data_30420 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30420 _Entry.Title ; Structure of a new ShKT peptide from the sea anemone Oulactis sp: OspTx2a-p2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-02-28 _Entry.Accession_date 2018-02-28 _Entry.Last_release_date 2018-03-27 _Entry.Original_release_date 2018-03-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30420 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 P. Sunanda P. . . . 30420 2 B. Krishnarjuna B. . . . 30420 3 R. Norton R. S. . . 30420 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'OspTx2a; cysteine-rich peptide; NMR spectroscopy; structure; isomers; KV channel' . 30420 TOXIN . 30420 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30420 spectral_peak_list 1 30420 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 38 30420 '1H chemical shifts' 224 30420 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 . . 2019-03-01 . original BMRB . 30420 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6CKF . 30420 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30420 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structure of a new ShKT peptide from the sea anemone Oulactis sp: OspTx2a-p2 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 P. Sunanda P. . . . 30420 1 2 B. Krishnarjuna B. . . . 30420 1 3 R. Norton R. S. . . 30420 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30420 _Assembly.ID 1 _Assembly.Name OspTx2a-p2 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30420 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 36 36 SG . . . . . . . . . . . . 30420 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 30420 1 3 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . . . 30420 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30420 _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 ; ACKDVFPAATCRHAKSVGNC SSEKYKRNCAITCGAC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method nat _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3801.426 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 30420 1 2 . CYS . 30420 1 3 . LYS . 30420 1 4 . ASP . 30420 1 5 . VAL . 30420 1 6 . PHE . 30420 1 7 . PRO . 30420 1 8 . ALA . 30420 1 9 . ALA . 30420 1 10 . THR . 30420 1 11 . CYS . 30420 1 12 . ARG . 30420 1 13 . HIS . 30420 1 14 . ALA . 30420 1 15 . LYS . 30420 1 16 . SER . 30420 1 17 . VAL . 30420 1 18 . GLY . 30420 1 19 . ASN . 30420 1 20 . CYS . 30420 1 21 . SER . 30420 1 22 . SER . 30420 1 23 . GLU . 30420 1 24 . LYS . 30420 1 25 . TYR . 30420 1 26 . LYS . 30420 1 27 . ARG . 30420 1 28 . ASN . 30420 1 29 . CYS . 30420 1 30 . ALA . 30420 1 31 . ILE . 30420 1 32 . THR . 30420 1 33 . CYS . 30420 1 34 . GLY . 30420 1 35 . ALA . 30420 1 36 . CYS . 30420 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 . ALA 1 1 30420 1 . CYS 2 2 30420 1 . LYS 3 3 30420 1 . ASP 4 4 30420 1 . VAL 5 5 30420 1 . PHE 6 6 30420 1 . PRO 7 7 30420 1 . ALA 8 8 30420 1 . ALA 9 9 30420 1 . THR 10 10 30420 1 . CYS 11 11 30420 1 . ARG 12 12 30420 1 . HIS 13 13 30420 1 . ALA 14 14 30420 1 . LYS 15 15 30420 1 . SER 16 16 30420 1 . VAL 17 17 30420 1 . GLY 18 18 30420 1 . ASN 19 19 30420 1 . CYS 20 20 30420 1 . SER 21 21 30420 1 . SER 22 22 30420 1 . GLU 23 23 30420 1 . LYS 24 24 30420 1 . TYR 25 25 30420 1 . LYS 26 26 30420 1 . ARG 27 27 30420 1 . ASN 28 28 30420 1 . CYS 29 29 30420 1 . ALA 30 30 30420 1 . ILE 31 31 30420 1 . THR 32 32 30420 1 . CYS 33 33 30420 1 . GLY 34 34 30420 1 . ALA 35 35 30420 1 . CYS 36 36 30420 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 30420 _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 . 308031 organism . Oulactis Oulactis . . Eukaryota Metazoa Oulactis . . . . . . . . . . . . . . 30420 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 30420 _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 . na . . . . . . . . . . . . . . . . 30420 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30420 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM OspTx2a-p2, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 OspTx2a-p2 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 30420 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 30420 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5 . pH 30420 1 pressure 1 . atm 30420 1 temperature 293 . K 30420 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30420 _Software.ID 1 _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' . . 30420 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30420 1 processing 30420 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30420 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30420 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30420 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30420 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30420 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30420 3 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 30420 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 30420 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 600 . . . 30420 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 30420 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30420 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30420 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30420 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30420 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30420 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30420 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 30420 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 dioxane 'methylene protons' . . . . ppm 3.75 external direct 1 . . . . . 30420 1 N 15 dioxane 'methylene protons' . . . . ppm 3.75 na indirect 0.101329118 . . . . . 30420 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 30420 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' . . . 30420 1 2 '2D 1H-1H TOCSY' . . . 30420 1 3 '2D DQF-COSY' . . . 30420 1 4 '2D 1H-1H NOESY' . . . 30420 1 5 '2D 1H-15N HSQC' . . . 30420 1 6 '2D 1H-13C HSQC' . . . 