data_30544 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30544 _Entry.Title ; NMR solution structure of Protonectin (Agelaia pallipes pallipes) interacting with SDS micelles: an antimicrobial peptide with anticancer activity on breast cancer cells ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-11-26 _Entry.Accession_date 2018-11-26 _Entry.Last_release_date 2018-11-30 _Entry.Original_release_date 2018-11-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _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' 30544 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 V. Fadel V. . . . 30544 2 D. Martins D. B. . . 30544 3 M. 'Dos Santos Cabrera' M. P. . . 30544 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTITUMOR PROTEIN' . 30544 'Anticancer activity' . 30544 'Peptide membrane interaction' . 30544 'Protonectin aggregation surface interaction' . 30544 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30544 spectral_peak_list 1 30544 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 101 30544 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 . . 2020-05-29 . original BMRB . 30544 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6N68 . 30544 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30544 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Short Wasp Venom Peptide Protonectin Targets Lipids, Acts at the Interface and Kills Cancer Cells While Preserving Morphological Integrity. ; _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 D. Martins D. B. . . 30544 1 2 V. Fadel V. . . . 30544 1 3 F. Oliveira F. D. . . 30544 1 4 D. Gaspar D. . . . 30544 1 5 M. Castanho M. A.R.B. . . 30544 1 6 M. 'Dos Santos Cabrera' M. P. . . 30544 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30544 _Assembly.ID 1 _Assembly.Name Protonectin _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 . . . . . . 30544 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30544 _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 ; ILGTILGLLKGLX ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1209.566 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Agelaia-CP common 30544 1 'Agelaia-chemotactic peptide' common 30544 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ILE . 30544 1 2 . LEU . 30544 1 3 . GLY . 30544 1 4 . THR . 30544 1 5 . ILE . 30544 1 6 . LEU . 30544 1 7 . GLY . 30544 1 8 . LEU . 30544 1 9 . LEU . 30544 1 10 . LYS . 30544 1 11 . GLY . 30544 1 12 . LEU . 30544 1 13 . NH2 . 30544 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ILE 1 1 30544 1 . LEU 2 2 30544 1 . GLY 3 3 30544 1 . THR 4 4 30544 1 . ILE 5 5 30544 1 . LEU 6 6 30544 1 . GLY 7 7 30544 1 . LEU 8 8 30544 1 . LEU 9 9 30544 1 . LYS 10 10 30544 1 . GLY 11 11 30544 1 . LEU 12 12 30544 1 . NH2 13 13 30544 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 30544 _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 . 313352 organism . 'Agelaia pallipes' 'Neotropical social wasp' . . Eukaryota Metazoa Agelaia pallipes . . . . . . . . . . . . . 30544 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 30544 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30544 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30544 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 30544 NH2 N SMILES ACDLabs 10.04 30544 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30544 NH2 [NH2] SMILES CACTVS 3.341 30544 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30544 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30544 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30544 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 30544 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30544 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30544 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30544 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30544 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 30544 NH2 2 . SING N HN2 no N 2 . 30544 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30544 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM Protonectin, 100 mM Perdeuterated SDS, 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 Protonectin 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 30544 1 2 SDS [U-2H] . . . . . . 100 . . mM . . . . 30544 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 30544 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.0 . pH 30544 1 pressure 1 . atm 30544 1 temperature 298 . K 30544 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30544 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30544 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30544 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30544 _Software.ID 2 _Software.Type . _Software.Name CANDID _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, Guntert and Wuthrich' . . 30544 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30544 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30544 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30544 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30544 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30544 _Software.ID 4 _Software.Type . _Software.Name GROMACS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Berendsen, Herman' . . 30544 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30544 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30544 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY _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 30544 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian UNITY . 600 . . . 30544 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 30544 _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 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30544 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30544 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30544 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 30544 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30544 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 30544 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30544 1 2 '2D 1H-1H NOESY' . . . 