data_30419 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30419 _Entry.Title ; Structure of a new ShKT peptide from the sea anemone Oulactis sp: OspTx2a-p1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-02-27 _Entry.Accession_date 2018-02-27 _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' 30419 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. . . . 30419 2 B. Krishnarjuna B. . . . 30419 3 R. Norton R. S. . . 30419 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'OspTx2a; cysteine-rich peptide; NMR spectroscopy; structure; isomers; KV channel' . 30419 TOXIN . 30419 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30419 spectral_peak_list 1 30419 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 38 30419 '1H chemical shifts' 225 30419 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 . . 2019-02-22 . original BMRB . 30419 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6CKD . 30419 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30419 _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-p1 ; _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. . . . 30419 1 2 B. Krishnarjuna B. . . . 30419 1 3 R. Norton R. S. . . 30419 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30419 _Assembly.ID 1 _Assembly.Name OspTx2a-p1 _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 . . . . . . 30419 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 . . . . . . . . . . . . 30419 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 30419 1 3 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . . . 30419 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30419 _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 'all disulfide bound' _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 . 30419 1 2 . CYS . 30419 1 3 . LYS . 30419 1 4 . ASP . 30419 1 5 . VAL . 30419 1 6 . PHE . 30419 1 7 . PRO . 30419 1 8 . ALA . 30419 1 9 . ALA . 30419 1 10 . THR . 30419 1 11 . CYS . 30419 1 12 . ARG . 30419 1 13 . HIS . 30419 1 14 . ALA . 30419 1 15 . LYS . 30419 1 16 . SER . 30419 1 17 . VAL . 30419 1 18 . GLY . 30419 1 19 . ASN . 30419 1 20 . CYS . 30419 1 21 . SER . 30419 1 22 . SER . 30419 1 23 . GLU . 30419 1 24 . LYS . 30419 1 25 . TYR . 30419 1 26 . LYS . 30419 1 27 . ARG . 30419 1 28 . ASN . 30419 1 29 . CYS . 30419 1 30 . ALA . 30419 1 31 . ILE . 30419 1 32 . THR . 30419 1 33 . CYS . 30419 1 34 . GLY . 30419 1 35 . ALA . 30419 1 36 . CYS . 30419 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 30419 1 . CYS 2 2 30419 1 . LYS 3 3 30419 1 . ASP 4 4 30419 1 . VAL 5 5 30419 1 . PHE 6 6 30419 1 . PRO 7 7 30419 1 . ALA 8 8 30419 1 . ALA 9 9 30419 1 . THR 10 10 30419 1 . CYS 11 11 30419 1 . ARG 12 12 30419 1 . HIS 13 13 30419 1 . ALA 14 14 30419 1 . LYS 15 15 30419 1 . SER 16 16 30419 1 . VAL 17 17 30419 1 . GLY 18 18 30419 1 . ASN 19 19 30419 1 . CYS 20 20 30419 1 . SER 21 21 30419 1 . SER 22 22 30419 1 . GLU 23 23 30419 1 . LYS 24 24 30419 1 . TYR 25 25 30419 1 . LYS 26 26 30419 1 . ARG 27 27 30419 1 . ASN 28 28 30419 1 . CYS 29 29 30419 1 . ALA 30 30 30419 1 . ILE 31 31 30419 1 . THR 32 32 30419 1 . CYS 33 33 30419 1 . GLY 34 34 30419 1 . ALA 35 35 30419 1 . CYS 36 36 30419 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 30419 _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 . . . . . . . . . . . . . . 30419 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 30419 _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 . . . . . . . . . . . . . . . . 30419 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30419 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM OspTx2a-p1, 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-p1 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 30419 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 30419 _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 30419 1 pressure 1 . atm 30419 1 temperature 293 . K 30419 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30419 _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' . . 30419 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30419 1 processing 30419 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30419 _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 . . 30419 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30419 2 'peak picking' 30419 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30419 _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' . . 30419 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30419 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 30419 _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 30419 _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 . . . 30419 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 30419 _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 . . . . . . . . . . . . . . . . 30419 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30419 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30419 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30419 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30419 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30419 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30419 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30419 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 30419 _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 . . . . . 30419 1 N 15 dioxane 'methylene protons' . . . . ppm 3.75 na indirect 0.101329118 . . . . . 