU 1.000 #SUP 1.00 70 8.922 119.657 7.453 3 U 3.364000E+07 0.000000E+00 a 0 106 105 116 #QU 0.988 #SUP 0.99 72 7.449 112.534 2.680 3 U 1.504000E+07 0.000000E+00 a 0 116 115 111 #QU 0.989 #SUP 0.99 73 7.449 112.534 2.761 3 U 1.714000E+07 0.000000E+00 a 0 116 115 110 #QU 1.000 #SUP 1.00 74 8.922 119.657 2.678 3 U 9.765000E+07 0.000000E+00 a 0 106 105 111 #QU 0.942 #SUP 0.94 75 8.922 119.657 2.761 3 U 9.090000E+07 0.000000E+00 a 0 106 105 110 #QU 0.972 #SUP 0.97 76 8.922 119.657 2.259 4 U 1.261000E+07 0.000000E+00 a 0 0 0 0 77 8.922 119.657 2.111 4 U 2.028000E+07 0.000000E+00 a 0 0 0 0 78 7.449 112.534 0.519 4 U 1.642000E+07 0.000000E+00 a 0 0 0 0 79 7.160 112.534 0.534 4 U 2.314000E+07 0.000000E+00 a 0 0 0 0 80 8.922 119.657 0.520 3 U 1.693000E+07 0.000000E+00 a 0 106 105 71 #QU 0.999 #SUP 1.00 81 8.665 121.824 2.127 3 U 1.596000E+08 0.000000E+00 a 0 121 120 127 #QU 0.932 #SUP 0.93 82 8.665 121.824 2.314 4 U 1.425000E+07 0.000000E+00 a 0 0 0 0 83 8.665 121.824 2.532 3 U 3.909000E+07 0.000000E+00 a 0 121 120 130 #QU 0.990 #SUP 0.99 84 8.665 121.824 2.627 3 U 5.720000E+07 0.000000E+00 a 0 121 120 129 #QU 0.955 #SUP 0.96 85 8.665 121.824 2.761 3 U 6.157000E+07 0.000000E+00 a 0 121 120 110 #QU 0.967 #SUP 0.97 86 8.665 121.824 4.540 3 U 1.846000E+08 0.000000E+00 a 0 121 120 108 #QU 0.921 #SUP 0.92 87 8.665 121.824 4.574 4 U 1.941000E+08 0.000000E+00 a 0 0 0 0 88 8.665 121.824 4.663 4 U 1.913000E+07 0.000000E+00 a 0 0 0 0 89 8.665 121.824 4.774 3 U 2.638000E+07 0.000000E+00 a 0 121 120 123 #QU 0.999 #SUP 1.00 90 8.569 117.976 4.761 3 U 7.260000E+07 0.000000E+00 a 0 137 136 123 #QU 0.752 #SUP 0.75 91 8.569 117.976 4.550 4 U 1.850000E+07 0.000000E+00 a 0 0 0 0 92 8.569 117.976 4.934 3 U 3.094000E+07 0.000000E+00 a 0 137 136 139 #QU 0.999 #SUP 1.00 93 8.569 117.976 5.602 3 U 5.739000E+07 0.000000E+00 a 0 137 136 436 #QU 0.724 #SUP 0.72 94 8.569 117.976 3.120 3 U 2.274000E+07 0.000000E+00 a 0 137 136 142 #VC 0.71293 #QU 1.000 #SUP 1.00 137 136 438 #VC 0.28707 #QU 0.325 #SUP 1.00 95 8.569 117.976 3.199 3 U 1.594000E+07 0.000000E+00 a 0 137 136 141 #QU 1.000 #SUP 1.00 96 8.569 117.976 2.532 3 U 1.682000E+07 0.000000E+00 a 0 137 136 130 #QU 0.963 #SUP 0.96 97 8.569 117.976 2.137 3 U 3.874000E+07 0.000000E+00 a 0 137 136 127 #QU 0.949 #SUP 0.95 98 8.647 122.943 1.638 3 U 8.224000E+07 0.000000E+00 a 0 148 147 152 #QU 0.855 #SUP 0.86 100 8.647 122.943 1.374 3 U 2.127000E+07 0.000000E+00 a 0 148 147 156 #VC 0.21294 #QU 0.247 #SUP 0.40 148 147 208 #VC 0.78706 #QU 0.202 #SUP 0.40 101 8.647 122.943 3.120 3 U 1.694000E+07 0.000000E+00 a 0 148 147 142 #QU 