30544 1 3 '2D DQF-COSY' . . . 30544 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ILE HA H 1 3.976 0.020 . 1 . . . . A 1 ILE HA . 30544 1 2 . 1 . 1 1 1 ILE HB H 1 2.083 0.020 . 1 . . . . A 1 ILE HB . 30544 1 3 . 1 . 1 1 1 ILE HG12 H 1 1.215 0.020 . 2 . . . . A 1 ILE HG12 . 30544 1 4 . 1 . 1 1 1 ILE HG13 H 1 1.508 0.020 . 2 . . . . A 1 ILE HG13 . 30544 1 5 . 1 . 1 1 1 ILE HG21 H 1 1.029 0.020 . 1 . . . . A 1 ILE HG21 . 30544 1 6 . 1 . 1 1 1 ILE HG22 H 1 1.029 0.020 . 1 . . . . A 1 ILE HG22 . 30544 1 7 . 1 . 1 1 1 ILE HG23 H 1 1.029 0.020 . 1 . . . . A 1 ILE HG23 . 30544 1 8 . 1 . 1 1 1 ILE HD11 H 1 0.976 0.020 . 1 . . . . A 1 ILE HD11 . 30544 1 9 . 1 . 1 1 1 ILE HD12 H 1 0.976 0.020 . 1 . . . . A 1 ILE HD12 . 30544 1 10 . 1 . 1 1 1 ILE HD13 H 1 0.976 0.020 . 1 . . . . A 1 ILE HD13 . 30544 1 11 . 1 . 1 2 2 LEU H H 1 8.563 0.020 . 1 . . . . A 2 LEU H . 30544 1 12 . 1 . 1 2 2 LEU HA H 1 4.198 0.020 . 1 . . . . A 2 LEU HA . 30544 1 13 . 1 . 1 2 2 LEU HB2 H 1 1.714 0.020 . 2 . . . . A 2 LEU HB2 . 30544 1 14 . 1 . 1 2 2 LEU HB3 H 1 1.900 0.020 . 2 . . . . A 2 LEU HB3 . 30544 1 15 . 1 . 1 2 2 LEU HG H 1 1.209 0.020 . 1 . . . . A 2 LEU HG . 30544 1 16 . 1 . 1 2 2 LEU HD11 H 1 0.934 0.020 . 2 . . . . A 2 LEU HD11 . 30544 1 17 . 1 . 1 2 2 LEU HD12 H 1 0.934 0.020 . 2 . . . . A 2 LEU HD12 . 30544 1 18 . 1 . 1 2 2 LEU HD13 H 1 0.934 0.020 . 2 . . . . A 2 LEU HD13 . 30544 1 19 . 1 . 1 2 2 LEU HD21 H 1 0.971 0.020 . 2 . . . . A 2 LEU HD21 . 30544 1 20 . 1 . 1 2 2 LEU HD22 H 1 0.971 0.020 . 2 . . . . A 2 LEU HD22 . 30544 1 21 . 1 . 1 2 2 LEU HD23 H 1 0.971 0.020 . 2 . . . . A 2 LEU HD23 . 30544 1 22 . 1 . 1 3 3 GLY H H 1 8.670 0.020 . 1 . . . . A 3 GLY H . 30544 1 23 . 1 . 1 3 3 GLY HA2 H 1 3.800 0.020 . 2 . . . . A 3 GLY HA2 . 30544 1 24 . 1 . 1 3 3 GLY HA3 H 1 4.072 0.020 . 2 . . . . A 3 GLY HA3 . 30544 1 25 . 1 . 1 4 4 THR H H 1 7.915 0.020 . 1 . . . . A 4 THR H . 30544 1 26 . 1 . 1 4 4 THR HA H 1 4.270 0.020 . 1 . . . . A 4 THR HA . 30544 1 27 . 1 . 1 4 4 THR HB H 1 4.039 0.020 . 1 . . . . A 4 THR HB . 30544 1 28 . 1 . 1 4 4 THR HG21 H 1 1.221 0.020 . 1 . . . . A 4 THR HG21 . 30544 1 29 . 1 . 1 4 4 THR HG22 H 1 1.221 0.020 . 1 . . . . A 4 THR HG22 . 30544 1 30 . 1 . 1 4 4 THR HG23 H 1 1.221 0.020 . 1 . . . . A 4 THR HG23 . 30544 1 31 . 1 . 1 5 5 ILE H H 1 8.057 0.020 . 1 . . . . A 5 ILE H . 30544 1 32 . 1 . 1 5 5 ILE HA H 1 3.724 0.020 . 1 . . . . A 5 ILE HA . 30544 1 33 . 1 . 1 5 5 ILE HB H 1 2.057 0.020 . 1 . . . . A 5 ILE HB . 30544 1 34 . 1 . 1 5 5 ILE HG12 H 1 1.656 0.020 . 1 . . . . A 5 ILE HG12 . 30544 1 35 . 1 . 1 5 5 ILE HG13 H 1 1.656 0.020 . 1 . . . . A 5 ILE HG13 . 30544 1 36 . 1 . 1 5 5 ILE HG21 H 1 0.900 0.020 . 1 . . . . A 5 ILE HG21 . 30544 1 37 . 1 . 1 5 5 ILE HG22 H 1 0.900 0.020 . 1 . . . . A 5 ILE HG22 . 30544 1 38 . 1 . 1 5 5 ILE HG23 H 1 0.900 0.020 . 1 . . . . A 5 ILE HG23 . 30544 1 39 . 1 . 1 6 6 LEU H H 1 8.344 0.020 . 1 . . . . A 6 LEU H . 30544 1 40 . 1 . 1 6 6 LEU HA H 1 4.010 0.020 . 1 . . . . A 6 LEU HA . 30544 1 41 . 1 . 1 6 6 LEU HB2 H 1 1.607 0.020 . 2 . . . . A 6 LEU HB2 . 30544 1 42 . 1 . 1 6 6 LEU HB3 H 1 1.743 0.020 . 2 . . . . A 6 LEU HB3 . 30544 1 43 . 1 . 1 6 6 LEU HD11 H 1 0.964 0.020 . 2 . . . . A 6 LEU HD11 . 30544 1 44 . 1 . 1 6 6 LEU HD12 H 1 0.964 0.020 . 2 . . . . A 6 LEU HD12 . 30544 1 45 . 1 . 1 6 6 LEU HD13 H 1 0.964 0.020 . 2 . . . . A 6 LEU HD13 . 30544 1 46 . 1 . 1 6 6 LEU HD21 H 1 0.909 0.020 . 2 . . . . A 6 LEU HD21 . 30544 1 47 . 1 . 1 6 6 LEU HD22 H 1 0.909 0.020 . 2 . . . . A 6 LEU HD22 . 30544 1 48 . 1 . 1 6 6 LEU HD23 H 1 0.909 0.020 . 2 . . . . A 6 LEU HD23 . 30544 1 49 . 1 . 1 7 7 GLY H H 1 7.966 0.020 . 1 . . . . A 7 GLY H . 30544 1 50 . 1 . 1 7 7 GLY HA2 H 1 3.786 0.020 . 2 . . . . A 7 GLY HA2 . 30544 1 51 . 1 . 1 7 7 GLY HA3 H 1 3.894 0.020 . 2 . . . . A 7 GLY HA3 . 30544 1 52 . 1 . 1 8 8 LEU H H 1 7.706 0.020 . 1 . . . . A 8 LEU H . 30544 1 53 . 1 . 1 8 8 LEU HA H 1 4.196 0.020 . 1 . . . . A 8 LEU HA . 30544 1 54 . 1 . 1 8 8 LEU HB2 H 1 1.569 0.020 . 2 . . . . A 8 LEU HB2 . 30544 1 55 . 1 . 1 8 8 LEU HB3 H 1 1.994 0.020 . 2 . . . . A 8 LEU HB3 . 30544 1 56 . 1 . 1 8 8 LEU HG H 1 1.821 0.020 . 1 . . . . A 8 LEU HG . 30544 1 57 . 1 . 1 8 8 LEU HD11 H 1 0.909 0.020 . 1 . . . . A 8 LEU HD11 . 30544 1 58 . 1 . 1 8 8 LEU HD12 H 1 0.909 0.020 . 1 . . . . A 8 LEU HD12 . 30544 1 59 . 1 . 1 8 8 LEU HD13 H 1 0.909 0.020 . 1 . . . . A 8 LEU HD13 . 30544 1 60 . 1 . 1 8 8 LEU HD21 H 1 0.909 0.020 . 1 . . . . A 8 LEU HD21 . 30544 1 61 . 1 . 1 8 8 LEU HD22 H 1 0.909 0.020 . 1 . . . . A 8 LEU HD22 . 30544 1 62 . 1 . 1 8 8 LEU HD23 H 1 0.909 0.020 . 1 . . . . A 8 LEU HD23 . 30544 1 63 . 1 . 1 9 9 LEU H H 1 8.081 0.020 . 1 . . . . A 9 LEU H . 30544 1 64 . 1 . 1 9 9 LEU HA H 1 4.055 0.020 . 1 . . . . A 9 LEU HA . 30544 1 65 . 1 . 1 9 9 LEU HB2 H 1 1.911 0.020 . 1 . . . . A 9 LEU HB2 . 30544 1 66 . 1 . 1 9 9 LEU HB3 H 1 1.911 0.020 . 1 . . . . A 9 LEU HB3 . 30544 1 67 . 1 . 1 9 9 LEU HG H 1 1.528 0.020 . 1 . . . . A 9 LEU HG . 30544 1 68 . 1 . 1 9 9 LEU HD11 H 1 0.847 0.020 . 1 . . . . A 9 LEU HD11 . 30544 1 69 . 1 . 1 9 9 LEU HD12 H 1 0.847 0.020 . 1 . . . . A 9 LEU HD12 . 30544 1 70 . 1 . 1 9 9 LEU HD13 H 1 0.847 0.020 . 1 . . . . A 9 LEU HD13 . 30544 1 71 . 1 . 1 9 9 LEU HD21 H 1 0.847 0.020 . 1 . . . . A 9 LEU HD21 . 30544 1 72 . 1 . 1 9 9 LEU HD22 H 1 0.847 0.020 . 1 . . . . A 9 LEU HD22 . 30544 1 73 . 1 . 1 9 9 LEU HD23 H 1 0.847 0.020 . 1 . . . . A 9 LEU HD23 . 30544 1 74 . 1 . 1 10 10 LYS H H 1 8.185 0.020 . 1 . . . . A 10 LYS H . 30544 1 75 . 1 . 1 10 10 LYS HA H 1 3.997 0.020 . 1 . . . . A 10 LYS HA . 30544 1 76 . 1 . 1 10 10 LYS HB2 H 1 1.856 0.020 . 1 . . . . A 10 LYS HB2 . 30544 1 77 . 1 . 1 10 10 LYS HB3 H 1 1.856 0.020 . 1 . . . . A 10 LYS HB3 . 30544 1 78 . 1 . 1 10 10 LYS HG2 H 1 1.474 0.020 . 1 . . . . A 10 LYS HG2 . 30544 1 79 . 1 . 1 10 10 LYS HG3 H 1 1.474 0.020 . 1 . . . . A 10 LYS HG3 . 30544 1 80 . 1 . 1 10 10 LYS HD3 H 1 1.683 0.020 . 1 . . . . A 10 LYS HD3 . 30544 1 81 . 1 . 1 10 10 LYS HE2 H 1 2.943 0.020 . 1 . . . . A 10 LYS HE2 . 