data_31093 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31093 _Entry.Title ; Solution NMR structure of synthetic peptide AMPCry10Aa_5 rational designed from Cry10Aa bacterial protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-06-07 _Entry.Accession_date 2023-06-07 _Entry.Last_release_date 2023-09-19 _Entry.Original_release_date 2023-09-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 J. Barra J. B. . . 31093 2 C. Freitas C. D.P. . . 31093 3 T. Rios T. B. . . 31093 4 M. Maximiano M. R. . . 31093 5 F. Fernandes F. C. . . 31093 6 G. Amorim G. C. . . 31093 7 W. Porto W. F. . . 31093 8 M. Grossi-de-Sa M. F. . . 31093 9 O. Franco O. F. . . 31093 10 L. Liao L. M. . . 31093 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMPCry10Aa_5 . 31093 'ANTIMICROBIAL PROTEIN' . 31093 Antimicrobial . 31093 Designed . 31093 Peptide. . 31093 Rational . 31093 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31093 spectral_peak_list 1 31093 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 72 31093 '1H chemical shifts' 158 31093 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 . . 2024-06-20 . original BMRB . 31093 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8T3N 'BMRB Entry Tracking System' 31093 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31093 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution NMR structure of synthetic peptide AMPCry10Aa_5 rational designed from Cry10Aa bacterial protein ; _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 J. Barra J. B. . . 31093 1 2 C. Freitas C. D.P. . . 31093 1 3 T. Rios T. B. . . 31093 1 4 M. Maximiano M. R. . . 31093 1 5 F. Fernandes F. C. . . 31093 1 6 G. Amorim G. C. . . 31093 1 7 W. Porto W. F. . . 31093 1 8 M. Grossi-de-Sa M. F. . . 31093 1 9 O. Franco O. F. . . 31093 1 10 L. Liao L. M. . . 31093 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31093 _Assembly.ID 1 _Assembly.Name 'Pesticidal crystal protein Cry10Aa peptide' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31093 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31093 _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 ; IINVKTSLKTIIKNALDKIQ X ; _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 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2255.763 _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 '78 kDa crystal protein' common 31093 1 'Crystaline entomocidal protoxin' common 31093 1 'Insecticidal delta-endotoxin CryXA(a)' common 31093 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 . 31093 1 2 . ILE . 31093 1 3 . ASN . 31093 1 4 . VAL . 31093 1 5 . LYS . 31093 1 6 . THR . 31093 1 7 . SER . 31093 1 8 . LEU . 31093 1 9 . LYS . 31093 1 10 . THR . 31093 1 11 . ILE . 31093 1 12 . ILE . 31093 1 13 . LYS . 31093 1 14 . ASN . 31093 1 15 . ALA . 31093 1 16 . LEU . 31093 1 17 . ASP . 31093 1 18 . LYS . 31093 1 19 . ILE . 31093 1 20 . GLN . 31093 1 21 . NH2 . 31093 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 31093 1 . ILE 2 2 31093 1 . ASN 3 3 31093 1 . VAL 4 4 31093 1 . LYS 5 5 31093 1 . THR 6 6 31093 1 . SER 7 7 31093 1 . LEU 8 8 31093 1 . LYS 9 9 31093 1 . THR 10 10 31093 1 . ILE 11 11 31093 1 . ILE 12 12 31093 1 . LYS 13 13 31093 1 . ASN 14 14 31093 1 . ALA 15 15 31093 1 . LEU 16 16 31093 1 . ASP 17 17 31093 1 . LYS 18 18 31093 1 . ILE 19 19 31093 1 . GLN 20 20 31093 1 . NH2 21 21 31093 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 31093 _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 . 1428 organism . 'Bacillus thuringiensis' 'Bacillus thuringiensis' . . Bacteria . Bacillus thuringiensis . . . . . . . . . . . . . 31093 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 31093 _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' . . . . . . . . . . . . . . . . 31093 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 31093 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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 no _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 31093 NH2 N SMILES ACDLabs 10.04 31093 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31093 NH2 [NH2] SMILES CACTVS 3.341 31093 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31093 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31093 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31093 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 31093 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 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 31093 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31093 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31093 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 N N 1 . 31093 NH2 2 . SING N HN2 N N 2 . 31093 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31093 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.5 mM AMPCry10Aa_5 - Peptide, 75 mM [U-99% 2H] SDS-d25, 0.05 % [U-99% 2H] DSS-d6, 90 % v/v H2O, 10 % v/v [U-99% 2H] D2O, 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 'AMPCry10Aa_5 - Peptide' 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM . . . . 31093 1 2 SDS-d25 '[U-99% 2H]' . . . . . . 75 . . mM . . . . 31093 1 3 DSS-d6 '[U-99% 2H]' . . . . . . 0.05 . . % . . . . 31093 1 4 H2O 'natural abundance' . . . . . . 90 . . '% v/v' . . . . 31093 1 5 D2O '[U-99% 2H]' . . . . . . 10 . . '% v/v' . . . . 31093 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 31093 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' acid . 'Not defined' 31093 1 pH 4.7 . pH 31093 1 pressure 1 . atm 31093 1 temperature 298 . K 31093 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31093 _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' . . 31093 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31093 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31093 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31093 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31093 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31093 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis Assign' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31093 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31093 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31093 _Software.ID 4 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 31093 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31093 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 31093 _Software.ID 5 _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' . . 31093 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31093 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31093 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 31093 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 500 . . . 