0.999 #SUP 1.00 102 8.649 122.943 3.199 3 U 2.682000E+07 0.000000E+00 a 0 148 147 141 #QU 1.000 #SUP 1.00 103 8.647 122.943 4.368 3 U 2.305000E+07 0.000000E+00 a 0 148 147 150 #QU 0.999 #SUP 1.00 104 8.647 122.943 4.935 3 U 7.476000E+07 0.000000E+00 a 0 148 147 139 #QU 0.980 #SUP 0.98 108 9.114 132.259 1.612 3 U 1.446000E+07 0.000000E+00 a 0 174 173 153 #VC 0.57143 #QU 0.999 #SUP 1.00 174 173 162 #VC 0.42857 #QU 0.510 #SUP 1.00 109 9.114 132.259 1.637 3 U 1.145000E+07 0.000000E+00 a 0 174 173 152 #QU 0.999 #SUP 1.00 110 9.114 132.259 2.810 3 U 4.727000E+07 0.000000E+00 a 0 174 173 179 #QU 0.712 #SUP 0.71 111 9.114 132.259 2.977 3 U 5.194000E+07 0.000000E+00 a 0 174 173 178 #QU 0.977 #SUP 0.98 112 9.114 132.259 3.821 3 U 2.104000E+07 0.000000E+00 a 0 174 173 176 #QU 0.994 #SUP 0.99 113 9.114 132.259 4.365 3 U 9.585000E+07 0.000000E+00 a 0 174 173 150 #QU 0.986 #SUP 0.99 114 9.114 132.259 6.954 3 U 8.310000E+06 0.000000E+00 a 0 174 173 181 #QU 0.614 #SUP 0.61 115 8.647 122.943 1.612 3 U 9.380000E+07 0.000000E+00 a 0 148 147 153 #QU 0.943 #SUP 0.94 116 8.099 126.953 2.679 3 U 2.722000E+07 0.000000E+00 a 0 557 556 562 #QU 1.000 #SUP 1.00 117 8.099 126.953 2.780 3 U 1.596000E+07 0.000000E+00 a 0 557 556 561 #QU 0.999 #SUP 1.00 118 8.099 126.953 4.149 3 U 9.510000E+07 0.000000E+00 a 0 557 556 538 #QU 0.900 #SUP 0.90 119 8.099 126.953 4.404 3 U 4.221000E+07 0.000000E+00 a 0 557 556 559 #QU 1.000 #SUP 1.00 120 7.544 112.870 6.844 3 U 6.587000E+08 0.000000E+00 a 0 567 566 568 #QU 1.000 #SUP 1.00 121 6.843 112.870 7.548 3 U 6.402000E+08 0.000000E+00 a 0 568 566 567 #QU 0.997 #SUP 1.00 126 8.099 126.953 0.937 3 U 1.461000E+07 0.000000E+00 a 0 557 556 541 #QU 0.734 #SUP 0.73 128 8.164 122.737 9.536 4 U 4.806000E+06 0.000000E+00 a 0 0 0 0 129 8.164 122.737 4.695 3 U 8.100000E+07 0.000000E+00 a 0 536 535 521 #QU 0.780 #SUP 0.78 130 8.164 122.737 4.146 3 U 3.353000E+07 0.000000E+00 a 0 536 535 538 #QU 0.997 #SUP 1.00 131 8.164 122.737 3.111 3 U 2.344000E+07 0.000000E+00 a 0 536 535 524 #QU 0.988 #SUP 0.99 132 8.164 122.737 3.254 3 U 1.925000E+07 0.000000E+00 a 0 536 535 523 #QU 0.609 #SUP 0.61 133 8.164 122.737 1.829 3 U 4.912000E+07 0.000000E+00 a 0 536 535 540 #QU 0.972 #SUP 0.97 134 8.164 122.737 1.449 3 U 2.309000E+07 0.000000E+00 a 0 536 535 547 #QU 0.991 #SUP 0.99 135 8.164 122.737 1.163 3 U 2.934000E+07 0.000000E+00 a 0 536 535 548 #QU 0.978 #SUP 0.98 136 8.164 122.737 0.920 3 U 2.244000E+07 0.000000E+00 a 0 536 535 541 #QU 1.000 #SUP 1.00 140 8.576 119.209 4.618 3 U 6.738000E+07 0.000000E+00 a 0 519 518 497 #QU 0.999 #SUP 1.00 141 8.576 