30544 1 82 . 1 . 1 10 10 LYS HE3 H 1 2.943 0.020 . 1 . . . . A 10 LYS HE3 . 30544 1 83 . 1 . 1 10 10 LYS HZ1 H 1 7.488 0.020 . 1 . . . . A 10 LYS HZ1 . 30544 1 84 . 1 . 1 10 10 LYS HZ2 H 1 7.488 0.020 . 1 . . . . A 10 LYS HZ2 . 30544 1 85 . 1 . 1 10 10 LYS HZ3 H 1 7.488 0.020 . 1 . . . . A 10 LYS HZ3 . 30544 1 86 . 1 . 1 11 11 GLY H H 1 7.787 0.020 . 1 . . . . A 11 GLY H . 30544 1 87 . 1 . 1 11 11 GLY HA2 H 1 3.907 0.020 . 2 . . . . A 11 GLY HA2 . 30544 1 88 . 1 . 1 11 11 GLY HA3 H 1 4.004 0.020 . 2 . . . . A 11 GLY HA3 . 30544 1 89 . 1 . 1 12 12 LEU H H 1 7.590 0.020 . 1 . . . . A 12 LEU H . 30544 1 90 . 1 . 1 12 12 LEU HA H 1 4.199 0.020 . 1 . . . . A 12 LEU HA . 30544 1 91 . 1 . 1 12 12 LEU HB2 H 1 1.945 0.020 . 1 . . . . A 12 LEU HB2 . 30544 1 92 . 1 . 1 12 12 LEU HB3 H 1 1.945 0.020 . 1 . . . . A 12 LEU HB3 . 30544 1 93 . 1 . 1 12 12 LEU HG H 1 1.552 0.020 . 1 . . . . A 12 LEU HG . 30544 1 94 . 1 . 1 12 12 LEU HD11 H 1 0.955 0.020 . 2 . . . . A 12 LEU HD11 . 30544 1 95 . 1 . 1 12 12 LEU HD12 H 1 0.955 0.020 . 2 . . . . A 12 LEU HD12 . 30544 1 96 . 1 . 1 12 12 LEU HD13 H 1 0.955 0.020 . 2 . . . . A 12 LEU HD13 . 30544 1 97 . 1 . 1 12 12 LEU HD21 H 1 0.889 0.020 . 2 . . . . A 12 LEU HD21 . 30544 1 98 . 1 . 1 12 12 LEU HD22 H 1 0.889 0.020 . 2 . . . . A 12 LEU HD22 . 30544 1 99 . 1 . 1 12 12 LEU HD23 H 1 0.889 0.020 . 2 . . . . A 12 LEU HD23 . 30544 1 100 . 1 . 1 13 13 NH2 HN1 H 1 6.945 0.020 . 1 . . . . A 13 NH2 HN1 . 30544 1 101 . 1 . 1 13 13 NH2 HN2 H 1 7.189 0.020 . 1 . . . . A 13 NH2 HN2 . 30544 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 30544 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 2 _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 1 _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 'Assignment and peak integration' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #FORMAT xeasy2D #INAME 1 H #INAME 2 H # NMR peak file from UNIO # UNIO version 2.0.3 # File format : xeasy # File generated: 2018 September 26th, 15:03:49 #ATNOSCANDIDKIND hh #ATNOSCANDIDTYPE noesy_all 1 8.562 8.666 0 U 1.416E+04 0.000E+00 e 0 91 1 #VC 1.00000 #SUP 10.00 2 8.669 8.558 0 U 2.187E+04 0.000E+00 e 0 1 91 #VC 1.00000 #SUP 10.00 3 7.706 1.223 0 U 1.084E+04 0.000E+00 e 0 35 31 #VC 1.00000 #SUP 3.79 4 1.224 7.700 0 U 1.348E+04 0.000E+00 e 0 31 35 #VC 1.00000 #SUP 3.79 5 8.347 1.224 0 U 1.291E+04 0.000E+00 e 0 3 31 #VC 1.00000 #SUP 5.86 6 1.225 8.339 0 U 1.345E+04 0.000E+00 e 0 31 3 #VC 1.00000 #SUP 5.86 9 1.662 1.220 0 U 1.180E+05 0.000E+00 e 0 54 31 #VC 1.00000 #SUP 5.50 10 1.221 1.656 0 U 1.541E+05 0.000E+00 e 0 31 54 #VC 1.00000 #SUP 5.50 11 3.724 1.221 0 U 4.969E+04 0.000E+00 e 0 22 31 #VC 1.00000 #SUP 5.30 12 1.221 3.721 0 U 7.531E+04 0.000E+00 e 0 31 22 #VC 1.00000 #SUP 5.30 15 0.903 7.783 0 U 1.521E+04 0.000E+00 e 0 133 32 #VC 1.00000 #SUP 5.86 16 7.787 0.901 0 U 1.332E+04 0.000E+00 e 0 32 133 #VC 1.00000 #SUP 5.86 17 8.186 7.783 0 U 7.185E+04 0.000E+00 e 0 9 32 #VC 1.00000 #SUP 7.58 18 1.550 7.781 0 U 8.645E+03 0.000E+00 e 0 74 32 #VC 1.00000 #SUP 5.71 19 0.852 7.782 0 U 5.786E+03 0.000E+00 e 0 66 32 #VC 1.00000 #SUP 2.86 20 7.788 7.781 0 U 5.155E+05 0.000E+00 e 0 32 32 #VC 1.00000 #SUP 1.00 21 7.787 3.907 0 U 1.297E+05 0.000E+00 e 0 32 34 #VC 1.00000 #SUP 4.77 22 7.787 4.006 0 U 1.681E+05 0.000E+00 e 0 32 33 #VC 1.00000 #SUP 4.15 23 0.956 7.787 0 U 7.434E+03 0.000E+00 e 0 83 32 #VC 1.00000 #SUP 6.34 24 7.592 7.782 0 U 8.591E+04 0.000E+00 e 0 40 32 #VC 1.00000 #SUP 7.12 25 3.907 7.783 0 U 5.058E+04 0.000E+00 e 0 34 32 #VC 1.00000 #SUP 4.77 26 1.911 7.783 0 U 3.287E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 27 4.198 7.787 0 U 7.316E+03 0.000E+00 e 0 36 32 #VC 1.00000 #SUP 2.14 28 4.013 7.783 0 U 5.243E+04 0.000E+00 e 0 33 32 #VC 1.00000 #SUP 4.15 29 7.787 1.544 0 U 1.154E+04 0.000E+00 e 0 32 74 #VC 1.00000 #SUP 5.71 30 7.787 8.180 0 U 7.482E+04 0.000E+00 e 0 32 9 #VC 1.00000 #SUP 7.58 31 7.787 0.953 0 U 9.415E+03 0.000E+00 e 0 32 83 #VC 1.00000 #SUP 6.34 32 7.787 7.586 0 U 9.579E+04 0.000E+00 e 0 32 40 #VC 1.00000 #SUP 7.12 33 7.787 1.911 0 U 3.693E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 34 7.787 4.196 0 U 3.178E+04 0.000E+00 e 0 32 36 #VC 1.00000 #SUP 2.14 35 7.787 0.847 0 U 8.627E+03 0.000E+00 e 0 32 66 #VC 1.00000 #SUP 2.86 36 0.900 7.586 0 U 4.837E+04 0.000E+00 e 0 133 40 #VC 1.00000 #SUP 5.73 37 7.592 0.900 0 U 5.226E+04 0.000E+00 e 0 40 133 #VC 1.00000 #SUP 5.73 38 0.955 7.189 0 U 9.999E+03 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 39 7.190 0.953 0 U 1.128E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 40 0.896 6.945 0 U 1.013E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 41 6.945 0.897 0 U 8.806E+03 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 42 0.900 7.189 0 U 1.382E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 43 7.189 0.900 0 U 1.193E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 44 1.662 4.270 0 U 1.125E+04 0.000E+00 e 0 54 29 #VC 1.00000 #SUP 4.59 45 1.223 8.049 0 U 4.582E+04 0.000E+00 e 0 31 21 #VC 1.00000 #SUP 7.19 46 8.057 1.221 0 U 5.916E+04 0.000E+00 e 0 21 31 #VC 1.00000 #SUP 7.19 47 0.887 1.656 0 U 1.598E+05 0.000E+00 e 0 52 54 #VC 1.00000 #SUP 4.40 48 1.658 0.879 0 U 1.020E+05 0.000E+00 e 0 54 52 #VC 1.00000 #SUP 4.40 49 1.656 1.656 0 U 4.382E+05 0.000E+00 e 0 54 54 #VC 1.00000 #SUP 1.00 50 1.661 3.721 0 U 3.884E+04 0.000E+00 e 0 54 22 #VC 1.00000 #SUP 4.76 51 1.663 2.057 0 U 4.357E+04 0.000E+00 e 0 54 53 #VC 1.00000 #SUP 4.87 52 1.659 8.049 0 U 2.978E+04 0.000E+00 e 0 54 21 #VC 1.00000 #SUP 6.44 53 3.724 1.652 0 U 2.495E+04 0.000E+00 e 0 22 54 #VC 1.00000 #SUP 4.76 54 2.057 1.656 0 U 4.028E+04 0.000E+00 e 0 53 54 #VC 1.00000 #SUP 4.87 56 8.057 1.656 0 U 3.692E+04 0.000E+00 e 0 21 54 #VC 1.00000 #SUP 6.44 57 0.895 8.078 0 U 7.637E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 58 8.081 0.891 0 U 8.151E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 59 4.003 1.904 0 U 2.963E+04 0.000E+00 e 0 4 67 #VC 1.00000 #SUP 4.96 60 1.904 4.003 0 U 7.460E+04 0.000E+00 e 0 67 4 #VC 1.00000 #SUP 4.96 61 1.526 4.007 0 U 