30419 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 30419 _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' . . . 30419 1 2 '2D 1H-1H TOCSY' . . . 30419 1 3 '2D 1H-1H COSY' . . . 30419 1 4 '2D DQF-COSY' . . . 30419 1 5 '2D 1H-1H NOESY' . . . 30419 1 6 '2D 1H-1H NOESY' . . . 30419 1 7 '2D 1H-15N HSQC' . . . 30419 1 8 '2D 1H-13C HSQC' . . . 30419 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 4.068 0.000 . 1 . . . . A 1 ALA HA . 30419 1 2 . 1 1 1 1 ALA HB1 H 1 1.483 0.000 . 1 . . . . A 1 ALA HB1 . 30419 1 3 . 1 1 1 1 ALA HB2 H 1 1.483 0.000 . 1 . . . . A 1 ALA HB2 . 30419 1 4 . 1 1 1 1 ALA HB3 H 1 1.483 0.000 . 1 . . . . A 1 ALA HB3 . 30419 1 5 . 1 1 2 2 CYS H H 1 8.817 0.001 . 1 . . . . A 2 CYS H . 30419 1 6 . 1 1 2 2 CYS HA H 1 4.582 0.000 . 1 . . . . A 2 CYS HA . 30419 1 7 . 1 1 2 2 CYS HB2 H 1 3.254 0.000 . 2 . . . . A 2 CYS HB2 . 30419 1 8 . 1 1 2 2 CYS HB3 H 1 2.944 0.000 . 2 . . . . A 2 CYS HB3 . 30419 1 9 . 1 1 2 2 CYS N N 15 121.428 0.000 . 1 . . . . A 2 CYS N . 30419 1 10 . 1 1 3 3 LYS H H 1 8.318 0.001 . 1 . . . . A 3 LYS H . 30419 1 11 . 1 1 3 3 LYS HA H 1 4.647 0.001 . 1 . . . . A 3 LYS HA . 30419 1 12 . 1 1 3 3 LYS HB2 H 1 1.814 0.000 . 2 . . . . A 3 LYS HB2 . 30419 1 13 . 1 1 3 3 LYS HB3 H 1 1.691 0.000 . 2 . . . . A 3 LYS HB3 . 30419 1 14 . 1 1 3 3 LYS HG2 H 1 1.413 0.000 . 2 . . . . A 3 LYS HG2 . 30419 1 15 . 1 1 3 3 LYS HG3 H 1 1.176 0.000 . 2 . . . . A 3 LYS HG3 . 30419 1 16 . 1 1 3 3 LYS HD2 H 1 1.672 0.000 . 1 . . . . A 3 LYS HD2 . 30419 1 17 . 1 1 3 3 LYS HD3 H 1 1.672 0.000 . 1 . . . . A 3 LYS HD3 . 30419 1 18 . 1 1 3 3 LYS HE2 H 1 2.969 0.000 . 1 . . . . A 3 LYS HE2 . 30419 1 19 . 1 1 3 3 LYS HE3 H 1 2.969 0.000 . 1 . . . . A 3 LYS HE3 . 30419 1 20 . 1 1 3 3 LYS N N 15 124.270 0.000 . 1 . . . . A 3 LYS N . 30419 1 21 . 1 1 4 4 ASP H H 1 8.808 0.001 . 1 . . . . A 4 ASP H . 30419 1 22 . 1 1 4 4 ASP HA H 1 4.780 0.001 . 1 . . . . A 4 ASP HA . 30419 1 23 . 1 1 4 4 ASP HB2 H 1 2.723 0.001 . 1 . . . . A 4 ASP HB2 . 30419 1 24 . 1 1 4 4 ASP HB3 H 1 3.127 0.000 . 1 . . . . A 4 ASP HB3 . 30419 1 25 . 1 1 4 4 ASP N N 15 122.928 0.000 . 1 . . . . A 4 ASP N . 30419 1 26 . 1 1 5 5 VAL H H 1 8.243 0.002 . 1 . . . . A 5 VAL H . 30419 1 27 . 1 1 5 5 VAL HA H 1 3.954 0.002 . 1 . . . . A 5 VAL HA . 30419 1 28 . 1 1 5 5 VAL HB H 1 2.061 0.002 . 1 . . . . A 5 VAL HB . 30419 1 29 . 1 1 5 5 VAL HG11 H 1 1.064 0.000 . 2 . . . . A 5 VAL HG11 . 30419 1 30 . 1 1 5 5 VAL HG12 H 1 1.064 0.000 . 2 . . . . A 5 VAL HG12 . 30419 1 31 . 1 1 5 5 VAL HG13 H 1 1.064 0.000 . 2 . . . . A 5 VAL HG13 . 30419 1 32 . 1 1 5 5 VAL HG21 H 1 1.006 0.000 . 2 . . . . A 5 VAL HG21 . 30419 1 33 . 1 1 5 5 VAL HG22 H 1 1.006 0.000 . 2 . . . . A 5 VAL HG22 . 30419 1 34 . 1 1 5 5 VAL HG23 H 1 1.006 0.000 . 2 . . . . A 5 VAL HG23 . 30419 1 35 . 1 1 5 5 VAL N N 15 126.279 0.000 . 1 . . . . A 5 VAL N . 30419 1 36 . 1 1 6 6 PHE H H 1 8.083 0.001 . 1 . . . . A 6 PHE H . 30419 1 37 . 1 1 6 6 PHE HA H 1 5.235 0.001 . 1 . . . . A 6 PHE HA . 30419 1 38 . 1 1 6 6 PHE HB2 H 1 3.291 0.001 . 2 . . . . A 6 PHE HB2 . 30419 1 39 . 1 1 6 6 PHE HB3 H 1 3.178 0.002 . 2 . . . . A 6 PHE HB3 . 30419 1 40 . 1 1 6 6 PHE HD1 H 1 7.241 0.001 . 1 . . . . A 6 PHE HD1 . 30419 1 41 . 1 1 6 6 PHE HD2 H 1 7.241 0.001 . 1 . . . . A 6 PHE HD2 . 30419 1 42 . 1 1 6 6 PHE HE1 H 1 7.062 0.001 . 1 . . . . A 6 PHE HE1 . 30419 1 43 . 1 1 6 6 PHE HE2 H 1 7.062 0.001 . 1 . . . . A 6 PHE HE2 . 30419 1 44 . 1 1 6 6 PHE N N 15 119.262 0.000 . 1 . . . . A 6 PHE N . 30419 1 45 . 1 1 7 7 PRO HA H 1 4.525 0.000 . 1 . . . . A 7 PRO HA . 30419 1 46 . 1 1 7 7 PRO HB2 H 1 2.572 0.002 . 2 . . . . A 7 PRO HB2 . 30419 1 47 . 1 1 7 7 PRO HB3 H 1 1.984 0.001 . 2 . . . . A 7 PRO HB3 . 30419 1 48 . 1 1 7 7 PRO HG2 H 1 2.145 0.001 . 1 . . . . A 7 PRO HG2 . 30419 1 49 . 1 1 7 7 PRO HG3 H 1 2.145 0.001 . 1 . . . . A 7 PRO HG3 . 30419 1 50 . 1 1 7 7 PRO HD2 H 1 4.041 0.001 . 2 . . . . A 7 PRO HD2 . 30419 1 51 . 1 1 7 7 PRO HD3 H 1 3.501 0.001 . 2 . . . . A 7 PRO HD3 . 30419 1 52 . 1 1 8 8 ALA H H 1 8.725 0.001 . 1 . . . . A 8 ALA H . 30419 1 53 . 1 1 8 8 ALA HA H 1 4.239 0.000 . 1 . . . . A 8 ALA HA . 30419 1 54 . 1 1 8 8 ALA HB1 H 1 1.491 0.001 . 1 . . . . A 8 ALA HB1 . 30419 1 55 . 1 1 8 8 ALA HB2 H 1 1.491 0.001 . 1 . . . . A 8 ALA HB2 . 30419 1 56 . 1 1 8 8 ALA HB3 H 1 1.491 0.001 . 1 . . . . A 8 ALA HB3 . 30419 1 57 . 1 1 8 8 ALA N N 15 126.812 0.000 . 1 . . . . A 8 ALA N . 30419 1 58 . 1 1 9 9 ALA H H 1 9.176 0.001 . 1 . . . . A 9 ALA H . 30419 1 59 . 1 1 9 9 ALA HA H 1 4.085 0.001 . 1 . . . . A 9 ALA HA . 30419 1 60 . 1 1 9 9 ALA HB1 H 1 1.473 0.001 . 1 . . . . A 9 ALA HB1 . 30419 1 61 . 1 1 9 9 ALA HB2 H 1 1.473 0.001 . 1 . . . . A 9 ALA HB2 . 30419 1 62 . 1 1 9 9 ALA HB3 H 1 1.473 0.001 . 1 . . . . A 9 ALA HB3 . 30419 1 63 . 1 1 9 9 ALA N N 15 118.012 0.000 . 1 . . . . A 9 ALA N . 30419 1 64 . 1 1 10 10 THR H H 1 7.231 0.001 . 1 . . . . A 10 THR H . 30419 1 65 . 1 1 10 10 THR HA H 1 4.086 0.002 . 1 . . . . A 10 THR HA . 30419 1 66 . 1 1 10 10 THR HB H 1 4.437 0.001 . 1 . . . . A 10 THR HB . 30419 1 67 . 1 1 10 10 THR HG21 H 1 1.282 0.001 . 1 . . . . A 10 THR HG21 . 30419 1 68 . 1 1 10 10 THR HG22 H 1 1.282 0.001 . 1 . . . . A 10 THR HG22 . 30419 1 69 . 1 1 10 10 THR HG23 H 1 1.282 0.001 . 1 . . . . A 10 THR HG23 . 30419 1 70 . 1 1 10 10 THR N N 15 115.850 0.000 . 1 . . . . A 10 THR N . 30419 1 71 . 1 1 11 11 CYS H H 1 8.427 0.000 . 1 . . . . A 11 CYS H . 30419 1 72 . 1 1 11 11 CYS HA H 1 4.781 0.002 . 1 . . . . A 11 CYS HA . 30419 1 73 . 1 1 11 11 CYS HB2 H 1 2.933 0.003 . 1 . . . . A 11 CYS HB2 . 30419 1 74 . 1 1 11 11 CYS HB3 H 1 2.933 0.003 . 