30420 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.067 0.000 . 1 . . . . A 1 ALA HA . 30420 1 2 . 1 1 1 1 ALA HB1 H 1 1.468 0.000 . 1 . . . . A 1 ALA HB1 . 30420 1 3 . 1 1 1 1 ALA HB2 H 1 1.468 0.000 . 1 . . . . A 1 ALA HB2 . 30420 1 4 . 1 1 1 1 ALA HB3 H 1 1.468 0.000 . 1 . . . . A 1 ALA HB3 . 30420 1 5 . 1 1 2 2 CYS H H 1 8.838 0.001 . 1 . . . . A 2 CYS H . 30420 1 6 . 1 1 2 2 CYS HA H 1 4.701 0.000 . 1 . . . . A 2 CYS HA . 30420 1 7 . 1 1 2 2 CYS HB2 H 1 2.991 0.001 . 1 . . . . A 2 CYS HB2 . 30420 1 8 . 1 1 2 2 CYS HB3 H 1 2.991 0.001 . 1 . . . . A 2 CYS HB3 . 30420 1 9 . 1 1 2 2 CYS N N 15 121.512 0.000 . 1 . . . . A 2 CYS N . 30420 1 10 . 1 1 3 3 LYS H H 1 8.339 0.002 . 1 . . . . A 3 LYS H . 30420 1 11 . 1 1 3 3 LYS HA H 1 4.615 0.000 . 1 . . . . A 3 LYS HA . 30420 1 12 . 1 1 3 3 LYS HB2 H 1 1.794 0.000 . 1 . . . . A 3 LYS HB2 . 30420 1 13 . 1 1 3 3 LYS HB3 H 1 1.794 0.000 . 1 . . . . A 3 LYS HB3 . 30420 1 14 . 1 1 3 3 LYS HG2 H 1 1.397 0.000 . 2 . . . . A 3 LYS HG2 . 30420 1 15 . 1 1 3 3 LYS HG3 H 1 1.189 0.000 . 2 . . . . A 3 LYS HG3 . 30420 1 16 . 1 1 3 3 LYS HD2 H 1 1.673 0.000 . 1 . . . . A 3 LYS HD2 . 30420 1 17 . 1 1 3 3 LYS HD3 H 1 1.673 0.000 . 1 . . . . A 3 LYS HD3 . 30420 1 18 . 1 1 3 3 LYS HE2 H 1 2.950 0.000 . 1 . . . . A 3 LYS HE2 . 30420 1 19 . 1 1 3 3 LYS HE3 H 1 2.950 0.000 . 1 . . . . A 3 LYS HE3 . 30420 1 20 . 1 1 3 3 LYS N N 15 124.124 0.000 . 1 . . . . A 3 LYS N . 30420 1 21 . 1 1 4 4 ASP H H 1 8.848 0.001 . 1 . . . . A 4 ASP H . 30420 1 22 . 1 1 4 4 ASP HA H 1 4.777 0.001 . 1 . . . . A 4 ASP HA . 30420 1 23 . 1 1 4 4 ASP HB2 H 1 2.720 0.000 . 1 . . . . A 4 ASP HB2 . 30420 1 24 . 1 1 4 4 ASP HB3 H 1 3.108 0.000 . 1 . . . . A 4 ASP HB3 . 30420 1 25 . 1 1 4 4 ASP N N 15 123.376 0.000 . 1 . . . . A 4 ASP N . 30420 1 26 . 1 1 5 5 VAL H H 1 8.246 0.001 . 1 . . . . A 5 VAL H . 30420 1 27 . 1 1 5 5 VAL HA H 1 3.958 0.000 . 1 . . . . A 5 VAL HA . 30420 1 28 . 1 1 5 5 VAL HB H 1 2.055 0.001 . 1 . . . . A 5 VAL HB . 30420 1 29 . 1 1 5 5 VAL HG11 H 1 1.057 0.001 . 2 . . . . A 5 VAL HG11 . 30420 1 30 . 1 1 5 5 VAL HG12 H 1 1.057 0.001 . 2 . . . . A 5 VAL HG12 . 30420 1 31 . 1 1 5 5 VAL HG13 H 1 1.057 0.001 . 2 . . . . A 5 VAL HG13 . 30420 1 32 . 1 1 5 5 VAL HG21 H 1 0.999 0.001 . 2 . . . . A 5 VAL HG21 . 30420 1 33 . 1 1 5 5 VAL HG22 H 1 0.999 0.001 . 2 . . . . A 5 VAL HG22 . 30420 1 34 . 1 1 5 5 VAL HG23 H 1 0.999 0.001 . 2 . . . . A 5 VAL HG23 . 30420 1 35 . 1 1 5 5 VAL N N 15 126.118 0.000 . 1 . . . . A 5 VAL N . 30420 1 36 . 1 1 6 6 PHE H H 1 8.077 0.001 . 1 . . . . A 6 PHE H . 30420 1 37 . 1 1 6 6 PHE HA H 1 5.229 0.002 . 1 . . . . A 6 PHE HA . 30420 1 38 . 1 1 6 6 PHE HB2 H 1 3.283 0.002 . 1 . . . . A 6 PHE HB2 . 30420 1 39 . 1 1 6 6 PHE HB3 H 1 3.166 0.002 . 1 . . . . A 6 PHE HB3 . 30420 1 40 . 1 1 6 6 PHE HD1 H 1 7.238 0.001 . 1 . . . . A 6 PHE HD1 . 30420 1 41 . 1 1 6 6 PHE HD2 H 1 7.238 0.001 . 1 . . . . A 6 PHE HD2 . 30420 1 42 . 1 1 6 6 PHE HE1 H 1 7.063 0.001 . 1 . . . . A 6 PHE HE1 . 30420 1 43 . 1 1 6 6 PHE HE2 H 1 7.063 0.001 . 1 . . . . A 6 PHE HE2 . 30420 1 44 . 1 1 6 6 PHE N N 15 119.327 0.000 . 1 . . . . A 6 PHE N . 30420 1 45 . 1 1 7 7 PRO HA H 1 4.520 0.001 . 1 . . . . A 7 PRO HA . 30420 1 46 . 1 1 7 7 PRO HB2 H 1 2.564 0.001 . 2 . . . . A 7 PRO HB2 . 30420 1 47 . 1 1 7 7 PRO HB3 H 1 1.979 0.001 . 2 . . . . A 7 PRO HB3 . 30420 1 48 . 1 1 7 7 PRO HG2 H 1 2.135 0.001 . 1 . . . . A 7 PRO HG2 . 30420 1 49 . 1 1 7 7 PRO HG3 H 1 2.135 0.001 . 1 . . . . A 7 PRO HG3 . 30420 1 50 . 1 1 7 7 PRO HD2 H 1 4.033 0.001 . 2 . . . . A 7 PRO HD2 . 30420 1 51 . 1 1 7 7 PRO HD3 H 1 3.493 0.002 . 2 . . . . A 7 PRO HD3 . 30420 1 52 . 1 1 8 8 ALA H H 1 8.717 0.000 . 1 . . . . A 8 ALA H . 30420 1 53 . 1 1 8 8 ALA HA H 1 4.236 0.001 . 1 . . . . A 8 ALA HA . 30420 1 54 . 1 1 8 8 ALA HB1 H 1 1.482 0.001 . 1 . . . . A 8 ALA HB1 . 30420 1 55 . 1 1 8 8 ALA HB2 H 1 1.482 0.001 . 1 . . . . A 8 ALA HB2 . 30420 1 56 . 1 1 8 8 ALA HB3 H 1 1.482 0.001 . 1 . . . . A 8 ALA HB3 . 30420 1 57 . 1 1 8 8 ALA N N 15 126.807 0.000 . 1 . . . . A 8 ALA N . 30420 1 58 . 1 1 9 9 ALA H H 1 9.170 0.001 . 1 . . . . A 9 ALA H . 30420 1 59 . 1 1 9 9 ALA HA H 1 4.078 0.000 . 1 . . . . A 9 ALA HA . 30420 1 60 . 1 1 9 9 ALA HB1 H 1 1.463 0.001 . 1 . . . . A 9 ALA HB1 . 30420 1 61 . 1 1 9 9 ALA HB2 H 1 1.463 0.001 . 1 . . . . A 9 ALA HB2 . 30420 1 62 . 1 1 9 9 ALA HB3 H 1 1.463 0.001 . 1 . . . . A 9 ALA HB3 . 30420 1 63 . 1 1 9 9 ALA N N 15 118.081 0.000 . 1 . . . . A 9 ALA N . 30420 1 64 . 1 1 10 10 THR H H 1 7.223 0.002 . 1 . . . . A 10 THR H . 30420 1 65 . 1 1 10 10 THR HA H 1 4.084 0.000 . 1 . . . . A 10 THR HA . 30420 1 66 . 1 1 10 10 THR HB H 1 4.431 0.002 . 1 . . . . A 10 THR HB . 30420 1 67 . 1 1 10 10 THR HG21 H 1 1.280 0.001 . 1 . . . . A 10 THR HG21 . 30420 1 68 . 1 1 10 10 THR HG22 H 1 1.280 0.001 . 1 . . . . A 10 THR HG22 . 30420 1 69 . 1 1 10 10 THR HG23 H 1 1.280 0.001 . 1 . . . . A 10 THR HG23 . 30420 1 70 . 1 1 10 10 THR N N 15 115.857 0.000 . 1 . . . . A 10 THR N . 30420 1 71 . 1 1 11 11 CYS H H 1 8.417 0.001 . 1 . . . . A 11 CYS H . 30420 1 72 . 1 1 11 11 CYS HA H 1 4.782 0.001 . 1 . . . . A 11 CYS HA . 30420 1 73 . 1 1 11 11 CYS HB2 H 1 2.923 0.003 . 1 . . . . A 11 CYS HB2 . 30420 1 74 . 1 1 11 11 CYS HB3 H 1 2.923 0.003 . 1 . . . . A 11 CYS HB3 . 30420 1 75 . 1 1 11 11 CYS N N 15 121.782 0.000 . 1 . . . . A 11 CYS N . 30420 1 76 . 1 1 12 12 ARG H H 1 9.274 0.002 . 1 . . . . A 12 ARG H . 30420 1 77 . 1 1 12 12 ARG HA H 1 3.900 0.000 . 1 . . . . A 12 ARG HA . 30420 1 78 . 1 1 12 12 ARG HB2 H 1 1.941 0.000 . 1 . . . . A 12 ARG HB2 . 30420 1 79 . 1 1 12 12 ARG HB3 H 1 1.941 0.000 . 1 . . . . A 12 ARG HB3 . 30420 1 80 . 1 1 12 12 ARG HG2 H 1 1.623 0.000 . 2 . . . . A 12 ARG HG2 . 30420 1 81 . 1 1 12 12 ARG HG3 H 1 1.890 0.000 . 2 . . . . A 12 ARG HG3 . 30420 1 82 . 1 1 12 12 ARG HD2 H 1 3.161 0.000 . 2 . . . . A 12 ARG HD2 . 30420 1 83 . 1 1 12 12 ARG HD3 H 1 3.263 0.000 . 2 . . . . A 12 ARG HD3 . 30420 1 84 . 1 1 12 12 ARG HE H 1 7.342 0.002 . 1 . . . . A 12 ARG HE . 30420 1 85 . 1 1 12 12 ARG N N 15 121.548 0.000 . 1 . . . . A 12 ARG N . 30420 1 86 . 