3.332E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 62 4.009 1.528 0 U 1.600E+04 0.000E+00 e 0 10 68 #VC 1.00000 #SUP 5.04 63 1.735 3.786 0 U 1.743E+04 0.000E+00 e 0 63 5 #VC 1.00000 #SUP 2.25 64 3.786 1.736 0 U 1.291E+04 0.000E+00 e 0 5 63 #VC 1.00000 #SUP 2.25 65 3.786 0.961 0 U 1.698E+04 0.000E+00 e 0 5 62 #VC 1.00000 #SUP 4.75 66 0.966 3.786 0 U 1.893E+04 0.000E+00 e 0 62 5 #VC 1.00000 #SUP 4.75 67 2.003 3.724 0 U 3.255E+04 0.000E+00 e 0 69 22 #VC 1.00000 #SUP 3.00 68 3.724 1.994 0 U 2.275E+04 0.000E+00 e 0 22 69 #VC 1.00000 #SUP 3.00 69 8.670 0.937 0 U 1.827E+04 0.000E+00 e 0 1 61 #VC 1.00000 #SUP 8.12 70 0.940 8.665 0 U 1.462E+04 0.000E+00 e 0 61 1 #VC 1.00000 #SUP 8.12 71 8.081 0.953 0 U 1.788E+04 0.000E+00 e 0 16 83 #VC 1.00000 #SUP 3.90 72 0.953 8.075 0 U 1.179E+04 0.000E+00 e 0 83 16 #VC 1.00000 #SUP 3.90 73 0.850 7.586 0 U 8.864E+03 0.000E+00 e 0 66 40 #VC 1.00000 #SUP 2.22 74 7.592 0.847 0 U 1.380E+04 0.000E+00 e 0 40 66 #VC 1.00000 #SUP 2.22 75 0.851 7.701 0 U 1.157E+04 0.000E+00 e 0 66 35 #VC 1.00000 #SUP 5.60 76 7.706 0.847 0 U 1.099E+04 0.000E+00 e 0 35 66 #VC 1.00000 #SUP 5.60 78 7.966 1.821 0 U 1.045E+04 0.000E+00 e 0 25 71 #VC 1.00000 #SUP 5.86 80 7.966 1.994 0 U 8.401E+03 0.000E+00 e 0 25 69 #VC 1.00000 #SUP 5.86 81 1.999 7.966 0 U 6.223E+03 0.000E+00 e 0 69 25 #VC 1.00000 #SUP 5.86 86 1.683 1.683 0 U 1.265E+06 0.000E+00 e 0 132 132 #VC 1.00000 #SUP 1.00 87 1.683 8.185 0 U 2.918E+04 0.000E+00 e 0 132 9 #VC 1.00000 #SUP 6.66 90 1.683 2.943 0 U 5.426E+04 0.000E+00 e 0 132 50 #VC 1.00000 #SUP 4.75 91 1.687 3.997 0 U 3.543E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 92 8.185 1.683 0 U 3.150E+04 0.000E+00 e 0 9 132 #VC 1.00000 #SUP 6.66 93 1.474 1.685 0 U 1.706E+05 0.000E+00 e 0 51 132 #VC 1.00000 #SUP 3.97 95 2.954 1.683 0 U 4.884E+04 0.000E+00 e 0 50 132 #VC 1.00000 #SUP 4.75 96 4.003 1.683 0 U 1.357E+04 0.000E+00 e 0 10 132 #VC 1.00000 #SUP 4.95 98 1.029 8.559 0 U 1.910E+04 0.000E+00 e 0 126 91 #VC 1.00000 #SUP 5.89 99 8.563 1.029 0 U 3.125E+04 0.000E+00 e 0 91 126 #VC 1.00000 #SUP 5.89 100 1.030 8.665 0 U 6.945E+03 0.000E+00 e 0 126 1 #VC 1.00000 #SUP 5.53 101 8.670 1.029 0 U 1.285E+04 0.000E+00 e 0 1 126 #VC 1.00000 #SUP 5.53 102 8.563 2.083 0 U 2.548E+04 0.000E+00 e 0 91 85 #VC 1.00000 #SUP 6.77 103 2.083 8.559 0 U 2.234E+04 0.000E+00 e 0 85 91 #VC 1.00000 #SUP 6.77 110 3.980 0.969 0 U 1.624E+04 0.000E+00 e 0 84 127 #VC 1.00000 #SUP 2.66 112 0.972 3.976 0 U 2.183E+04 0.000E+00 e 0 127 84 #VC 1.00000 #SUP 2.66 114 0.976 0.976 0 U 9.523E+06 0.000E+00 e 0 127 127 #VC 0.43300 #SUP 1.00 60 60 #VC 0.36898 #SUP 1.00 62 62 #VC 0.17228 #SUP 1.00 83 83 #VC 0.02575 #SUP 1.00 117 0.972 2.082 0 U 5.636E+04 0.000E+00 e 0 127 85 #VC 1.00000 #SUP 3.47 120 2.083 0.976 0 U 5.210E+04 0.000E+00 e 0 85 127 #VC 1.00000 #SUP 3.47 121 3.977 1.029 0 U 5.397E+04 0.000E+00 e 0 84 126 #VC 1.00000 #SUP 2.58 123 1.030 3.974 0 U 1.081E+05 0.000E+00 e 0 126 84 #VC 1.00000 #SUP 2.58 125 1.030 1.029 0 U 5.639E+06 0.000E+00 e 0 126 126 #VC 1.00000 #SUP 1.00 127 1.031 2.083 0 U 1.046E+05 0.000E+00 e 0 126 85 #VC 1.00000 #SUP 3.46 129 2.083 1.029 0 U 1.304E+05 0.000E+00 e 0 85 126 #VC 1.00000 #SUP 3.46 151 0.900 0.900 0 U 7.839E+06 0.000E+00 e 0 52 52 #VC 0.37708 #SUP 1.00 82 82 #VC 0.22454 #SUP 1.00 65 65 #VC 0.22454 #SUP 1.00 133 133 #VC 0.17383 #SUP 1.00 152 0.904 7.914 0 U 1.746E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 153 0.904 3.721 0 U 2.372E+05 0.000E+00 e 0 52 22 #VC 1.00000 #SUP 4.86 154 0.900 2.057 0 U 1.842E+05 0.000E+00 e 0 52 53 #VC 1.00000 #SUP 5.28 155 0.900 8.057 0 U 2.666E+04 0.000E+00 e 0 52 21 #VC 1.00000 #SUP 6.36 156 4.198 4.198 0 U -3.886E+06 0.000E+00 e 0 49 49 #VC 0.33689 #SUP 1.00 41 41 #VC 0.33474 #SUP 1.00 36 36 #VC 0.32837 #SUP 1.00 158 4.198 8.344 0 U -9.821E+02 0.000E+00 e 0 49 3 #VC 1.00000 #SUP 2.00 164 4.201 8.669 0 U 1.532E+04 0.000E+00 e 0 49 1 #VC 1.00000 #SUP 9.28 165 4.203 1.900 0 U 1.120E+04 0.000E+00 e 0 49 48 #VC 1.00000 #SUP 5.36 168 8.188 8.184 0 U 6.153E+05 0.000E+00 e 0 9 9 #VC 1.00000 #SUP 1.00 169 8.185 4.055 0 U 3.750E+04 0.000E+00 e 0 9 17 #VC 1.00000 #SUP 6.54 170 8.185 0.847 0 U 2.311E+04 0.000E+00 e 0 9 66 #VC 1.00000 #SUP 7.63 171 8.188 1.475 0 U 3.470E+04 0.000E+00 e 0 9 51 #VC 1.00000 #SUP 6.80 172 8.185 8.081 0 U 7.467E+04 0.000E+00 e 0 9 16 #VC 1.00000 #SUP 8.09 173 8.185 3.781 0 U 1.734E+04 0.000E+00 e 0 9 27 #VC 1.00000 #SUP 2.94 174 8.185 0.956 0 U 1.263E+04 0.000E+00 e 0 9 83 #VC 1.00000 #SUP 5.38 175 8.185 1.528 0 U 1.670E+04 0.000E+00 e 0 9 68 #VC 1.00000 #SUP 7.17 176 8.186 1.856 0 U 1.018E+05 0.000E+00 e 0 9 56 #VC 1.00000 #SUP 6.66 177 8.186 2.942 0 U 4.558E+03 0.000E+00 e 0 9 50 #VC 1.00000 #SUP 7.25 178 8.185 4.000 0 U 1.192E+05 0.000E+00 e 0 9 10 #VC 1.00000 #SUP 8.92 179 8.185 3.898 0 U 2.122E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 180 8.185 1.909 0 U 1.245E+05 0.000E+00 e 0 9 67 #VC 1.00000 #SUP 6.92 181 8.185 4.196 0 U 1.334E+04 0.000E+00 e 0 9 36 #VC 1.00000 #SUP 5.07 182 7.915 0.900 0 U 9.933E+03 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 183 7.915 4.198 0 U 1.889E+04 0.000E+00 e 0 28 49 #VC 1.00000 #SUP 5.32 184 7.915 7.910 0 U 4.288E+05 0.000E+00 e 0 28 28 #VC 1.00000 #SUP 1.00 185 7.915 3.976 0 U 9.644E+03 0.000E+00 e 0 28 84 #VC 1.00000 #SUP 4.11 186 7.915 4.039 0 U 9.948E+04 0.000E+00 e 0 28 30 #VC 1.00000 #SUP 4.79 187 7.915 3.800 0 U 2.798E+04 0.000E+00 e 0 28 5 #VC 1.00000 #SUP 4.19 188 7.915 4.072 0 U 2.107E+04 0.000E+00 e 0 28 2 #VC 1.00000 #SUP 4.19 189 7.918 0.965 0 U 9.701E+03 0.000E+00 e 0 28 127 #VC 1.00000 #SUP 3.91 190 7.915 2.060 0 U 1.161E+04 0.000E+00 e 0 28 53 #VC 1.00000 #SUP 4.84 191 7.915 1.221 0 U 6.706E+04 0.000E+00 e 0 28 31 #VC 1.00000 #SUP 6.41 192 7.915 4.270 0 U 9.178E+04 0.000E+00 e 0 28 29 #VC 1.00000 #SUP 5.77 193 7.915 8.047 0 U 4.411E+04 0.000E+00 e 0 28 21 #VC 1.00000 #SUP 6.23 194 7.915 8.667 0 U 6.791E+04 0.000E+00 e 0 28 1 #VC 1.00000 #SUP 7.01 195 7.915 1.900 0 U 4.352E+03 0.000E+00 e 0 28 48 #VC 1.00000 #SUP 4.15 196 8.344 4.198 0 U 1.043E+04 0.000E+00 e 0 3 49 #VC 1.00000 #SUP 2.00 197 8.344 8.344 0 U 3.346E+05 