119.209 4.685 3 U 3.992000E+07 0.000000E+00 a 0 519 518 521 #QU 1.000 #SUP 1.00 142 8.622 119.888 5.131 3 U 1.977000E+07 0.000000E+00 a 0 458 457 460 #QU 0.994 #SUP 0.99 143 9.410 117.823 5.122 3 U 8.641000E+07 0.000000E+00 a 0 469 468 460 #QU 0.980 #SUP 0.98 144 8.225 118.848 4.621 3 U 1.102000E+08 0.000000E+00 a 0 495 494 471 #VC 0.49712 #QU 0.921 #SUP 1.00 495 494 497 #VC 0.50288 #QU 1.000 #SUP 1.00 145 8.576 119.209 2.955 3 U 1.501000E+07 0.000000E+00 a 0 519 518 500 #QU 0.614 #SUP 0.61 146 8.576 119.209 3.110 3 U 5.151000E+07 0.000000E+00 a 0 519 518 499 #VC 0.35302 #QU 0.350 #SUP 0.90 519 518 524 #VC 0.64698 #QU 0.850 #SUP 0.90 147 8.576 119.209 3.231 3 U 3.633000E+07 0.000000E+00 a 0 519 518 523 #QU 0.950 #SUP 0.95 148 8.576 119.209 7.284 4 U 1.273000E+07 0.000000E+00 a 0 0 0 0 149 8.225 118.848 8.576 3 U 2.621000E+07 0.000000E+00 a 0 495 494 519 #QU 0.997 #SUP 1.00 150 8.576 119.209 8.186 4 U 2.014000E+07 0.000000E+00 a 0 0 0 0 151 8.164 122.737 8.577 3 U 1.700000E+07 0.000000E+00 a 0 536 535 519 #VC 0.77463 #QU 1.000 #SUP 1.00 536 535 533 #VC 0.22537 #QU 0.231 #SUP 1.00 152 9.410 117.823 4.617 3 U 1.721000E+07 0.000000E+00 a 0 469 468 471 #QU 1.000 #SUP 1.00 153 8.225 118.848 3.123 3 U 4.881000E+07 0.000000E+00 a 0 495 494 499 #QU 0.979 #SUP 0.98 154 8.225 118.848 2.973 3 U 1.001000E+08 0.000000E+00 a 0 495 494 500 #QU 0.928 #SUP 0.93 155 8.225 118.848 2.242 3 U 5.955000E+07 0.000000E+00 a 0 495 494 473 #QU 0.963 #SUP 0.96 156 8.225 118.848 2.087 3 U 6.176000E+07 0.000000E+00 a 0 495 494 474 #QU 0.664 #SUP 0.66 157 8.225 118.848 1.933 4 U 7.322000E+06 0.000000E+00 a 0 0 0 0 158 8.225 118.848 1.761 4 U 1.902000E+07 0.000000E+00 a 0 0 0 0 159 9.410 117.823 2.116 3 U 3.043000E+07 0.000000E+00 a 0 469 468 463 #VC 0.46815 #QU 0.701 #SUP 0.95 469 468 474 #VC 0.53185 #QU 0.839 #SUP 0.95 160 9.410 117.823 1.942 3 U 5.788000E+06 0.000000E+00 a 0 469 468 483 #QU 0.771 #SUP 0.77 161 9.410 117.823 1.790 3 U 2.601000E+07 0.000000E+00 a 0 469 468 477 #QU 0.940 #SUP 0.94 162 9.410 117.823 2.260 3 U 1.599000E+07 0.000000E+00 a 0 469 468 462 #VC 0.46899 #QU 0.614 #SUP 0.88 469 468 473 #VC 0.53101 #QU 0.695 #SUP 0.88 163 9.410 117.823 1.734 3 U 3.030000E+07 0.000000E+00 a 0 469 468 478 #QU 0.839 #SUP 0.84 164 8.622 119.888 2.234 3 U 2.471000E+07 0.000000E+00 a 0 458 457 462 #QU 0.970 #SUP 0.97 165 8.622 119.888 2.098 3 U 5.694000E+07 0.000000E+00 a 0 458 457 463 #QU 0.732 #SUP 0.73 166 8.622 119.888 2.831 3 U 7.308000E+07 0.000000E+00 a 0 458 457 439 #QU 0.923 #SUP 0.92 167 8.622 119.888 3.131 3 U 3.762000E+07 0.000000E+00 a 0 458 457 438 #QU 