31093 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 31093 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31093 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31093 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31093 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 31093 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31093 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31093 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 31093 _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' . . . 31093 1 2 '2D 1H-1H NOESY' . . . 31093 1 3 '2D 1H-13C HSQC' . . . 31093 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 4.035 0.0 . 1 . . 112 . A 1 ILE HA . 31093 1 2 . 1 . 1 1 1 ILE HB H 1 1.989 0.0 . 1 . . 185 . A 1 ILE HB . 31093 1 3 . 1 . 1 1 1 ILE HG12 H 1 1.601 0.0 . 2 . . 182 . A 1 ILE HG12 . 31093 1 4 . 1 . 1 1 1 ILE HG13 H 1 1.601 0.0 . 2 . . 183 . A 1 ILE HG13 . 31093 1 5 . 1 . 1 1 1 ILE HG21 H 1 1.038 0.0 . 1 . . 179 . A 1 ILE HG21 . 31093 1 6 . 1 . 1 1 1 ILE HG22 H 1 1.038 0.0 . 1 . . 179 . A 1 ILE HG22 . 31093 1 7 . 1 . 1 1 1 ILE HG23 H 1 1.038 0.0 . 1 . . 179 . A 1 ILE HG23 . 31093 1 8 . 1 . 1 1 1 ILE CA C 13 60.377 . . 1 . . 113 . A 1 ILE CA . 31093 1 9 . 1 . 1 1 1 ILE CB C 13 39.154 . . 1 . . 184 . A 1 ILE CB . 31093 1 10 . 1 . 1 1 1 ILE CG1 C 13 26.824 . . 1 . . 181 . A 1 ILE CG1 . 31093 1 11 . 1 . 1 1 1 ILE CG2 C 13 16.703 . . 1 . . 180 . A 1 ILE CG2 . 31093 1 12 . 1 . 1 2 2 ILE H H 1 8.017 0.0 . 1 . . 103 . A 2 ILE H . 31093 1 13 . 1 . 1 2 2 ILE HA H 1 4.209 0.0 . 1 . . 102 . A 2 ILE HA . 31093 1 14 . 1 . 1 2 2 ILE HB H 1 1.902 0.0 . 1 . . 106 . A 2 ILE HB . 31093 1 15 . 1 . 1 2 2 ILE HG12 H 1 1.178 0.002 . 2 . . 108 . A 2 ILE HG12 . 31093 1 16 . 1 . 1 2 2 ILE HG13 H 1 1.178 0.002 . 2 . . 109 . A 2 ILE HG13 . 31093 1 17 . 1 . 1 2 2 ILE HG21 H 1 0.948 0.002 . 1 . . 111 . A 2 ILE HG21 . 31093 1 18 . 1 . 1 2 2 ILE HG22 H 1 0.948 0.002 . 1 . . 111 . A 2 ILE HG22 . 31093 1 19 . 1 . 1 2 2 ILE HG23 H 1 0.948 0.002 . 1 . . 111 . A 2 ILE HG23 . 31093 1 20 . 1 . 1 2 2 ILE CA C 13 61.488 . . 1 . . 104 . A 2 ILE CA . 31093 1 21 . 1 . 1 2 2 ILE CB C 13 39.276 . . 1 . . 105 . A 2 ILE CB . 31093 1 22 . 1 . 1 2 2 ILE CG1 C 13 27.055 . . 1 . . 107 . A 2 ILE CG1 . 31093 1 23 . 1 . 1 2 2 ILE CG2 C 13 17.506 . . 1 . . 110 . A 2 ILE CG2 . 31093 1 24 . 1 . 1 3 3 ASN H H 1 8.401 0.0 . 1 . . 40 . A 3 ASN H . 31093 1 25 . 1 . 1 3 3 ASN HA H 1 4.851 0.0 . 1 . . 41 . A 3 ASN HA . 31093 1 26 . 1 . 1 3 3 ASN HB2 H 1 2.781 0.0 . 2 . . 38 . A 3 ASN HB2 . 31093 1 27 . 1 . 1 3 3 ASN HB3 H 1 3.013 0.009 . 2 . . 39 . A 3 ASN HB3 . 31093 1 28 . 1 . 1 3 3 ASN HD21 H 1 6.847 0.002 . 1 . . 202 . A 3 ASN HD21 . 31093 1 29 . 1 . 1 3 3 ASN HD22 H 1 7.615 0.0 . 1 . . 203 . A 3 ASN HD22 . 31093 1 30 . 1 . 1 3 3 ASN CB C 13 38.701 0.0 . 1 . . 37 . A 3 ASN CB . 31093 1 31 . 1 . 1 4 4 VAL H H 1 8.398 0.001 . 1 . . 16 . A 4 VAL H . 31093 1 32 . 1 . 1 4 4 VAL HA H 1 3.738 0.0 . 1 . . 15 . A 4 VAL HA . 31093 1 33 . 1 . 1 4 4 VAL HB H 1 2.207 0.0 . 1 . . 17 . A 4 VAL HB . 31093 1 34 . 1 . 1 4 4 VAL HG11 H 1 0.948 0.0 . 2 . . 18 . A 4 VAL HG11 . 31093 1 35 . 1 . 1 4 4 VAL HG12 H 1 0.948 0.0 . 2 . . 18 . A 4 VAL HG12 . 31093 1 36 . 1 . 1 4 4 VAL HG13 H 1 0.948 0.0 . 2 . . 18 . A 4 VAL HG13 . 31093 1 37 . 1 . 1 4 4 VAL HG21 H 1 1.039 0.0 . 2 . . 19 . A 4 VAL HG21 . 31093 1 38 . 1 . 1 4 4 VAL HG22 H 1 1.039 0.0 . 2 . . 19 . A 4 VAL HG22 . 31093 1 39 . 1 . 1 4 4 VAL HG23 H 1 1.039 0.0 . 2 . . 19 . A 4 VAL HG23 . 31093 1 40 . 1 . 1 4 4 VAL CA C 13 65.583 . . 1 . . 23 . A 4 VAL CA . 31093 1 41 . 1 . 1 4 4 VAL CB C 13 31.950 . . 1 . . 22 . A 4 VAL CB . 31093 1 42 . 1 . 1 4 4 VAL CG1 C 13 21.566 . . 2 . . 20 . A 4 VAL CG1 . 31093 1 43 . 1 . 1 4 4 VAL CG2 C 13 22.176 . . 2 . . 21 . A 4 VAL CG2 . 31093 1 44 . 1 . 1 5 5 LYS H H 1 8.259 0.002 . 1 . . 125 . A 5 LYS H . 31093 1 45 . 1 . 1 5 5 LYS HA H 1 3.929 0.002 . 1 . . 124 . A 5 LYS HA . 31093 1 46 . 1 . 1 5 5 LYS HB2 H 1 1.946 0.003 . 2 . . 137 . A 5 LYS HB2 . 31093 1 47 . 1 . 1 5 5 LYS HB3 H 1 1.946 0.002 . 2 . . 138 . A 5 LYS HB3 . 31093 1 48 . 1 . 1 5 5 LYS HG2 H 1 1.385 0.0 . 2 . . 133 . A 5 LYS HG2 . 31093 1 49 . 1 . 1 5 5 LYS HG3 H 1 1.385 0.0 . 2 . . 135 . A 5 LYS HG3 . 31093 1 50 . 1 . 1 5 5 LYS HD2 H 1 1.798 0.0 . 2 . . 169 . A 5 LYS HD2 . 31093 1 51 . 1 . 1 5 5 LYS HD3 H 1 1.798 0.0 . 2 . . 170 . A 5 LYS HD3 . 31093 1 52 . 1 . 1 5 5 LYS HE2 H 1 3.034 0.0 . 2 . . 172 . A 5 LYS HE2 . 31093 1 53 . 1 . 1 5 5 LYS HE3 H 1 3.034 0.002 . 2 . . 173 . A 5 LYS HE3 . 31093 1 54 . 1 . 1 5 5 LYS CA C 13 60.593 . . 1 . . 126 . A 5 LYS CA . 31093 1 55 . 1 . 1 5 5 LYS CB C 13 32.132 . . 1 . . 139 . A 5 LYS CB . 31093 1 56 . 1 . 1 5 5 LYS CG C 13 25.865 . . 1 . . 136 . A 5 LYS CG . 31093 1 57 . 1 . 1 5 5 LYS CD C 13 29.372 . . 1 . . 171 . A 5 LYS CD . 31093 1 58 . 1 . 1 5 5 LYS CE C 13 42.161 . . 1 . . 174 . A 5 LYS CE . 31093 1 59 . 1 . 1 6 6 THR H H 1 7.987 0.0 . 1 . . 36 . A 6 THR H . 31093 1 60 . 1 . 1 6 6 THR HA H 1 4.045 0.006 . 1 . . 33 . A 6 THR HA . 31093 1 61 . 1 . 1 6 6 THR HB H 1 4.168 0.0 . 1 . . 31 . A 6 THR HB . 31093 1 62 . 1 . 1 6 6 THR HG21 H 1 1.252 0.003 . 1 . . 35 . A 6 THR HG21 . 31093 1 63 . 1 . 1 6 6 THR HG22 H 1 1.252 0.003 . 1 . . 35 . A 6 THR HG22 . 31093 1 64 . 1 . 1 6 6 THR HG23 H 1 1.252 0.003 . 1 . . 35 . A 6 THR HG23 . 31093 1 65 . 1 . 1 6 6 THR CA C 13 65.299 . . 1 . . 32 . A 6 THR CA . 31093 1 66 . 1 . 1 6 6 THR CB C 13 68.688 . . 1 . . 30 . A 6 THR CB . 31093 1 67 . 1 . 1 6 6 THR CG2 C 13 21.804 . . 1 . . 34 . A 6 THR CG2 . 31093 1 68 . 1 . 1 7 7 SER H H 1 8.132 0.0 . 1 . . 25 . A 7 SER H . 31093 1 69 . 1 . 1 7 7 SER HA H 1 4.391 0.0 . 1 . . 24 . A 7 SER HA . 31093 1 70 . 1 . 1 7 7 SER HB2 H 1 4.049 0.003 . 2 . . 27 . A 7 SER HB2 . 31093 1 71 . 1 . 1 7 7 SER HB3 H 1 3.910 0.003 . 2 . . 28 . A 7 SER HB3 . 31093 1 72 . 1 . 1 7 7 SER CA C 13 61.772 . . 1 . . 26 . A 7 SER CA . 31093 1 73 . 1 . 1 7 7 SER CB C 13 63.048 0.0 . 1 . . 29 . A 7 SER CB . 31093 1 74 . 1 . 1 8 8 LEU H H 1 8.439 0.0 . 1 . . 83 . A 8 LEU H . 31093 1 75 . 1 . 1 8 8 LEU HA H 1 4.080 0.011 . 1 . . 82 . A 8 LEU HA . 31093 1 76 . 1 . 1 8 8 LEU HB2 H 1 1.574 0.003 . 2 . . 85 . A 8 LEU HB2 . 31093 1 77 . 1 . 1 8 8 LEU HB3 H 1 1.574 0.003 . 2 . . 86 . A 8 LEU HB3 . 31093 1 78 . 1 . 1 8 8 LEU HG H 1 1.862 0.0 . 1 . . 88 . A 8 LEU HG . 31093 1 79 . 1 . 1 8 8 LEU HD11 H 1 0.901 0.0 . 1 . . 89 . A 8 LEU HD11 . 31093 1 80 . 1 . 1 8 8 LEU HD12 H 1 0.901 0.0 . 1 . . 89 . A 8 LEU HD12 . 31093 1 81 . 1 . 1 8 8 LEU HD13 H 1 0.901 0.0 . 1 . . 89 . A 8 LEU HD13 . 31093 1 82 . 1 . 1 8 8 LEU CA C 13 58.062 . . 1 . . 81 . A 8 LEU CA . 31093 1 83 . 1 . 1 8 8 LEU CB C 13 41.760 . . 1 . . 84 . A 8 LEU CB . 31093 1 84 . 