0.000E+00 e 0 3 3 #VC 1.00000 #SUP 1.00 198 8.344 7.961 0 U 6.534E+04 0.000E+00 e 0 3 25 #VC 1.00000 #SUP 9.23 199 8.344 7.700 0 U 1.310E+04 0.000E+00 e 0 3 35 #VC 1.00000 #SUP 6.56 200 8.344 1.736 0 U 7.314E+04 0.000E+00 e 0 3 63 #VC 1.00000 #SUP 7.26 201 8.344 3.783 0 U 1.154E+04 0.000E+00 e 0 3 5 #VC 1.00000 #SUP 4.24 202 8.344 3.722 0 U 2.465E+04 0.000E+00 e 0 3 22 #VC 1.00000 #SUP 6.60 204 8.344 0.961 0 U 3.910E+04 0.000E+00 e 0 3 62 #VC 1.00000 #SUP 6.94 205 8.344 2.055 0 U 5.309E+04 0.000E+00 e 0 3 53 #VC 1.00000 #SUP 6.41 206 8.344 4.267 0 U 1.020E+04 0.000E+00 e 0 3 29 #VC 1.00000 #SUP 3.77 207 8.344 4.011 0 U 6.399E+04 0.000E+00 e 0 3 4 #VC 1.00000 #SUP 7.13 208 8.344 3.896 0 U 1.372E+04 0.000E+00 e 0 3 26 #VC 1.00000 #SUP 5.11 209 8.344 8.055 0 U 3.831E+04 0.000E+00 e 0 3 21 #VC 1.00000 #SUP 7.33 210 8.344 0.906 0 U 7.652E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 211 8.344 1.911 0 U 6.093E+03 0.000E+00 e 0 3 67 #VC 1.00000 #SUP 3.35 212 8.344 1.612 0 U 5.533E+04 0.000E+00 e 0 3 64 #VC 1.00000 #SUP 7.26 213 7.966 8.341 0 U 6.036E+04 0.000E+00 e 0 25 3 #VC 1.00000 #SUP 9.23 214 7.966 7.962 0 U 3.776E+05 0.000E+00 e 0 25 25 #VC 1.00000 #SUP 1.00 215 7.966 7.699 0 U 7.350E+04 0.000E+00 e 0 25 35 #VC 1.00000 #SUP 8.72 216 7.966 1.736 0 U 3.218E+04 0.000E+00 e 0 25 63 #VC 1.00000 #SUP 6.38 218 7.966 3.779 0 U 1.216E+05 0.000E+00 e 0 25 27 #VC 1.00000 #SUP 7.26 219 7.966 0.964 0 U 1.374E+04 0.000E+00 e 0 25 62 #VC 1.00000 #SUP 5.78 220 7.966 1.221 0 U 8.833E+03 0.000E+00 e 0 25 31 #VC 1.00000 #SUP 3.77 221 7.966 4.006 0 U 3.248E+04 0.000E+00 e 0 25 4 #VC 1.00000 #SUP 6.00 222 7.966 3.898 0 U 1.276E+05 0.000E+00 e 0 25 26 #VC 1.00000 #SUP 6.09 223 7.966 0.910 0 U 2.744E+04 0.000E+00 e 0 25 82 #VC 1.00000 #SUP 6.78 224 7.966 1.911 0 U 4.777E+03 0.000E+00 e 0 25 67 #VC 1.00000 #SUP 4.88 225 7.966 4.196 0 U 1.100E+04 0.000E+00 e 0 25 36 #VC 1.00000 #SUP 6.68 226 7.966 1.610 0 U 3.433E+04 0.000E+00 e 0 25 64 #VC 1.00000 #SUP 6.33 227 4.055 8.178 0 U 8.241E+03 0.000E+00 e 0 17 9 #VC 1.00000 #SUP 6.54 228 4.055 4.055 0 U 4.925E+04 0.000E+00 e 0 17 17 #VC 0.73987 #SUP 1.00 30 30 #VC 0.14375 #SUP 1.00 2 2 #VC 0.11638 #SUP 1.00 229 4.055 0.847 0 U 9.227E+04 0.000E+00 e 0 17 66 #VC 1.00000 #SUP 5.00 231 4.055 8.076 0 U 2.288E+04 0.000E+00 e 0 17 16 #VC 1.00000 #SUP 6.71 232 4.055 0.953 0 U 3.458E+04 0.000E+00 e 0 17 83 #VC 1.00000 #SUP 4.14 233 4.055 1.528 0 U 3.018E+04 0.000E+00 e 0 17 68 #VC 1.00000 #SUP 4.60 234 4.055 7.592 0 U 1.224E+04 0.000E+00 e 0 17 40 #VC 1.00000 #SUP 3.20 235 4.055 1.917 0 U 4.282E+04 0.000E+00 e 0 17 67 #VC 1.00000 #SUP 5.18 236 6.944 6.937 0 U 8.624E+05 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 237 6.945 1.552 0 U 1.274E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 238 6.945 4.199 0 U 2.358E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 239 6.945 7.187 0 U 6.370E+05 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 240 6.945 1.941 0 U 1.762E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 241 6.945 7.586 0 U 3.252E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 242 6.945 3.911 0 U 3.292E+03 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 243 6.945 4.004 0 U 9.874E+03 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 244 1.552 6.938 0 U 1.174E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 245 1.552 1.556 0 U 2.914E+05 0.000E+00 e 0 74 74 #VC 0.80446 #SUP 1.00 70 70 #VC 0.19554 #SUP 1.00 246 1.552 4.199 0 U 9.572E+04 0.000E+00 e 0 70 36 #VC 1.00000 #SUP 5.30 247 1.553 0.956 0 U 1.064E+05 0.000E+00 e 0 74 83 #VC 1.00000 #SUP 4.77 248 1.552 7.189 0 U 1.707E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 249 1.552 1.933 0 U 2.106E+05 0.000E+00 e 0 74 73 #VC 1.00000 #SUP 4.44 250 1.552 7.584 0 U 6.154E+04 0.000E+00 e 0 74 40 #VC 1.00000 #SUP 5.82 251 1.998 1.995 0 U 3.004E+05 0.000E+00 e 0 69 69 #VC 1.00000 #SUP 1.00 252 2.001 1.821 0 U 4.155E+04 0.000E+00 e 0 69 71 #VC 1.00000 #SUP 5.44 253 2.000 7.701 0 U 7.078E+04 0.000E+00 e 0 69 35 #VC 1.00000 #SUP 7.98 254 1.999 8.077 0 U 2.959E+04 0.000E+00 e 0 69 16 #VC 1.00000 #SUP 6.84 255 1.994 1.569 0 U 1.455E+05 0.000E+00 e 0 69 70 #VC 1.00000 #SUP 5.44 256 2.001 0.909 0 U 1.219E+05 0.000E+00 e 0 69 82 #VC 1.00000 #SUP 6.00 257 2.000 4.196 0 U 7.507E+04 0.000E+00 e 0 69 36 #VC 1.00000 #SUP 6.00 259 3.974 3.972 0 U 3.895E+05 0.000E+00 e 0 84 84 #VC 0.97414 #SUP 1.00 10 10 #VC 0.02586 #SUP 1.00 261 3.976 8.558 0 U 1.457E+04 0.000E+00 e 0 84 91 #VC 1.00000 #SUP 7.07 263 3.976 2.083 0 U 3.125E+04 0.000E+00 e 0 84 85 #VC 1.00000 #SUP 4.32 264 3.976 8.670 0 U 5.353E+03 0.000E+00 e 0 84 1 #VC 1.00000 #SUP 7.98 265 1.831 1.994 0 U 5.916E+04 0.000E+00 e 0 71 69 #VC 1.00000 #SUP 5.44 266 1.821 1.821 0 U 7.355E+05 0.000E+00 e 0 71 71 #VC 1.00000 #SUP 1.00 267 1.830 7.702 0 U 6.290E+04 0.000E+00 e 0 71 35 #VC 1.00000 #SUP 7.38 268 1.829 3.724 0 U 2.261E+04 0.000E+00 e 0 71 22 #VC 1.00000 #SUP 3.00 269 1.831 1.569 0 U 3.931E+04 0.000E+00 e 0 71 70 #VC 1.00000 #SUP 4.73 270 1.826 0.909 0 U 2.276E+05 0.000E+00 e 0 71 82 #VC 1.00000 #SUP 5.26 271 1.829 4.196 0 U 3.712E+04 0.000E+00 e 0 71 36 #VC 1.00000 #SUP 5.40 273 4.199 1.552 0 U 2.840E+04 0.000E+00 e 0 36 70 #VC 1.00000 #SUP 5.30 274 4.199 4.199 0 U 2.746E+06 0.000E+00 e 0 41 41 #VC 0.34041 #SUP 1.00 49 49 #VC 0.33824 #SUP 1.00 36 36 #VC 0.32135 #SUP 1.00 275 4.199 0.953 0 U 3.450E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 276 4.199 7.181 0 U 1.258E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 277 4.199 1.927 0 U 1.858E+04 0.000E+00 e 0 41 73 #VC 1.00000 #SUP 4.22 278 4.200 7.588 0 U 1.803E+04 0.000E+00 e 0 41 40 #VC 1.00000 #SUP 5.79 279 0.847 8.179 0 U 2.210E+04 0.000E+00 e 0 66 9 #VC 1.00000 #SUP 7.63 280 0.851 4.055 0 U 2.365E+05 0.000E+00 e 0 66 17 #VC 1.00000 #SUP 5.00 281 0.850 0.847 0 U 5.038E+06 0.000E+00 e 0 66 66 #VC 1.00000 #SUP 1.00 282 0.847 8.081 0 U 5.273E+04 0.000E+00 e 0 66 16 #VC 1.00000 #SUP 6.71 283 0.852 1.527 0 U 1.016E+05 0.000E+00 e 0 66 68 #VC 1.00000 #SUP 4.80 284 0.850 1.913 0 U 1.698E+05 0.000E+00 e 0 66 67 #VC 1.00000 #SUP 5.18 285 