0.981 #SUP 0.98 168 8.622 119.888 3.023 4 U 1.212000E+07 0.000000E+00 a 0 0 0 0 170 8.622 119.888 5.601 3 U 9.666000E+07 0.000000E+00 a 0 458 457 436 #QU 0.900 #SUP 0.90 171 6.705 112.468 2.830 3 U 1.140000E+07 0.000000E+00 a 0 434 433 439 #QU 1.000 #SUP 1.00 172 6.705 112.468 3.136 3 U 8.810000E+06 0.000000E+00 a 0 434 433 438 #QU 0.989 #SUP 0.99 173 6.705 112.468 3.970 3 U 7.751000E+07 0.000000E+00 a 0 434 433 356 #QU 0.402 #SUP 0.40 174 7.908 105.419 3.964 3 U 1.913000E+08 0.000000E+00 a 0 427 426 356 #VC 0.41232 #QU 0.200 #SUP 0.72 427 426 431 #VC 0.58768 #QU 0.655 #SUP 0.72 175 7.908 105.419 4.156 3 U 1.820000E+07 0.000000E+00 a 0 427 426 417 #QU 0.994 #SUP 0.99 176 6.705 112.468 5.611 3 U 2.291000E+07 0.000000E+00 a 0 434 433 436 #QU 0.997 #SUP 1.00 178 7.908 105.419 7.330 3 U 7.019000E+07 0.000000E+00 a 0 427 426 415 #QU 0.931 #SUP 0.93 179 7.908 105.419 6.715 3 U 3.802000E+07 0.000000E+00 a 0 427 426 434 #QU 0.848 #SUP 0.85 180 10.327 128.913 6.803 4 U 1.736000E+07 0.000000E+00 a 0 0 0 0 181 10.327 128.899 7.304 3 U 4.033000E+07 0.000000E+00 a 0 451 446 454 #QU 0.997 #SUP 1.00 182 10.327 128.913 7.136 3 U 7.034000E+07 0.000000E+00 a 0 451 446 447 #QU 0.997 #SUP 1.00 183 6.705 112.468 7.904 3 U 3.124000E+07 0.000000E+00 a 0 434 433 427 #QU 0.971 #SUP 0.97 184 10.327 128.913 1.944 3 U 1.813000E+07 0.000000E+00 a 0 451 446 483 #QU 0.303 #SUP 0.30 185 10.327 128.913 1.752 4 U 1.493000E+07 0.000000E+00 a 0 0 0 0 #QU 0.182 186 10.327 128.913 0.830 3 U 1.212000E+07 0.000000E+00 a 0 451 446 420 #QU 0.397 #SUP 0.40 187 10.327 128.913 2.165 4 U 1.387000E+07 0.000000E+00 a 0 0 0 0 188 6.705 112.468 1.268 3 U 1.606000E+07 0.000000E+00 a 0 434 433 419 #QU 0.728 #SUP 0.73 189 6.705 112.468 7.134 3 U 6.665000E+06 0.000000E+00 a 0 434 433 447 #QU 0.771 #SUP 0.77 190 8.310 117.166 6.932 3 U 1.174000E+07 0.000000E+00 a 0 198 197 181 #QU 0.997 #SUP 1.00 191 8.310 117.166 7.618 3 U 3.681000E+07 0.000000E+00 a 0 198 197 205 #QU 0.960 #SUP 0.96 192 7.611 122.014 8.319 3 U 7.945000E+07 0.000000E+00 a 0 205 204 198 #QU 0.748 #SUP 0.75 193 8.310 117.166 3.818 3 U 7.930000E+07 0.000000E+00 a 0 198 197 176 #QU 1.000 #SUP 1.00 194 8.310 117.166 3.305 3 U 5.182000E+07 0.000000E+00 a 0 198 197 200 #QU 0.997 #SUP 1.00 195 8.310 117.166 4.078 4 U 2.344000E+07 0.000000E+00 a 0 0 0 0 196 8.310 117.166 2.980 3 U 1.046000E+07 0.000000E+00 a 0 198 197 178 #QU 0.997 #SUP 1.00 198 7.611 122.014 4.522 3 U 2.853000E+07 0.000000E+00 a 0 205 204 207 #QU 0.980 #SUP 0.98 199 7.611 122.014 3.303 3 U 1.423000E+07 0.000000E+00 a 0 205 204 200 #QU 0.988 #SUP 0.99 200 7.611 