1 . 1 8 8 LEU CG C 13 27.067 . . 1 . . 87 . A 8 LEU CG . 31093 1 85 . 1 . 1 8 8 LEU CD1 C 13 23.948 . . 1 . . 178 . A 8 LEU CD1 . 31093 1 86 . 1 . 1 9 9 LYS H H 1 8.138 0.001 . 1 . . 132 . A 9 LYS H . 31093 1 87 . 1 . 1 9 9 LYS HA H 1 3.831 0.005 . 1 . . 131 . A 9 LYS HA . 31093 1 88 . 1 . 1 9 9 LYS HB2 H 1 1.966 0.006 . 2 . . 153 . A 9 LYS HB2 . 31093 1 89 . 1 . 1 9 9 LYS HB3 H 1 1.966 0.006 . 2 . . 154 . A 9 LYS HB3 . 31093 1 90 . 1 . 1 9 9 LYS HG2 H 1 1.644 0.006 . 2 . . 176 . A 9 LYS HG2 . 31093 1 91 . 1 . 1 9 9 LYS HG3 H 1 1.644 0.006 . 2 . . 177 . A 9 LYS HG3 . 31093 1 92 . 1 . 1 9 9 LYS HD2 H 1 1.777 0.005 . 2 . . 156 . A 9 LYS HD2 . 31093 1 93 . 1 . 1 9 9 LYS HD3 H 1 1.777 0.005 . 2 . . 157 . A 9 LYS HD3 . 31093 1 94 . 1 . 1 9 9 LYS HE2 H 1 2.972 0.0 . 2 . . 150 . A 9 LYS HE2 . 31093 1 95 . 1 . 1 9 9 LYS HE3 H 1 2.972 0.0 . 2 . . 151 . A 9 LYS HE3 . 31093 1 96 . 1 . 1 9 9 LYS CA C 13 60.944 . . 1 . . 130 . A 9 LYS CA . 31093 1 97 . 1 . 1 9 9 LYS CB C 13 32.021 . . 1 . . 152 . A 9 LYS CB . 31093 1 98 . 1 . 1 9 9 LYS CG C 13 25.828 . . 1 . . 175 . A 9 LYS CG . 31093 1 99 . 1 . 1 9 9 LYS CD C 13 29.379 . . 1 . . 155 . A 9 LYS CD . 31093 1 100 . 1 . 1 9 9 LYS CE C 13 42.103 . . 1 . . 149 . A 9 LYS CE . 31093 1 101 . 1 . 1 10 10 THR H H 1 7.807 0.001 . 1 . . 53 . A 10 THR H . 31093 1 102 . 1 . 1 10 10 THR HA H 1 3.857 0.005 . 1 . . 57 . A 10 THR HA . 31093 1 103 . 1 . 1 10 10 THR HB H 1 4.391 0.0 . 1 . . 55 . A 10 THR HB . 31093 1 104 . 1 . 1 10 10 THR HG21 H 1 1.265 0.001 . 1 . . 54 . A 10 THR HG21 . 31093 1 105 . 1 . 1 10 10 THR HG22 H 1 1.265 0.001 . 1 . . 54 . A 10 THR HG22 . 31093 1 106 . 1 . 1 10 10 THR HG23 H 1 1.265 0.001 . 1 . . 54 . A 10 THR HG23 . 31093 1 107 . 1 . 1 10 10 THR CA C 13 66.859 . . 1 . . 58 . A 10 THR CA . 31093 1 108 . 1 . 1 10 10 THR CB C 13 68.945 . . 1 . . 56 . A 10 THR CB . 31093 1 109 . 1 . 1 10 10 THR CG2 C 13 21.840 . . 1 . . 52 . A 10 THR CG2 . 31093 1 110 . 1 . 1 11 11 ILE H H 1 7.932 0.0 . 1 . . 120 . A 11 ILE H . 31093 1 111 . 1 . 1 11 11 ILE HA H 1 3.841 0.005 . 1 . . 115 . A 11 ILE HA . 31093 1 112 . 1 . 1 11 11 ILE HB H 1 1.999 0.007 . 1 . . 117 . A 11 ILE HB . 31093 1 113 . 1 . 1 11 11 ILE HG12 H 1 1.271 0.001 . 2 . . 161 . A 11 ILE HG12 . 31093 1 114 . 1 . 1 11 11 ILE HG13 H 1 1.271 0.001 . 2 . . 162 . A 11 ILE HG13 . 31093 1 115 . 1 . 1 11 11 ILE HG21 H 1 0.969 0.004 . 1 . . 119 . A 11 ILE HG21 . 31093 1 116 . 1 . 1 11 11 ILE HG22 H 1 0.969 0.004 . 1 . . 119 . A 11 ILE HG22 . 31093 1 117 . 1 . 1 11 11 ILE HG23 H 1 0.969 0.004 . 1 . . 119 . A 11 ILE HG23 . 31093 1 118 . 1 . 1 11 11 ILE HD11 H 1 0.890 0.006 . 1 . . 159 . A 11 ILE HD11 . 31093 1 119 . 1 . 1 11 11 ILE HD12 H 1 0.890 0.006 . 1 . . 159 . A 11 ILE HD12 . 31093 1 120 . 1 . 1 11 11 ILE HD13 H 1 0.890 0.006 . 1 . . 159 . A 11 ILE HD13 . 31093 1 121 . 1 . 1 11 11 ILE CA C 13 65.315 . . 1 . . 114 . A 11 ILE CA . 31093 1 122 . 1 . 1 11 11 ILE CB C 13 38.488 . . 1 . . 116 . A 11 ILE CB . 31093 1 123 . 1 . 1 11 11 ILE CG1 C 13 28.517 . . 1 . . 160 . A 11 ILE CG1 . 31093 1 124 . 1 . 1 11 11 ILE CG2 C 13 17.487 . . 1 . . 118 . A 11 ILE CG2 . 31093 1 125 . 1 . 1 11 11 ILE CD1 C 13 13.693 . . 1 . . 158 . A 11 ILE CD1 . 31093 1 126 . 1 . 1 12 12 ILE H H 1 8.273 0.006 . 1 . . 123 . A 12 ILE H . 31093 1 127 . 1 . 1 12 12 ILE HA H 1 3.669 0.0 . 1 . . 122 . A 12 ILE HA . 31093 1 128 . 1 . 1 12 12 ILE HB H 1 1.967 0.005 . 1 . . 141 . A 12 ILE HB . 31093 1 129 . 1 . 1 12 12 ILE HG12 H 1 1.164 0.002 . 2 . . 143 . A 12 ILE HG12 . 31093 1 130 . 1 . 1 12 12 ILE HG13 H 1 1.164 0.002 . 2 . . 144 . A 12 ILE HG13 . 31093 1 131 . 1 . 1 12 12 ILE HG21 H 1 0.935 0.006 . 1 . . 146 . A 12 ILE HG21 . 31093 1 132 . 1 . 1 12 12 ILE HG22 H 1 0.935 0.006 . 1 . . 146 . A 12 ILE HG22 . 31093 1 133 . 1 . 1 12 12 ILE HG23 H 1 0.935 0.006 . 1 . . 146 . A 12 ILE HG23 . 31093 1 134 . 1 . 1 12 12 ILE HD11 H 1 0.829 0.0 . 1 . . 148 . A 12 ILE HD11 . 31093 1 135 . 1 . 1 12 12 ILE HD12 H 1 0.829 0.0 . 1 . . 148 . A 12 ILE HD12 . 31093 1 136 . 1 . 1 12 12 ILE HD13 H 1 0.829 0.0 . 1 . . 148 . A 12 ILE HD13 . 31093 1 137 . 1 . 1 12 12 ILE CA C 13 65.181 . . 1 . . 121 . A 12 ILE CA . 31093 1 138 . 1 . 1 12 12 ILE CB C 13 37.387 . . 1 . . 140 . A 12 ILE CB . 31093 1 139 . 1 . 1 12 12 ILE CG1 C 13 27.125 . . 1 . . 142 . A 12 ILE CG1 . 31093 1 140 . 1 . 1 12 12 ILE CG2 C 13 17.552 . . 1 . . 145 . A 12 ILE CG2 . 31093 1 141 . 1 . 1 12 12 ILE CD1 C 13 13.092 . . 1 . . 147 . A 12 ILE CD1 . 31093 1 142 . 1 . 1 13 13 LYS H H 1 8.316 0.007 . 1 . . 129 . A 13 LYS H . 31093 1 143 . 1 . 1 13 13 LYS HA H 1 3.929 0.0 . 1 . . 128 . A 13 LYS HA . 31093 1 144 . 1 . 1 13 13 LYS HB2 H 1 1.997 0.009 . 2 . . 194 . A 13 LYS HB2 . 31093 1 145 . 1 . 1 13 13 LYS HB3 H 1 1.998 0.007 . 2 . . 195 . A 13 LYS HB3 . 31093 1 146 . 1 . 1 13 13 LYS HG2 H 1 1.486 0.0 . 2 . . 187 . A 13 LYS HG2 . 31093 1 147 . 1 . 1 13 13 LYS HG3 H 1 1.486 0.0 . 2 . . 189 . A 13 LYS HG3 . 31093 1 148 . 1 . 1 13 13 LYS HD2 H 1 1.656 0.002 . 2 . . 191 . A 13 LYS HD2 . 31093 1 149 . 1 . 1 13 13 LYS HD3 H 1 1.656 0.002 . 2 . . 192 . A 13 LYS HD3 . 31093 1 150 . 1 . 1 13 13 LYS CA C 13 59.829 . . 1 . . 127 . A 13 LYS CA . 31093 1 151 . 1 . 1 13 13 LYS CB C 13 32.007 . . 1 . . 193 . A 13 LYS CB . 31093 1 152 . 1 . 1 13 13 LYS CG C 13 25.045 . . 1 . . 186 . A 13 LYS CG . 31093 1 153 . 1 . 1 13 13 LYS CD C 13 28.935 . . 1 . . 190 . A 13 LYS CD . 31093 1 154 . 1 . 1 14 14 ASN H H 1 8.337 0.009 . 1 . . 69 . A 14 ASN H . 31093 1 155 . 1 . 1 14 14 ASN HA H 1 4.479 0.001 . 1 . . 68 . A 14 ASN HA . 31093 1 156 . 1 . 1 14 14 ASN HB2 H 1 3.049 0.0 . 2 . . 66 . A 14 ASN HB2 . 31093 1 157 . 1 . 1 14 14 ASN HB3 H 1 2.832 0.0 . 2 . . 67 . A 14 ASN HB3 . 31093 1 158 . 1 . 1 14 14 ASN HD21 H 1 7.614 0.0 . 1 . . 200 . A 14 ASN HD21 . 31093 1 159 . 1 . 1 14 14 ASN HD22 H 1 6.839 0.0 . 1 . . 201 . A 14 ASN HD22 . 31093 1 160 . 1 . 1 14 14 ASN CA C 13 55.824 . . 1 . . 70 . A 14 ASN CA . 31093 1 161 . 1 . 1 14 14 ASN CB C 13 37.658 0.0 . 1 . . 65 . A 14 ASN CB . 31093 1 162 . 1 . 1 15 15 ALA H H 1 8.303 0.012 . 1 . . 2 . A 15 ALA H . 31093 1 163 . 1 . 1 15 15 ALA HA H 1 4.127 0.003 . 1 . . 1 . A 15 ALA HA . 31093 1 164 . 1 . 1 15 15 ALA HB1 H 1 1.557 0.004 . 1 . . 4 . A 15 ALA HB1 . 31093 1 165 . 1 . 1 15 15 ALA HB2 H 1 1.557 0.004 . 1 . . 4 . A 15 ALA HB2 . 31093 1 166 . 1 . 1 15 15 ALA HB3 H 1 1.557 0.004 . 1 . . 4 . A 15 ALA HB3 . 31093 1 167 . 1 . 1 15 15 ALA CA C 13 55.433 . . 1 . . 3 . A 15 ALA CA . 31093 1 168 . 1 . 1 15 15 ALA CB C 13 18.269 . . 1 . . 5 . A 15 ALA CB . 31093 1 169 . 1 . 1 16 16 LEU H H 1 8.563 0.0 . 1 . . 80 . A 16 LEU H . 31093 1 170 . 1 . 1 16 16 LEU HA H 1 4.031 0.003 . 1 . . 72 . A 16 LEU HA . 31093 1 171 . 1 . 1 16 16 LEU HB2 H 1 1.660 0.001 . 2 . . 