7.706 8.344 0 U 9.530E+03 0.000E+00 e 0 35 3 #VC 1.00000 #SUP 6.56 286 7.704 7.961 0 U 6.495E+04 0.000E+00 e 0 35 25 #VC 1.00000 #SUP 8.72 287 7.706 1.994 0 U 7.901E+04 0.000E+00 e 0 35 69 #VC 1.00000 #SUP 7.98 288 7.706 1.826 0 U 6.513E+04 0.000E+00 e 0 35 71 #VC 1.00000 #SUP 7.38 289 7.706 7.700 0 U 4.363E+05 0.000E+00 e 0 35 35 #VC 1.00000 #SUP 1.00 290 7.706 8.078 0 U 7.070E+04 0.000E+00 e 0 35 16 #VC 1.00000 #SUP 9.83 291 7.706 4.038 0 U 6.410E+03 0.000E+00 e 0 35 17 #VC 1.00000 #SUP 6.05 292 7.706 3.778 0 U 3.778E+04 0.000E+00 e 0 35 27 #VC 1.00000 #SUP 6.12 293 7.706 3.724 0 U 3.873E+04 0.000E+00 e 0 35 22 #VC 1.00000 #SUP 6.12 294 7.705 1.573 0 U 5.897E+04 0.000E+00 e 0 35 70 #VC 1.00000 #SUP 7.38 295 7.706 3.898 0 U 3.600E+04 0.000E+00 e 0 35 26 #VC 1.00000 #SUP 6.12 296 7.706 0.909 0 U 8.847E+04 0.000E+00 e 0 35 82 #VC 1.00000 #SUP 7.98 297 7.706 1.911 0 U 2.149E+04 0.000E+00 e 0 35 67 #VC 1.00000 #SUP 6.66 298 7.706 4.196 0 U 7.636E+04 0.000E+00 e 0 35 36 #VC 1.00000 #SUP 7.98 299 1.737 8.340 0 U 6.480E+04 0.000E+00 e 0 63 3 #VC 1.00000 #SUP 7.26 300 1.739 7.960 0 U 2.982E+04 0.000E+00 e 0 63 25 #VC 1.00000 #SUP 6.38 302 1.736 1.736 0 U 1.501E+06 0.000E+00 e 0 63 63 #VC 0.94181 #SUP 1.00 75 75 #VC 0.05819 #SUP 1.00 305 1.738 4.009 0 U 6.571E+04 0.000E+00 e 0 63 4 #VC 1.00000 #SUP 5.22 306 1.736 1.607 0 U 1.548E+05 0.000E+00 e 0 63 64 #VC 1.00000 #SUP 5.48 308 0.971 0.969 0 U -1.204E+07 0.000E+00 e 0 60 60 #VC 0.35248 #SUP 1.00 62 62 #VC 0.28174 #SUP 1.00 127 127 #VC 0.28174 #SUP 1.00 83 83 #VC 0.08405 #SUP 1.00 309 0.971 8.558 0 U 2.029E+04 0.000E+00 e 0 60 91 #VC 1.00000 #SUP 7.74 310 0.971 1.705 0 U 1.655E+05 0.000E+00 e 0 60 75 #VC 1.00000 #SUP 4.96 314 1.474 8.185 0 U 3.175E+04 0.000E+00 e 0 51 9 #VC 1.00000 #SUP 6.80 315 1.479 1.475 0 U 1.000E+06 0.000E+00 e 0 51 51 #VC 1.00000 #SUP 1.00 316 1.474 1.856 0 U 6.420E+04 0.000E+00 e 0 51 56 #VC 1.00000 #SUP 3.97 317 1.474 2.943 0 U 1.622E+04 0.000E+00 e 0 51 50 #VC 1.00000 #SUP 4.44 318 1.474 3.997 0 U 5.186E+04 0.000E+00 e 0 51 10 #VC 1.00000 #SUP 5.03 319 8.083 8.182 0 U 5.495E+04 0.000E+00 e 0 16 9 #VC 1.00000 #SUP 8.09 320 8.081 4.055 0 U 5.419E+04 0.000E+00 e 0 16 17 #VC 1.00000 #SUP 6.71 321 8.081 1.994 0 U 3.986E+04 0.000E+00 e 0 16 69 #VC 1.00000 #SUP 6.84 322 8.081 0.847 0 U 5.484E+04 0.000E+00 e 0 16 66 #VC 1.00000 #SUP 6.71 323 8.083 7.701 0 U 7.524E+04 0.000E+00 e 0 16 35 #VC 1.00000 #SUP 9.83 324 8.081 8.081 0 U 4.162E+05 0.000E+00 e 0 16 16 #VC 0.97555 #SUP 1.00 21 21 #VC 0.02445 #SUP 1.00 326 8.084 1.527 0 U 5.255E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 327 8.081 4.006 0 U 3.575E+04 0.000E+00 e 0 16 4 #VC 1.00000 #SUP 3.54 328 8.081 3.894 0 U 1.064E+04 0.000E+00 e 0 16 26 #VC 1.00000 #SUP 4.82 329 8.084 1.917 0 U 1.479E+05 0.000E+00 e 0 16 67 #VC 1.00000 #SUP 6.89 330 8.081 4.196 0 U 3.674E+04 0.000E+00 e 0 16 36 #VC 1.00000 #SUP 7.90 331 4.039 7.910 0 U 2.746E+04 0.000E+00 e 0 30 28 #VC 1.00000 #SUP 4.79 332 4.039 7.955 0 U 5.045E+03 0.000E+00 e 0 30 25 #VC 1.00000 #SUP 1.98 334 4.039 4.039 0 U 4.537E+05 0.000E+00 e 0 30 30 #VC 0.83732 #SUP 1.00 17 17 #VC 0.16268 #SUP 1.00 335 4.039 1.221 0 U 7.975E+04 0.000E+00 e 0 30 31 #VC 1.00000 #SUP 4.20 336 4.039 4.270 0 U 3.047E+04 0.000E+00 e 0 30 29 #VC 1.00000 #SUP 3.72 337 4.039 8.057 0 U 3.267E+03 0.000E+00 e 0 30 21 #VC 1.00000 #SUP 4.70 338 3.804 7.911 0 U 1.023E+04 0.000E+00 e 0 5 28 #VC 1.00000 #SUP 4.19 339 3.800 3.800 0 U 3.940E+04 0.000E+00 e 0 5 5 #VC 0.77806 #SUP 1.00 27 27 #VC 0.22194 #SUP 1.00 340 3.800 4.072 0 U 7.428E+04 0.000E+00 e 0 5 2 #VC 1.00000 #SUP 2.00 341 3.800 8.667 0 U 4.255E+04 0.000E+00 e 0 5 1 #VC 1.00000 #SUP 5.14 342 3.785 8.179 0 U 5.496E+03 0.000E+00 e 0 27 9 #VC 1.00000 #SUP 2.94 343 3.786 8.344 0 U 6.325E+03 0.000E+00 e 0 5 3 #VC 1.00000 #SUP 4.24 344 3.783 7.959 0 U 5.445E+04 0.000E+00 e 0 27 25 #VC 1.00000 #SUP 7.26 345 3.784 7.700 0 U 1.618E+04 0.000E+00 e 0 27 35 #VC 1.00000 #SUP 6.12 346 3.786 8.075 0 U 5.950E+03 0.000E+00 e 0 27 16 #VC 1.00000 #SUP 4.82 347 3.783 3.780 0 U 1.884E+05 0.000E+00 e 0 27 27 #VC 0.88703 #SUP 1.00 5 5 #VC 0.11297 #SUP 1.00 348 3.786 3.894 0 U 8.084E+04 0.000E+00 e 0 27 26 #VC 1.00000 #SUP 3.25 350 4.072 3.800 0 U 4.028E+04 0.000E+00 e 0 2 5 #VC 1.00000 #SUP 2.00 352 4.072 8.667 0 U 2.904E+04 0.000E+00 e 0 2 1 #VC 1.00000 #SUP 5.14 353 3.724 0.903 0 U 1.472E+05 0.000E+00 e 0 22 52 #VC 1.00000 #SUP 4.86 354 3.725 8.343 0 U 1.225E+04 0.000E+00 e 0 22 3 #VC 1.00000 #SUP 6.60 355 3.724 1.821 0 U 1.593E+04 0.000E+00 e 0 22 71 #VC 1.00000 #SUP 3.00 356 3.724 7.698 0 U 1.957E+04 0.000E+00 e 0 22 35 #VC 1.00000 #SUP 6.12 357 3.724 3.724 0 U 3.154E+05 0.000E+00 e 0 22 22 #VC 1.00000 #SUP 1.00 358 3.724 1.578 0 U 1.849E+04 0.000E+00 e 0 22 70 #VC 1.00000 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8.014E+05 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 376 7.189 1.939 0 U 2.806E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 377 7.189 7.588 0 U 4.961E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 378 7.189 3.915 0 U 6.634E+03 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 379 7.189 4.004 0 U 1.672E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 380 1.946 6.937 0 U 2.027E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 381 1.940 1.550 0 U 2.510E+05 0.000E+00 e 0 73 74 #VC 1.00000 #SUP 4.44 382 1.941 4.199 0 U 1.088E+05 0.000E+00 e 0 73 41 #VC 1.00000 #SUP 4.22 383 1.931 0.953 0 U 2.655E+05 0.000E+00 e 0 73 83 #VC 1.00000 #SUP 4.44 384 1.944 7.186 0 U 2.852E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 385 1.927 1.927 0 U 1.824E+06 0.000E+00 e 0 67 67 #VC 0.60711 #SUP 1.00 73 73 #VC 0.39289 #SUP 1.00 386 1.945 7.589 0 U 1.478E+05 0.000E+00 e 0 73 40 #VC 1.00000 #SUP 5.24 387 1.528 8.179 0 U 1.670E+04 0.000E+00 e 0 68 9 #VC 1.00000 #SUP 7.17 388 1.528 4.055 0 U 7.402E+04 0.000E+00 e 0 68 17 #VC 1.00000 #SUP 4.60 389 1.528 0.847 0 U 9.161E+04 0.000E+00 e 0 68 66 #VC 1.00000 #SUP 4.80 390 1.528 8.080 0 U 5.010E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 391 1.528 1.528 0 U 5.282E+05 0.000E+00 e 0 68 68 #VC 0.90714 #SUP 1.00 89 89 #VC 0.07013 #SUP 1.00 74 74 #VC 0.02273 #SUP 1.00 392 1.527 1.921 0 U 2.033E+05 0.000E+00 e 0 68 67 #VC 1.00000 #SUP 5.07 393 1.569 1.994 0 U 1.587E+05 0.000E+00 e 0 70 69 #VC 1.00000 #SUP 5.44 394 1.569 1.821 0 U 5.762E+04 0.000E+00 e 0 70 71 #VC 1.00000 #SUP 4.73 395 1.571 7.699 0 U 5.566E+04 0.000E+00 e 0 70 35 #VC 1.00000 #SUP 7.38 396 1.572 3.724 0 U 2.520E+04 0.000E+00 e 0 70 22 #VC 1.00000 #SUP 3.00 397 1.569 1.569 0 U 6.003E+05 0.000E+00 e 0 70 70 #VC 0.86408 #SUP 1.00 74 74 #VC 0.13592 #SUP 1.00 398 1.569 0.909 0 U 1.639E+05 0.000E+00 e 0 70 82 #VC 1.00000 #SUP 5.33 399 1.569 4.196 0 U 1.108E+05 0.000E+00 e 0 70 36 #VC 1.00000 #SUP 5.30 400 7.592 4.044 0 U 4.056E+04 0.000E+00 e 0 40 17 #VC 1.00000 #SUP 3.20 401 7.592 6.938 0 U 4.010E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 402 7.592 1.554 0 U 7.060E+04 0.000E+00 e 0 40 74 #VC 1.00000 #SUP 5.82 403 7.592 4.199 0 U 8.442E+04 0.000E+00 e 0 40 41 #VC 1.00000 #SUP 5.79 404 7.592 0.953 0 U 6.605E+04 0.000E+00 e 0 40 83 #VC 1.00000 #SUP 5.76 405 7.592 7.185 0 U 6.735E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 406 7.592 1.939 0 U 1.903E+05 0.000E+00 e 0 40 73 #VC 1.00000 #SUP 5.24 407 7.592 7.587 0 U 6.161E+05 0.000E+00 e 0 40 40 #VC 1.00000 #SUP 1.00 408 7.591 3.909 0 U 4.113E+04 0.000E+00 e 0 40 34 #VC 1.00000 #SUP 4.26 409 7.592 4.004 0 U 5.442E+04 0.000E+00 e 0 40 33 #VC 1.00000 #SUP 4.26 412 0.909 0.909 0 U 6.033E+06 0.000E+00 e 0 65 65 #VC 0.37160 #SUP 1.00 82 82 #VC 0.37160 #SUP 1.00 52 52 #VC 0.22128 #SUP 1.00 133 133 #VC 0.02873 #SUP 1.00 61 61 #VC 0.00681 #SUP 1.00 414 0.912 4.007 0 U 1.771E+05 0.000E+00 e 0 65 4 #VC 1.00000 #SUP 4.72 415 0.913 1.607 0 U 1.035E+05 0.000E+00 e 0 65 64 #VC 1.00000 #SUP 5.09 416 1.856 8.185 0 U 8.869E+04 0.000E+00 e 0 56 9 #VC 1.00000 #SUP 6.66 417 1.858 1.478 0 U 5.512E+04 0.000E+00 e 0 56 51 #VC 1.00000 #SUP 3.97 418 1.856 1.856 0 U 4.918E+05 0.000E+00 e 0 56 56 #VC 1.00000 #SUP 1.00 419 1.856 2.943 0 U 4.915E+03 0.000E+00 e 0 56 50 #VC 1.00000 #SUP 4.38 420 1.856 3.997 0 U 7.820E+04 0.000E+00 e 0 56 10 #VC 1.00000 #SUP 4.95 422 3.907 7.180 0 U 4.795E+03 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 423 3.907 7.592 0 U 1.634E+04 0.000E+00 e 0 34 40 #VC 1.00000 #SUP 4.26 424 3.910 3.907 0 U 1.780E+05 0.000E+00 e 0 34 34 #VC 0.79104 #SUP 1.00 26 26 #VC 0.20896 #SUP 1.00 425 3.907 4.010 0 U 8.788E+04 0.000E+00 e 0 34 33 #VC 1.00000 #SUP 2.29 426 0.970 7.915 0 U 1.220E+04 0.000E+00 e 0 127 28 #VC 1.00000 #SUP 3.91 427 0.964 8.339 0 U 2.702E+04 0.000E+00 e 0 62 3 #VC 1.00000 #SUP 6.94 428 0.961 7.963 0 U 1.211E+04 0.000E+00 e 0 62 25 #VC 1.00000 #SUP 5.78 429 0.964 1.736 0 U 1.417E+05 0.000E+00 e 0 62 63 #VC 1.00000 #SUP 4.34 431 0.961 0.961 0 U 3.144E+07 0.000E+00 e 0 62 62 #VC 0.37724 #SUP 1.00 83 83 #VC 0.31737 #SUP 1.00 60 60 #VC 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458 4.001 1.856 0 U 3.297E+04 0.000E+00 e 0 10 56 #VC 1.00000 #SUP 4.95 460 3.997 3.997 0 U -4.827E+04 0.000E+00 e 0 10 10 #VC 0.46963 #SUP 1.00 33 33 #VC 0.34321 #SUP 1.00 4 4 #VC 0.15923 #SUP 1.00 84 84 #VC 0.02793 #SUP 1.00 461 4.270 7.907 0 U 9.280E+03 0.000E+00 e 0 29 28 #VC 1.00000 #SUP 5.77 463 4.278 4.038 0 U 1.873E+04 0.000E+00 e 0 29 30 #VC 1.00000 #SUP 3.72 464 4.270 1.222 0 U 3.986E+04 0.000E+00 e 0 29 31 #VC 1.00000 #SUP 5.31 465 4.274 4.270 0 U 1.092E+05 0.000E+00 e 0 29 29 #VC 1.00000 #SUP 1.00 468 4.014 8.343 0 U 1.931E+04 0.000E+00 e 0 4 3 #VC 1.00000 #SUP 7.13 470 4.012 1.742 0 U 2.675E+04 0.000E+00 e 0 4 63 #VC 1.00000 #SUP 5.22 471 4.007 8.075 0 U 1.541E+04 0.000E+00 e 0 4 16 #VC 1.00000 #SUP 3.54 472 4.013 0.910 0 U 7.080E+04 0.000E+00 e 0 4 65 #VC 1.00000 #SUP 4.72 473 4.012 0.961 0 U 3.531E+04 0.000E+00 e 0 4 62 #VC 1.00000 #SUP 5.08 474 4.006 4.006 0 U 8.102E+05 0.000E+00 e 0 33 33 #VC 0.39417 #SUP 1.00 4 4 #VC 0.36503 #SUP 1.00 10 10 #VC 0.24080 #SUP 1.00 475 4.010 1.613 0 U 3.126E+04 0.000E+00 e 0 4 64 #VC 1.00000 #SUP 5.21 476 3.898 8.175 0 U 8.776E+03 0.000E+00 e 0 26 9 #VC 1.00000 #SUP 2.94 478 3.899 7.961 0 U 5.057E+04 0.000E+00 e 0 26 25 #VC 1.00000 #SUP 6.09 479 3.899 7.697 0 U 1.739E+04 0.000E+00 e 0 26 35 #VC 1.00000 #SUP 6.12 480 3.898 8.075 0 U 5.974E+03 0.000E+00 e 0 26 16 #VC 1.00000 #SUP 4.82 481 3.902 3.778 0 U 8.308E+04 0.000E+00 e 0 26 27 #VC 1.00000 #SUP 3.25 482 3.894 3.894 0 U 6.702E+04 0.000E+00 e 0 26 26 #VC 0.74680 #SUP 1.00 34 34 #VC 0.25320 #SUP 1.00 483 8.057 0.900 0 U 3.854E+04 0.000E+00 e 0 21 52 #VC 1.00000 #SUP 6.36 485 8.056 7.912 0 U 4.718E+04 0.000E+00 e 0 21 28 #VC 1.00000 #SUP 6.23 486 8.057 8.339 0 U 3.433E+04 0.000E+00 e 0 21 3 #VC 1.00000 #SUP 7.33 487 8.057 4.039 0 U 2.232E+04 0.000E+00 e 0 21 30 #VC 1.00000 #SUP 4.70 488 8.060 3.724 0 U 4.095E+04 0.000E+00 e 0 21 22 #VC 1.00000 #SUP 6.32 489 8.057 2.057 0 U 6.260E+04 0.000E+00 e 0 21 53 #VC 1.00000 #SUP 6.64 490 8.057 4.270 0 U 4.041E+04 0.000E+00 e 0 21 29 #VC 1.00000 #SUP 6.38 491 8.057 8.057 0 U 8.747E+04 0.000E+00 e 0 21 21 #VC 0.97555 #SUP 1.00 16 16 #VC 0.02445 #SUP 1.00 492 8.563 4.201 0 U 4.817E+04 0.000E+00 e 0 91 49 #VC 1.00000 #SUP 7.29 493 8.563 3.976 0 U 5.745E+04 0.000E+00 e 0 91 84 #VC 1.00000 #SUP 7.07 494 8.557 0.967 0 U 1.879E+04 0.000E+00 e 0 91 60 #VC 1.00000 #SUP 7.74 495 8.563 8.563 0 U 5.490E+04 0.000E+00 e 0 91 91 #VC 1.00000 #SUP 1.00 496 8.563 1.712 0 U 3.655E+04 0.000E+00 e 0 91 75 #VC 1.00000 #SUP 7.55 497 8.563 1.901 0 U 3.066E+04 0.000E+00 e 0 91 48 #VC 1.00000 #SUP 7.43 499 8.563 0.936 0 U 2.427E+04 0.000E+00 e 0 91 61 #VC 1.00000 #SUP 7.00 500 0.908 8.342 0 U 7.179E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 501 0.909 7.966 0 U 2.545E+04 0.000E+00 e 0 82 25 #VC 1.00000 #SUP 6.78 502 0.909 1.994 0 U 1.635E+05 0.000E+00 e 0 82 69 #VC 1.00000 #SUP 6.00 503 0.912 1.825 0 U 2.534E+05 0.000E+00 e 0 82 71 #VC 1.00000 #SUP 5.26 504 0.909 7.701 0 U 8.751E+04 0.000E+00 e 0 82 35 #VC 1.00000 #SUP 7.98 505 0.909 1.569 0 U 2.151E+05 0.000E+00 e 0 82 70 #VC 1.00000 #SUP 5.33 506 0.909 0.909 0 U 6.033E+06 0.000E+00 e 0 65 65 #VC 0.37160 #SUP 1.00 82 82 #VC 0.37160 #SUP 1.00 52 52 #VC 0.22128 #SUP 1.00 133 133 #VC 0.02873 #SUP 1.00 61 61 #VC 0.00681 #SUP 1.00 507 0.905 4.196 0 U 4.364E+05 0.000E+00 e 0 82 36 #VC 1.00000 #SUP 6.00 510 1.215 1.215 0 U -1.203E+06 0.000E+00 e 0 88 88 #VC 0.38633 #SUP 1.00 31 31 #VC 0.30683 #SUP 1.00 59 59 #VC 0.30683 #SUP 1.00 511 1.219 2.061 0 U 4.260E+04 0.000E+00 e 0 88 85 #VC 1.00000 #SUP 3.26 512 1.707 4.198 0 U 6.801E+04 0.000E+00 e 0 75 49 #VC 1.00000 #SUP 5.57 513 1.712 0.968 0 U 1.790E+05 0.000E+00 e 0 75 60 #VC 1.00000 #SUP 4.96 514 1.710 8.559 0 U 3.006E+04 0.000E+00 e 0 75 91 #VC 1.00000 #SUP 7.55 515 1.700 1.700 0 U 1.926E+06 0.000E+00 e 0 75 75 #VC 0.64456 #SUP 1.00 132 132 #VC 0.35544 #SUP 1.00 516 1.711 8.664 0 U 3.089E+04 0.000E+00 e 0 75 1 #VC 1.00000 #SUP 8.43 517 1.700 1.900 0 U 2.201E+05 0.000E+00 e 0 75 48 #VC 1.00000 #SUP 5.98 519 1.708 0.934 0 U 1.160E+05 0.000E+00 e 0 75 61 #VC 1.00000 #SUP 5.57 520 2.085 3.973 0 U 7.903E+04 0.000E+00 e 0 85 84 #VC 1.00000 #SUP 4.32 522 2.059 1.219 0 U 3.266E+04 0.000E+00 e 0 85 88 #VC 1.00000 #SUP 3.26 523 2.083 2.083 0 U 5.138E+05 0.000E+00 e 0 85 85 #VC 1.00000 #SUP 1.00 524 8.670 4.198 0 U 7.347E+04 0.000E+00 e 0 1 49 #VC 1.00000 #SUP 9.28 525 8.670 7.910 0 U 6.117E+04 0.000E+00 e 0 1 28 #VC 1.00000 #SUP 7.01 526 8.670 3.976 0 U 1.279E+04 0.000E+00 e 0 1 84 #VC 1.00000 #SUP 7.98 527 8.670 3.800 0 U 9.202E+04 0.000E+00 e 0 1 5 #VC 1.00000 #SUP 5.14 528 8.670 4.072 0 U 1.083E+05 0.000E+00 e 0 1 2 #VC 1.00000 #SUP 5.14 529 8.670 0.967 0 U 2.608E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 530 8.670 2.072 0 U 9.663E+03 0.000E+00 e 0 1 85 #VC 1.00000 #SUP 7.76 531 8.670 1.223 0 U 6.934E+03 0.000E+00 e 0 1 59 #VC 1.00000 #SUP 8.88 532 8.670 4.270 0 U 1.133E+04 0.000E+00 e 0 1 29 #VC 1.00000 #SUP 3.17 533 8.670 1.707 0 U 3.568E+04 0.000E+00 e 0 1 75 #VC 1.00000 #SUP 8.43 534 8.670 8.664 0 U 4.108E+05 0.000E+00 e 0 1 1 #VC 1.00000 #SUP 1.00 535 8.670 1.900 0 U 2.676E+04 0.000E+00 e 0 1 48 #VC 1.00000 #SUP 9.45 536 1.900 4.198 0 U 6.731E+04 0.000E+00 e 0 48 49 #VC 1.00000 #SUP 5.36 537 1.903 7.915 0 U 6.332E+03 0.000E+00 e 0 48 28 #VC 1.00000 #SUP 4.15 539 1.903 8.559 0 U 2.279E+04 0.000E+00 e 0 48 91 #VC 1.00000 #SUP 7.43 540 1.904 1.705 0 U 1.901E+05 0.000E+00 e 0 48 75 #VC 1.00000 #SUP 5.98 541 1.902 8.664 0 U 2.296E+04 0.000E+00 e 0 48 1 #VC 1.00000 #SUP 9.45 542 1.900 1.900 0 U 4.981E+06 0.000E+00 e 0 48 48 #VC 0.68447 #SUP 1.00 67 67 #VC 0.31553 #SUP 1.00 545 1.911 8.180 0 U 1.165E+05 0.000E+00 e 0 67 9 #VC 1.00000 #SUP 6.92 546 1.916 8.339 0 U 5.379E+03 0.000E+00 e 0 67 3 #VC 1.00000 #SUP 3.35 547 1.906 7.965 0 U 7.740E+03 0.000E+00 e 0 67 25 #VC 1.00000 #SUP 4.88 548 1.925 4.055 0 U 1.269E+05 0.000E+00 e 0 67 17 #VC 1.00000 #SUP 5.18 549 1.919 0.847 0 U 1.856E+05 0.000E+00 e 0 67 66 #VC 1.00000 #SUP 5.18 550 1.919 7.699 0 U 2.102E+04 0.000E+00 e 0 67 35 #VC 1.00000 #SUP 6.66 551 1.920 8.081 0 U 1.373E+05 0.000E+00 e 0 67 16 #VC 1.00000 #SUP 6.89 552 1.911 1.528 0 U 1.728E+05 0.000E+00 e 0 67 68 #VC 1.00000 #SUP 5.07 553 1.911 1.911 0 U -3.038E+06 0.000E+00 e 0 67 67 #VC 0.68447 #SUP 1.00 48 48 #VC 0.31553 #SUP 1.00 554 1.220 4.198 0 U 1.708E+04 0.000E+00 e 0 59 49 #VC 1.00000 #SUP 5.34 556 1.229 8.562 0 U 3.925E+03 0.000E+00 e 0 59 91 #VC 1.00000 #SUP 7.63 558 1.218 1.895 0 U 1.346E+04 0.000E+00 e 0 59 48 #VC 1.00000 #SUP 5.11 559 1.209 1.209 0 U 8.539E+06 0.000E+00 e 0 59 59 #VC 0.45618 #SUP 1.00 88 88 #VC 0.36231 #SUP 1.00 31 31 #VC 0.18151 #SUP 1.00 563 4.196 1.994 0 U 2.042E+04 0.000E+00 e 0 36 69 #VC 1.00000 #SUP 6.00 564 4.196 1.821 0 U 9.885E+03 0.000E+00 e 0 36 71 #VC 1.00000 #SUP 5.40 565 4.196 7.694 0 U 1.288E+04 0.000E+00 e 0 36 35 #VC 1.00000 #SUP 7.98 566 4.196 8.075 0 U 8.824E+03 0.000E+00 e 0 36 16 #VC 1.00000 #SUP 7.90 567 4.196 1.569 0 U 2.118E+04 0.000E+00 e 0 36 70 #VC 1.00000 #SUP 5.30 568 4.198 0.902 0 U 9.955E+04 0.000E+00 e 0 36 82 #VC 1.00000 #SUP 6.00 569 4.198 4.196 0 U 1.571E+06 0.000E+00 e 0 36 36 #VC 0.33546 #SUP 1.00 49 49 #VC 0.33546 #SUP 1.00 41 41 #VC 0.32908 #SUP 1.00 570 1.612 8.341 0 U 5.206E+04 0.000E+00 e 0 64 3 #VC 1.00000 #SUP 7.26 571 1.610 7.960 0 U 3.217E+04 0.000E+00 e 0 64 25 #VC 1.00000 #SUP 6.33 572 1.612 1.736 0 U 1.509E+05 0.000E+00 e 0 64 63 #VC 1.00000 #SUP 5.48 574 1.604 0.967 0 U 9.540E+04 0.000E+00 e 0 64 62 #VC 1.00000 #SUP 5.28 575 1.614 4.006 0 U 1.001E+05 0.000E+00 e 0 64 4 #VC 1.00000 #SUP 5.21 576 1.607 1.607 0 U 4.336E+05 0.000E+00 e 0 64 64 #VC 1.00000 #SUP 1.00 578 4.004 7.180 0 U 9.564E+03 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 579 4.004 7.590 0 U 1.617E+04 0.000E+00 e 0 33 40 #VC 1.00000 #SUP 4.26 581 4.004 4.004 0 U -2.089E+05 0.000E+00 e 0 33 33 #VC 0.39604 #SUP 1.00 4 4 #VC 0.31454 #SUP 1.00 10 10 #VC 0.28943 #SUP 1.00 584 0.934 8.559 0 U 1.668E+04 0.000E+00 e 0 61 91 #VC 1.00000 #SUP 7.00 587 0.926 1.214 0 U 1.142E+05 0.000E+00 e 0 61 59 #VC 1.00000 #SUP 4.70 588 0.934 0.934 0 U 6.525E+06 0.000E+00 e 0 61 61 #VC 0.91233 #SUP 1.00 83 83 #VC 0.05425 #SUP 1.00 82 82 #VC 0.01671 #SUP 1.00 65 65 #VC 0.01671 #SUP 1.00 589 8.083 1.565 0 U 3.132E+04 0.000E+00 e 0 16 70 #VC 1.00000 #SUP 6.84 590 1.575 8.076 0 U 2.936E+04 0.000E+00 e 0 70 16 #VC 1.00000 #SUP 6.84 591 2.946 0.916 0 U 6.806E+03 0.000E+00 e 0 50 65 #VC 1.00000 #SUP 2.91 592 0.916 2.940 0 U 1.289E+04 0.000E+00 e 0 65 50 #VC 1.00000 #SUP 2.91 593 1.929 0.890 0 U 2.966E+05 0.000E+00 e 0 73 133 #VC 1.00000 #SUP 4.37 594 0.891 1.924 0 U 3.158E+05 0.000E+00 e 0 133 73 #VC 1.00000 #SUP 4.37 595 8.184 0.884 0 U 2.891E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 596 0.889 8.184 0 U 3.163E+04 0.000E+00 e 0 0 0 #VC 1.00000 #SUP 1.00 597 1.613 3.781 0 U 1.074E+04 0.000E+00 e 0 64 5 #VC 1.00000 #SUP 2.25 598 3.784 1.608 0 U 4.910E+03 0.000E+00 e 0 5 64 #VC 1.00000 #SUP 2.25 599 7.495 2.940 0 U 1.467E+04 0.000E+00 e 0 143 50 #VC 1.00000 #SUP 1.92 600 2.953 7.478 0 U 6.679E+03 0.000E+00 e 0 50 143 #VC 1.00000 #SUP 1.92 601 0.902 4.268 0 U 0.000E+00 0.000E+00 e 0 82 29 #VC 1.00000 #SUP 2.23 ; 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 2 . . H 1 H . . 6598.480 Hz . . . 599887000 . . 30544 1 stop_ save_