1 . . . . A 11 CYS HB3 . 30419 1 75 . 1 1 11 11 CYS N N 15 121.787 0.000 . 1 . . . . A 11 CYS N . 30419 1 76 . 1 1 12 12 ARG H H 1 9.278 0.001 . 1 . . . . A 12 ARG H . 30419 1 77 . 1 1 12 12 ARG HA H 1 3.903 0.000 . 1 . . . . A 12 ARG HA . 30419 1 78 . 1 1 12 12 ARG HB2 H 1 1.934 0.004 . 1 . . . . A 12 ARG HB2 . 30419 1 79 . 1 1 12 12 ARG HB3 H 1 1.934 0.004 . 1 . . . . A 12 ARG HB3 . 30419 1 80 . 1 1 12 12 ARG HG2 H 1 1.631 0.000 . 2 . . . . A 12 ARG HG2 . 30419 1 81 . 1 1 12 12 ARG HG3 H 1 1.874 0.000 . 2 . . . . A 12 ARG HG3 . 30419 1 82 . 1 1 12 12 ARG HD2 H 1 3.155 0.000 . 2 . . . . A 12 ARG HD2 . 30419 1 83 . 1 1 12 12 ARG HD3 H 1 3.261 0.002 . 2 . . . . A 12 ARG HD3 . 30419 1 84 . 1 1 12 12 ARG HE H 1 7.349 0.002 . 1 . . . . A 12 ARG HE . 30419 1 85 . 1 1 12 12 ARG N N 15 121.490 0.000 . 1 . . . . A 12 ARG N . 30419 1 86 . 1 1 12 12 ARG NE N 15 84.1 0.000 . 1 . . . . A 12 ARG NE . 30419 1 87 . 1 1 13 13 HIS H H 1 7.814 0.001 . 1 . . . . A 13 HIS H . 30419 1 88 . 1 1 13 13 HIS HA H 1 4.326 0.001 . 1 . . . . A 13 HIS HA . 30419 1 89 . 1 1 13 13 HIS HB2 H 1 3.359 0.001 . 1 . . . . A 13 HIS HB2 . 30419 1 90 . 1 1 13 13 HIS HB3 H 1 3.358 0.001 . 1 . . . . A 13 HIS HB3 . 30419 1 91 . 1 1 13 13 HIS HD2 H 1 7.301 0.000 . 1 . . . . A 13 HIS HD2 . 30419 1 92 . 1 1 13 13 HIS HE1 H 1 8.501 0.000 . 1 . . . . A 13 HIS HE1 . 30419 1 93 . 1 1 13 13 HIS N N 15 118.454 0.000 . 1 . . . . A 13 HIS N . 30419 1 94 . 1 1 14 14 ALA H H 1 8.045 0.001 . 1 . . . . A 14 ALA H . 30419 1 95 . 1 1 14 14 ALA HA H 1 3.750 0.001 . 1 . . . . A 14 ALA HA . 30419 1 96 . 1 1 14 14 ALA HB1 H 1 0.854 0.001 . 1 . . . . A 14 ALA HB1 . 30419 1 97 . 1 1 14 14 ALA HB2 H 1 0.854 0.001 . 1 . . . . A 14 ALA HB2 . 30419 1 98 . 1 1 14 14 ALA HB3 H 1 0.854 0.001 . 1 . . . . A 14 ALA HB3 . 30419 1 99 . 1 1 14 14 ALA N N 15 121.430 0.000 . 1 . . . . A 14 ALA N . 30419 1 100 . 1 1 15 15 LYS H H 1 8.062 0.001 . 1 . . . . A 15 LYS H . 30419 1 101 . 1 1 15 15 LYS HA H 1 4.126 0.001 . 1 . . . . A 15 LYS HA . 30419 1 102 . 1 1 15 15 LYS HB2 H 1 1.937 0.000 . 1 . . . . A 15 LYS HB2 . 30419 1 103 . 1 1 15 15 LYS HB3 H 1 1.937 0.000 . 1 . . . . A 15 LYS HB3 . 30419 1 104 . 1 1 15 15 LYS HG2 H 1 1.382 0.000 . 1 . . . . A 15 LYS HG2 . 30419 1 105 . 1 1 15 15 LYS HG3 H 1 1.382 0.001 . 1 . . . . A 15 LYS HG3 . 30419 1 106 . 1 1 15 15 LYS HD2 H 1 1.592 0.002 . 2 . . . . A 15 LYS HD2 . 30419 1 107 . 1 1 15 15 LYS HD3 H 1 1.722 0.002 . 2 . . . . A 15 LYS HD3 . 30419 1 108 . 1 1 15 15 LYS HE2 H 1 3.016 0.001 . 2 . . . . A 15 LYS HE2 . 30419 1 109 . 1 1 15 15 LYS HE3 H 1 2.899 0.001 . 2 . . . . A 15 LYS HE3 . 30419 1 110 . 1 1 15 15 LYS HZ1 H 1 7.598 0.000 . 1 . . . . A 15 LYS HZ1 . 30419 1 111 . 1 1 15 15 LYS HZ2 H 1 7.598 0.000 . 1 . . . . A 15 LYS HZ2 . 30419 1 112 . 1 1 15 15 LYS HZ3 H 1 7.598 0.000 . 1 . . . . A 15 LYS HZ3 . 30419 1 113 . 1 1 15 15 LYS N N 15 117.531 0.000 . 1 . . . . A 15 LYS N . 30419 1 114 . 1 1 16 16 SER H H 1 7.911 0.001 . 1 . . . . A 16 SER H . 30419 1 115 . 1 1 16 16 SER HA H 1 4.217 0.000 . 1 . . . . A 16 SER HA . 30419 1 116 . 1 1 16 16 SER HB2 H 1 3.985 0.001 . 1 . . . . A 16 SER HB2 . 30419 1 117 . 1 1 16 16 SER HB3 H 1 3.985 0.001 . 1 . . . . A 16 SER HB3 . 30419 1 118 . 1 1 16 16 SER N N 15 116.252 0.000 . 1 . . . . A 16 SER N . 30419 1 119 . 1 1 17 17 VAL H H 1 7.304 0.002 . 1 . . . . A 17 VAL H . 30419 1 120 . 1 1 17 17 VAL HA H 1 4.509 0.001 . 1 . . . . A 17 VAL HA . 30419 1 121 . 1 1 17 17 VAL HB H 1 2.385 0.001 . 1 . . . . A 17 VAL HB . 30419 1 122 . 1 1 17 17 VAL HG11 H 1 0.667 0.000 . 2 . . . . A 17 VAL HG11 . 30419 1 123 . 1 1 17 17 VAL HG12 H 1 0.667 0.000 . 2 . . . . A 17 VAL HG12 . 30419 1 124 . 1 1 17 17 VAL HG13 H 1 0.667 0.000 . 2 . . . . A 17 VAL HG13 . 30419 1 125 . 1 1 17 17 VAL HG21 H 1 0.621 0.000 . 2 . . . . A 17 VAL HG21 . 30419 1 126 . 1 1 17 17 VAL HG22 H 1 0.621 0.000 . 2 . . . . A 17 VAL HG22 . 30419 1 127 . 1 1 17 17 VAL HG23 H 1 0.621 0.000 . 2 . . . . A 17 VAL HG23 . 30419 1 128 . 1 1 17 17 VAL N N 15 111.048 0.000 . 1 . . . . A 17 VAL N . 30419 1 129 . 1 1 18 18 GLY H H 1 7.412 0.001 . 1 . . . . A 18 GLY H . 30419 1 130 . 1 1 18 18 GLY HA2 H 1 4.319 0.001 . 2 . . . . A 18 GLY HA2 . 30419 1 131 . 1 1 18 18 GLY HA3 H 1 3.998 0.000 . 2 . . . . A 18 GLY HA3 . 30419 1 132 . 1 1 18 18 GLY N N 15 107.839 0.000 . 1 . . . . A 18 GLY N . 30419 1 133 . 1 1 19 19 ASN H H 1 8.203 0.001 . 1 . . . . A 19 ASN H . 30419 1 134 . 1 1 19 19 ASN HA H 1 5.038 0.001 . 1 . . . . A 19 ASN HA . 30419 1 135 . 1 1 19 19 ASN HB2 H 1 2.110 0.001 . 1 . . . . A 19 ASN HB2 . 30419 1 136 . 1 1 19 19 ASN HB3 H 1 2.819 0.001 . 1 . . . . A 19 ASN HB3 . 30419 1 137 . 1 1 19 19 ASN HD21 H 1 6.937 0.002 . 1 . . . . A 19 ASN HD21 . 30419 1 138 . 1 1 19 19 ASN HD22 H 1 7.049 0.002 . 1 . . . . A 19 ASN HD22 . 30419 1 139 . 1 1 19 19 ASN N N 15 116.457 0.000 . 1 . . . . A 19 ASN N . 30419 1 140 . 1 1 19 19 ASN ND2 N 15 110.079 0.000 . 1 . . . . A 19 ASN ND2 . 30419 1 141 . 1 1 20 20 CYS H H 1 8.611 0.001 . 1 . . . . A 20 CYS H . 30419 1 142 . 1 1 20 20 CYS HA H 1 4.556 0.000 . 1 . . . . A 20 CYS HA . 30419 1 143 . 1 1 20 20 CYS HB2 H 1 3.169 0.000 . 1 . . . . A 20 CYS HB2 . 30419 1 144 . 1 1 20 20 CYS HB3 H 1 3.083 0.000 . 1 . . . . A 20 CYS HB3 . 30419 1 145 . 1 1 20 20 CYS N N 15 117.421 0.000 . 1 . . . . A 20 CYS N . 30419 1 146 . 1 1 21 21 SER H H 1 7.563 0.001 . 1 . . . . A 21 SER H . 30419 1 147 . 1 1 21 21 SER HA H 1 4.361 0.001 . 1 . . . . A 21 SER HA . 30419 1 148 . 1 1 21 21 SER HB2 H 1 3.923 0.000 . 2 . . . . A 21 SER HB2 . 