1 1 12 12 ARG NE N 15 84.2 0.000 . 1 . . . . A 12 ARG NE . 30420 1 87 . 1 1 13 13 HIS H H 1 7.810 0.002 . 1 . . . . A 13 HIS H . 30420 1 88 . 1 1 13 13 HIS HA H 1 4.325 0.001 . 1 . . . . A 13 HIS HA . 30420 1 89 . 1 1 13 13 HIS HB2 H 1 3.358 0.001 . 1 . . . . A 13 HIS HB2 . 30420 1 90 . 1 1 13 13 HIS HB3 H 1 3.358 0.001 . 1 . . . . A 13 HIS HB3 . 30420 1 91 . 1 1 13 13 HIS HD2 H 1 7.310 0.002 . 1 . . . . A 13 HIS HD2 . 30420 1 92 . 1 1 13 13 HIS HE1 H 1 8.539 0.000 . 1 . . . . A 13 HIS HE1 . 30420 1 93 . 1 1 13 13 HIS N N 15 118.389 0.000 . 1 . . . . A 13 HIS N . 30420 1 94 . 1 1 14 14 ALA H H 1 8.043 0.001 . 1 . . . . A 14 ALA H . 30420 1 95 . 1 1 14 14 ALA HA H 1 3.747 0.001 . 1 . . . . A 14 ALA HA . 30420 1 96 . 1 1 14 14 ALA HB1 H 1 0.846 0.001 . 1 . . . . A 14 ALA HB1 . 30420 1 97 . 1 1 14 14 ALA HB2 H 1 0.846 0.001 . 1 . . . . A 14 ALA HB2 . 30420 1 98 . 1 1 14 14 ALA HB3 H 1 0.846 0.001 . 1 . . . . A 14 ALA HB3 . 30420 1 99 . 1 1 14 14 ALA N N 15 121.489 0.000 . 1 . . . . A 14 ALA N . 30420 1 100 . 1 1 15 15 LYS H H 1 8.052 0.001 . 1 . . . . A 15 LYS H . 30420 1 101 . 1 1 15 15 LYS HA H 1 4.121 0.001 . 1 . . . . A 15 LYS HA . 30420 1 102 . 1 1 15 15 LYS HB2 H 1 1.927 0.000 . 1 . . . . A 15 LYS HB2 . 30420 1 103 . 1 1 15 15 LYS HB3 H 1 1.927 0.000 . 1 . . . . A 15 LYS HB3 . 30420 1 104 . 1 1 15 15 LYS HG2 H 1 1.586 0.000 . 2 . . . . A 15 LYS HG2 . 30420 1 105 . 1 1 15 15 LYS HG3 H 1 1.367 0.006 . 2 . . . . A 15 LYS HG3 . 30420 1 106 . 1 1 15 15 LYS HD2 H 1 1.717 0.000 . 2 . . . . A 15 LYS HD2 . 30420 1 107 . 1 1 15 15 LYS HD3 H 1 1.612 0.000 . 2 . . . . A 15 LYS HD3 . 30420 1 108 . 1 1 15 15 LYS HE2 H 1 3.004 0.001 . 1 . . . . A 15 LYS HE2 . 30420 1 109 . 1 1 15 15 LYS HE3 H 1 3.004 0.001 . 1 . . . . A 15 LYS HE3 . 30420 1 110 . 1 1 15 15 LYS HZ1 H 1 7.598 0.000 . 1 . . . . A 15 LYS HZ1 . 30420 1 111 . 1 1 15 15 LYS HZ2 H 1 7.598 0.000 . 1 . . . . A 15 LYS HZ2 . 30420 1 112 . 1 1 15 15 LYS HZ3 H 1 7.598 0.000 . 1 . . . . A 15 LYS HZ3 . 30420 1 113 . 1 1 15 15 LYS N N 15 117.542 0.000 . 1 . . . . A 15 LYS N . 30420 1 114 . 1 1 16 16 SER H H 1 7.910 0.002 . 1 . . . . A 16 SER H . 30420 1 115 . 1 1 16 16 SER HA H 1 4.208 0.000 . 1 . . . . A 16 SER HA . 30420 1 116 . 1 1 16 16 SER HB2 H 1 3.979 0.000 . 1 . . . . A 16 SER HB2 . 30420 1 117 . 1 1 16 16 SER HB3 H 1 3.979 0.000 . 1 . . . . A 16 SER HB3 . 30420 1 118 . 1 1 16 16 SER N N 15 116.252 0.000 . 1 . . . . A 16 SER N . 30420 1 119 . 1 1 17 17 VAL H H 1 7.308 0.002 . 1 . . . . A 17 VAL H . 30420 1 120 . 1 1 17 17 VAL HA H 1 4.497 0.001 . 1 . . . . A 17 VAL HA . 30420 1 121 . 1 1 17 17 VAL HB H 1 2.375 0.001 . 1 . . . . A 17 VAL HB . 30420 1 122 . 1 1 17 17 VAL HG11 H 1 0.615 0.001 . 2 . . . . A 17 VAL HG11 . 30420 1 123 . 1 1 17 17 VAL HG12 H 1 0.615 0.001 . 2 . . . . A 17 VAL HG12 . 30420 1 124 . 1 1 17 17 VAL HG13 H 1 0.615 0.001 . 2 . . . . A 17 VAL HG13 . 30420 1 125 . 1 1 17 17 VAL HG21 H 1 0.662 0.001 . 2 . . . . A 17 VAL HG21 . 30420 1 126 . 1 1 17 17 VAL HG22 H 1 0.662 0.001 . 2 . . . . A 17 VAL HG22 . 30420 1 127 . 1 1 17 17 VAL HG23 H 1 0.662 0.001 . 2 . . . . A 17 VAL HG23 . 30420 1 128 . 1 1 17 17 VAL N N 15 111.067 0.000 . 1 . . . . A 17 VAL N . 30420 1 129 . 1 1 18 18 GLY H H 1 7.412 0.002 . 1 . . . . A 18 GLY H . 30420 1 130 . 1 1 18 18 GLY HA2 H 1 4.306 0.001 . 2 . . . . A 18 GLY HA2 . 30420 1 131 . 1 1 18 18 GLY HA3 H 1 3.993 0.001 . 2 . . . . A 18 GLY HA3 . 30420 1 132 . 1 1 18 18 GLY N N 15 107.862 0.000 . 1 . . . . A 18 GLY N . 30420 1 133 . 1 1 19 19 ASN H H 1 8.199 0.002 . 1 . . . . A 19 ASN H . 30420 1 134 . 1 1 19 19 ASN HA H 1 5.034 0.001 . 1 . . . . A 19 ASN HA . 30420 1 135 . 1 1 19 19 ASN HB2 H 1 2.108 0.001 . 1 . . . . A 19 ASN HB2 . 30420 1 136 . 1 1 19 19 ASN HB3 H 1 2.815 0.001 . 1 . . . . A 19 ASN HB3 . 30420 1 137 . 1 1 19 19 ASN HD21 H 1 6.948 0.002 . 1 . . . . A 19 ASN HD21 . 30420 1 138 . 1 1 19 19 ASN HD22 H 1 7.044 0.001 . 1 . . . . A 19 ASN HD22 . 30420 1 139 . 1 1 19 19 ASN N N 15 116.561 0.000 . 1 . . . . A 19 ASN N . 30420 1 140 . 1 1 19 19 ASN ND2 N 15 110.212 0.002 . 1 . . . . A 19 ASN ND2 . 30420 1 141 . 1 1 20 20 CYS H H 1 8.596 0.001 . 1 . . . . A 20 CYS H . 30420 1 142 . 1 1 20 20 CYS HA H 1 4.544 0.000 . 1 . . . . A 20 CYS HA . 30420 1 143 . 1 1 20 20 CYS HB2 H 1 3.157 0.000 . 1 . . . . A 20 CYS HB2 . 30420 1 144 . 1 1 20 20 CYS HB3 H 1 3.075 0.000 . 1 . . . . A 20 CYS HB3 . 30420 1 145 . 1 1 20 20 CYS N N 15 117.445 0.000 . 1 . . . . A 20 CYS N . 30420 1 146 . 1 1 21 21 SER H H 1 7.570 0.001 . 1 . . . . A 21 SER H . 30420 1 147 . 1 1 21 21 SER HA H 1 4.350 0.001 . 1 . . . . A 21 SER HA . 30420 1 148 . 1 1 21 21 SER HB2 H 1 4.042 0.000 . 2 . . . . A 21 SER HB2 . 30420 1 149 . 1 1 21 21 SER HB3 H 1 3.917 0.000 . 2 . . . . A 21 SER HB3 . 30420 1 150 . 1 1 21 21 SER N N 15 110.829 0.000 . 1 . . . . A 21 SER N . 30420 1 151 . 1 1 22 22 SER H H 1 7.804 0.001 . 1 . . . . A 22 SER H . 30420 1 152 . 1 1 22 22 SER HA H 1 4.682 0.001 . 1 . . . . A 22 SER HA . 30420 1 153 . 1 1 22 22 SER HB2 H 1 4.269 0.001 . 1 . . . . A 22 SER HB2 . 30420 1 154 . 1 1 22 22 SER HB3 H 1 4.269 0.001 . 1 . . . . A 22 SER HB3 . 30420 1 155 . 1 1 22 22 SER N N 15 118.168 0.000 . 1 . . . . A 22 SER N . 30420 1 156 . 1 1 23 23 GLU H H 1 9.182 0.001 . 1 . . . . A 23 GLU H . 30420 1 157 . 1 1 23 23 GLU HA H 1 3.906 0.001 . 1 . . . . A 23 GLU HA . 30420 1 158 . 1 1 23 23 GLU HB2 H 1 2.004 0.000 . 2 . . . . A 23 GLU HB2 . 30420 1 159 . 1 1 23 23 GLU HB3 H 1 2.111 0.000 . 2 . . . . A 23 GLU HB3 . 30420 1 160 . 1 1 23 23 GLU HG2 H 1 2.321 0.002 . 1 . . . . A 23 GLU HG2 . 30420 1 161 . 1 1 23 23 GLU HG3 H 1 2.321 0.002 . 1 . . . . A 23 GLU HG3 . 30420 1 162 . 1 1 23 23 GLU N N 15 127.772 0.000 . 1 . . . . A 23 GLU N . 30420 1 163 . 1 1 24 24 LYS H H 1 8.372 0.000 . 1 . . . . A 24 LYS H . 30420 1 164 . 1 1 24 24 LYS HA H 1 3.836 0.001 . 1 . . . . A 24 LYS HA . 30420 1 165 . 1 1 24 24 LYS HB2 H 1 1.813 0.001 . 2 . . . . A 24 LYS HB2 . 30420 1 166 . 1 1 24 24 LYS HB3 H 1 1.327 0.002 . 2 . . . . A 24 LYS HB3 . 30420 1 167 . 1 1 24 24 LYS HG2 H 1 1.104 0.001 . 2 . . . . A 24 LYS HG2 . 30420 1 168 . 