74 . A 16 LEU HB2 . 31093 1 172 . 1 . 1 16 16 LEU HB3 H 1 1.659 0.004 . 2 . . 75 . A 16 LEU HB3 . 31093 1 173 . 1 . 1 16 16 LEU HG H 1 1.871 0.0 . 1 . . 77 . A 16 LEU HG . 31093 1 174 . 1 . 1 16 16 LEU HD11 H 1 0.910 0.0 . 1 . . 79 . A 16 LEU HD11 . 31093 1 175 . 1 . 1 16 16 LEU HD12 H 1 0.910 0.0 . 1 . . 79 . A 16 LEU HD12 . 31093 1 176 . 1 . 1 16 16 LEU HD13 H 1 0.910 0.0 . 1 . . 79 . A 16 LEU HD13 . 31093 1 177 . 1 . 1 16 16 LEU CA C 13 57.901 . . 1 . . 71 . A 16 LEU CA . 31093 1 178 . 1 . 1 16 16 LEU CB C 13 41.468 . . 1 . . 73 . A 16 LEU CB . 31093 1 179 . 1 . 1 16 16 LEU CG C 13 27.032 . . 1 . . 76 . A 16 LEU CG . 31093 1 180 . 1 . 1 16 16 LEU CD1 C 13 25.172 . . 1 . . 78 . A 16 LEU CD1 . 31093 1 181 . 1 . 1 17 17 ASP H H 1 8.282 0.004 . 1 . . 61 . A 17 ASP H . 31093 1 182 . 1 . 1 17 17 ASP HA H 1 4.483 0.001 . 1 . . 60 . A 17 ASP HA . 31093 1 183 . 1 . 1 17 17 ASP HB2 H 1 2.886 0.0 . 2 . . 62 . A 17 ASP HB2 . 31093 1 184 . 1 . 1 17 17 ASP HB3 H 1 3.049 0.006 . 2 . . 63 . A 17 ASP HB3 . 31093 1 185 . 1 . 1 17 17 ASP CA C 13 55.772 . . 1 . . 59 . A 17 ASP CA . 31093 1 186 . 1 . 1 17 17 ASP CB C 13 38.556 . . 1 . . 64 . A 17 ASP CB . 31093 1 187 . 1 . 1 18 18 LYS H H 1 7.800 0.001 . 1 . . 101 . A 18 LYS H . 31093 1 188 . 1 . 1 18 18 LYS HA H 1 4.137 0.0 . 1 . . 91 . A 18 LYS HA . 31093 1 189 . 1 . 1 18 18 LYS HB2 H 1 2.042 0.005 . 2 . . 93 . A 18 LYS HB2 . 31093 1 190 . 1 . 1 18 18 LYS HB3 H 1 2.043 0.003 . 2 . . 94 . A 18 LYS HB3 . 31093 1 191 . 1 . 1 18 18 LYS HG2 H 1 1.622 0.0 . 2 . . 99 . A 18 LYS HG2 . 31093 1 192 . 1 . 1 18 18 LYS HG3 H 1 1.536 0.0 . 2 . . 100 . A 18 LYS HG3 . 31093 1 193 . 1 . 1 18 18 LYS HD2 H 1 1.739 0.0 . 2 . . 96 . A 18 LYS HD2 . 31093 1 194 . 1 . 1 18 18 LYS HD3 H 1 1.739 0.0 . 2 . . 97 . A 18 LYS HD3 . 31093 1 195 . 1 . 1 18 18 LYS HE2 H 1 3.017 0.0 . 2 . . 165 . A 18 LYS HE2 . 31093 1 196 . 1 . 1 18 18 LYS HE3 H 1 3.017 0.0 . 2 . . 166 . A 18 LYS HE3 . 31093 1 197 . 1 . 1 18 18 LYS CA C 13 58.521 . . 1 . . 90 . A 18 LYS CA . 31093 1 198 . 1 . 1 18 18 LYS CB C 13 32.567 . . 1 . . 92 . A 18 LYS CB . 31093 1 199 . 1 . 1 18 18 LYS CG C 13 25.084 . . 1 . . 98 . A 18 LYS CG . 31093 1 200 . 1 . 1 18 18 LYS CD C 13 29.209 . . 1 . . 95 . A 18 LYS CD . 31093 1 201 . 1 . 1 18 18 LYS CE C 13 42.169 . . 1 . . 167 . A 18 LYS CE . 31093 1 202 . 1 . 1 19 19 ILE H H 1 7.878 0.0 . 1 . . 43 . A 19 ILE H . 31093 1 203 . 1 . 1 19 19 ILE HA H 1 3.974 0.0 . 1 . . 42 . A 19 ILE HA . 31093 1 204 . 1 . 1 19 19 ILE HB H 1 2.004 0.002 . 1 . . 44 . A 19 ILE HB . 31093 1 205 . 1 . 1 19 19 ILE HG12 H 1 1.280 0.005 . 2 . . 45 . A 19 ILE HG12 . 31093 1 206 . 1 . 1 19 19 ILE HG13 H 1 1.280 0.004 . 2 . . 46 . A 19 ILE HG13 . 31093 1 207 . 1 . 1 19 19 ILE HG21 H 1 0.987 0.003 . 1 . . 47 . A 19 ILE HG21 . 31093 1 208 . 1 . 1 19 19 ILE HG22 H 1 0.987 0.003 . 1 . . 47 . A 19 ILE HG22 . 31093 1 209 . 1 . 1 19 19 ILE HG23 H 1 0.987 0.003 . 1 . . 47 . A 19 ILE HG23 . 31093 1 210 . 1 . 1 19 19 ILE HD11 H 1 0.904 0.004 . 1 . . 164 . A 19 ILE HD11 . 31093 1 211 . 1 . 1 19 19 ILE HD12 H 1 0.904 0.004 . 1 . . 164 . A 19 ILE HD12 . 31093 1 212 . 1 . 1 19 19 ILE HD13 H 1 0.904 0.004 . 1 . . 164 . A 19 ILE HD13 . 31093 1 213 . 1 . 1 19 19 ILE CA C 13 63.498 . . 1 . . 51 . A 19 ILE CA . 31093 1 214 . 1 . 1 19 19 ILE CB C 13 39.148 . . 1 . . 50 . A 19 ILE CB . 31093 1 215 . 1 . 1 19 19 ILE CG1 C 13 26.826 . . 1 . . 49 . A 19 ILE CG1 . 31093 1 216 . 1 . 1 19 19 ILE CG2 C 13 17.479 . . 1 . . 48 . A 19 ILE CG2 . 31093 1 217 . 1 . 1 19 19 ILE CD1 C 13 13.688 . . 1 . . 163 . A 19 ILE CD1 . 31093 1 218 . 1 . 1 20 20 GLN H H 1 8.110 0.004 . 1 . . 7 . A 20 GLN H . 31093 1 219 . 1 . 1 20 20 GLN HA H 1 4.213 0.0 . 1 . . 6 . A 20 GLN HA . 31093 1 220 . 1 . 1 20 20 GLN HB2 H 1 2.113 0.0 . 2 . . 8 . A 20 GLN HB2 . 31093 1 221 . 1 . 1 20 20 GLN HB3 H 1 2.113 0.0 . 2 . . 9 . A 20 GLN HB3 . 31093 1 222 . 1 . 1 20 20 GLN HG2 H 1 2.383 0.0 . 2 . . 10 . A 20 GLN HG2 . 31093 1 223 . 1 . 1 20 20 GLN HG3 H 1 2.526 0.0 . 2 . . 11 . A 20 GLN HG3 . 31093 1 224 . 1 . 1 20 20 GLN HE21 H 1 7.233 0.0 . 1 . . 198 . A 20 GLN HE21 . 31093 1 225 . 1 . 1 20 20 GLN HE22 H 1 6.744 0.0 . 1 . . 199 . A 20 GLN HE22 . 31093 1 226 . 1 . 1 20 20 GLN CA C 13 56.721 . . 1 . . 14 . A 20 GLN CA . 31093 1 227 . 1 . 1 20 20 GLN CB C 13 29.574 . . 1 . . 12 . A 20 GLN CB . 31093 1 228 . 1 . 1 20 20 GLN CG C 13 34.479 0.0 . 1 . . 13 . A 20 GLN CG . 31093 1 229 . 1 . 1 21 21 NH2 HN1 H 1 7.165 0.0 . 1 . . 197 . A 21 NH2 HN1 . 31093 1 230 . 1 . 1 21 21 NH2 HN2 H 1 7.094 0.0 . 1 . . 196 . A 21 NH2 HN2 . 31093 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 31093 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 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 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 #CYANAFORMAT HH 1 8.305 4.126 1 T 2.137e+06 0.00e+00 a 0 H.15 HA.15 2 8.305 1.556 1 T 5.636e+06 0.00e+00 a 0 H.15 QB.15 3 4.126 1.556 1 T 3.658e+06 0.00e+00 a 0 HA.15 QB.15 4 4.126 8.306 1 T 1.163e+06 0.00e+00 a 0 HA.15 H.15 5 1.556 8.305 1 T 7.007e+06 0.00e+00 a 0 QB.15 H.15 6 1.556 4.126 1 T 9.806e+06 0.00e+00 a 0 QB.15 HA.15 7 8.109 4.213 1 T 2.376e+06 0.00e+00 a 0 H.20 HA.20 8 8.109 2.526 1 T 1.312e+06 0.00e+00 a 0 H.20 HG3.20 9 8.109 2.383 1 T 7.279e+05 0.00e+00 a 0 H.20 HG2.20 10 8.109 2.113 1 T 2.876e+06 0.00e+00 a 0 H.20 HB3.20 11 4.213 8.109 1 T 7.174e+05 0.00e+00 a 0 HA.20 H.20 12 2.526 8.109 1 T 8.916e+05 0.00e+00 a 0 HG3.20 H.20 13 2.383 8.109 1 T 6.352e+05 0.00e+00 a 0 HG2.20 H.20 14 2.113 8.109 1 T 1.467e+06 0.00e+00 a 0 HB3.20 H.20 15 2.113 4.213 1 T 1.661e+06 0.00e+00 a 0 HB2.20 HA.20 16 2.526 4.213 1 T 9.292e+05 0.00e+00 a 0 HG3.20 HA.20 17 2.383 4.213 1 T 1.368e+06 0.00e+00 a 0 HG2.20 HA.20 18 4.213 2.526 1 T 3.143e+05 0.00e+00 a 0 HA.20 HG3.20 19 4.213 2.383 1 T 6.155e+05 0.00e+00 a 0 HA.20 HG2.20 20 4.213 2.113 1 T 9.850e+05 0.00e+00 a 0 HA.20 HB2.20 21 2.526 2.112 1 T 2.085e+06 0.00e+00 a 0 HG3.20 HB3.20 22 2.383 2.112 1 T 2.469e+06 0.00e+00 a 0 HG2.20 HB3.20 23 2.526 2.383 1 T 6.961e+06 0.00e+00 a 0 HG3.20 HG2.20 24 2.383 2.526 1 T 7.443e+06 0.00e+00 a 0 HG2.20 HG3.20 25 2.113 2.383 1 T 1.631e+06 0.00e+00 a 0 HB3.20 HG2.20 26 2.113 2.527 1 T 1.507e+06 0.00e+00 a 0 HB3.20 HG3.20 27 8.398 3.738 1 T 1.158e+06 0.00e+00 a 0 H.4 HA.4 28 8.398 2.207 1 T 2.142e+06 0.00e+00 a 0 H.4 HB.4 29 8.398 1.039 1 T 2.949e+06 0.00e+00 a 0 H.4 QG2.4 30 8.398 0.948 1 T 2.232e+06 0.00e+00 a 0 H.4 QG1.4 31 3.738 8.398 1 T 1.372e+06 0.00e+00 a 0 HA.4 H.4 32 2.207 8.398 1 T 2.086e+06 0.00e+00 a 0 HB.4 H.4 33 1.039 8.398 1 T 4.209e+06 0.00e+00 a 0 QG2.4 H.4 34 0.948 8.398 1 T 2.867e+06 0.00e+00 a 0 QG1.4 H.4 35 1.039 3.738 1 T 4.066e+06 0.00e+00 a 0 QG2.4 HA.4 36 0.948 3.738 1 T 2.705e+06 0.00e+00 a 0 QG1.4 HA.4 