122.014 4.062 3 U 1.531000E+07 0.000000E+00 a 0 205 204 201 #QU 0.895 #SUP 0.89 201 7.611 122.014 3.809 3 U 1.027000E+07 0.000000E+00 a 0 205 204 176 #QU 0.953 #SUP 0.95 203 7.611 122.014 1.627 3 U 1.306000E+07 0.000000E+00 a 0 205 204 153 #QU 0.202 #SUP 0.20 204 7.611 122.014 1.381 3 U 9.129000E+07 0.000000E+00 a 0 205 204 208 #QU 0.997 #SUP 1.00 208 8.330 119.935 2.267 4 U 1.328000E+07 0.000000E+00 a 0 0 0 0 209 8.330 119.935 2.489 3 U 4.232000E+07 0.000000E+00 a 0 215 214 220 #QU 0.967 #SUP 0.97 210 8.330 119.935 2.922 3 U 3.536000E+07 0.000000E+00 a 0 215 214 219 #QU 0.958 #SUP 0.96 211 8.330 119.935 4.661 3 U 9.973000E+07 0.000000E+00 a 0 215 214 217 #QU 0.970 #SUP 0.97 212 8.330 119.935 4.525 3 U 4.410000E+07 0.000000E+00 a 0 215 214 207 #QU 0.939 #SUP 0.94 213 8.330 119.935 7.612 4 U 6.156000E+07 0.000000E+00 a 0 0 0 0 214 8.330 119.935 8.880 3 U 3.611000E+07 0.000000E+00 a 0 215 214 227 #QU 0.887 #SUP 0.89 215 8.888 115.561 8.333 3 U 2.369000E+07 0.000000E+00 a 0 227 226 215 #QU 0.991 #SUP 0.99 216 8.888 115.561 2.002 3 U 2.869000E+07 0.000000E+00 a 0 227 226 232 #QU 0.999 #SUP 1.00 217 8.888 115.561 2.056 3 U 4.839000E+07 0.000000E+00 a 0 227 226 231 #QU 0.992 #SUP 0.99 218 8.888 115.561 2.152 3 U 3.041000E+07 0.000000E+00 a 0 227 226 236 #QU 0.918 #SUP 0.92 219 8.888 115.561 2.305 3 U 3.792000E+07 0.000000E+00 a 0 227 226 235 #QU 0.650 #SUP 0.65 220 8.888 115.561 4.238 3 U 2.175000E+07 0.000000E+00 a 0 227 226 229 #QU 0.939 #SUP 0.94 221 8.888 115.561 4.665 3 U 2.984000E+07 0.000000E+00 a 0 227 226 217 #QU 0.895 #SUP 0.90 224 8.244 123.264 3.231 3 U 1.038000E+07 0.000000E+00 a 0 351 350 344 #QU 1.000 #SUP 1.00 225 8.953 124.342 0.810 3 U 3.057000E+07 0.000000E+00 a 0 340 339 327 #VC 0.52278 #QU 0.978 #SUP 1.00 340 339 328 #VC 0.47722 #QU 0.893 #SUP 1.00 226 8.953 124.342 1.966 3 U 4.225000E+07 0.000000E+00 a 0 340 339 326 #QU 0.936 #SUP 0.94 227 8.953 124.342 3.218 3 U 4.500000E+07 0.000000E+00 a 0 340 339 344 #QU 0.825 #SUP 0.83 228 8.953 124.342 3.007 3 U 6.012000E+07 0.000000E+00 a 0 340 339 345 #QU 0.908 #SUP 0.91 229 8.244 123.264 3.953 3 U 1.446000E+08 0.000000E+00 a 0 351 350 356 #QU 0.865 #SUP 0.86 230 8.244 123.264 3.995 3 U 1.433000E+08 0.000000E+00 a 0 351 350 355 #QU 0.824 #SUP 0.82 231 8.244 123.264 4.497 3 U 3.433000E+07 0.000000E+00 a 0 351 350 353 #QU 1.000 #SUP 1.00 232 8.244 123.264 4.805 3 U 6.071000E+07 0.000000E+00 a 0 351 350 342 #QU 0.957 #SUP 0.96 233 8.244 123.264 4.669 4 U 1.891000E+07 0.000000E+00 a 0 0 0 0 234 8.244 123.264 4.929 4 U 9.075000E+06 0.000000E+00 a 0 0 0 0 235 8.244 123.264 5.116 3 