1 1 24 24 LYS HG3 H 1 0.477 0.002 . 2 . . . . A 24 LYS HG3 . 30420 1 169 . 1 1 24 24 LYS HD2 H 1 1.561 0.000 . 1 . . . . A 24 LYS HD2 . 30420 1 170 . 1 1 24 24 LYS HD3 H 1 1.561 0.001 . 1 . . . . A 24 LYS HD3 . 30420 1 171 . 1 1 24 24 LYS HE2 H 1 2.873 0.000 . 2 . . . . A 24 LYS HE2 . 30420 1 172 . 1 1 24 24 LYS HE3 H 1 2.809 0.000 . 2 . . . . A 24 LYS HE3 . 30420 1 173 . 1 1 24 24 LYS N N 15 116.967 0.000 . 1 . . . . A 24 LYS N . 30420 1 174 . 1 1 25 25 TYR H H 1 7.133 0.002 . 1 . . . . A 25 TYR H . 30420 1 175 . 1 1 25 25 TYR HA H 1 4.071 0.001 . 1 . . . . A 25 TYR HA . 30420 1 176 . 1 1 25 25 TYR HB2 H 1 3.094 0.001 . 1 . . . . A 25 TYR HB2 . 30420 1 177 . 1 1 25 25 TYR HB3 H 1 2.946 0.001 . 1 . . . . A 25 TYR HB3 . 30420 1 178 . 1 1 25 25 TYR HD1 H 1 7.247 0.000 . 1 . . . . A 25 TYR HD1 . 30420 1 179 . 1 1 25 25 TYR HD2 H 1 7.247 0.000 . 1 . . . . A 25 TYR HD2 . 30420 1 180 . 1 1 25 25 TYR HE1 H 1 6.876 0.002 . 1 . . . . A 25 TYR HE1 . 30420 1 181 . 1 1 25 25 TYR HE2 H 1 6.876 0.002 . 1 . . . . A 25 TYR HE2 . 30420 1 182 . 1 1 25 25 TYR N N 15 116.390 0.000 . 1 . . . . A 25 TYR N . 30420 1 183 . 1 1 26 26 LYS H H 1 8.396 0.000 . 1 . . . . A 26 LYS H . 30420 1 184 . 1 1 26 26 LYS HA H 1 3.680 0.001 . 1 . . . . A 26 LYS HA . 30420 1 185 . 1 1 26 26 LYS HB2 H 1 1.825 0.000 . 2 . . . . A 26 LYS HB2 . 30420 1 186 . 1 1 26 26 LYS HB3 H 1 1.674 0.000 . 2 . . . . A 26 LYS HB3 . 30420 1 187 . 1 1 26 26 LYS HG2 H 1 1.301 0.001 . 1 . . . . A 26 LYS HG2 . 30420 1 188 . 1 1 26 26 LYS HG3 H 1 1.301 0.001 . 1 . . . . A 26 LYS HG3 . 30420 1 189 . 1 1 26 26 LYS HD2 H 1 1.578 0.000 . 1 . . . . A 26 LYS HD2 . 30420 1 190 . 1 1 26 26 LYS HD3 H 1 1.578 0.000 . 1 . . . . A 26 LYS HD3 . 30420 1 191 . 1 1 26 26 LYS HE2 H 1 2.910 0.002 . 1 . . . . A 26 LYS HE2 . 30420 1 192 . 1 1 26 26 LYS HE3 H 1 2.910 0.002 . 1 . . . . A 26 LYS HE3 . 30420 1 193 . 1 1 26 26 LYS N N 15 122.952 0.000 . 1 . . . . A 26 LYS N . 30420 1 194 . 1 1 27 27 ARG H H 1 7.711 0.001 . 1 . . . . A 27 ARG H . 30420 1 195 . 1 1 27 27 ARG HA H 1 4.133 0.000 . 1 . . . . A 27 ARG HA . 30420 1 196 . 1 1 27 27 ARG HB2 H 1 1.732 0.000 . 2 . . . . A 27 ARG HB2 . 30420 1 197 . 1 1 27 27 ARG HB3 H 1 1.661 0.000 . 2 . . . . A 27 ARG HB3 . 30420 1 198 . 1 1 27 27 ARG HG2 H 1 1.639 0.000 . 2 . . . . A 27 ARG HG2 . 30420 1 199 . 1 1 27 27 ARG HG3 H 1 1.520 0.000 . 2 . . . . A 27 ARG HG3 . 30420 1 200 . 1 1 27 27 ARG HD2 H 1 3.101 0.000 . 1 . . . . A 27 ARG HD2 . 30420 1 201 . 1 1 27 27 ARG HD3 H 1 3.100 0.001 . 1 . . . . A 27 ARG HD3 . 30420 1 202 . 1 1 27 27 ARG HE H 1 7.496 0.001 . 1 . . . . A 27 ARG HE . 30420 1 203 . 1 1 27 27 ARG N N 15 111.907 0.000 . 1 . . . . A 27 ARG N . 30420 1 204 . 1 1 27 27 ARG NE N 15 84.8 0.000 . 1 . . . . A 27 ARG NE . 30420 1 205 . 1 1 28 28 ASN H H 1 7.155 0.003 . 1 . . . . A 28 ASN H . 30420 1 206 . 1 1 28 28 ASN HA H 1 4.551 0.001 . 1 . . . . A 28 ASN HA . 30420 1 207 . 1 1 28 28 ASN HB2 H 1 1.561 0.001 . 1 . . . . A 28 ASN HB2 . 30420 1 208 . 1 1 28 28 ASN HB3 H 1 0.863 0.001 . 1 . . . . A 28 ASN HB3 . 30420 1 209 . 1 1 28 28 ASN HD21 H 1 6.970 0.001 . 1 . . . . A 28 ASN HD21 . 30420 1 210 . 1 1 28 28 ASN HD22 H 1 7.149 0.001 . 1 . . . . A 28 ASN HD22 . 30420 1 211 . 1 1 28 28 ASN N N 15 113.566 0.000 . 1 . . . . A 28 ASN N . 30420 1 212 . 1 1 28 28 ASN ND2 N 15 115.418 0.002 . 1 . . . . A 28 ASN ND2 . 30420 1 213 . 1 1 29 29 CYS H H 1 8.136 0.002 . 1 . . . . A 29 CYS H . 30420 1 214 . 1 1 29 29 CYS HA H 1 5.283 0.002 . 1 . . . . A 29 CYS HA . 30420 1 215 . 1 1 29 29 CYS HB2 H 1 3.394 0.001 . 1 . . . . A 29 CYS HB2 . 30420 1 216 . 1 1 29 29 CYS HB3 H 1 3.182 0.001 . 1 . . . . A 29 CYS HB3 . 30420 1 217 . 1 1 29 29 CYS N N 15 123.561 0.000 . 1 . . . . A 29 CYS N . 30420 1 218 . 1 1 30 30 ALA H H 1 9.155 0.002 . 1 . . . . A 30 ALA H . 30420 1 219 . 1 1 30 30 ALA HA H 1 4.019 0.000 . 1 . . . . A 30 ALA HA . 30420 1 220 . 1 1 30 30 ALA HB1 H 1 1.493 0.001 . 1 . . . . A 30 ALA HB1 . 30420 1 221 . 1 1 30 30 ALA HB2 H 1 1.493 0.001 . 1 . . . . A 30 ALA HB2 . 30420 1 222 . 1 1 30 30 ALA HB3 H 1 1.493 0.001 . 1 . . . . A 30 ALA HB3 . 30420 1 223 . 1 1 30 30 ALA N N 15 123.513 0.000 . 1 . . . . A 30 ALA N . 30420 1 224 . 1 1 31 31 ILE H H 1 7.749 0.001 . 1 . . . . A 31 ILE H . 30420 1 225 . 1 1 31 31 ILE HA H 1 4.085 0.000 . 1 . . . . A 31 ILE HA . 30420 1 226 . 1 1 31 31 ILE HB H 1 1.806 0.001 . 1 . . . . A 31 ILE HB . 30420 1 227 . 1 1 31 31 ILE HG12 H 1 1.415 0.000 . 2 . . . . A 31 ILE HG12 . 30420 1 228 . 1 1 31 31 ILE HG13 H 1 1.119 0.003 . 2 . . . . A 31 ILE HG13 . 30420 1 229 . 1 1 31 31 ILE HG21 H 1 0.848 0.001 . 1 . . . . A 31 ILE HG21 . 30420 1 230 . 1 1 31 31 ILE HG22 H 1 0.848 0.001 . 1 . . . . A 31 ILE HG22 . 30420 1 231 . 1 1 31 31 ILE HG23 H 1 0.848 0.001 . 1 . . . . A 31 ILE HG23 . 30420 1 232 . 1 1 31 31 ILE HD11 H 1 0.798 0.002 . 1 . . . . A 31 ILE HD11 . 30420 1 233 . 1 1 31 31 ILE HD12 H 1 0.798 0.002 . 1 . . . . A 31 ILE HD12 . 30420 1 234 . 1 1 31 31 ILE HD13 H 1 0.798 0.002 . 1 . . . . A 31 ILE HD13 . 30420 1 235 . 1 1 31 31 ILE N N 15 115.078 0.000 . 1 . . . . A 31 ILE N . 30420 1 236 . 1 1 32 32 THR H H 1 9.922 0.001 . 1 . . . . A 32 THR H . 30420 1 237 . 1 1 32 32 THR HA H 1 3.795 0.001 . 1 . . . . A 32 THR HA . 30420 1 238 . 1 1 32 32 THR HB H 1 3.991 0.000 . 1 . . . . A 32 THR HB . 30420 1 239 . 1 1 32 32 THR HG21 H 1 1.052 0.002 . 1 . . . . A 32 THR HG21 . 30420 1 240 . 1 1 32 32 THR HG22 H 1 1.052 0.002 . 1 . . . . A 32 THR HG22 . 30420 1 241 . 1 1 32 32 THR HG23 H 1 1.052 0.002 . 1 . . . . A 32 THR HG23 . 30420 1 242 . 1 1 32 32 THR N N 15 125.063 0.000 . 1 . . . . A 32 THR N . 30420 1 243 . 1 1 33 33 CYS H H 1 9.191 0.001 . 1 . . . . A 33 CYS H . 30420 1 244 . 1 1 33 33 CYS HA H 1 4.853 0.003 . 1 . . . . A 33 CYS HA . 30420 1 245 . 1 1 33 33 CYS HB2 H 1 2.862 0.001 . 1 . . . . A 33 CYS HB2 . 30420 1 246 . 1 1 33 33 CYS HB3 H 1 3.298 0.002 . 1 . . . . A 33 CYS HB3 . 30420 1 247 . 1 1 33 33 CYS N N 15 113.570 0.000 . 1 . . . . A 33 CYS N . 30420 1 248 . 1 1 34 34 GLY H H 1 7.716 0.002 . 1 . . . . A 34 GLY H . 30420 1 249 . 1 1 34 34 GLY HA2 H 1 4.005 0.000 . 