37 2.207 3.738 1 T 1.367e+06 0.00e+00 a 0 HB.4 HA.4 38 3.738 2.207 1 T 1.468e+06 0.00e+00 a 0 HA.4 HB.4 39 1.039 2.207 1 T 6.488e+06 0.00e+00 a 0 QG2.4 HB.4 40 0.948 2.207 1 T 4.199e+06 0.00e+00 a 0 QG1.4 HB.4 41 1.039 0.948 1 T 3.294e+07 0.00e+00 a 0 QG2.4 QG1.4 42 0.948 1.039 1 T 2.578e+07 0.00e+00 a 0 QG1.4 QG2.4 43 2.207 0.948 1 T 3.550e+06 0.00e+00 a 0 HB.4 QG1.4 44 2.207 1.039 1 T 3.433e+06 0.00e+00 a 0 HB.4 QG2.4 45 3.738 0.948 1 T 2.605e+06 0.00e+00 a 0 HA.4 QG1.4 46 3.738 1.039 1 T 2.863e+06 0.00e+00 a 0 HA.4 QG2.4 47 8.132 4.391 1 T 2.386e+06 0.00e+00 a 0 H.7 HA.7 48 8.132 4.049 1 T 4.234e+06 0.00e+00 a 0 H.7 HB2.7 49 8.132 3.909 1 T 2.489e+06 0.00e+00 a 0 H.7 HB3.7 50 3.909 4.391 1 T 1.721e+06 0.00e+00 a 0 HB3.7 HA.7 51 4.049 4.391 1 T 1.026e+06 0.00e+00 a 0 HB2.7 HA.7 52 3.909 4.049 1 T 4.687e+06 0.00e+00 a 0 HB3.7 HB2.7 53 4.049 3.909 1 T 2.797e+06 0.00e+00 a 0 HB2.7 HB3.7 54 4.391 3.910 1 T 4.176e+05 0.00e+00 a 0 HA.7 HB3.7 55 4.391 4.049 1 T 4.444e+05 0.00e+00 a 0 HA.7 HB2.7 56 7.987 4.168 1 T 2.223e+06 0.00e+00 a 0 H.6 HB.6 57 7.987 4.044 1 T 2.736e+06 0.00e+00 a 0 H.6 HA.6 58 7.987 1.252 1 T 1.333e+06 0.00e+00 a 0 H.6 QG2.6 59 4.168 4.044 1 T 1.454e+06 0.00e+00 a 0 HB.6 HA.6 60 4.044 4.168 1 T 2.733e+06 0.00e+00 a 0 HA.6 HB.6 61 4.168 1.251 1 T 1.689e+06 0.00e+00 a 0 HB.6 QG2.6 62 4.044 1.251 1 T 2.794e+06 0.00e+00 a 0 HA.6 QG2.6 63 4.168 7.987 1 T 1.012e+06 0.00e+00 a 0 HB.6 H.6 64 4.044 7.987 1 T 3.732e+06 0.00e+00 a 0 HA.6 H.6 65 1.251 7.987 1 T 2.342e+06 0.00e+00 a 0 QG2.6 H.6 66 1.252 4.168 1 T 6.397e+06 0.00e+00 a 0 QG2.6 HB.6 67 1.251 4.044 1 T 5.528e+06 0.00e+00 a 0 QG2.6 HA.6 68 8.401 4.851 1 T 5.574e+06 0.00e+00 a 0 H.3 HA.3 69 8.401 3.011 1 T 1.950e+06 0.00e+00 a 0 H.3 HB3.3 70 8.401 2.781 1 T 2.284e+06 0.00e+00 a 0 H.3 HB2.3 71 3.011 2.782 1 T 1.033e+07 0.00e+00 a 0 HB3.3 HB2.3 72 2.781 3.011 1 T 8.521e+06 0.00e+00 a 0 HB2.3 HB3.3 73 3.011 4.852 1 T 1.683e+06 0.00e+00 a 0 HB3.3 HA.3 74 2.781 4.851 1 T 1.646e+06 0.00e+00 a 0 HB2.3 HA.3 75 3.011 8.401 1 T 1.306e+06 0.00e+00 a 0 HB3.3 H.3 76 2.781 8.401 1 T 1.430e+06 0.00e+00 a 0 HB2.3 H.3 77 8.132 4.168 1 T 2.113e+06 0.00e+00 a 0 H.7 HB.6 78 4.168 8.132 1 T 6.592e+05 0.00e+00 a 0 HB.6 H.7 79 7.987 8.132 1 T 2.369e+06 0.00e+00 a 0 H.6 H.7 80 8.132 7.987 1 T 2.351e+06 0.00e+00 a 0 H.7 H.6 81 7.987 3.738 1 T 3.909e+05 0.00e+00 a 0 H.6 HA.4 82 3.738 8.132 1 T 7.103e+05 0.00e+00 a 0 HA.4 H.7 83 3.738 7.987 1 T 2.823e+05 0.00e+00 a 0 HA.4 H.6 84 8.132 3.738 1 T 9.822e+05 0.00e+00 a 0 H.7 HA.4 85 7.878 3.974 1 T 2.011e+06 0.00e+00 a 0 H.19 HA.19 86 7.877 2.004 1 T 3.842e+06 0.00e+00 a 0 H.19 HB.19 87 7.878 1.282 1 T 1.516e+06 0.00e+00 a 0 H.19 HG13.19 88 7.878 0.987 1 T 1.228e+06 0.00e+00 a 0 H.19 QG2.19 89 3.974 0.987 1 T 2.294e+06 0.00e+00 a 0 HA.19 QG2.19 90 3.974 1.282 1 T 1.467e+06 0.00e+00 a 0 HA.19 HG12.19 91 3.974 2.004 1 T 1.813e+06 0.00e+00 a 0 HA.19 HB.19 92 3.974 7.877 1 T 1.476e+06 0.00e+00 a 0 HA.19 H.19 93 2.004 7.877 1 T 3.213e+06 0.00e+00 a 0 HB.19 H.19 94 2.004 3.974 1 T 3.265e+06 0.00e+00 a 0 HB.19 HA.19 95 2.004 1.282 1 T 2.758e+06 0.00e+00 a 0 HB.19 HG13.19 96 2.004 0.987 1 T 7.286e+06 0.00e+00 a 0 HB.19 QG2.19 97 1.282 0.987 1 T 5.509e+06 0.00e+00 a 0 HG13.19 QG2.19 98 1.282 2.004 1 T 2.354e+06 0.00e+00 a 0 HG12.19 HB.19 99 1.282 3.974 1 T 1.743e+06 0.00e+00 a 0 HG12.19 HA.19 100 1.282 7.877 1 T 1.157e+06 0.00e+00 a 0 HG13.19 H.19 101 0.987 7.877 1 T 2.478e+06 0.00e+00 a 0 QG2.19 H.19 102 0.987 3.974 1 T 3.717e+06 0.00e+00 a 0 QG2.19 HA.19 103 0.987 2.004 1 T 8.334e+06 0.00e+00 a 0 QG2.19 HB.19 104 0.987 1.282 1 T 1.739e+06 0.00e+00 a 0 QG2.19 HG12.19 105 8.109 3.974 1 T 2.003e+06 0.00e+00 a 0 H.20 HA.19 106 8.109 7.878 1 T 2.219e+06 0.00e+00 a 0 H.20 H.19 107 7.878 8.109 1 T 2.214e+06 0.00e+00 a 0 H.19 H.20 108 7.807 1.265 1 T 1.417e+06 0.00e+00 a 0 H.10 QG2.10 109 7.807 4.392 1 T 2.637e+06 0.00e+00 a 0 H.10 HB.10 110 7.807 3.859 1 T 2.106e+06 0.00e+00 a 0 H.10 HA.10 111 4.392 1.265 1 T 6.208e+05 0.00e+00 a 0 HB.10 QG2.10 112 3.859 1.265 1 T 3.403e+06 0.00e+00 a 0 HA.10 QG2.10 113 1.265 3.859 1 T 5.715e+06 0.00e+00 a 0 QG2.10 HA.10 114 3.859 7.807 1 T 1.208e+06 0.00e+00 a 0 HA.10 H.10 115 4.392 7.807 1 T 4.990e+05 0.00e+00 a 0 HB.10 H.10 117 8.282 2.886 1 T 2.615e+06 0.00e+00 a 0 H.17 HB2.17 118 8.282 3.050 1 T 4.288e+06 0.00e+00 a 0 H.17 HB3.17 119 8.282 4.483 1 T 4.585e+06 0.00e+00 a 0 H.17 HA.17 120 4.483 2.886 1 T 5.443e+05 0.00e+00 a 0 HA.17 HB2.17 121 4.483 3.050 1 T 6.421e+05 0.00e+00 a 0 HA.17 HB3.17 122 3.050 2.886 1 T 7.316e+06 0.00e+00 a 0 HB3.17 HB2.17 123 2.886 3.050 1 T 7.383e+06 0.00e+00 a 0 HB2.17 HB3.17 124 3.050 4.483 1 T 4.040e+06 0.00e+00 a 0 HB3.17 HA.17 125 2.886 4.483 1 T 3.027e+06 0.00e+00 a 0 HB2.17 HA.17 126 2.886 8.282 1 T 1.573e+06 0.00e+00 a 0 HB2.17 H.17 127 3.050 8.282 1 T 3.491e+06 0.00e+00 a 0 HB3.17 H.17 128 4.483 8.282 1 T 4.818e+05 0.00e+00 a 0 HA.17 H.17 129 8.341 4.479 1 T 2.460e+06 0.00e+00 a 0 H.14 HA.14 130 8.341 3.049 1 T 2.884e+06 0.00e+00 a 0 H.14 HB2.14 131 8.341 2.832 1 T 2.044e+06 0.00e+00 a 0 H.14 HB3.14 132 4.478 2.832 1 T 5.381e+05 0.00e+00 a 0 HA.14 HB3.14 133 4.479 8.341 1 T 4.322e+05 0.00e+00 a 0 HA.14 H.14 134 3.049 8.341 1 T 2.577e+06 0.00e+00 a 0 HB2.14 H.14 135 2.832 8.341 1 T 1.503e+06 0.00e+00 a 0 HB3.14 H.14 136 2.832 4.479 1 T 2.020e+06 0.00e+00 a 0 HB3.14 HA.14 137 3.049 4.478 1 T 3.903e+06 0.00e+00 a 0 HB2.14 HA.14 138 3.049 2.832 1 T 7.744e+06 0.00e+00 a 0 HB2.14 HB3.14 139 2.832 3.049 1 T 6.127e+06 0.00e+00 a 0 HB3.14 HB2.14 140 8.563 4.030 1 T 1.897e+06 0.00e+00 a 0 H.16 HA.16 141 8.563 1.871 1 T 4.316e+06 0.00e+00 a 0 H.16 HG.16 142 8.563 1.660 1 T 1.786e+06 0.00e+00 a 0 H.16 HB2.16 143 8.562 0.910 1 T 1.485e+06 0.00e+00 a 0 H.16 QD1.16 144 4.030 0.910 1 T 3.771e+06 0.00e+00 a 0 HA.16 QD1.16 145 4.030 1.660 1 T 1.712e+06 0.00e+00 a 0 HA.16 HB3.16 146 4.030 8.563 1 T 9.145e+05 0.00e+00 a 0 HA.16 H.16 147 1.871 0.910 1 T 1.364e+07 0.00e+00 a 0 HG.16 QD1.16 148 1.660 0.910 1 T 5.782e+06 0.00e+00 a 0 HB3.16 QD1.16 149 1.871 1.660 1 T 9.632e+06 0.00e+00 a 0 HG.16 HB3.16 150 1.660 1.871 1 T 1.122e+07 0.00e+00 a 0 HB2.16 HG.16 151 1.871 4.030 1 T 3.354e+06 0.00e+00 a 0 HG.16 HA.16 152 1.660 4.030 1 T 2.333e+06 0.00e+00 a 0 HB3.16 HA.16 153 1.871 8.563 1 T 3.693e+06 0.00e+00 a 0 HG.16 H.16 154 1.659 8.562 1 T 1.531e+06 0.00e+00 a 0 HB2.16 H.16 155 0.910 8.562 1 T 1.256e+06 0.00e+00 a 0 QD1.16 H.16 156 0.910 4.030 1 T 7.202e+06 0.00e+00 a 0 QD1.16 HA.16 157 0.910 1.871 1 T 1.495e+07 0.00e+00 a 0 QD1.16 HG.16 158 0.910 1.660 1 T 5.505e+06 0.00e+00 a 0 QD1.16 HB3.16 159 8.439 4.083 1 T 2.282e+06 0.00e+00 a 0 H.8 HA.8 160 8.439 1.862 1 T 3.948e+06 0.00e+00 a 0 H.8 HG.8 161 8.439 1.574 1 T 1.957e+06 0.00e+00 a 0 