U 1.252000E+07 0.000000E+00 a 0 351 350 460 #QU 0.380 #SUP 0.38 236 8.244 123.264 6.705 3 U 1.587000E+07 0.000000E+00 a 0 351 350 434 #QU 0.908 #SUP 0.91 237 8.244 123.264 1.951 3 U 1.187000E+07 0.000000E+00 a 0 351 350 483 #QU 0.837 #SUP 0.84 238 8.953 124.342 4.799 3 U 2.262000E+07 0.000000E+00 a 0 340 339 342 #QU 1.000 #SUP 1.00 239 8.953 124.342 4.610 3 U 1.229000E+08 0.000000E+00 a 0 340 339 324 #QU 0.727 #SUP 0.73 240 8.953 124.342 8.701 4 U 2.064000E+07 0.000000E+00 a 0 0 0 0 241 8.109 119.386 8.597 3 U 8.799000E+07 0.000000E+00 a 0 298 297 291 #QU 0.890 #SUP 0.89 242 8.596 113.521 8.111 3 U 4.913000E+07 0.000000E+00 a 0 291 290 298 #QU 0.999 #SUP 1.00 243 8.724 115.264 9.407 3 U 3.672000E+07 0.000000E+00 a 0 322 321 469 #QU 0.924 #SUP 0.92 244 8.109 119.386 2.863 3 U 6.666000E+07 0.000000E+00 a 0 298 297 302 #QU 0.903 #SUP 0.90 245 8.109 119.386 3.005 3 U 2.150000E+07 0.000000E+00 a 0 298 297 303 #QU 1.000 #SUP 1.00 246 8.109 119.386 3.411 3 U 2.293000E+07 0.000000E+00 a 0 298 297 294 #QU 1.000 #SUP 1.00 247 8.109 119.386 4.006 3 U 5.507000E+07 0.000000E+00 a 0 298 297 267 #VC 0.51410 #QU 0.782 #SUP 0.97 298 297 293 #VC 0.48590 #QU 0.868 #SUP 0.97 248 8.109 119.386 5.284 3 U 3.523000E+07 0.000000E+00 a 0 298 297 300 #QU 1.000 #SUP 1.00 249 8.109 119.386 6.838 3 U 1.930000E+07 0.000000E+00 a 0 298 297 305 #QU 0.994 #SUP 0.99 250 8.724 115.264 8.086 4 U 1.049000E+07 0.000000E+00 a 0 0 0 0 251 8.724 115.264 4.594 3 U 4.689000E+07 0.000000E+00 a 0 322 321 324 #QU 0.999 #SUP 1.00 252 8.724 115.264 1.964 3 U 2.349000E+07 0.000000E+00 a 0 322 321 326 #QU 0.999 #SUP 1.00 253 8.724 115.264 2.863 3 U 3.166000E+07 0.000000E+00 a 0 322 321 302 #QU 0.996 #SUP 1.00 254 8.724 115.264 3.002 3 U 7.127000E+07 0.000000E+00 a 0 322 321 303 #QU 0.923 #SUP 0.92 255 8.724 115.264 0.797 3 U 8.886000E+07 0.000000E+00 a 0 322 321 327 #VC 0.39911 #QU 0.521 #SUP 0.82 322 321 328 #VC 0.60089 #QU 0.618 #SUP 0.82 257 8.724 115.264 5.287 3 U 9.923000E+07 0.000000E+00 a 0 322 321 300 #QU 0.944 #SUP 0.94 258 8.724 115.264 5.164 4 U 1.451000E+07 0.000000E+00 a 0 0 0 0 260 8.596 113.521 4.011 3 U 1.945000E+08 0.000000E+00 a 0 291 290 267 #VC 0.58731 #QU 0.973 #SUP 0.99 291 290 293 #VC 0.41269 #QU 0.675 #SUP 0.99 261 8.596 113.521 3.410 3 U 6.862000E+07 0.000000E+00 a 0 291 290 294 #QU 0.999 #SUP 1.00 262 8.596 113.521 1.447 3 U 1.866000E+07 0.000000E+00 a 0 291 290 273 #QU 0.910 #SUP 0.91 263 8.596 113.521 1.661 3 U 1.232000E+07 0.000000E+00 a 0 291 290 270 #VC 0.57143 #QU 0.999 #SUP 1.00 291 290 279 #VC 0.42857 #QU 0.733 #SUP 1.00 264 8.776 132.721 1.385 3 U 