30419 1 149 . 1 1 21 21 SER HB3 H 1 4.051 0.000 . 2 . . . . A 21 SER HB3 . 30419 1 150 . 1 1 21 21 SER N N 15 110.922 0.000 . 1 . . . . A 21 SER N . 30419 1 151 . 1 1 22 22 SER H H 1 7.807 0.001 . 1 . . . . A 22 SER H . 30419 1 152 . 1 1 22 22 SER HA H 1 4.694 0.001 . 1 . . . . A 22 SER HA . 30419 1 153 . 1 1 22 22 SER HB2 H 1 4.275 0.001 . 1 . . . . A 22 SER HB2 . 30419 1 154 . 1 1 22 22 SER HB3 H 1 4.275 0.001 . 1 . . . . A 22 SER HB3 . 30419 1 155 . 1 1 22 22 SER HG H 1 5.851 0.000 . 1 . . . . A 22 SER HG . 30419 1 156 . 1 1 22 22 SER N N 15 118.095 0.000 . 1 . . . . A 22 SER N . 30419 1 157 . 1 1 23 23 GLU H H 1 9.192 0.001 . 1 . . . . A 23 GLU H . 30419 1 158 . 1 1 23 23 GLU HA H 1 3.907 0.001 . 1 . . . . A 23 GLU HA . 30419 1 159 . 1 1 23 23 GLU HB2 H 1 2.121 0.002 . 2 . . . . A 23 GLU HB2 . 30419 1 160 . 1 1 23 23 GLU HB3 H 1 2.011 0.001 . 2 . . . . A 23 GLU HB3 . 30419 1 161 . 1 1 23 23 GLU HG2 H 1 2.325 0.001 . 1 . . . . A 23 GLU HG2 . 30419 1 162 . 1 1 23 23 GLU HG3 H 1 2.325 0.001 . 1 . . . . A 23 GLU HG3 . 30419 1 163 . 1 1 23 23 GLU N N 15 127.781 0.000 . 1 . . . . A 23 GLU N . 30419 1 164 . 1 1 24 24 LYS H H 1 8.377 0.001 . 1 . . . . A 24 LYS H . 30419 1 165 . 1 1 24 24 LYS HA H 1 3.838 0.000 . 1 . . . . A 24 LYS HA . 30419 1 166 . 1 1 24 24 LYS HB2 H 1 1.821 0.002 . 2 . . . . A 24 LYS HB2 . 30419 1 167 . 1 1 24 24 LYS HB3 H 1 1.331 0.001 . 2 . . . . A 24 LYS HB3 . 30419 1 168 . 1 1 24 24 LYS HG2 H 1 1.104 0.000 . 2 . . . . A 24 LYS HG2 . 30419 1 169 . 1 1 24 24 LYS HG3 H 1 0.486 0.001 . 2 . . . . A 24 LYS HG3 . 30419 1 170 . 1 1 24 24 LYS HD2 H 1 1.560 0.000 . 1 . . . . A 24 LYS HD2 . 30419 1 171 . 1 1 24 24 LYS HD3 H 1 1.560 0.000 . 1 . . . . A 24 LYS HD3 . 30419 1 172 . 1 1 24 24 LYS HE2 H 1 2.882 0.002 . 2 . . . . A 24 LYS HE2 . 30419 1 173 . 1 1 24 24 LYS HE3 H 1 2.815 0.000 . 2 . . . . A 24 LYS HE3 . 30419 1 174 . 1 1 24 24 LYS N N 15 116.904 0.000 . 1 . . . . A 24 LYS N . 30419 1 175 . 1 1 25 25 TYR H H 1 7.121 0.001 . 1 . . . . A 25 TYR H . 30419 1 176 . 1 1 25 25 TYR HA H 1 4.075 0.002 . 1 . . . . A 25 TYR HA . 30419 1 177 . 1 1 25 25 TYR HB2 H 1 3.099 0.001 . 1 . . . . A 25 TYR HB2 . 30419 1 178 . 1 1 25 25 TYR HB3 H 1 2.943 0.000 . 1 . . . . A 25 TYR HB3 . 30419 1 179 . 1 1 25 25 TYR HD1 H 1 7.262 0.000 . 1 . . . . A 25 TYR HD1 . 30419 1 180 . 1 1 25 25 TYR HD2 H 1 7.262 0.000 . 1 . . . . A 25 TYR HD2 . 30419 1 181 . 1 1 25 25 TYR HE1 H 1 6.873 0.001 . 1 . . . . A 25 TYR HE1 . 30419 1 182 . 1 1 25 25 TYR HE2 H 1 6.873 0.001 . 1 . . . . A 25 TYR HE2 . 30419 1 183 . 1 1 25 25 TYR N N 15 116.273 0.000 . 1 . . . . A 25 TYR N . 30419 1 184 . 1 1 26 26 LYS H H 1 8.381 0.001 . 1 . . . . A 26 LYS H . 30419 1 185 . 1 1 26 26 LYS HA H 1 3.637 0.001 . 1 . . . . A 26 LYS HA . 30419 1 186 . 1 1 26 26 LYS HB2 H 1 1.803 0.000 . 2 . . . . A 26 LYS HB2 . 30419 1 187 . 1 1 26 26 LYS HB3 H 1 1.666 0.000 . 2 . . . . A 26 LYS HB3 . 30419 1 188 . 1 1 26 26 LYS HG2 H 1 1.252 0.000 . 1 . . . . A 26 LYS HG2 . 30419 1 189 . 1 1 26 26 LYS HG3 H 1 1.252 0.000 . 1 . . . . A 26 LYS HG3 . 30419 1 190 . 1 1 26 26 LYS HD2 H 1 1.593 0.000 . 1 . . . . A 26 LYS HD2 . 30419 1 191 . 1 1 26 26 LYS HD3 H 1 1.593 0.000 . 1 . . . . A 26 LYS HD3 . 30419 1 192 . 1 1 26 26 LYS HE2 H 1 2.910 0.001 . 1 . . . . A 26 LYS HE2 . 30419 1 193 . 1 1 26 26 LYS HE3 H 1 2.910 0.001 . 1 . . . . A 26 LYS HE3 . 30419 1 194 . 1 1 26 26 LYS N N 15 122.853 0.000 . 1 . . . . A 26 LYS N . 30419 1 195 . 1 1 27 27 ARG H H 1 7.724 0.001 . 1 . . . . A 27 ARG H . 30419 1 196 . 1 1 27 27 ARG HA H 1 4.101 0.000 . 1 . . . . A 27 ARG HA . 30419 1 197 . 1 1 27 27 ARG HB2 H 1 1.729 0.001 . 2 . . . . A 27 ARG HB2 . 30419 1 198 . 1 1 27 27 ARG HB3 H 1 1.674 0.000 . 2 . . . . A 27 ARG HB3 . 30419 1 199 . 1 1 27 27 ARG HG2 H 1 1.656 0.001 . 2 . . . . A 27 ARG HG2 . 30419 1 200 . 1 1 27 27 ARG HG3 H 1 1.544 0.000 . 2 . . . . A 27 ARG HG3 . 30419 1 201 . 1 1 27 27 ARG HD2 H 1 3.108 0.000 . 1 . . . . A 27 ARG HD2 . 30419 1 202 . 1 1 27 27 ARG HD3 H 1 3.108 0.000 . 1 . . . . A 27 ARG HD3 . 30419 1 203 . 1 1 27 27 ARG HE H 1 7.511 0.001 . 1 . . . . A 27 ARG HE . 30419 1 204 . 1 1 27 27 ARG N N 15 111.757 0.000 . 1 . . . . A 27 ARG N . 30419 1 205 . 1 1 27 27 ARG NE N 15 84.8 0.000 . 1 . . . . A 27 ARG NE . 30419 1 206 . 1 1 28 28 ASN H H 1 7.117 0.001 . 1 . . . . A 28 ASN H . 30419 1 207 . 1 1 28 28 ASN HA H 1 4.559 0.000 . 1 . . . . A 28 ASN HA . 30419 1 208 . 1 1 28 28 ASN HB2 H 1 1.555 0.000 . 1 . . . . A 28 ASN HB2 . 30419 1 209 . 1 1 28 28 ASN HB3 H 1 0.872 0.001 . 1 . . . . A 28 ASN HB3 . 30419 1 210 . 1 1 28 28 ASN HD21 H 1 6.969 0.002 . 1 . . . . A 28 ASN HD21 . 30419 1 211 . 1 1 28 28 ASN HD22 H 1 7.178 0.001 . 1 . . . . A 28 ASN HD22 . 30419 1 212 . 1 1 28 28 ASN N N 15 113.368 0.000 . 1 . . . . A 28 ASN N . 30419 1 213 . 1 1 28 28 ASN ND2 N 15 115.387 0.002 . 1 . . . . A 28 ASN ND2 . 30419 1 214 . 1 1 29 29 CYS H H 1 8.100 0.002 . 1 . . . . A 29 CYS H . 30419 1 215 . 1 1 29 29 CYS HA H 1 5.306 0.001 . 1 . . . . A 29 CYS HA . 30419 1 216 . 1 1 29 29 CYS HB2 H 1 3.434 0.002 . 1 . . . . A 29 CYS HB2 . 30419 1 217 . 1 1 29 29 CYS HB3 H 1 3.185 0.001 . 1 . . . . A 29 CYS HB3 . 30419 1 218 . 1 1 29 29 CYS N N 15 123.476 0.000 . 1 . . . . A 29 CYS N . 30419 1 219 . 1 1 30 30 ALA H H 1 9.294 0.002 . 1 . . . . A 30 ALA H . 30419 1 220 . 1 1 30 30 ALA HA H 1 3.985 0.000 . 1 . . . . A 30 ALA HA . 30419 1 221 . 1 1 30 30 ALA HB1 H 1 1.414 0.001 . 1 . . . . A 30 ALA HB1 . 30419 1 222 . 1 1 30 30 ALA HB2 H 1 1.414 0.001 . 1 . . . . A 30 ALA HB2 . 30419 1 223 . 