H.8 HB3.8 162 8.439 0.901 1 T 1.499e+06 0.00e+00 a 0 H.8 QD1.8 163 4.083 8.439 1 T 6.502e+05 0.00e+00 a 0 HA.8 H.8 164 1.862 8.439 1 T 2.365e+06 0.00e+00 a 0 HG.8 H.8 165 1.574 8.439 1 T 1.446e+06 0.00e+00 a 0 HB3.8 H.8 166 1.862 4.083 1 T 2.324e+06 0.00e+00 a 0 HG.8 HA.8 167 1.574 4.083 1 T 2.850e+06 0.00e+00 a 0 HB3.8 HA.8 168 0.901 4.083 1 T 5.875e+06 0.00e+00 a 0 QD1.8 HA.8 169 0.901 8.439 1 T 1.063e+06 0.00e+00 a 0 QD1.8 H.8 170 0.901 1.862 1 T 1.445e+07 0.00e+00 a 0 QD1.8 HG.8 171 1.574 1.861 1 T 7.368e+06 0.00e+00 a 0 HB2.8 HG.8 172 4.082 1.862 1 T 8.675e+05 0.00e+00 a 0 HA.8 HG.8 173 4.083 1.574 1 T 1.158e+06 0.00e+00 a 0 HA.8 HB3.8 174 4.083 0.901 1 T 1.947e+06 0.00e+00 a 0 HA.8 QD1.8 175 1.862 1.574 1 T 6.146e+06 0.00e+00 a 0 HG.8 HB2.8 176 1.862 0.901 1 T 1.173e+07 0.00e+00 a 0 HG.8 QD1.8 177 1.574 0.901 1 T 5.001e+06 0.00e+00 a 0 HB3.8 QD1.8 178 0.901 1.574 1 T 5.027e+06 0.00e+00 a 0 QD1.8 HB3.8 179 7.800 1.536 1 T 1.185e+06 0.00e+00 a 0 H.18 HG3.18 180 7.800 1.622 1 T 1.500e+06 0.00e+00 a 0 H.18 HG2.18 181 7.800 1.739 1 T 1.205e+06 0.00e+00 a 0 H.18 HD2.18 182 7.800 2.043 1 T 5.627e+06 0.00e+00 a 0 H.18 HB2.18 183 7.800 4.137 1 T 4.086e+06 0.00e+00 a 0 H.18 HA.18 184 4.137 1.537 1 T 3.169e+06 0.00e+00 a 0 HA.18 HG3.18 185 4.137 1.622 1 T 1.129e+06 0.00e+00 a 0 HA.18 HG2.18 186 4.137 1.739 1 T 9.438e+05 0.00e+00 a 0 HA.18 HD3.18 187 4.137 2.043 1 T 3.109e+06 0.00e+00 a 0 HA.18 HB2.18 188 4.137 7.800 1 T 1.550e+06 0.00e+00 a 0 HA.18 H.18 189 2.043 7.800 1 T 3.457e+06 0.00e+00 a 0 HB3.18 H.18 190 1.739 7.799 1 T 8.721e+05 0.00e+00 a 0 HD2.18 H.18 191 1.622 7.800 1 T 8.162e+05 0.00e+00 a 0 HG2.18 H.18 192 1.622 4.137 1 T 1.987e+06 0.00e+00 a 0 HG2.18 HA.18 193 1.537 4.137 1 T 3.567e+06 0.00e+00 a 0 HG3.18 HA.18 194 2.043 4.137 1 T 5.722e+06 0.00e+00 a 0 HB3.18 HA.18 195 2.043 1.739 1 T 2.992e+06 0.00e+00 a 0 HB2.18 HD2.18 196 1.739 2.043 1 T 3.737e+06 0.00e+00 a 0 HD3.18 HB2.18 197 1.622 2.043 1 T 2.852e+06 0.00e+00 a 0 HG2.18 HB2.18 198 1.536 2.043 1 T 1.277e+06 0.00e+00 a 0 HG3.18 HB3.18 199 1.537 1.622 1 T 1.372e+07 0.00e+00 a 0 HG3.18 HG2.18 200 1.536 1.739 1 T 3.339e+06 0.00e+00 a 0 HG3.18 HD3.18 201 1.622 1.739 1 T 1.065e+07 0.00e+00 a 0 HG2.18 HD2.18 202 2.043 1.537 1 T 2.044e+06 0.00e+00 a 0 HB3.18 HG3.18 203 2.043 1.622 1 T 2.613e+06 0.00e+00 a 0 HB3.18 HG2.18 204 1.739 1.622 1 T 8.329e+06 0.00e+00 a 0 HD2.18 HG2.18 205 1.739 1.536 1 T 4.881e+06 0.00e+00 a 0 HD2.18 HG3.18 206 8.439 4.391 1 T 1.403e+06 0.00e+00 a 0 H.8 HA.7 207 4.392 8.439 1 T 3.288e+05 0.00e+00 a 0 HA.7 H.8 208 7.878 4.137 1 T 1.261e+06 0.00e+00 a 0 H.19 HA.18 209 4.137 7.879 1 T 6.767e+05 0.00e+00 a 0 HA.18 H.19 210 8.109 4.483 1 T 7.330e+05 0.00e+00 a 0 H.20 HA.17 211 7.801 4.483 1 T 1.338e+06 0.00e+00 a 0 H.18 HA.17 212 8.562 4.125 1 T 7.348e+05 0.00e+00 a 0 H.16 HA.15 213 4.125 8.562 1 T 3.493e+05 0.00e+00 a 0 HA.15 H.16 214 8.562 4.478 1 T 3.713e+05 0.00e+00 a 0 H.16 HA.14 215 8.282 4.030 1 T 1.245e+06 0.00e+00 a 0 H.17 HA.16 216 4.030 8.282 1 T 7.532e+05 0.00e+00 a 0 HA.16 H.17 217 8.017 4.209 1 T 2.153e+06 0.00e+00 a 0 H.2 HA.2 218 8.017 1.902 1 T 2.584e+06 0.00e+00 a 0 H.2 HB.2 219 8.017 1.178 1 T 1.432e+06 0.00e+00 a 0 H.2 HG13.2 220 4.209 0.949 1 T 7.743e+05 0.00e+00 a 0 HA.2 QG2.2 221 4.209 1.902 1 T 5.957e+05 0.00e+00 a 0 HA.2 HB.2 222 4.209 8.017 1 T 5.909e+05 0.00e+00 a 0 HA.2 H.2 223 1.902 8.017 1 T 1.858e+06 0.00e+00 a 0 HB.2 H.2 224 1.178 8.017 1 T 8.418e+05 0.00e+00 a 0 HG12.2 H.2 225 0.949 8.017 1 T 2.035e+06 0.00e+00 a 0 QG2.2 H.2 226 0.949 4.209 1 T 2.992e+06 0.00e+00 a 0 QG2.2 HA.2 227 1.178 4.209 1 T 5.328e+05 0.00e+00 a 0 HG13.2 HA.2 228 1.902 4.209 1 T 1.784e+06 0.00e+00 a 0 HB.2 HA.2 229 1.178 1.902 1 T 9.058e+05 0.00e+00 a 0 HG13.2 HB.2 230 0.949 1.178 1 T 4.829e+06 0.00e+00 a 0 QG2.2 HG13.2 231 1.178 0.949 1 T 5.973e+06 0.00e+00 a 0 HG13.2 QG2.2 232 1.902 0.949 1 T 6.352e+06 0.00e+00 a 0 HB.2 QG2.2 233 1.902 1.178 1 T 9.650e+05 0.00e+00 a 0 HB.2 HG12.2 234 8.401 4.209 1 T 6.799e+06 0.00e+00 a 0 H.3 HA.2 235 8.016 4.035 1 T 6.554e+06 0.00e+00 a 0 H.2 HA.1 236 4.209 8.401 1 T 2.212e+06 0.00e+00 a 0 HA.2 H.3 237 4.035 8.016 1 T 4.617e+06 0.00e+00 a 0 HA.1 H.2 238 8.439 3.910 1 T 1.421e+06 0.00e+00 a 0 H.8 HB3.7 239 3.909 8.439 1 T 7.128e+05 0.00e+00 a 0 HB3.7 H.8 240 7.932 0.968 1 T 1.702e+06 0.00e+00 a 0 H.11 QG2.11 241 7.931 2.000 1 T 3.715e+06 0.00e+00 a 0 H.11 HB.11 242 7.931 3.840 1 T 2.384e+06 0.00e+00 a 0 H.11 HA.11 243 3.840 0.968 1 T 3.063e+06 0.00e+00 a 0 HA.11 QG2.11 244 3.840 2.000 1 T 4.181e+06 0.00e+00 a 0 HA.11 HB.11 245 3.840 7.932 1 T 1.434e+06 0.00e+00 a 0 HA.11 H.11 246 2.000 7.931 1 T 3.038e+06 0.00e+00 a 0 HB.11 H.11 247 0.968 7.932 1 T 1.391e+06 0.00e+00 a 0 QG2.11 H.11 248 0.968 3.840 1 T 4.456e+06 0.00e+00 a 0 QG2.11 HA.11 249 2.000 3.840 1 T 3.618e+06 0.00e+00 a 0 HB.11 HA.11 250 0.968 2.000 1 T 6.048e+06 0.00e+00 a 0 QG2.11 HB.11 251 2.000 0.968 1 T 8.026e+06 0.00e+00 a 0 HB.11 QG2.11 252 8.272 3.669 1 T 2.264e+06 0.00e+00 a 0 H.12 HA.12 253 8.259 3.929 1 T 3.047e+06 0.00e+00 a 0 H.5 HA.5 254 8.317 3.928 1 T 2.508e+06 0.00e+00 a 0 H.13 HA.13 255 8.563 3.928 1 T 7.530e+05 0.00e+00 a 0 H.16 HA.13 256 3.928 8.563 1 T 5.374e+05 0.00e+00 a 0 HA.13 H.16 257 3.669 8.563 1 T 4.004e+05 0.00e+00 a 0 HA.12 H.16 258 8.563 3.669 1 T 3.428e+05 0.00e+00 a 0 H.16 HA.12 259 8.259 4.851 1 T 8.456e+05 0.00e+00 a 0 H.5 HA.3 260 8.259 3.738 1 T 1.762e+06 0.00e+00 a 0 H.5 HA.4 261 3.738 8.259 1 T 1.129e+06 0.00e+00 a 0 HA.4 H.5 262 7.987 3.929 1 T 1.352e+06 0.00e+00 a 0 H.6 HA.5 263 3.929 7.988 1 T 9.246e+05 0.00e+00 a 0 HA.5 H.6 264 8.272 3.840 1 T 1.841e+06 0.00e+00 a 0 H.12 HA.11 265 3.840 8.272 1 T 1.524e+06 0.00e+00 a 0 HA.11 H.12 266 8.139 3.830 1 T 2.716e+06 0.00e+00 a 0 H.9 HA.9 267 7.931 4.391 1 T 2.017e+06 0.00e+00 a 0 H.11 HB.10 268 4.391 7.931 1 T 3.189e+05 0.00e+00 a 0 HB.10 H.11 269 7.932 4.083 1 T 1.245e+06 0.00e+00 a 0 H.11 HA.8 270 4.082 7.932 1 T 3.419e+05 0.00e+00 a 0 HA.8 H.11 271 8.317 3.859 1 T 1.778e+06 0.00e+00 a 0 H.13 HA.10 272 3.859 8.317 1 T 1.439e+06 0.00e+00 a 0 HA.10 H.13 273 8.317 3.669 1 T 1.477e+06 0.00e+00 a 0 H.13 HA.12 274 8.305 3.669 1 T 1.587e+06 0.00e+00 a 0 H.15 HA.12 275 3.669 8.317 1 T 2.175e+06 0.00e+00 a 0 HA.12 H.13 276 3.670 8.305 1 T 2.432e+06 0.00e+00 a 0 HA.12 H.15 277 4.391 8.132 1 T 3.976e+05 0.00e+00 a 0 HA.7 H.7 278 4.049 8.132 1 T 2.060e+06 0.00e+00 a 0 HB2.7 H.7 279 3.830 8.139 1 T 1.709e+06 0.00e+00 a 0 HA.9 H.9 280 4.083 8.139 1 T 5.377e+05 0.00e+00 a 0 HA.8 H.9 281 3.830 7.807 1 T 7.540e+05 0.00e+00 a 0 HA.9 H.10 282 3.669 8.272 1 T 2.353e+06 0.00e+00 a 0 HA.12 H.12 283 3.928 8.317 1 T 2.346e+06 0.00e+00 a 0 HA.13 H.13 284 3.929 8.259 1 T 2.310e+06 0.00e+00 a 0 HA.5 H.5 285 3.859 7.932 