3.014000E+07 0.000000E+00 a 0 362 361 366 #QU 0.992 #SUP 0.99 265 8.776 132.721 1.001 3 U 3.804000E+07 0.000000E+00 a 0 362 361 367 #VC 0.53390 #QU 0.982 #SUP 1.00 362 361 370 #VC 0.46610 #QU 0.794 #SUP 1.00 266 8.776 132.721 3.513 3 U 1.624000E+07 0.000000E+00 a 0 362 361 364 #QU 0.999 #SUP 1.00 267 8.776 132.721 4.491 3 U 6.120000E+07 0.000000E+00 a 0 362 361 353 #QU 0.966 #SUP 0.97 268 8.776 132.721 8.043 3 U 1.325000E+07 0.000000E+00 a 0 362 361 388 #QU 1.000 #SUP 1.00 269 8.044 116.349 8.776 3 U 5.302000E+07 0.000000E+00 a 0 388 387 362 #QU 0.794 #SUP 0.79 270 8.042 116.349 7.329 3 U 3.721000E+07 0.000000E+00 a 0 388 387 415 #QU 0.987 #SUP 0.99 271 8.042 116.349 1.462 4 U 1.038000E+08 0.000000E+00 a 0 0 0 0 272 8.042 116.349 0.999 3 U 2.791000E+07 0.000000E+00 a 0 388 387 367 #VC 0.59085 #QU 0.992 #SUP 1.00 388 387 370 #VC 0.40915 #QU 0.625 #SUP 1.00 273 8.043 116.349 3.513 3 U 1.140000E+07 0.000000E+00 a 0 388 387 364 #QU 0.999 #SUP 1.00 274 8.043 116.351 3.869 3 U 5.100000E+07 0.000000E+00 a 0 388 387 390 #QU 0.999 #SUP 1.00 275 8.043 116.349 1.386 3 U 1.094000E+08 0.000000E+00 a 0 388 387 366 #VC 0.76968 #QU 0.991 #SUP 0.99 388 387 397 #VC 0.23032 #QU 0.294 #SUP 0.99 276 8.043 116.349 1.652 3 U 9.559000E+07 0.000000E+00 a 0 388 387 393 #QU 0.796 #SUP 0.80 279 7.324 113.295 0.815 3 U 1.734000E+07 0.000000E+00 a 0 415 414 420 #QU 0.997 #SUP 1.00 280 7.324 113.295 1.254 3 U 5.081000E+07 0.000000E+00 a 0 415 414 419 #QU 0.878 #SUP 0.88 281 7.324 113.295 1.435 3 U 5.066000E+07 0.000000E+00 a 0 415 414 392 #QU 0.880 #SUP 0.88 282 7.324 113.295 1.660 3 U 1.726000E+07 0.000000E+00 a 0 415 414 393 #QU 0.999 #SUP 1.00 283 7.908 105.419 0.815 3 U 1.082000E+07 0.000000E+00 a 0 427 426 420 #QU 0.997 #SUP 1.00 284 7.908 105.419 1.252 3 U 2.114000E+07 0.000000E+00 a 0 427 426 419 #QU 0.934 #SUP 0.93 286 7.324 113.295 3.870 3 U 1.629000E+07 0.000000E+00 a 0 415 414 390 #QU 1.000 #SUP 1.00 287 7.324 113.295 3.989 4 U 3.024000E+07 0.000000E+00 a 0 0 0 0 #QU 0.035 288 7.324 113.295 4.164 3 U 2.532000E+07 0.000000E+00 a 0 415 414 417 #QU 0.994 #SUP 0.99 289 7.324 113.295 7.900 3 U 6.334000E+07 0.000000E+00 a 0 415 414 427 #QU 0.937 #SUP 0.94 290 7.324 113.295 8.043 3 U 4.696000E+07 0.000000E+00 a 0 415 414 388 #QU 0.962 #SUP 0.96 293 7.919 130.001 4.088 3 U 1.598000E+07 0.000000E+00 a 0 83 82 69 #QU 1.000 #SUP 1.00 294 7.919 130.001 4.633 3 U 2.290000E+07 0.000000E+00 a 0 83 82 85 #QU 0.989 #SUP 0.99 295 7.919 130.001 2.281 3 U 5.250000E+07 0.000000E+00 a 0 83 82 87 #QU 0.984 #SUP 0.98 296 7.919 130.001 2.198 3 U 6.486000E+07 0.000000E+00 a 0 