1 1 30 30 ALA HB3 H 1 1.414 0.001 . 1 . . . . A 30 ALA HB3 . 30419 1 224 . 1 1 30 30 ALA N N 15 123.715 0.000 . 1 . . . . A 30 ALA N . 30419 1 225 . 1 1 31 31 ILE H H 1 7.732 0.001 . 1 . . . . A 31 ILE H . 30419 1 226 . 1 1 31 31 ILE HA H 1 4.074 0.002 . 1 . . . . A 31 ILE HA . 30419 1 227 . 1 1 31 31 ILE HB H 1 1.822 0.001 . 1 . . . . A 31 ILE HB . 30419 1 228 . 1 1 31 31 ILE HG12 H 1 1.137 0.001 . 1 . . . . A 31 ILE HG12 . 30419 1 229 . 1 1 31 31 ILE HG13 H 1 1.451 0.000 . 1 . . . . A 31 ILE HG13 . 30419 1 230 . 1 1 31 31 ILE HG21 H 1 0.850 0.000 . 1 . . . . A 31 ILE HG21 . 30419 1 231 . 1 1 31 31 ILE HG22 H 1 0.850 0.000 . 1 . . . . A 31 ILE HG22 . 30419 1 232 . 1 1 31 31 ILE HG23 H 1 0.850 0.000 . 1 . . . . A 31 ILE HG23 . 30419 1 233 . 1 1 31 31 ILE HD11 H 1 0.835 0.001 . 1 . . . . A 31 ILE HD11 . 30419 1 234 . 1 1 31 31 ILE HD12 H 1 0.835 0.001 . 1 . . . . A 31 ILE HD12 . 30419 1 235 . 1 1 31 31 ILE HD13 H 1 0.835 0.001 . 1 . . . . A 31 ILE HD13 . 30419 1 236 . 1 1 31 31 ILE N N 15 115.212 0.000 . 1 . . . . A 31 ILE N . 30419 1 237 . 1 1 32 32 THR H H 1 9.917 0.001 . 1 . . . . A 32 THR H . 30419 1 238 . 1 1 32 32 THR HA H 1 3.795 0.002 . 1 . . . . A 32 THR HA . 30419 1 239 . 1 1 32 32 THR HB H 1 3.990 0.001 . 1 . . . . A 32 THR HB . 30419 1 240 . 1 1 32 32 THR HG21 H 1 1.056 0.001 . 1 . . . . A 32 THR HG21 . 30419 1 241 . 1 1 32 32 THR HG22 H 1 1.056 0.001 . 1 . . . . A 32 THR HG22 . 30419 1 242 . 1 1 32 32 THR HG23 H 1 1.056 0.001 . 1 . . . . A 32 THR HG23 . 30419 1 243 . 1 1 32 32 THR N N 15 124.839 0.000 . 1 . . . . A 32 THR N . 30419 1 244 . 1 1 33 33 CYS H H 1 9.267 0.001 . 1 . . . . A 33 CYS H . 30419 1 245 . 1 1 33 33 CYS HA H 1 4.850 0.001 . 1 . . . . A 33 CYS HA . 30419 1 246 . 1 1 33 33 CYS HB2 H 1 2.839 0.001 . 1 . . . . A 33 CYS HB2 . 30419 1 247 . 1 1 33 33 CYS HB3 H 1 3.277 0.001 . 1 . . . . A 33 CYS HB3 . 30419 1 248 . 1 1 33 33 CYS N N 15 113.494 0.000 . 1 . . . . A 33 CYS N . 30419 1 249 . 1 1 34 34 GLY H H 1 7.775 0.001 . 1 . . . . A 34 GLY H . 30419 1 250 . 1 1 34 34 GLY HA2 H 1 3.916 0.000 . 2 . . . . A 34 GLY HA2 . 30419 1 251 . 1 1 34 34 GLY HA3 H 1 4.091 0.000 . 2 . . . . A 34 GLY HA3 . 30419 1 252 . 1 1 34 34 GLY N N 15 111.740 0.000 . 1 . . . . A 34 GLY N . 30419 1 253 . 1 1 35 35 ALA H H 1 9.170 0.001 . 1 . . . . A 35 ALA H . 30419 1 254 . 1 1 35 35 ALA HA H 1 4.596 0.000 . 1 . . . . A 35 ALA HA . 30419 1 255 . 1 1 35 35 ALA HB1 H 1 1.375 0.002 . 1 . . . . A 35 ALA HB1 . 30419 1 256 . 1 1 35 35 ALA HB2 H 1 1.375 0.002 . 1 . . . . A 35 ALA HB2 . 30419 1 257 . 1 1 35 35 ALA HB3 H 1 1.375 0.002 . 1 . . . . A 35 ALA HB3 . 30419 1 258 . 1 1 35 35 ALA N N 15 123.161 0.000 . 1 . . . . A 35 ALA N . 30419 1 259 . 1 1 36 36 CYS H H 1 7.835 0.002 . 1 . . . . A 36 CYS H . 30419 1 260 . 1 1 36 36 CYS HA H 1 4.326 0.001 . 1 . . . . A 36 CYS HA . 30419 1 261 . 1 1 36 36 CYS HB2 H 1 3.071 0.000 . 1 . . . . A 36 CYS HB2 . 30419 1 262 . 1 1 36 36 CYS HB3 H 1 3.175 0.000 . 1 . . . . A 36 CYS HB3 . 30419 1 263 . 1 1 36 36 CYS N N 15 122.603 0.000 . 1 . . . . A 36 CYS N . 30419 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 30419 _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 6 _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 2 3.793 9.917 1 T 4.417e+06 0.00e+00 a 0 504 502 0 3 3.991 9.917 1 T 1.093e+07 0.00e+00 a 0 506 502 0 4 1.056 9.917 1 T 1.934e+06 0.00e+00 a 0 507 502 0 5 4.849 9.267 1 T 2.061e+06 0.00e+00 a 0 518 516 0 6 9.269 7.775 1 T 4.672e+06 0.00e+00 a 0 516 527 0 7 3.916 7.776 1 T 6.082e+06 0.00e+00 a 0 529 527 0 8 4.091 7.775 1 T 1.038e+07 0.00e+00 a 0 530 527 0 10 9.169 7.776 1 T 5.586e+06 0.00e+00 a 0 534 527 0 11 4.596 9.170 1 T 2.826e+06 0.00e+00 a 0 536 534 0 12 1.377 9.169 1 T 7.199e+06 0.00e+00 a 0 537 534 0 13 3.793 9.267 1 T 1.283e+06 0.00e+00 a 0 504 516 0 14 3.992 9.267 1 T 5.441e+06 0.00e+00 a 0 506 516 0 15 1.055 9.268 1 T 2.815e+06 0.00e+00 a 0 507 516 0 16 4.852 7.776 1 T 9.015e+05 0.00e+00 a 0 518 527 0 19 4.091 9.172 1 T 9.031e+06 0.00e+00 a 0 530 534 0 20 3.916 9.170 1 T 1.516e+06 0.00e+00 a 0 529 534 0 21 9.171 7.834 1 T 9.279e+06 0.00e+00 a 0 534 544 0 22 4.327 7.834 1 T 3.306e+06 0.00e+00 a 0 546 544 0 23 4.596 7.834 1 T 3.104e+06 0.00e+00 a 0 536 544 0 26 1.376 7.835 1 T 2.603e+06 0.00e+00 a 0 537 544 0 28 4.075 7.733 1 T 3.668e+06 0.00e+00 a 0 483 481 0 30 7.732 9.293 1 T 4.153e+06 0.00e+00 a 0 481 471 0 31 3.985 9.293 1 T 6.160e+06 0.00e+00 a 0 473 471 0 34 1.414 9.293 1 T 1.515e+07 0.00e+00 a 0 474 471 0 36 1.413 7.732 1 T 3.697e+06 0.00e+00 a 0 474 481 0 37 3.985 7.733 1 T 1.505e+06 0.00e+00 a 0 473 481 0 38 8.099 9.293 1 T 4.989e+06 0.00e+00 a 0 460 471 0 39 5.306 9.293 1 T 6.148e+06 0.00e+00 a 0 462 471 0 40 5.307 8.099 1 T 2.157e+06 0.00e+00 a 0 462 460 0 42 8.100 7.117 1 T 7.620e+06 0.00e+00 a 0 460 445 0 44 4.559 7.117 1 T 2.936e+06 0.00e+00 a 0 447 445 0 46 4.559 8.100 1 T 1.074e+06 0.00e+00 a 0 447 460 0 47 7.724 7.117 1 T 6.364e+06 0.00e+00 a 0 418 445 0 48 4.101 7.724 1 T 7.982e+06 0.00e+00 a 0 420 418 0 50 4.101 7.118 1 T 5.155e+06 0.00e+00 a 0 420 445 0 51 8.381 7.723 1 T 7.141e+06 0.00e+00 a 0 392 418 0 52 3.637 8.381 1 T 4.459e+06 0.00e+00 a 0 394 392 0 53 3.636 7.723 1 T 1.392e+06 0.00e+00 a 0 394 418 0 54 4.076 8.380 1 T 1.601e+06 0.00e+00 a 0 370 392 0 56 4.076 7.121 1 T 6.110e+06 0.00e+00 a 0 370 368 0 57 8.204 8.611 1 T 6.643e+06 0.00e+00 a 0 278 293 0 58 4.556 8.610 1 T 4.047e+06 0.00e+00 a 0 295 293 0 59 7.564 8.611 1 T 5.467e+06 0.00e+00 a 0 304 293 0 60 4.556 7.564 1 T 1.330e+06 0.00e+00 a 0 295 304 0 61 4.362 7.564 1 T 4.935e+06 0.00e+00 