1 . . . . A 34 GLY HA2 . 30420 1 250 . 1 1 34 34 GLY HA3 H 1 4.005 0.000 . 1 . . . . A 34 GLY HA3 . 30420 1 251 . 1 1 34 34 GLY N N 15 110.701 0.000 . 1 . . . . A 34 GLY N . 30420 1 252 . 1 1 35 35 ALA H H 1 8.821 0.001 . 1 . . . . A 35 ALA H . 30420 1 253 . 1 1 35 35 ALA HA H 1 4.529 0.000 . 1 . . . . A 35 ALA HA . 30420 1 254 . 1 1 35 35 ALA HB1 H 1 1.448 0.001 . 1 . . . . A 35 ALA HB1 . 30420 1 255 . 1 1 35 35 ALA HB2 H 1 1.448 0.001 . 1 . . . . A 35 ALA HB2 . 30420 1 256 . 1 1 35 35 ALA HB3 H 1 1.448 0.001 . 1 . . . . A 35 ALA HB3 . 30420 1 257 . 1 1 35 35 ALA N N 15 123.990 0.000 . 1 . . . . A 35 ALA N . 30420 1 258 . 1 1 36 36 CYS H H 1 7.774 0.002 . 1 . . . . A 36 CYS H . 30420 1 259 . 1 1 36 36 CYS HA H 1 4.373 0.000 . 1 . . . . A 36 CYS HA . 30420 1 260 . 1 1 36 36 CYS HB2 H 1 3.070 0.000 . 1 . . . . A 36 CYS HB2 . 30420 1 261 . 1 1 36 36 CYS HB3 H 1 3.225 0.000 . 1 . . . . A 36 CYS HB3 . 30420 1 262 . 1 1 36 36 CYS N N 15 119.195 0.000 . 1 . . . . A 36 CYS N . 30420 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 30420 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H # INAME 2 h 1 3.795 9.922 1 T 2.701e+06 0.00e+00 a 0 504 502 0 2 3.991 9.922 1 T 6.470e+06 0.00e+00 a 0 506 502 0 3 1.053 9.922 1 T 1.199e+06 0.00e+00 a 0 507 502 0 4 3.795 3.991 1 T 5.774e+06 0.00e+00 a 0 504 506 0 5 1.053 3.991 1 T 4.965e+06 0.00e+00 a 0 507 506 0 6 1.053 3.795 1 T 5.509e+06 0.00e+00 a 0 507 504 0 7 4.855 9.191 1 T 1.554e+06 0.00e+00 a 0 518 516 0 8 3.991 9.192 1 T 3.686e+06 0.00e+00 a 0 506 516 0 9 3.795 9.192 1 T 8.685e+05 0.00e+00 a 0 504 516 0 10 1.052 9.192 1 T 1.190e+06 0.00e+00 a 0 507 516 0 11 2.861 9.192 1 T 6.015e+06 0.00e+00 a 0 520 516 0 12 3.299 9.192 1 T 2.080e+06 0.00e+00 a 0 521 516 0 15 4.855 3.299 1 T 7.994e+05 0.00e+00 a 0 518 521 0 16 4.855 2.862 1 T 7.991e+05 0.00e+00 a 0 518 520 0 17 4.852 7.716 1 T 6.982e+05 0.00e+00 a 0 518 527 0 20 4.005 7.716 1 T 7.858e+06 0.00e+00 a 0 531 527 0 22 4.005 8.821 1 T 3.559e+06 0.00e+00 a 0 531 534 0 23 8.821 7.715 1 T 3.796e+06 0.00e+00 a 0 534 527 0 24 9.923 9.192 1 T 3.115e+06 0.00e+00 a 0 502 516 0 25 9.191 7.716 1 T 3.080e+06 0.00e+00 a 0 516 527 0 26 9.923 7.716 1 T 7.188e+05 0.00e+00 a 0 502 527 0 27 4.529 8.822 1 T 2.588e+06 0.00e+00 a 0 536 534 0 28 1.447 8.822 1 T 6.225e+06 0.00e+00 a 0 537 534 0 29 4.529 1.447 1 T 7.271e+06 0.00e+00 a 0 536 537 0 30 4.373 7.774 1 T 4.701e+06 0.00e+00 a 0 546 544 0 31 4.528 7.774 1 T 2.073e+06 0.00e+00 a 0 536 544 0 33 3.070 7.772 1 T 2.120e+06 0.00e+00 a 0 548 544 0 34 3.225 7.772 1 T 1.434e+06 0.00e+00 a 0 549 544 0 35 8.822 7.771 1 T 3.513e+06 0.00e+00 a 0 534 544 0 37 4.085 7.749 1 T 1.695e+06 0.00e+00 a 0 483 481 0 38 9.922 7.749 1 T 5.583e+06 0.00e+00 a 0 502 481 0 39 1.805 7.749 1 T 5.106e+06 0.00e+00 a 0 485 481 0 40 1.805 9.922 1 T 4.172e+06 0.00e+00 a 0 485 502 0 41 4.019 9.156 1 T 3.777e+06 0.00e+00 a 0 473 471 0 42 1.492 9.155 1 T 1.149e+07 0.00e+00 a 0 474 471 0 43 4.019 7.750 1 T 1.472e+06 0.00e+00 a 0 473 481 0 44 1.492 7.748 1 T 2.236e+06 0.00e+00 a 0 474 481 0 45 7.749 9.156 1 T 2.532e+06 0.00e+00 a 0 481 471 0 47 5.282 8.135 1 T 1.832e+06 0.00e+00 a 0 462 460 0 48 5.282 9.156 1 T 3.551e+06 0.00e+00 a 0 462 471 0 49 8.134 9.155 1 T 2.900e+06 0.00e+00 a 0 460 471 0 52 3.393 8.136 1 T 2.283e+06 0.00e+00 a 0 464 460 0 53 3.183 8.136 1 T 8.662e+05 0.00e+00 a 0 465 460 0 54 5.282 3.394 1 T 1.380e+06 0.00e+00 a 0 462 464 0 55 5.282 3.183 1 T 1.858e+06 0.00e+00 a 0 462 465 0 56 4.551 8.135 1 T 7.458e+05 0.00e+00 a 0 447 460 0 57 4.551 7.155 1 T 2.384e+06 0.00e+00 a 0 447 445 0 61 8.134 7.154 1 T 5.216e+06 0.00e+00 a 0 460 445 0 62 1.562 7.155 1 T 9.865e+06 0.00e+00 a 0 449 445 0 63 0.864 7.155 1 T 3.753e+06 0.00e+00 a 0 450 445 0 64 1.562 8.135 1 T 7.239e+05 0.00e+00 a 0 449 460 0 65 0.864 8.135 1 T 4.556e+05 0.00e+00 a 0 450 460 0 66 4.551 1.561 1 T 1.430e+06 0.00e+00 a 0 447 449 0 67 4.551 0.864 1 T 1.403e+06 0.00e+00 a 0 447 450 0 70 4.133 7.711 1 T 3.550e+06 0.00e+00 a 0 420 418 0 71 7.711 7.155 1 T 4.241e+06 0.00e+00 a 0 418 445 0 72 4.132 7.153 1 T 1.251e+06 0.00e+00 a 0 420 445 0 73 3.101 7.711 1 T 5.845e+05 0.00e+00 a 0 432 418 0 74 4.132 7.496 1 T 1.772e+05 0.00e+00 a 0 420 434 0 75 3.101 7.496 1 T 1.736e+06 0.00e+00 a 0 432 434 0 76 1.732 7.711 1 T 5.467e+06 0.00e+00 a 0 422 418 0 77 1.732 7.497 1 T 3.500e+05 0.00e+00 a 0 422 434 0 78 1.661 7.496 1 T 7.184e+05 0.00e+00 a 0 423 434 0 79 1.639 7.496 1 T 6.737e+05 0.00e+00 a 0 426 434 0 80 1.661 7.711 1 T 7.163e+06 0.00e+00 a 0 423 418 0 81 1.639 7.711 1 T 6.649e+06 0.00e+00 a 0 426 418 0 82 1.520 7.497 1 T 3.267e+05 0.00e+00 a 0 427 434 0 83 1.520 7.710 1 T 1.942e+06 0.00e+00 a 0 427 418 0 84 4.133 3.101 1 T 7.548e+05 0.00e+00 a 0 420 432 0 85 4.133 1.732 1 T 1.458e+06 0.00e+00 a 0 420 422 0 86 4.133 1.661 1 T 2.708e+06 0.00e+00 a 0 420 423 0 87 4.132 1.639 1 T 3.431e+06 0.00e+00 a 0 420 426 0 88 4.132 1.519 1 T 1.589e+06 0.00e+00 a 0 420 427 0 89 3.681 8.396 1 T 2.824e+06 0.00e+00 a 0 394 392 0 91 3.679 7.711 1 T 9.229e+05 0.00e+00 a 0 394 418 0 92 8.396 7.710 1 T 4.524e+06 0.00e+00 a 0 392 418 0 93 1.825 3.681 1 T 1.388e+06 0.00e+00 a 0 396 394 0 94 1.825 8.396 1 T 5.421e+06 0.00e+00 a 0 396 392 0 97 1.674 8.396 1 T 2.483e+06 0.00e+00 a 0 397 392 0 98 1.577 8.397 1 T 3.437e+06 0.00e+00 a 0 406 392 0 99 1.675 3.681 1 T 1.077e+06 0.00e+00 a 0 397 394 0 100 1.578 3.681 1 T 1.085e+06 0.00e+00 a 0 406 394 0 101 1.301 3.681 1 T 1.505e+06 0.00e+00 a 0 402 394 0 102 1.301 8.396 1 T 1.335e+06 0.00e+00 a 0 402 392 0 104 2.910 8.396 1 T 2.098e+06 0.00e+00 a 0 410 392 0 106 4.072 7.133 1 T 2.515e+06 0.00e+00 a 0 370 368 0 107 3.094 7.132 1 T 3.186e+06 0.00e+00 a 0 372 368 0 108 2.946 7.132 1 T 1.357e+06 0.00e+00 a 0 373 368 0 109 4.070 3.094 1 T 6.556e+05 0.00e+00 a 0 370 372 0 110 4.072 2.946 1 T 1.438e+06 0.00e+00 a 0 370 373 0 111 7.133 8.396 1 T 7.804e+06 0.00e+00 a 0 368 392 0 112 4.071 8.396 1 T 1.037e+06 0.00e+00 a 0 370 392 0 113 3.094 8.396 1 T 1.449e+06 0.00e+00 a 0 372 392 0 116 1.302 7.712 1 T 2.901e+05 0.00e+00 a 0 402 418 0 117 1.824 7.711 1 T 2.693e+06 0.00e+00 a 0 