1 T 8.672e+05 0.00e+00 a 0 HA.10 H.11 286 4.479 8.305 1 T 5.256e+05 0.00e+00 a 0 HA.14 H.15 287 3.974 8.109 1 T 1.411e+06 0.00e+00 a 0 HA.19 H.20 288 8.401 8.017 1 T 9.110e+05 0.00e+00 a 0 H.3 H.2 289 8.017 8.401 1 T 1.386e+06 0.00e+00 a 0 H.2 H.3 290 8.398 8.259 1 T 1.753e+06 0.00e+00 a 0 H.4 H.5 291 8.258 8.398 1 T 3.554e+06 0.00e+00 a 0 H.5 H.4 292 7.987 8.259 1 T 2.140e+06 0.00e+00 a 0 H.6 H.5 293 8.259 7.987 1 T 2.148e+06 0.00e+00 a 0 H.5 H.6 294 8.439 7.987 1 T 3.470e+05 0.00e+00 a 0 H.8 H.6 295 7.987 8.439 1 T 6.484e+05 0.00e+00 a 0 H.6 H.8 296 8.439 8.132 1 T 2.921e+06 0.00e+00 a 0 H.8 H.7 297 8.132 8.439 1 T 3.478e+06 0.00e+00 a 0 H.7 H.8 298 8.439 8.139 1 T 2.921e+06 0.00e+00 a 0 H.8 H.9 299 8.139 8.439 1 T 3.270e+06 0.00e+00 a 0 H.9 H.8 300 8.139 7.807 1 T 1.661e+06 0.00e+00 a 0 H.9 H.10 301 7.807 8.139 1 T 1.987e+06 0.00e+00 a 0 H.10 H.9 302 7.932 7.807 1 T 1.588e+06 0.00e+00 a 0 H.11 H.10 303 7.807 7.931 1 T 2.710e+06 0.00e+00 a 0 H.10 H.11 304 8.282 7.800 1 T 2.261e+06 0.00e+00 a 0 H.17 H.18 305 7.800 8.282 1 T 2.680e+06 0.00e+00 a 0 H.18 H.17 306 8.272 7.932 1 T 1.976e+06 0.00e+00 a 0 H.12 H.11 307 7.932 8.272 1 T 2.308e+06 0.00e+00 a 0 H.11 H.12 308 8.305 8.562 1 T 2.521e+06 0.00e+00 a 0 H.15 H.16 309 8.563 8.305 1 T 3.380e+06 0.00e+00 a 0 H.16 H.15 310 8.563 8.282 1 T 3.322e+06 0.00e+00 a 0 H.16 H.17 311 8.282 8.562 1 T 3.331e+06 0.00e+00 a 0 H.17 H.16 312 7.800 8.562 1 T 4.299e+05 0.00e+00 a 0 H.18 H.16 313 8.563 7.800 1 T 2.014e+05 0.00e+00 a 0 H.16 H.18 314 7.879 8.282 1 T 9.750e+05 0.00e+00 a 0 H.19 H.17 315 8.282 7.878 1 T 8.619e+05 0.00e+00 a 0 H.17 H.19 316 7.878 7.800 1 T 3.454e+06 0.00e+00 a 0 H.19 H.18 317 7.799 7.878 1 T 5.858e+06 0.00e+00 a 0 H.18 H.19 318 8.317 7.932 1 T 5.743e+05 0.00e+00 a 0 H.13 H.11 319 7.931 8.316 1 T 1.613e+06 0.00e+00 a 0 H.11 H.13 320 3.909 8.132 1 T 1.057e+06 0.00e+00 a 0 HB3.7 H.7 321 7.800 2.886 1 T 1.009e+06 0.00e+00 a 0 H.18 HB2.17 322 7.800 3.050 1 T 1.305e+06 0.00e+00 a 0 H.18 HB3.17 323 8.259 2.207 1 T 2.229e+06 0.00e+00 a 0 H.5 HB.4 324 8.401 1.902 1 T 2.430e+06 0.00e+00 a 0 H.3 HB.2 325 2.886 7.800 1 T 6.655e+05 0.00e+00 a 0 HB2.17 H.18 326 3.050 7.801 1 T 1.081e+06 0.00e+00 a 0 HB3.17 H.18 327 2.207 8.258 1 T 1.493e+06 0.00e+00 a 0 HB.4 H.5 328 1.902 8.401 1 T 2.540e+06 0.00e+00 a 0 HB.2 H.3 329 4.049 8.439 1 T 7.760e+05 0.00e+00 a 0 HB2.7 H.8 330 8.139 1.574 1 T 1.841e+06 0.00e+00 a 0 H.9 HB2.8 331 1.574 8.138 1 T 1.230e+06 0.00e+00 a 0 HB2.8 H.9 332 8.563 1.556 1 T 2.756e+06 0.00e+00 a 0 H.16 QB.15 333 1.556 8.563 1 T 3.006e+06 0.00e+00 a 0 QB.15 H.16 334 8.281 1.660 1 T 2.204e+06 0.00e+00 a 0 H.17 HB2.16 335 1.660 8.282 1 T 2.111e+06 0.00e+00 a 0 HB3.16 H.17 336 2.004 8.110 1 T 2.066e+06 0.00e+00 a 0 HB.19 H.20 337 8.110 2.004 1 T 2.485e+06 0.00e+00 a 0 H.20 HB.19 338 8.259 1.946 1 T 7.680e+06 0.00e+00 a 0 H.5 HB3.5 339 8.259 1.385 1 T 9.287e+05 0.00e+00 a 0 H.5 HG2.5 340 3.929 1.385 1 T 1.023e+06 0.00e+00 a 0 HA.5 HG3.5 341 3.928 1.946 1 T 5.340e+06 0.00e+00 a 0 HA.5 HB2.5 342 1.946 8.259 1 T 5.624e+06 0.00e+00 a 0 HB2.5 H.5 343 1.385 8.259 1 T 5.051e+05 0.00e+00 a 0 HG2.5 H.5 344 1.946 3.929 1 T 5.898e+06 0.00e+00 a 0 HB2.5 HA.5 345 1.385 3.929 1 T 1.019e+06 0.00e+00 a 0 HG3.5 HA.5 346 1.946 1.385 1 T 3.391e+06 0.00e+00 a 0 HB2.5 HG3.5 347 1.385 1.946 1 T 3.118e+06 0.00e+00 a 0 HG2.5 HB3.5 348 7.987 1.946 1 T 2.382e+06 0.00e+00 a 0 H.6 HB3.5 349 1.946 7.987 1 T 1.860e+06 0.00e+00 a 0 HB2.5 H.6 350 8.272 1.966 1 T 7.348e+06 0.00e+00 a 0 H.12 HB.12 351 1.967 3.669 1 T 1.584e+06 0.00e+00 a 0 HB.12 HA.12 352 1.164 3.669 1 T 1.469e+06 0.00e+00 a 0 HG12.12 HA.12 353 0.936 3.669 1 T 4.838e+06 0.00e+00 a 0 QG2.12 HA.12 354 8.272 0.829 1 T 1.457e+06 0.00e+00 a 0 H.12 QD1.12 355 8.272 1.164 1 T 1.596e+06 0.00e+00 a 0 H.12 HG12.12 356 3.669 0.829 1 T 1.508e+06 0.00e+00 a 0 HA.12 QD1.12 357 3.669 0.936 1 T 3.539e+06 0.00e+00 a 0 HA.12 QG2.12 358 3.669 1.164 1 T 1.731e+06 0.00e+00 a 0 HA.12 HG13.12 359 3.669 1.967 1 T 1.862e+06 0.00e+00 a 0 HA.12 HB.12 360 1.967 8.272 1 T 6.012e+06 0.00e+00 a 0 HB.12 H.12 361 1.164 8.272 1 T 1.200e+06 0.00e+00 a 0 HG12.12 H.12 362 0.829 8.272 1 T 1.834e+06 0.00e+00 a 0 QD1.12 H.12 363 1.163 1.967 1 T 1.275e+06 0.00e+00 a 0 HG13.12 HB.12 364 0.936 1.967 1 T 9.396e+06 0.00e+00 a 0 QG2.12 HB.12 365 0.829 1.967 1 T 4.593e+06 0.00e+00 a 0 QD1.12 HB.12 366 1.967 1.164 1 T 1.477e+06 0.00e+00 a 0 HB.12 HG13.12 367 1.966 0.936 1 T 7.477e+06 0.00e+00 a 0 HB.12 QG2.12 368 1.966 0.829 1 T 2.713e+06 0.00e+00 a 0 HB.12 QD1.12 369 1.163 0.829 1 T 2.954e+06 0.00e+00 a 0 HG12.12 QD1.12 370 1.163 0.936 1 T 6.737e+06 0.00e+00 a 0 HG13.12 QG2.12 371 0.936 1.164 1 T 4.558e+06 0.00e+00 a 0 QG2.12 HG13.12 372 0.829 1.164 1 T 5.560e+06 0.00e+00 a 0 QD1.12 HG12.12 373 0.829 0.936 1 T 1.894e+07 0.00e+00 a 0 QD1.12 QG2.12 374 0.936 0.829 1 T 1.625e+07 0.00e+00 a 0 QG2.12 QD1.12 375 8.317 1.967 1 T 6.050e+06 0.00e+00 a 0 H.13 HB.12 376 1.967 8.317 1 T 5.787e+06 0.00e+00 a 0 HB.12 H.13 377 1.271 3.840 1 T 3.366e+06 0.00e+00 a 0 HG13.11 HA.11 378 0.887 7.931 1 T 1.828e+06 0.00e+00 a 0 QD1.11 H.11 379 1.271 7.932 1 T 1.256e+06 0.00e+00 a 0 HG12.11 H.11 380 0.887 2.000 1 T 5.297e+06 0.00e+00 a 0 QD1.11 HB.11 381 1.271 2.000 1 T 3.992e+06 0.00e+00 a 0 HG12.11 HB.11 382 3.840 1.271 1 T 2.415e+06 0.00e+00 a 0 HA.11 HG12.11 383 2.000 1.271 1 T 2.774e+06 0.00e+00 a 0 HB.11 HG12.11 384 2.000 0.887 1 T 5.963e+06 0.00e+00 a 0 HB.11 QD1.11 385 1.271 0.887 1 T 4.529e+06 0.00e+00 a 0 HG12.11 QD1.11 386 1.271 0.968 1 T 1.288e+06 0.00e+00 a 0 HG12.11 QG2.11 387 0.968 1.271 1 T 6.027e+06 0.00e+00 a 0 QG2.11 HG12.11 388 0.887 1.271 1 T 9.088e+06 0.00e+00 a 0 QD1.11 HG13.11 389 7.932 1.272 1 T 2.298e+06 0.00e+00 a 0 H.11 HG13.11 390 7.931 0.887 1 T 1.520e+06 0.00e+00 a 0 H.11 QD1.11 391 7.878 0.904 1 T 1.110e+06 0.00e+00 a 0 H.19 QD1.19 392 2.004 0.904 1 T 7.426e+06 0.00e+00 a 0 HB.19 QD1.19 393 1.282 0.904 1 T 6.740e+06 0.00e+00 a 0 HG13.19 QD1.19 394 0.904 1.282 1 T 8.563e+06 0.00e+00 a 0 QD1.19 HG13.19 395 0.904 2.004 1 T 6.984e+06 0.00e+00 a 0 QD1.19 HB.19 396 0.904 7.877 1 T 1.678e+06 0.00e+00 a 0 QD1.19 H.19 397 3.017 2.043 1 T 1.240e+06 0.00e+00 a 0 HE3.18 HB2.18 398 3.017 1.537 1 T 1.869e+06 0.00e+00 a 0 HE2.18 HG3.18 399 3.017 1.622 1 T 2.641e+06 0.00e+00 a 0 HE3.18 HG2.18 400 3.017 1.739 1 T 5.062e+06 0.00e+00 a 0 HE3.18 HD2.18 401 2.043 3.017 1 T 8.959e+05 0.00e+00 a 0 HB2.18 HE2.18 402 1.739 3.017 1 T 3.274e+06 0.00e+00 a 0 HD2.18 HE2.18 403 1.622 3.017 1 T 2.100e+06 0.00e+00 a 0 HG2.18 HE3.18 404 1.536 3.017 1 T 9.772e+05 0.00e+00 a 0 HG3.18 HE3.18 405 1.798 3.929 1 T 1.729e+06 0.00e+00 a 0 HD3.5 HA.5 406 8.259 1.798 1 T 3.201e+06 0.00e+00 a 0 H.5 HD3.5 407 1.798 8.259 1 T 2.556e+06 0.00e+00 a 0 HD3.5 