a 0 306 304 0 62 5.038 8.611 1 T 2.131e+06 0.00e+00 a 0 280 293 0 63 5.038 8.201 1 T 3.369e+06 0.00e+00 a 0 280 278 0 64 8.204 7.412 1 T 6.478e+06 0.00e+00 a 0 278 271 0 65 4.319 7.412 1 T 3.550e+06 0.00e+00 a 0 273 271 0 66 3.998 7.412 1 T 1.120e+07 0.00e+00 a 0 274 271 0 67 4.318 8.204 1 T 1.647e+06 0.00e+00 a 0 273 278 0 68 3.998 8.204 1 T 2.253e+06 0.00e+00 a 0 274 278 0 70 7.303 7.412 1 T 4.262e+06 0.00e+00 a 0 253 271 0 71 2.385 7.303 1 T 1.601e+06 0.00e+00 a 0 257 253 0 72 4.509 7.303 1 T 4.216e+06 0.00e+00 a 0 255 253 0 73 4.509 7.411 1 T 2.085e+06 0.00e+00 a 0 255 271 0 74 2.385 7.412 1 T 4.544e+05 0.00e+00 a 0 257 271 0 76 7.304 0.667 1 T 9.301e+06 0.00e+00 a 0 253 258 0 77 7.304 0.621 1 T 4.616e+06 0.00e+00 a 0 253 259 0 80 7.412 0.667 1 T 1.377e+06 0.00e+00 a 0 271 258 0 81 7.412 0.621 1 T 4.452e+05 0.00e+00 a 0 271 259 0 82 7.307 7.911 1 T 6.015e+06 0.00e+00 a 0 253 242 0 83 4.217 7.911 1 T 5.831e+06 0.00e+00 a 0 244 242 0 84 3.985 7.911 1 T 1.365e+07 0.00e+00 a 0 248 242 0 85 4.217 7.305 1 T 1.160e+06 0.00e+00 a 0 244 253 0 86 3.985 7.307 1 T 2.847e+06 0.00e+00 a 0 248 253 0 90 7.909 8.062 1 T 4.612e+06 0.00e+00 a 0 242 216 0 91 4.126 8.062 1 T 6.028e+06 0.00e+00 a 0 218 216 0 92 4.126 7.912 1 T 1.606e+06 0.00e+00 a 0 218 242 0 93 3.749 8.061 1 T 2.241e+06 0.00e+00 a 0 208 216 0 94 3.749 8.046 1 T 6.251e+06 0.00e+00 a 0 208 206 0 95 0.855 8.045 1 T 1.751e+07 0.00e+00 a 0 209 206 0 100 7.813 8.045 1 T 6.786e+06 0.00e+00 a 0 189 206 0 101 4.327 8.044 1 T 1.733e+06 0.00e+00 a 0 191 206 0 102 4.327 7.813 1 T 6.585e+06 0.00e+00 a 0 191 189 0 103 3.358 7.815 1 T 1.963e+07 0.00e+00 a 0 195 189 0 104 9.278 8.427 1 T 6.769e+06 0.00e+00 a 0 162 151 0 106 9.279 7.814 1 T 7.086e+06 0.00e+00 a 0 162 189 0 107 3.903 9.277 1 T 5.538e+06 0.00e+00 a 0 164 162 0 108 3.903 7.814 1 T 2.219e+06 0.00e+00 a 0 164 189 0 109 3.358 8.045 1 T 9.560e+06 0.00e+00 a 0 195 206 0 110 4.779 8.427 1 T 2.558e+06 0.00e+00 a 0 153 151 0 111 4.780 9.279 1 T 1.389e+06 0.00e+00 a 0 153 162 0 112 2.934 8.429 1 T 1.198e+07 0.00e+00 a 0 157 151 0 113 2.934 9.277 1 T 6.245e+06 0.00e+00 a 0 157 162 0 117 7.231 8.427 1 T 1.081e+07 0.00e+00 a 0 137 151 0 118 4.087 7.231 1 T 7.504e+06 0.00e+00 a 0 139 137 0 119 4.083 8.427 1 T 2.211e+06 0.00e+00 a 0 139 151 0 120 4.437 7.230 1 T 1.064e+07 0.00e+00 a 0 141 137 0 121 4.438 8.428 1 T 8.640e+06 0.00e+00 a 0 141 151 0 122 1.282 7.231 1 T 5.400e+06 0.00e+00 a 0 142 137 0 123 1.282 8.427 1 T 2.327e+06 0.00e+00 a 0 142 151 0 125 7.230 9.176 1 T 5.962e+06 0.00e+00 a 0 137 127 0 126 4.085 9.176 1 T 1.036e+07 0.00e+00 a 0 129 127 0 127 4.085 7.231 1 T 7.504e+06 0.00e+00 a 0 129 137 0 129 1.472 7.231 1 T 4.956e+06 0.00e+00 a 0 130 137 0 130 8.725 9.175 1 T 3.925e+06 0.00e+00 a 0 117 127 0 131 4.239 8.725 1 T 7.814e+06 0.00e+00 a 0 119 117 0 132 4.239 9.175 1 T 1.741e+06 0.00e+00 a 0 119 127 0 133 1.490 8.725 1 T 1.807e+07 0.00e+00 a 0 120 117 0 135 8.245 8.082 1 T 9.290e+06 0.00e+00 a 0 60 78 0 136 5.236 8.083 1 T 3.171e+06 0.00e+00 a 0 80 78 0 137 3.953 8.243 1 T 2.280e+06 0.00e+00 a 0 62 60 0 138 3.958 8.083 1 T 1.630e+06 0.00e+00 a 0 62 78 0 140 2.060 8.083 1 T 6.220e+06 0.00e+00 a 0 64 78 0 141 2.060 8.242 1 T 5.197e+06 0.00e+00 a 0 64 60 0 144 8.242 1.064 1 T 5.374e+06 0.00e+00 a 0 60 65 0 145 8.242 1.006 1 T 1.121e+06 0.00e+00 a 0 60 66 0 146 8.083 1.064 1 T 2.176e+06 0.00e+00 a 0 78 65 0 147 8.083 1.006 1 T 1.534e+06 0.00e+00 a 0 78 66 0 148 8.808 8.245 1 T 3.812e+05 0.00e+00 a 0 48 60 0 151 8.808 8.318 1 T 5.858e+05 0.00e+00 a 0 48 22 0 153 4.647 8.318 1 T 2.321e+06 0.00e+00 a 0 24 22 0 154 4.780 8.243 1 T 4.840e+06 0.00e+00 a 0 50 60 0 155 4.780 8.808 1 T 1.858e+06 0.00e+00 a 0 50 48 0 156 4.647 8.807 1 T 1.542e+07 0.00e+00 a 0 24 48 0 159 8.816 8.318 1 T 5.913e+05 0.00e+00 a 0 11 22 0 160 4.583 8.318 1 T 1.677e+07 0.00e+00 a 0 13 22 0 161 4.581 8.817 1 T 4.678e+05 0.00e+00 a 0 13 11 0 165 4.694 9.192 1 T 1.704e+07 0.00e+00 a 0 317 326 0 166 7.807 9.192 1 T 1.164e+06 0.00e+00 a 0 315 326 0 167 4.694 7.808 1 T 5.749e+06 0.00e+00 a 0 317 315 0 168 7.564 7.808 1 T 5.749e+06 0.00e+00 a 0 304 315 0 170 4.361 7.808 1 T 3.252e+06 0.00e+00 a 0 306 315 0 171 4.276 7.808 1 T 9.635e+06 0.00e+00 a 0 321 315 0 172 4.275 9.192 1 T 3.779e+06 0.00e+00 a 0 321 326 0 173 3.906 9.192 1 T 6.144e+06 0.00e+00 a 0 328 326 0 174 3.838 8.377 1 T 6.323e+06 0.00e+00 a 0 344 342 0 175 7.121 8.381 1 T 1.655e+07 0.00e+00 a 0 368 392 0 176 7.121 8.377 1 T 1.713e+07 0.00e+00 a 0 368 342 0 177 3.838 7.121 1 T 1.292e+06 0.00e+00 a 0 344 368 0 178 3.906 8.377 1 T 4.235e+06 0.00e+00 a 0 328 342 0 179 9.192 8.377 1 T 3.286e+06 0.00e+00 a 0 326 342 0 180 5.236 4.040 1 T 9.864e+06 0.00e+00 a 0 80 112 0 181 5.237 3.501 1 T 3.227e+06 0.00e+00 a 0 80 113 0 182 4.525 4.041 1 T 5.826e+05 0.00e+00 a 0 103 112 0 183 4.525 3.501 1 T 2.667e+05 0.00e+00 a 0 103 113 0 184 2.146 3.501 1 T 4.188e+06 0.00e+00 a 0 111 113 0 188 4.525 8.725 1 T 2.248e+07 0.00e+00 a 0 103 117 0 192 4.437 3.503 1 T 1.890e+06 0.00e+00 a 0 141 113 0 193 4.524 4.239 1 T 3.470e+05 0.00e+00 a 0 103 119 0 195 2.325 9.192 1 T 2.851e+06 0.00e+00 a 0 336 326 0 196 2.122 9.192 1 T 9.086e+06 0.00e+00 a 0 330 326 0 197 2.011 9.192 1 T 5.640e+06 0.00e+00 a 0 331 326 0 198 2.328 8.377 1 T 1.322e+06 0.00e+00 a 0 336 342 0 199 2.122 8.377 1 T 2.571e+06 0.00e+00 a 0 330 342 0 200 2.012 8.377 1 T 4.230e+06 0.00e+00 a 0 331 342 0 201 2.325 7.120 1 T 1.060e+05 0.00e+00 a 0 336 368 0 202 2.324 3.838 1 T 2.752e+05 0.00e+00 a 0 336 344 0 203 2.122 3.838 1 T 1.091e+05 0.00e+00 a 0 330 344 0 