396 418 0 118 3.835 7.132 1 T 1.120e+06 0.00e+00 a 0 344 368 0 119 3.835 8.373 1 T 4.015e+06 0.00e+00 a 0 344 342 0 120 1.813 8.373 1 T 6.702e+06 0.00e+00 a 0 346 342 0 121 1.813 3.837 1 T 3.287e+06 0.00e+00 a 0 346 344 0 122 1.327 3.836 1 T 1.547e+06 0.00e+00 a 0 347 344 0 123 1.328 8.373 1 T 5.733e+06 0.00e+00 a 0 347 342 0 125 7.133 8.373 1 T 4.059e+06 0.00e+00 a 0 368 342 0 126 1.813 7.133 1 T 1.031e+06 0.00e+00 a 0 346 368 0 127 1.327 7.133 1 T 2.023e+06 0.00e+00 a 0 347 368 0 128 1.561 3.836 1 T 4.528e+05 0.00e+00 a 0 356 344 0 129 1.561 8.373 1 T 8.437e+05 0.00e+00 a 0 356 342 0 130 1.105 8.373 1 T 5.439e+05 0.00e+00 a 0 350 342 0 131 0.477 8.372 1 T 5.598e+05 0.00e+00 a 0 351 342 0 132 0.477 3.837 1 T 6.937e+05 0.00e+00 a 0 351 344 0 133 1.104 3.835 1 T 1.855e+06 0.00e+00 a 0 350 344 0 134 0.476 2.873 1 T 2.875e+05 0.00e+00 a 0 351 358 0 135 0.476 2.809 1 T 3.687e+05 0.00e+00 a 0 351 359 0 136 0.477 1.561 1 T 1.700e+06 0.00e+00 a 0 351 356 0 137 0.477 1.105 1 T 6.293e+06 0.00e+00 a 0 351 350 0 138 1.105 7.133 1 T 6.288e+05 0.00e+00 a 0 350 368 0 139 0.477 7.132 1 T 6.483e+05 0.00e+00 a 0 351 368 0 140 3.905 9.181 1 T 3.922e+06 0.00e+00 a 0 328 326 0 141 2.320 8.373 1 T 7.022e+05 0.00e+00 a 0 336 342 0 142 2.111 9.182 1 T 6.011e+06 0.00e+00 a 0 331 326 0 143 2.004 9.181 1 T 4.069e+06 0.00e+00 a 0 330 326 0 144 3.905 8.373 1 T 1.261e+06 0.00e+00 a 0 328 342 0 145 2.320 9.182 1 T 1.891e+06 0.00e+00 a 0 336 326 0 146 2.111 8.373 1 T 1.576e+06 0.00e+00 a 0 331 342 0 147 2.004 8.373 1 T 2.663e+06 0.00e+00 a 0 330 342 0 148 4.682 7.803 1 T 2.749e+06 0.00e+00 a 0 317 315 0 149 4.682 9.181 1 T 1.172e+07 0.00e+00 a 0 317 326 0 150 4.269 7.803 1 T 6.947e+06 0.00e+00 a 0 321 315 0 151 4.270 9.181 1 T 2.802e+06 0.00e+00 a 0 321 326 0 152 4.681 4.270 1 T 6.561e+06 0.00e+00 a 0 317 321 0 154 7.805 9.179 1 T 6.300e+05 0.00e+00 a 0 315 326 0 155 4.351 7.569 1 T 3.173e+06 0.00e+00 a 0 306 304 0 157 7.569 7.804 1 T 4.222e+06 0.00e+00 a 0 304 315 0 158 4.351 7.804 1 T 2.511e+06 0.00e+00 a 0 306 315 0 159 4.042 7.569 1 T 2.115e+06 0.00e+00 a 0 308 304 0 160 3.917 7.569 1 T 2.666e+06 0.00e+00 a 0 309 304 0 161 4.042 7.804 1 T 9.712e+05 0.00e+00 a 0 308 315 0 162 3.917 7.804 1 T 1.153e+06 0.00e+00 a 0 309 315 0 163 4.544 8.596 1 T 2.649e+06 0.00e+00 a 0 295 293 0 164 4.544 7.568 1 T 8.800e+05 0.00e+00 a 0 295 304 0 165 8.595 7.569 1 T 3.208e+06 0.00e+00 a 0 293 304 0 166 3.157 8.596 1 T 6.828e+06 0.00e+00 a 0 297 293 0 167 3.075 8.596 1 T 2.876e+06 0.00e+00 a 0 298 293 0 168 4.544 3.158 1 T 1.789e+06 0.00e+00 a 0 295 297 0 169 4.544 3.075 1 T 3.214e+06 0.00e+00 a 0 295 298 0 170 3.157 7.569 1 T 7.815e+05 0.00e+00 a 0 297 304 0 171 3.075 7.569 1 T 5.963e+05 0.00e+00 a 0 298 304 0 172 5.034 8.196 1 T 2.423e+06 0.00e+00 a 0 280 278 0 174 5.034 8.596 1 T 1.424e+06 0.00e+00 a 0 280 293 0 175 2.815 8.198 1 T 1.610e+06 0.00e+00 a 0 283 278 0 176 2.108 8.198 1 T 5.139e+06 0.00e+00 a 0 282 278 0 177 2.815 8.596 1 T 4.502e+05 0.00e+00 a 0 283 293 0 178 2.109 8.596 1 T 6.616e+05 0.00e+00 a 0 282 293 0 179 4.306 7.411 1 T 3.792e+06 0.00e+00 a 0 273 271 0 180 3.992 7.411 1 T 6.159e+06 0.00e+00 a 0 274 271 0 181 8.200 7.411 1 T 4.579e+06 0.00e+00 a 0 278 271 0 182 4.305 8.198 1 T 1.104e+06 0.00e+00 a 0 273 278 0 183 3.992 8.198 1 T 1.594e+06 0.00e+00 a 0 274 278 0 184 7.410 8.596 1 T 5.672e+05 0.00e+00 a 0 271 293 0 185 4.308 8.595 1 T 4.656e+05 0.00e+00 a 0 273 293 0 186 3.993 8.596 1 T 8.171e+05 0.00e+00 a 0 274 293 0 187 4.544 7.803 1 T 8.687e+05 0.00e+00 a 0 295 315 0 188 5.035 7.803 1 T 8.009e+05 0.00e+00 a 0 280 315 0 189 5.034 7.569 1 T 1.497e+06 0.00e+00 a 0 280 304 0 190 7.805 8.596 1 T 3.772e+05 0.00e+00 a 0 315 293 0 191 4.498 7.307 1 T 2.824e+06 0.00e+00 a 0 255 253 0 192 7.307 7.411 1 T 2.980e+06 0.00e+00 a 0 253 271 0 193 4.498 7.411 1 T 1.454e+06 0.00e+00 a 0 255 271 0 194 2.376 7.307 1 T 1.157e+06 0.00e+00 a 0 257 253 0 195 2.374 7.410 1 T 3.540e+05 0.00e+00 a 0 257 271 0 196 7.308 0.616 1 T 3.311e+06 0.00e+00 a 0 253 258 0 197 7.309 0.662 1 T 6.583e+06 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8.417 1 T 6.227e+05 0.00e+00 a 0 83 151 0 493 2.135 4.431 1 T 3.041e+05 0.00e+00 a 0 111 141 0 494 1.979 4.431 1 T 3.078e+05 0.00e+00 a 0 106 141 0 495 1.278 4.429 1 T 1.606e+06 0.00e+00 a 0 142 141 0 499 2.564 3.494 1 T 3.944e+05 0.00e+00 a 0 105 113 0 500 2.135 3.491 1 T 3.102e+06 0.00e+00 a 0 111 113 0 501 1.977 3.493 1 T 8.264e+05 0.00e+00 a 0 106 113 0 502 1.279 3.492 1 T 6.416e+05 0.00e+00 a 0 142 113 0 505 2.564 2.132 1 T 7.116e+06 0.00e+00 a 0 105 111 0 506 1.980 2.567 1 T 1.225e+07 0.00e+00 a 0 106 105 0 508 1.449 3.679 1 T 1.204e+06 0.00e+00 a 0 537 394 0 509 2.109 3.747 1 T 1.671e+06 0.00e+00 a 0 282 208 0 510 2.817 3.748 1 T 5.580e+05 0.00e+00 a 0 283 208 0 511 2.816 4.268 1 T 6.674e+05 0.00e+00 a 0 283 321 0 512 2.108 4.269 1 T 4.401e+05 0.00e+00 a 0 282 321 0 514 2.375 4.498 1 T 1.917e+06 0.00e+00 a 0 257 255 0 515 3.300 7.715 1 T 3.270e+05 0.00e+00 a 0 521 527 0 516 2.862 7.714 1 T 6.186e+05 0.00e+00 a 0 520 527 0 518 3.359 4.084 1 T 2.925e+06 0.00e+00 a 0 195 139 0 519 2.918 3.992 1 T 3.941e+06 0.00e+00 a 0 157 506 0 520 3.181 3.991 1 T 3.465e+06 0.00e+00 a 0 465 506 0 521 3.393 3.992 1 T 1.120e+06 0.00e+00 a 0 464 506 0 525 3.165 3.494 1 T 2.674e+06 0.00e+00 a 0 83 113 0 528 3.281 3.493 1 T 1.320e+06 0.00e+00 a 0 82 113 0 529 2.863 3.679 1 T 1.164e+06 0.00e+00 a 0 520 394 0 530 3.295 3.679 1 T 7.962e+05 0.00e+00 a 0 521 394 0 534 2.912 3.680 1 T 5.470e+05 0.00e+00 a 0 410 394 0 536 3.098 3.837 1 T 3.407e+05 0.00e+00 a 0 432 344 0 539 4.085 9.922 1 T 8.236e+05 0.00e+00 a 0 483 502 0 541 4.776 9.922 1 T 2.346e+05 0.00e+00 a 0 50 502 0 543 2.719 9.922 1 T 1.455e+05 0.00e+00 a 0 52 502 0 544 3.108 9.922 1 T 1.823e+05 0.00e+00 a 0 53 502 0 546 4.683 3.908 1 T 3.609e+05 0.00e+00 a 0 317 328 0 547 4.004 5.284 1 T 5.146e+05 0.00e+00 a 0 531 462 0 549 2.720 7.750 1 T 1.394e+05 0.00e+00 a 0 52 481 0 552 5.034 7.411 1 T 1.229e+05 0.00e+00 a 0 280 271 0 554 2.107 7.411 1 T 2.821e+05 0.00e+00 a 0 282 271 0 555 2.814 7.247 1 T 3.721e+06 0.00e+00 a 0 283 375 