83 82 88 #QU 0.968 #SUP 0.97 297 7.919 130.001 0.530 3 U 1.093000E+07 0.000000E+00 a 0 83 82 71 #QU 0.895 #SUP 0.90 298 8.665 121.824 2.681 3 U 6.296000E+07 0.000000E+00 a 0 121 120 111 #QU 0.987 #SUP 0.99 299 7.919 130.001 8.927 3 U 2.362000E+07 0.000000E+00 a 0 83 82 106 #QU 0.988 #SUP 0.99 300 8.888 115.561 8.488 3 U 3.554000E+07 0.000000E+00 a 0 227 226 243 #QU 0.983 #SUP 0.98 301 8.330 119.935 4.793 4 U 1.127000E+07 0.000000E+00 a 0 0 0 0 302 8.665 121.824 1.647 4 U 6.166000E+06 0.000000E+00 a 0 0 0 0 303 8.665 121.824 1.876 3 U 7.191000E+06 0.000000E+00 a 0 121 120 27 #QU 0.714 #SUP 0.71 304 8.484 117.484 2.005 3 U 1.676000E+07 0.000000E+00 a 0 243 242 232 #QU 1.000 #SUP 1.00 305 8.109 119.386 1.657 3 U 8.200000E+06 0.000000E+00 a 0 298 297 270 #QU 0.958 #SUP 0.96 306 8.099 126.953 1.839 3 U 2.214000E+07 0.000000E+00 a 0 557 556 540 #QU 0.994 #SUP 0.99 308 8.225 118.848 0.377 4 U 1.457000E+07 0.000000E+00 a 0 0 0 0 309 8.225 118.848 7.316 3 U 5.201000E+07 0.000000E+00 a 0 495 494 502 #QU 0.949 #SUP 0.95 310 9.410 117.828 8.724 3 U 2.965000E+07 0.000000E+00 a 0 469 468 322 #QU 0.999 #SUP 1.00 311 8.225 118.848 8.382 4 U 1.908000E+07 0.000000E+00 a 0 0 0 0 312 6.705 112.468 8.232 3 U 9.864000E+06 0.000000E+00 a 0 434 433 351 #QU 0.853 #SUP 0.85 313 8.330 119.935 1.382 3 U 6.625000E+07 0.000000E+00 a 0 215 214 208 #QU 0.875 #SUP 0.87 318 10.319 122.836 2.781 3 U 1.576000E+07 0.000000E+00 a 0 254 253 248 #QU 0.990 #SUP 0.99 329 9.410 117.823 0.818 3 U 1.268000E+07 0.000000E+00 a 0 469 468 327 #VC 0.56769 #QU 0.578 #SUP 0.76 469 468 328 #VC 0.43231 #QU 0.439 #SUP 0.76 334 8.099 126.953 8.899 4 U 1.448000E+07 0.000000E+00 a 0 0 0 0 335 7.160 112.534 7.448 3 U 3.983000E+08 0.000000E+00 a 0 117 115 116 #QU 1.000 #SUP 1.00 336 7.449 112.534 7.157 3 U 3.894000E+08 0.000000E+00 a 0 116 115 117 #QU 0.994 #SUP 0.99 337 8.565 117.976 2.310 4 U 3.644000E+06 0.000000E+00 a 0 0 0 0 338 8.665 121.824 3.118 3 U 6.923000E+06 0.000000E+00 a 0 121 120 438 #QU 0.707 #SUP 0.71 339 7.830 111.817 0.517 4 U 1.161000E+08 0.000000E+00 a 0 0 0 0 341 8.922 119.657 0.563 3 U 1.125000E+07 0.000000E+00 a 0 106 105 55 #QU 0.576 #SUP 0.58 342 7.449 112.534 0.562 3 U 1.269000E+07 0.000000E+00 a 0 116 115 55 #QU 1.000 #SUP 1.00 343 8.596 113.521 8.365 3 U 3.790000E+07 0.000000E+00 a 0 291 290 265 #QU 0.999 #SUP 1.00 ; 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 HN . 'not observed' 6.943 ppm . . . 8.226 . . 31062 3 2 . . C 13 N . 'not observed' 35.004 ppm . . . 118.563 . . 31062 3 3 . . H 1 H . 'not observed' 12.001 ppm . . . 4.755 . . 31062 3 stop_ save_