204 2.011 3.838 1 T 2.258e+05 0.00e+00 a 0 331 344 0 205 2.010 2.323 1 T 6.915e+06 0.00e+00 a 0 331 336 0 206 2.122 2.324 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9.193 1 T 3.774e+05 0.00e+00 a 0 368 326 0 244 4.559 9.293 1 T 7.220e+05 0.00e+00 a 0 447 471 0 248 4.127 8.203 1 T 1.179e+06 0.00e+00 a 0 218 278 0 258 8.099 7.723 1 T 7.294e+05 0.00e+00 a 0 460 418 0 259 8.204 7.564 1 T 3.499e+05 0.00e+00 a 0 278 304 0 261 8.204 7.303 1 T 1.091e+06 0.00e+00 a 0 278 253 0 265 7.122 7.807 1 T 3.659e+05 0.00e+00 a 0 368 315 0 269 5.307 8.242 1 T 1.162e+06 0.00e+00 a 0 462 60 0 270 5.307 8.808 1 T 2.574e+05 0.00e+00 a 0 462 48 0 271 5.307 7.730 1 T 6.971e+05 0.00e+00 a 0 462 481 0 273 4.782 8.044 1 T 1.527e+06 0.00e+00 a 0 153 206 0 274 4.781 8.084 1 T 7.991e+05 0.00e+00 a 0 50 78 0 276 2.384 8.202 1 T 3.151e+05 0.00e+00 a 0 257 278 0 282 2.944 8.817 1 T 5.895e+05 0.00e+00 a 0 16 11 0 285 0.855 8.062 1 T 9.596e+06 0.00e+00 a 0 209 216 0 286 0.854 7.911 1 T 5.761e+05 0.00e+00 a 0 209 242 0 287 0.853 8.203 1 T 9.866e+05 0.00e+00 a 0 209 278 0 290 3.750 0.667 1 T 8.077e+06 0.00e+00 a 0 208 258 0 291 3.749 0.622 1 T 6.581e+05 0.00e+00 a 0 208 259 0 292 2.818 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3.254 8.817 1 T 5.506e+05 0.00e+00 a 0 15 11 0 341 3.637 8.099 1 T 4.087e+05 0.00e+00 a 0 394 460 0 342 3.637 7.116 1 T 4.750e+05 0.00e+00 a 0 394 445 0 343 3.838 7.724 1 T 9.230e+05 0.00e+00 a 0 344 418 0 345 3.793 7.775 1 T 5.904e+05 0.00e+00 a 0 504 527 0 349 7.117 9.294 1 T 4.885e+05 0.00e+00 a 0 445 471 0 350 8.243 9.294 1 T 1.149e+06 0.00e+00 a 0 60 471 0 353 7.230 8.725 1 T 7.125e+05 0.00e+00 a 0 137 117 0 357 7.909 7.411 1 T 3.928e+05 0.00e+00 a 0 242 271 0 360 7.733 8.807 1 T 7.002e+05 0.00e+00 a 0 481 48 0 361 7.232 9.277 1 T 8.945e+05 0.00e+00 a 0 137 162 0 364 3.433 9.917 1 T 4.444e+05 0.00e+00 a 0 464 502 0 369 8.203 0.666 1 T 3.223e+06 0.00e+00 a 0 278 258 0 370 8.202 0.621 1 T 3.536e+05 0.00e+00 a 0 278 259 0 372 4.239 9.278 1 T 1.291e+06 0.00e+00 a 0 119 162 0 373 4.437 9.276 1 T 3.802e+05 0.00e+00 a 0 141 162 0 374 4.085 9.277 1 T 3.211e+06 0.00e+00 a 0 129 162 0 375 1.472 9.176 1 T 2.353e+07 0.00e+00 a 0 130 127 0 376 1.471 9.278 1 T 1.018e+06 0.00e+00 a 0 130 162 0 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1 T 5.198e+05 0.00e+00 a 0 464 471 0 482 3.185 9.293 1 T 7.725e+05 0.00e+00 a 0 465 471 0 483 3.184 9.917 1 T 1.462e+06 0.00e+00 a 0 465 502 0 484 0.850 1.823 1 T 1.231e+06 0.00e+00 a 0 486 485 0 485 0.835 1.137 1 T 1.326e+07 0.00e+00 a 0 495 492 0 486 0.835 1.451 1 T 5.236e+06 0.00e+00 a 0 495 493 0 487 0.850 7.733 1 T 2.163e+06 0.00e+00 a 0 486 481 0 488 1.137 7.734 1 T 1.886e+06 0.00e+00 a 0 492 481 0 489 1.451 7.733 1 T 2.393e+06 0.00e+00 a 0 493 481 0 490 1.823 7.733 1 T 9.533e+06 0.00e+00 a 0 485 481 0 491 1.822 9.917 1 T 7.583e+06 0.00e+00 a 0 485 502 0 492 0.835 9.916 1 T 3.525e+06 0.00e+00 a 0 495 502 0 493 1.137 9.916 1 T 3.872e+05 0.00e+00 a 0 492 502 0 494 1.451 9.916 1 T 7.333e+05 0.00e+00 a 0 493 502 0 495 1.414 9.917 1 T 8.343e+05 0.00e+00 a 0 474 502 0 496 3.436 9.267 1 T 9.136e+05 0.00e+00 a 0 464 516 0 497 5.307 9.267 1 T 5.047e+05 0.00e+00 a 0 462 516 0 499 5.304 7.116 1 T 2.651e+05 0.00e+00 a 0 462 445 0 503 4.275 7.121 1 T 1.610e+06 0.00e+00 a 0 321 368 0 504 4.275 7.262 1 T 6.255e+06 0.00e+00 a 0 321 375 0 505 4.275 6.872 1 T 7.867e+05 0.00e+00 a 0 321 376 0 506 7.121 3.906 1 T 4.460e+05 0.00e+00 a 0 368 328 0 508 4.239 7.231 1 T 5.854e+05 0.00e+00 a 0 119 137 0 510 3.436 5.307 1 T 1.804e+06 0.00e+00 a 0 464 462 0 511 3.185 5.307 1 T 3.802e+06 0.00e+00 a 0 465 462 0 512 4.126 8.611 1 T 2.911e+06 0.00e+00 a 0 218 293 0 513 3.998 8.611 1 T 1.230e+06 0.00e+00 a 0 274 293 0 514 3.793 3.988 1 T 6.510e+06 0.00e+00 a 0 504 506 0 515 1.056 3.793 1 T 7.493e+06 0.00e+00 a 0 507 504 0 516 1.056 3.991 1 T 6.598e+06 0.00e+00 a 0 507 506 0 517 4.849 3.277 1 T 3.862e+05 0.00e+00 a 0 518 521 0 518 4.849 2.839 1 T 1.144e+06 0.00e+00 a 0 518 520 0 521 3.179 4.437 1 T 1.144e+06 0.00e+00 a 0 83 141 0 522 3.291 4.437 1 T 4.988e+05 0.00e+00 a 0 82 141 0 523 3.179 8.083 1 T 4.223e+06 0.00e+00 a 0 83 78 0 524 4.559 8.085 1 T 1.938e+06 0.00e+00 a 0 447 78 0 525 0.871 8.083 1 T 3.130e+06 0.00e+00 a 0 450 78 0 526 1.556 8.083 1 T 1.435e+06 0.00e+00 a 0 449 78 0 527 8.083 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1.349e+06 0.00e+00 a 0 422 456 0 962 1.560 7.063 1 T 4.527e+06 0.00e+00 a 0 356 86 0 963 1.554 7.240 1 T 2.025e+06 0.00e+00 a 0 449 85 0 965 2.110 7.303 1 T 2.378e+05 0.00e+00 a 0 282 253 0 966 3.186 3.436 1 T 1.851e+07 0.00e+00 a 0 465 464 0 967 3.989 5.307 1 T 7.546e+05 0.00e+00 a 0 506 462 0 969 2.935 3.433 1 T 2.551e+06 0.00e+00 a 0 157 464 0 971 3.277 2.839 1 T 1.697e+07 0.00e+00 a 0 521 520 0 973 3.083 9.266 1 T 2.325e+05 0.00e+00 a 0 298 516 0 975 2.145 8.427 1 T 2.382e+05 0.00e+00 a 0 111 151 0 976 1.985 8.724 1 T 2.260e+06 0.00e+00 a 0 106 117 0 977 2.569 4.041 1 T 6.018e+05 0.00e+00 a 0 105 112 0 978 1.985 4.043 1 T 7.303e+05 0.00e+00 a 0 106 112 0 979 2.573 3.500 1 T 5.025e+05 0.00e+00 a 0 105 113 0 980 1.983 3.501 1 T 1.110e+06 0.00e+00 a 0 106 113 0 981 1.982 4.436 1 T 4.255e+05 0.00e+00 a 0 106 141 0 982 2.146 4.525 1 T 6.991e+05 0.00e+00 a 0 111 103 0 983 2.573 4.525 1 T 1.141e+06 0.00e+00 a 0 105 103 0 984 2.145 5.236 1 T 5.823e+05 0.00e+00 a 0 111 80 0 985 2.569 7.230 1 T 1.098e+06 0.00e+00 a 0 105 137 0 986 1.984 7.230 1 T 3.823e+06 0.00e+00 a 0 106 137 0 987 1.984 8.427 1 T 6.389e+05 0.00e+00 a 0 106 151 0 988 2.572 8.427 1 T 1.426e+05 0.00e+00 