0 556 2.109 7.246 1 T 1.369e+06 0.00e+00 a 0 282 375 0 557 2.814 6.877 1 T 1.479e+06 0.00e+00 a 0 283 376 0 558 2.110 6.877 1 T 4.512e+05 0.00e+00 a 0 282 376 0 559 1.559 6.875 1 T 1.473e+06 0.00e+00 a 0 356 376 0 562 1.978 7.222 1 T 2.695e+06 0.00e+00 a 0 106 137 0 564 8.819 9.192 1 T 4.165e+05 0.00e+00 a 0 534 516 0 565 9.183 8.372 1 T 2.099e+06 0.00e+00 a 0 326 342 0 566 9.271 8.416 1 T 4.315e+06 0.00e+00 a 0 162 151 0 567 9.272 8.043 1 T 6.154e+05 0.00e+00 a 0 162 206 0 568 9.271 7.810 1 T 4.321e+06 0.00e+00 a 0 162 189 0 569 9.276 7.222 1 T 4.740e+05 0.00e+00 a 0 162 137 0 570 9.161 7.152 1 T 2.929e+05 0.00e+00 a 0 471 445 0 573 9.156 8.247 1 T 5.028e+05 0.00e+00 a 0 471 60 0 576 7.809 8.416 1 T 4.940e+05 0.00e+00 a 0 189 151 0 578 8.044 8.419 1 T 3.366e+05 0.00e+00 a 0 206 151 0 581 8.200 7.308 1 T 6.836e+05 0.00e+00 a 0 278 253 0 584 7.238 8.076 1 T 1.634e+06 0.00e+00 a 0 85 78 0 587 8.200 6.947 1 T 3.026e+05 0.00e+00 a 0 278 288 0 597 8.043 7.810 1 T 3.716e+06 0.00e+00 a 0 206 189 0 601 5.228 2.135 1 T 6.783e+05 0.00e+00 a 0 80 111 0 603 5.228 0.999 1 T 7.708e+05 0.00e+00 a 0 80 66 0 605 3.225 4.373 1 T 2.204e+06 0.00e+00 a 0 549 546 0 606 3.070 4.373 1 T 2.058e+06 0.00e+00 a 0 548 546 0 608 4.544 7.238 1 T 6.308e+05 0.00e+00 a 0 295 85 0 609 3.282 7.237 1 T 4.841e+06 0.00e+00 a 0 82 85 0 610 3.165 7.238 1 T 4.344e+06 0.00e+00 a 0 83 85 0 611 4.544 7.063 1 T 1.991e+05 0.00e+00 a 0 295 86 0 612 3.282 7.063 1 T 9.165e+05 0.00e+00 a 0 82 86 0 613 3.165 7.063 1 T 7.489e+05 0.00e+00 a 0 83 86 0 615 2.376 7.043 1 T 1.210e+05 0.00e+00 a 0 257 289 0 616 2.376 6.947 1 T 1.183e+05 0.00e+00 a 0 257 288 0 617 0.847 6.948 1 T 8.481e+05 0.00e+00 a 0 209 288 0 618 0.846 7.309 1 T 4.379e+05 0.00e+00 a 0 209 253 0 619 0.847 7.043 1 T 9.658e+05 0.00e+00 a 0 209 289 0 620 2.924 4.236 1 T 2.767e+06 0.00e+00 a 0 157 119 0 621 2.907 4.351 1 T 1.138e+06 0.00e+00 a 0 410 306 0 624 0.474 7.237 1 T 7.814e+05 0.00e+00 a 0 351 85 0 625 3.496 7.236 1 T 1.425e+06 0.00e+00 a 0 113 85 0 627 4.034 7.237 1 T 3.417e+06 0.00e+00 a 0 112 85 0 628 3.396 7.247 1 T 9.618e+05 0.00e+00 a 0 464 375 0 630 3.835 7.237 1 T 1.242e+05 0.00e+00 a 0 344 85 0 632 1.560 7.239 1 T 1.930e+06 0.00e+00 a 0 449 85 0 633 0.864 7.237 1 T 3.590e+06 0.00e+00 a 0 450 85 0 634 3.835 7.061 1 T 1.629e+05 0.00e+00 a 0 344 86 0 638 1.559 7.063 1 T 2.839e+06 0.00e+00 a 0 449 86 0 639 1.280 7.063 1 T 1.247e+06 0.00e+00 a 0 142 86 0 644 7.238 0.999 1 T 2.235e+06 0.00e+00 a 0 85 66 0 645 7.238 1.057 1 T 3.215e+05 0.00e+00 a 0 85 65 0 646 1.000 7.063 1 T 1.163e+06 0.00e+00 a 0 66 86 0 648 7.063 1.057 1 T 2.068e+05 0.00e+00 a 0 86 65 0 650 1.613 8.597 1 T 1.921e+05 0.00e+00 a 0 229 293 0 654 1.464 7.810 1 T 3.842e+05 0.00e+00 a 0 130 189 0 656 1.281 7.809 1 T 2.719e+05 0.00e+00 a 0 142 189 0 657 4.084 7.809 1 T 1.836e+06 0.00e+00 a 0 139 189 0 659 1.560 8.077 1 T 9.258e+05 0.00e+00 a 0 449 78 0 660 0.864 8.077 1 T 2.188e+06 0.00e+00 a 0 450 78 0 663 0.847 8.199 1 T 6.796e+05 0.00e+00 a 0 209 278 0 664 0.846 8.596 1 T 3.707e+05 0.00e+00 a 0 209 293 0 665 0.847 8.416 1 T 3.145e+05 0.00e+00 a 0 209 151 0 666 1.053 8.417 1 T 3.268e+05 0.00e+00 a 0 507 151 0 669 8.199 0.662 1 T 2.238e+06 0.00e+00 a 0 278 259 0 670 8.198 0.615 1 T 1.585e+05 0.00e+00 a 0 278 258 0 672 0.475 7.155 1 T 1.322e+06 0.00e+00 a 0 351 445 0 673 0.475 7.063 1 T 2.153e+06 0.00e+00 a 0 351 86 0 674 0.478 6.970 1 T 4.135e+05 0.00e+00 a 0 351 455 0 675 4.551 6.970 1 T 2.741e+05 0.00e+00 a 0 447 455 0 676 3.835 6.970 1 T 9.090e+05 0.00e+00 a 0 344 455 0 677 3.101 6.970 1 T 4.682e+05 0.00e+00 a 0 432 455 0 679 1.732 7.155 1 T 2.470e+06 0.00e+00 a 0 422 445 0 680 1.733 6.970 1 T 6.221e+05 0.00e+00 a 0 422 455 0 681 1.661 7.156 1 T 2.846e+06 0.00e+00 a 0 423 445 0 682 1.662 6.970 1 T 8.819e+05 0.00e+00 a 0 423 455 0 683 1.638 7.155 1 T 3.429e+06 0.00e+00 a 0 426 445 0 684 1.638 6.970 1 T 9.426e+05 0.00e+00 a 0 426 455 0 685 1.562 6.969 1 T 2.201e+06 0.00e+00 a 0 449 455 0 686 1.520 6.970 1 T 1.427e+06 0.00e+00 a 0 427 455 0 688 8.044 0.662 1 T 4.303e+05 0.00e+00 a 0 206 259 0 689 7.909 0.662 1 T 3.536e+05 0.00e+00 a 0 242 259 0 690 7.909 0.615 1 T 2.439e+05 0.00e+00 a 0 242 258 0 691 3.979 0.661 1 T 5.869e+05 0.00e+00 a 0 248 259 0 693 3.979 0.614 1 T 1.255e+06 0.00e+00 a 0 248 258 0 694 3.747 0.662 1 T 5.708e+06 0.00e+00 a 0 208 259 0 695 3.747 0.616 1 T 4.731e+05 0.00e+00 a 0 208 258 0 696 4.497 0.662 1 T 2.021e+06 0.00e+00 a 0 255 259 0 697 4.496 0.616 1 T 4.968e+06 0.00e+00 a 0 255 258 0 701 2.376 0.662 1 T 1.015e+07 0.00e+00 a 0 257 259 0 702 2.376 0.615 1 T 7.862e+06 0.00e+00 a 0 257 258 0 703 2.376 3.747 1 T 1.701e+05 0.00e+00 a 0 257 208 0 704 0.474 6.877 1 T 4.925e+05 0.00e+00 a 0 351 376 0 705 0.864 7.065 1 T 1.700e+06 0.00e+00 a 0 450 86 0 707 1.813 7.247 1 T 4.302e+05 0.00e+00 a 0 346 375 0 708 1.328 7.246 1 T 1.563e+06 0.00e+00 a 0 347 375 0 711 0.846 7.247 1 T 4.476e+06 0.00e+00 a 0 209 375 0 713 0.476 7.247 1 T 4.453e+05 0.00e+00 a 0 351 375 0 715 8.847 0.846 1 T 6.857e+05 0.00e+00 a 0 48 486 0 716 8.847 0.797 1 T 6.287e+05 0.00e+00 a 0 48 495 0 719 8.595 0.661 1 T 1.692e+05 0.00e+00 a 0 293 259 0 720 1.586 8.597 1 T 1.921e+05 0.00e+00 a 0 224 293 0 721 5.282 8.851 1 T 1.709e+05 0.00e+00 a 0 462 48 0 722 5.226 6.873 1 T 1.308e+05 0.00e+00 a 0 80 376 0 724 4.428 9.170 1 T 1.916e+05 0.00e+00 a 0 141 127 0 726 2.946 8.134 1 T 2.523e+05 0.00e+00 a 0 373 460 0 727 3.094 8.134 1 T 1.257e+05 0.00e+00 a 0 372 460 0 730 3.905 8.396 1 T 1.810e+06 0.00e+00 a 0 328 392 0 733 3.836 8.396 1 T 2.416e+05 0.00e+00 a 0 344 392 0 734 3.494 8.077 1 T 2.355e+05 0.00e+00 a 0 113 78 0 736 3.286 8.246 1 T 3.352e+05 0.00e+00 a 0 82 60 0 737 3.165 8.246 1 T 4.116e+05 0.00e+00 a 0 83 60 0 738 3.286 8.416 1 T 3.678e+05 0.00e+00 a 0 82 151 0 741 1.806 0.849 1 T 2.256e+05 0.00e+00 a 0 485 486 0 742 1.807 0.799 1 T 1.307e+06 0.00e+00 a 0 485 495 0 743 1.414 0.798 1 T 6.265e+06 0.00e+00 a 0 492 495 0 744 1.120 0.800 1 T 5.605e+06 0.00e+00 a 0 493 495 0 745 7.748 0.796 1 T 4.847e+05 0.00e+00 a 0 481 495 0 747 7.748 0.848 1 T 1.038e+06 0.00e+00 a 0 481 486 0 748 1.120 