a 0 105 151 0 989 2.571 8.724 1 T 3.368e+06 0.00e+00 a 0 105 117 0 990 2.572 9.176 1 T 1.133e+06 0.00e+00 a 0 105 127 0 991 1.984 9.175 1 T 2.372e+06 0.00e+00 a 0 106 127 0 992 4.436 9.175 1 T 3.991e+05 0.00e+00 a 0 141 127 0 993 5.233 2.574 1 T 1.575e+05 0.00e+00 a 0 80 105 0 994 5.233 1.985 1 T 1.937e+05 0.00e+00 a 0 80 106 0 995 4.524 1.984 1 T 2.071e+06 0.00e+00 a 0 103 106 0 996 1.985 2.573 1 T 1.555e+07 0.00e+00 a 0 106 105 0 997 2.145 2.574 1 T 4.402e+06 0.00e+00 a 0 111 105 0 998 1.983 4.525 1 T 1.005e+06 0.00e+00 a 0 106 103 0 1002 3.174 1.282 1 T 3.729e+06 0.00e+00 a 0 83 142 0 1003 3.290 1.281 1 T 1.977e+06 0.00e+00 a 0 82 142 0 1005 2.934 1.055 1 T 7.356e+06 0.00e+00 a 0 157 507 0 1006 3.183 1.056 1 T 1.922e+06 0.00e+00 a 0 465 507 0 1009 2.820 0.853 1 T 2.472e+06 0.00e+00 a 0 283 209 0 1011 3.186 3.795 1 T 1.469e+06 0.00e+00 a 0 465 504 0 1012 3.428 3.795 1 T 2.348e+05 0.00e+00 a 0 464 504 0 1013 2.935 3.795 1 T 1.811e+06 0.00e+00 a 0 157 504 0 1014 3.096 4.273 1 T 1.137e+06 0.00e+00 a 0 372 321 0 1015 3.358 4.088 1 T 3.613e+06 0.00e+00 a 0 195 139 0 1018 2.911 3.907 1 T 8.851e+05 0.00e+00 a 0 410 328 0 1019 2.840 3.985 1 T 1.161e+06 0.00e+00 a 0 520 473 0 1020 2.931 3.990 1 T 4.844e+06 0.00e+00 a 0 157 506 0 1025 1.666 3.839 1 T 7.951e+05 0.00e+00 a 0 397 344 0 1026 1.821 3.797 1 T 4.753e+05 0.00e+00 a 0 485 504 0 1027 1.727 3.798 1 T 2.978e+05 0.00e+00 a 0 422 504 0 1030 1.377 3.636 1 T 2.252e+06 0.00e+00 a 0 537 394 0 1035 4.125 7.412 1 T 6.653e+05 0.00e+00 a 0 218 271 0 1037 2.933 8.061 1 T 4.536e+05 0.00e+00 a 0 157 216 0 1042 5.236 7.240 1 T 1.789e+07 0.00e+00 a 0 80 85 0 1043 3.500 7.240 1 T 2.059e+06 0.00e+00 a 0 113 85 0 1045 2.935 7.240 1 T 1.509e+06 0.00e+00 a 0 157 85 0 1047 1.056 7.911 1 T 3.978e+05 0.00e+00 a 0 507 242 0 1048 1.057 8.061 1 T 1.987e+06 0.00e+00 a 0 507 216 0 1050 1.283 8.082 1 T 3.267e+05 0.00e+00 a 0 142 78 0 1052 1.413 8.100 1 T 5.743e+05 0.00e+00 a 0 30 460 0 1053 2.936 8.723 1 T 3.242e+05 0.00e+00 a 0 157 117 0 1054 3.434 7.116 1 T 4.428e+05 0.00e+00 a 0 464 445 0 1055 2.878 7.064 1 T 2.219e+06 0.00e+00 a 0 358 86 0 1062 6.937 8.204 1 T 5.024e+05 0.00e+00 a 0 288 278 0 1063 7.045 8.203 1 T 2.947e+05 0.00e+00 a 0 289 278 0 1067 7.725 7.179 1 T 5.666e+05 0.00e+00 a 0 418 456 0 1068 8.098 7.179 1 T 4.602e+05 0.00e+00 a 0 460 456 0 1069 8.385 7.179 1 T 3.290e+05 0.00e+00 a 0 392 456 0 1076 9.278 8.045 1 T 8.206e+05 0.00e+00 a 0 162 206 0 1077 9.918 7.771 1 T 5.811e+05 0.00e+00 a 0 502 527 0 1078 9.918 9.293 1 T 5.025e+05 0.00e+00 a 0 502 471 0 1079 9.916 9.267 1 T 4.885e+06 0.00e+00 a 0 502 516 0 1080 9.917 7.733 1 T 7.930e+06 0.00e+00 a 0 502 481 0 1083 8.062 7.301 1 T 1.007e+06 0.00e+00 a 0 216 202 0 1084 8.083 7.262 1 T 5.134e+05 0.00e+00 a 0 78 375 0 1085 8.084 7.241 1 T 2.676e+06 0.00e+00 a 0 78 85 0 1086 6.875 8.043 1 T 2.527e+05 0.00e+00 a 0 376 206 0 1088 6.872 8.373 1 T 1.827e+05 0.00e+00 a 0 376 342 0 1090 0.482 4.070 1 T 4.349e+05 0.00e+00 a 0 351 370 0 1100 4.085 6.969 1 T 2.956e+05 0.00e+00 a 0 139 455 0 1101 4.076 9.918 1 T 1.327e+06 0.00e+00 a 0 483 502 0 1102 1.415 5.306 1 T 4.227e+05 0.00e+00 a 0 474 462 0 1103 1.056 5.305 1 T 2.805e+05 0.00e+00 a 0 507 462 0 1104 0.850 5.308 1 T 2.521e+05 0.00e+00 a 0 486 462 0 1107 4.327 9.280 1 T 2.184e+05 0.00e+00 a 0 191 162 0 1108 2.933 8.045 1 T 4.205e+05 0.00e+00 a 0 157 206 0 1109 3.923 7.807 1 T 1.395e+06 0.00e+00 a 0 308 315 0 1110 4.052 7.807 1 T 1.380e+06 0.00e+00 a 0 309 315 0 1111 1.655 7.723 1 T 1.067e+07 0.00e+00 a 0 426 418 0 1116 4.582 3.254 1 T 2.361e+06 0.00e+00 a 0 13 15 0 1117 4.582 2.944 1 T 2.711e+06 0.00e+00 a 0 13 16 0 1119 3.985 4.216 1 T 2.266e+07 0.00e+00 a 0 248 244 0 1123 4.320 0.622 1 T 4.880e+05 0.00e+00 a 0 273 259 0 1126 1.138 4.072 1 T 2.965e+06 0.00e+00 a 0 492 483 0 1132 0.856 2.109 1 T 1.771e+06 0.00e+00 a 0 209 282 0 1134 2.109 0.667 1 T 2.319e+06 0.00e+00 a 0 282 258 0 1135 2.109 0.622 1 T 2.236e+05 0.00e+00 a 0 282 259 0 1139 3.504 8.083 1 T 3.774e+05 0.00e+00 a 0 113 78 0 1141 4.075 8.100 1 T 1.719e+06 0.00e+00 a 0 370 460 0 1142 4.101 8.100 1 T 1.040e+06 0.00e+00 a 0 420 460 0 1143 2.818 7.806 1 T 4.350e+05 0.00e+00 a 0 283 315 0 1145 2.726 7.734 1 T 2.387e+05 0.00e+00 a 0 52 481 0 1148 7.061 1.006 1 T 1.016e+06 0.00e+00 a 0 86 66 0 1149 7.061 1.064 1 T 2.085e+05 0.00e+00 a 0 86 65 0 1150 0.854 7.301 1 T 7.018e+05 0.00e+00 a 0 209 202 0 1160 0.871 2.062 1 T 1.783e+06 0.00e+00 a 0 450 64 0 1161 1.937 1.056 1 T 3.909e+06 0.00e+00 a 0 222 507 0 1163 1.719 1.055 1 T 3.676e+06 0.00e+00 a 0 229 507 0 1164 1.593 1.055 1 T 8.401e+06 0.00e+00 a 0 228 507 0 1165 3.277 1.375 1 T 1.168e+06 0.00e+00 a 0 521 537 0 1167 2.326 1.656 1 T 5.815e+05 0.00e+00 a 0 336 426 0 1168 1.924 4.323 1 T 4.047e+05 0.00e+00 a 0 168 191 0 1169 1.413 4.325 1 T 1.354e+06 0.00e+00 a 0 474 546 0 1172 1.330 4.275 1 T 8.406e+05 0.00e+00 a 0 347 321 0 1173 1.815 4.273 1 T 4.953e+05 0.00e+00 a 0 346 321 0 1178 4.648 0.833 1 T 3.098e+06 0.00e+00 a 0 24 495 0 1180 4.785 0.852 1 T 2.985e+06 0.00e+00 a 0 153 209 0 1182 2.944 0.850 1 T 2.798e+06 0.00e+00 a 0 16 486 0 1187 2.944 0.835 1 T 2.263e+06 0.00e+00 a 0 16 495 0 1188 2.065 7.179 1 T 1.434e+05 0.00e+00 a 0 64 456 0 1189 1.724 8.062 1 T 2.525e+05 0.00e+00 a 0 229 216 0 1190 3.360 7.911 1 T 3.295e+05 0.00e+00 a 0 195 242 0 1193 2.842 8.381 1 T 3.439e+05 0.00e+00 a 0 520 392 0 1199 2.943 8.099 1 T 3.957e+05 0.00e+00 a 0 373 460 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 . . . 4.629 . . 30419 1 2 . . H 1 H . folded 13 ppm . . . 4.695 . . 30419 1 stop_ save_