7.748 1 T 1.484e+06 0.00e+00 a 0 493 481 0 749 1.415 7.749 1 T 1.301e+06 0.00e+00 a 0 492 481 0 750 1.120 9.921 1 T 3.094e+05 0.00e+00 a 0 493 502 0 751 1.414 9.922 1 T 3.431e+05 0.00e+00 a 0 492 502 0 752 1.492 9.922 1 T 3.536e+05 0.00e+00 a 0 474 502 0 754 0.849 9.921 1 T 2.274e+06 0.00e+00 a 0 486 502 0 756 9.920 0.797 1 T 1.808e+05 0.00e+00 a 0 502 495 0 758 4.085 0.849 1 T 3.504e+06 0.00e+00 a 0 483 486 0 760 4.085 1.806 1 T 1.043e+06 0.00e+00 a 0 483 485 0 761 4.085 1.120 1 T 8.712e+05 0.00e+00 a 0 483 493 0 764 3.285 1.279 1 T 1.113e+06 0.00e+00 a 0 82 142 0 765 3.168 1.279 1 T 2.112e+06 0.00e+00 a 0 83 142 0 769 3.180 1.052 1 T 1.230e+06 0.00e+00 a 0 465 507 0 771 2.922 3.798 1 T 1.363e+06 0.00e+00 a 0 157 504 0 775 1.051 2.925 1 T 4.756e+06 0.00e+00 a 0 507 157 0 776 2.923 1.053 1 T 5.540e+06 0.00e+00 a 0 157 507 0 777 3.395 1.052 1 T 3.958e+05 0.00e+00 a 0 464 507 0 778 2.913 3.905 1 T 8.645e+05 0.00e+00 a 0 410 328 0 780 4.783 1.051 1 T 9.438e+05 0.00e+00 a 0 153 507 0 781 4.782 0.846 1 T 2.253e+06 0.00e+00 a 0 153 209 0 783 1.051 9.273 1 T 9.395e+05 0.00e+00 a 0 507 162 0 784 0.847 9.273 1 T 2.362e+05 0.00e+00 a 0 209 162 0 785 2.942 0.846 1 T 1.382e+06 0.00e+00 a 0 373 209 0 786 2.815 0.846 1 T 1.599e+06 0.00e+00 a 0 283 209 0 788 2.109 0.847 1 T 3.088e+06 0.00e+00 a 0 282 209 0 789 2.107 0.662 1 T 1.623e+06 0.00e+00 a 0 282 259 0 790 2.814 0.662 1 T 5.919e+05 0.00e+00 a 0 283 259 0 791 1.927 1.052 1 T 2.202e+06 0.00e+00 a 0 222 507 0 792 1.717 1.053 1 T 1.774e+06 0.00e+00 a 0 228 507 0 793 1.586 1.053 1 T 4.927e+06 0.00e+00 a 0 224 507 0 794 1.052 8.052 1 T 1.296e+06 0.00e+00 a 0 507 216 0 796 1.613 1.052 1 T 4.441e+06 0.00e+00 a 0 229 507 0 799 0.860 2.056 1 T 1.406e+06 0.00e+00 a 0 450 64 0 800 0.845 7.810 1 T 6.020e+05 0.00e+00 a 0 209 189 0 804 2.921 5.286 1 T 2.976e+05 0.00e+00 a 0 157 462 0 805 2.720 5.282 1 T 3.503e+05 0.00e+00 a 0 52 462 0 806 3.108 5.285 1 T 9.854e+05 0.00e+00 a 0 53 462 0 807 1.813 6.876 1 T 2.185e+05 0.00e+00 a 0 346 376 0 808 1.103 6.875 1 T 2.329e+05 0.00e+00 a 0 350 376 0 811 0.845 6.873 1 T 2.369e+06 0.00e+00 a 0 209 376 0 812 1.282 6.874 1 T 3.436e+06 0.00e+00 a 0 142 376 0 813 3.748 6.875 1 T 1.783e+05 0.00e+00 a 0 208 376 0 815 5.033 6.875 1 T 1.221e+05 0.00e+00 a 0 280 376 0 818 1.104 7.063 1 T 1.391e+06 0.00e+00 a 0 350 86 0 819 1.466 8.417 1 T 6.985e+05 0.00e+00 a 0 130 151 0 820 3.004 7.598 1 T 4.915e+05 0.00e+00 a 0 234 239 0 822 3.836 7.149 1 T 2.351e+06 0.00e+00 a 0 344 456 0 824 3.394 7.149 1 T 2.487e+05 0.00e+00 a 0 464 456 0 825 4.071 7.149 1 T 2.973e+06 0.00e+00 a 0 370 456 0 826 2.055 7.149 1 T 2.946e+05 0.00e+00 a 0 64 456 0 828 1.324 0.482 1 T 8.884e+05 0.00e+00 a 0 347 351 0 832 1.282 8.043 1 T 4.142e+05 0.00e+00 a 0 142 206 0 840 1.103 6.969 1 T 9.128e+05 0.00e+00 a 0 350 455 0 841 0.997 6.969 1 T 1.510e+05 0.00e+00 a 0 66 455 0 843 1.102 7.238 1 T 4.060e+05 0.00e+00 a 0 350 85 0 844 1.103 7.151 1 T 1.883e+06 0.00e+00 a 0 350 456 0 845 7.312 8.539 1 T 3.205e+04 0.00e+00 a 0 202 203 0 846 7.130 7.801 1 T 2.973e+05 0.00e+00 a 0 368 315 0 851 8.076 7.063 1 T 2.767e+05 0.00e+00 a 0 78 86 0 853 8.396 7.247 1 T 8.014e+05 0.00e+00 a 0 392 375 0 854 8.200 7.569 1 T 2.094e+05 0.00e+00 a 0 278 304 0 855 8.139 7.708 1 T 2.040e+05 0.00e+00 a 0 460 418 0 869 7.046 8.196 1 T 2.320e+05 0.00e+00 a 0 289 278 0 871 1.494 5.282 1 T 2.731e+05 0.00e+00 a 0 474 462 0 872 1.047 5.285 1 T 1.833e+05 0.00e+00 a 0 507 462 0 873 1.494 8.339 1 T 1.555e+06 0.00e+00 a 0 474 22 0 874 1.112 8.339 1 T 3.741e+05 0.00e+00 a 0 493 22 0 875 0.801 8.338 1 T 2.952e+05 0.00e+00 a 0 495 22 0 877 0.849 9.189 1 T 3.131e+05 0.00e+00 a 0 486 516 0 878 0.849 9.156 1 T 1.807e+05 0.00e+00 a 0 486 471 0 879 1.059 9.154 1 T 3.589e+05 0.00e+00 a 0 65 471 0 881 1.481 9.272 1 T 6.994e+05 0.00e+00 a 0 120 162 0 882 1.812 9.185 1 T 4.798e+05 0.00e+00 a 0 346 326 0 883 1.119 8.848 1 T 7.085e+05 0.00e+00 a 0 493 48 0 888 3.092 4.269 1 T 8.411e+05 0.00e+00 a 0 372 321 0 889 2.946 4.269 1 T 5.232e+05 0.00e+00 a 0 373 321 0 891 4.428 3.263 1 T 1.243e+06 0.00e+00 a 0 141 175 0 892 4.428 3.282 1 T 1.388e+06 0.00e+00 a 0 141 82 0 893 3.170 4.433 1 T 8.579e+05 0.00e+00 a 0 83 141 0 895 4.615 0.796 1 T 1.690e+06 0.00e+00 a 0 24 495 0 896 4.615 1.121 1 T 1.134e+06 0.00e+00 a 0 24 493 0 897 4.549 2.057 1 T 2.384e+06 0.00e+00 a 0 447 64 0 909 2.874 7.063 1 T 1.181e+06 0.00e+00 a 0 358 86 0 914 3.359 9.271 1 T 5.815e+05 0.00e+00 a 0 195 162 0 915 3.359 7.910 1 T 2.299e+05 0.00e+00 a 0 195 242 0 916 1.329 4.268 1 T 5.965e+05 0.00e+00 a 0 347 321 0 917 1.815 4.271 1 T 3.955e+05 0.00e+00 a 0 346 321 0 919 1.577 4.350 1 T 5.599e+05 0.00e+00 a 0 406 306 0 920 1.299 4.349 1 T 2.173e+05 0.00e+00 a 0 402 306 0 922 0.479 4.083 1 T 2.617e+05 0.00e+00 a 0 351 139 0 928 3.355 7.307 1 T 2.449e+06 0.00e+00 a 0 195 202 0 929 2.325 3.101 1 T 4.016e+05 0.00e+00 a 0 336 432 0 930 3.074 9.189 1 T 2.150e+05 0.00e+00 a 0 298 516 0 939 2.107 7.571 1 T 1.314e+05 0.00e+00 a 0 282 304 0 940 2.815 7.571 1 T 1.492e+05 0.00e+00 a 0 283 304 0 941 7.774 1.449 1 T 4.829e+06 0.00e+00 a 0 544 537 0 942 8.596 8.199 1 T 3.531e+06 0.00e+00 a 0 293 278 0 945 2.815 7.413 1 T 7.540e+04 0.00e+00 a 0 283 271 0 946 1.612 7.911 1 T 1.566e+06 0.00e+00 a 0 229 242 0 947 3.299 8.598 1 T 8.379e+04 0.00e+00 a 0 521 293 0 948 2.925 8.136 1 T 2.260e+05 0.00e+00 a 0 157 460 0 950 7.221 8.418 1 T 7.164e+06 0.00e+00 a 0 137 151 0 952 7.711 7.132 1 T 1.429e+06 0.00e+00 a 0 418 368 0 957 2.561 8.418 1 T 1.098e+05 0.00e+00 a 0 105 151 0 958 2.135 8.418 1 T 1.858e+05 0.00e+00 a 0 111 151 0 959 1.980 8.418 1 T 4.244e+05 0.00e+00 a 0 106 151 0 960 2.135 7.222 1 T 8.236e+05 0.00e+00 a 0 111 137 0 961 3.495 7.223 1 T 9.208e+05 0.00e+00 a 0 113 137 0 962 1.052 7.907 1 T 2.405e+05 0.00e+00 a 0 507 242 0 970 2.916 9.922 1 T 7.259e+05 0.00e+00 a 0 157 502 0 974 4.374 8.821 1 T 1.697e+05 0.00e+00 a 0 546 534 0 976 2.109 8.043 1 T 2.215e+05 0.00e+00 a 0 282 206 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 . folded 13 ppm . . . 4.697 . . 30420 1 2 . . H 1 H . folded 13 ppm . . . 4.697 . . 30420 1 stop_ save_