H.5 408 1.946 3.034 1 T 1.536e+06 0.00e+00 a 0 HB3.5 HE2.5 409 1.798 3.034 1 T 4.319e+06 0.00e+00 a 0 HD3.5 HE2.5 410 1.385 3.034 1 T 7.576e+05 0.00e+00 a 0 HG2.5 HE3.5 411 1.798 1.946 1 T 7.871e+06 0.00e+00 a 0 HD3.5 HB3.5 412 1.384 1.798 1 T 3.747e+06 0.00e+00 a 0 HG3.5 HD2.5 413 1.946 1.798 1 T 7.719e+06 0.00e+00 a 0 HB2.5 HD3.5 414 1.798 1.385 1 T 4.158e+06 0.00e+00 a 0 HD3.5 HG2.5 415 3.034 1.385 1 T 1.259e+06 0.00e+00 a 0 HE2.5 HG3.5 416 3.034 1.798 1 T 5.102e+06 0.00e+00 a 0 HE2.5 HD2.5 417 3.034 1.946 1 T 2.516e+06 0.00e+00 a 0 HE3.5 HB3.5 418 3.928 1.798 1 T 1.576e+06 0.00e+00 a 0 HA.5 HD3.5 419 2.972 3.830 1 T 3.414e+05 0.00e+00 a 0 HE3.9 HA.9 420 1.966 3.830 1 T 5.442e+06 0.00e+00 a 0 HB3.9 HA.9 421 1.776 3.830 1 T 1.669e+06 0.00e+00 a 0 HD3.9 HA.9 422 1.645 3.830 1 T 1.103e+06 0.00e+00 a 0 HG2.9 HA.9 423 8.139 1.645 1 T 1.868e+06 0.00e+00 a 0 H.9 HG2.9 424 8.139 1.966 1 T 5.679e+06 0.00e+00 a 0 H.9 HB2.9 425 1.966 8.139 1 T 3.867e+06 0.00e+00 a 0 HB2.9 H.9 426 1.776 8.139 1 T 8.046e+05 0.00e+00 a 0 HD3.9 H.9 427 1.645 8.139 1 T 1.042e+06 0.00e+00 a 0 HG3.9 H.9 428 1.966 2.972 1 T 1.130e+06 0.00e+00 a 0 HB3.9 HE3.9 429 1.776 2.972 1 T 3.620e+06 0.00e+00 a 0 HD3.9 HE2.9 430 1.645 2.972 1 T 1.701e+06 0.00e+00 a 0 HG2.9 HE2.9 431 1.776 1.966 1 T 6.833e+06 0.00e+00 a 0 HD3.9 HB3.9 432 1.644 1.966 1 T 5.671e+06 0.00e+00 a 0 HG3.9 HB2.9 433 1.645 1.776 1 T 1.225e+07 0.00e+00 a 0 HG2.9 HD2.9 434 1.776 1.645 1 T 1.075e+07 0.00e+00 a 0 HD3.9 HG2.9 435 1.965 1.645 1 T 5.547e+06 0.00e+00 a 0 HB2.9 HG3.9 436 1.965 1.776 1 T 7.142e+06 0.00e+00 a 0 HB2.9 HD2.9 437 2.972 1.645 1 T 1.284e+06 0.00e+00 a 0 HE3.9 HG2.9 438 2.972 1.776 1 T 3.425e+06 0.00e+00 a 0 HE3.9 HD2.9 439 2.972 1.966 1 T 1.129e+06 0.00e+00 a 0 HE2.9 HB2.9 440 3.830 1.645 1 T 1.096e+06 0.00e+00 a 0 HA.9 HG3.9 441 3.830 1.776 1 T 1.838e+06 0.00e+00 a 0 HA.9 HD2.9 442 3.830 1.966 1 T 5.901e+06 0.00e+00 a 0 HA.9 HB2.9 443 1.038 4.035 1 T 1.478e+06 0.00e+00 a 0 QG2.1 HA.1 444 1.601 1.989 1 T 4.098e+06 0.00e+00 a 0 HG12.1 HB.1 445 1.989 1.601 1 T 3.639e+06 0.00e+00 a 0 HB.1 HG13.1 446 4.035 1.038 1 T 1.100e+06 0.00e+00 a 0 HA.1 QG2.1 447 4.035 1.601 1 T 1.288e+06 0.00e+00 a 0 HA.1 HG13.1 448 4.035 1.989 1 T 2.589e+06 0.00e+00 a 0 HA.1 HB.1 449 3.928 1.486 1 T 8.660e+05 0.00e+00 a 0 HA.13 HG3.13 450 3.928 1.656 1 T 1.982e+06 0.00e+00 a 0 HA.13 HD3.13 451 3.928 1.999 1 T 3.343e+06 0.00e+00 a 0 HA.13 HB2.13 452 1.486 8.318 1 T 8.599e+05 0.00e+00 a 0 HG2.13 H.13 453 1.656 8.317 1 T 1.560e+06 0.00e+00 a 0 HD2.13 H.13 454 1.999 8.317 1 T 4.691e+06 0.00e+00 a 0 HB3.13 H.13 455 1.999 3.929 1 T 3.666e+06 0.00e+00 a 0 HB2.13 HA.13 456 1.657 3.929 1 T 2.407e+06 0.00e+00 a 0 HD3.13 HA.13 457 1.487 3.929 1 T 9.502e+05 0.00e+00 a 0 HG2.13 HA.13 458 1.486 1.999 1 T 2.032e+06 0.00e+00 a 0 HG3.13 HB2.13 459 1.656 1.999 1 T 3.461e+06 0.00e+00 a 0 HD3.13 HB3.13 460 1.999 1.486 1 T 1.975e+06 0.00e+00 a 0 HB3.13 HG2.13 461 2.000 1.657 1 T 2.557e+06 0.00e+00 a 0 HB2.13 HD3.13 462 1.966 7.807 1 T 1.691e+06 0.00e+00 a 0 HB2.9 H.10 463 8.132 1.252 1 T 1.385e+06 0.00e+00 a 0 H.7 QG2.6 464 8.317 1.163 1 T 5.026e+05 0.00e+00 a 0 H.13 HG12.12 465 8.401 1.178 1 T 3.591e+05 0.00e+00 a 0 H.3 HG13.2 466 8.272 1.272 1 T 5.866e+05 0.00e+00 a 0 H.12 HG13.11 467 8.317 0.936 1 T 1.939e+06 0.00e+00 a 0 H.13 QG2.12 468 8.109 0.987 1 T 1.204e+06 0.00e+00 a 0 H.20 QG2.19 469 0.987 8.109 1 T 1.540e+06 0.00e+00 a 0 QG2.19 H.20 471 7.807 0.901 1 T 5.176e+05 0.00e+00 a 0 H.10 QD1.8 472 7.801 4.030 1 T 1.066e+06 0.00e+00 a 0 H.18 HA.16 473 4.030 7.801 1 T 5.206e+05 0.00e+00 a 0 HA.16 H.18 474 3.909 3.738 1 T 7.962e+05 0.00e+00 a 0 HB3.7 HA.4 475 3.738 3.910 1 T 1.127e+06 0.00e+00 a 0 HA.4 HB3.7 476 3.738 4.050 1 T 1.241e+06 0.00e+00 a 0 HA.4 HB2.7 477 3.840 2.832 1 T 6.862e+05 0.00e+00 a 0 HA.11 HB3.14 478 3.840 3.049 1 T 8.835e+05 0.00e+00 a 0 HA.11 HB2.14 479 3.049 3.840 1 T 1.547e+06 0.00e+00 a 0 HB2.14 HA.11 480 2.832 3.840 1 T 6.157e+05 0.00e+00 a 0 HB3.14 HA.11 481 3.669 1.556 1 T 2.228e+06 0.00e+00 a 0 HA.12 QB.15 482 1.556 3.670 1 T 2.866e+06 0.00e+00 a 0 QB.15 HA.12 483 2.208 4.852 1 T 5.285e+05 0.00e+00 a 0 HB.4 HA.3 484 2.207 3.929 1 T 4.082e+05 0.00e+00 a 0 HB.4 HA.5 485 3.929 2.207 1 T 3.015e+05 0.00e+00 a 0 HA.5 HB.4 486 3.738 4.852 1 T 3.611e+05 0.00e+00 a 0 HA.4 HA.3 487 1.265 4.391 1 T 6.388e+06 0.00e+00 a 0 QG2.10 HB.10 488 0.829 3.830 1 T 2.026e+06 0.00e+00 a 0 QD1.12 HA.9 489 3.830 0.829 1 T 1.460e+06 0.00e+00 a 0 HA.9 QD1.12 490 3.830 1.164 1 T 4.184e+05 0.00e+00 a 0 HA.9 HG13.12 491 1.556 3.840 1 T 9.512e+05 0.00e+00 a 0 QB.15 HA.11 492 7.094 7.165 1 T 1.690e+07 0.00e+00 a 0 H'.21 H.21 493 7.165 7.094 1 T 1.615e+07 0.00e+00 a 0 H.21 H'.21 494 7.165 4.213 1 T 7.140e+05 0.00e+00 a 0 H.21 HA.20 495 7.094 4.213 1 T 5.574e+05 0.00e+00 a 0 H'.21 HA.20 496 7.165 2.112 1 T 7.172e+05 0.00e+00 a 0 H.21 HB2.20 497 7.094 2.112 1 T 4.638e+05 0.00e+00 a 0 H'.21 HB3.20 498 2.112 7.165 1 T 3.738e+05 0.00e+00 a 0 HB3.20 H.21 499 8.109 7.095 1 T 7.588e+05 0.00e+00 a 0 H.20 H'.21 500 8.109 7.165 1 T 1.100e+06 0.00e+00 a 0 H.20 H.21 501 7.164 8.109 1 T 1.514e+06 0.00e+00 a 0 H.21 H.20 502 7.095 8.109 1 T 8.024e+05 0.00e+00 a 0 H'.21 H.20 503 7.233 2.113 1 T 2.895e+05 0.00e+00 a 0 HE21.20 HB3.20 504 7.233 2.383 1 T 1.206e+06 0.00e+00 a 0 HE21.20 HG2.20 505 7.233 2.526 1 T 7.474e+05 0.00e+00 a 0 HE21.20 HG3.20 506 6.744 2.526 1 T 4.212e+05 0.00e+00 a 0 HE22.20 HG3.20 507 6.744 2.383 1 T 5.295e+05 0.00e+00 a 0 HE22.20 HG2.20 508 7.233 6.744 1 T 1.840e+07 0.00e+00 a 0 HE21.20 HE22.20 509 6.744 7.233 1 T 1.786e+07 0.00e+00 a 0 HE22.20 HE21.20 510 2.526 7.233 1 T 3.088e+05 0.00e+00 a 0 HG3.20 HE21.20 511 2.383 7.233 1 T 4.681e+05 0.00e+00 a 0 HG2.20 HE21.20 512 7.614 6.839 1 T 2.775e+07 0.00e+00 a 0 HD21.14 HD22.14 513 6.839 7.615 1 T 2.415e+07 0.00e+00 a 0 HD22.14 HD21.14 514 7.615 2.832 1 T 1.896e+06 0.00e+00 a 0 HD21.14 HB3.14 515 7.614 3.049 1 T 1.828e+06 0.00e+00 a 0 HD21.14 HB2.14 516 6.839 2.832 1 T 1.224e+06 0.00e+00 a 0 HD22.14 HB3.14 517 6.839 3.049 1 T 1.180e+06 0.00e+00 a 0 HD22.14 HB2.14 518 7.614 4.479 1 T 4.057e+05 0.00e+00 a 0 HD21.14 HA.14 519 6.839 4.479 1 T 3.688e+05 0.00e+00 a 0 HD22.14 HA.14 520 3.049 6.839 1 T 1.015e+06 0.00e+00 a 0 HB2.14 HD22.14 521 2.832 6.839 1 T 5.955e+05 0.00e+00 a 0 HB3.14 HD22.14 522 2.832 7.615 1 T 7.505e+05 0.00e+00 a 0 HB3.14 HD21.14 523 3.049 7.614 1 T 1.771e+06 0.00e+00 a 0 HB2.14 HD21.14 524 7.615 6.848 1 T 2.697e+07 0.00e+00 a 0 HD22.3 HD21.3 525 6.848 7.615 1 T 2.204e+07 0.00e+00 a 0 HD21.3 HD22.3 526 7.615 4.851 1 T 5.241e+05 0.00e+00 a 0 HD22.3 HA.3 527 6.848 4.851 1 T 4.456e+05 0.00e+00 a 0 HD21.3 HA.3 528 7.615 2.782 1 T 2.014e+06 0.00e+00 a 0 HD22.3 HB2.3 529 7.615 3.011 1 T 1.663e+06 0.00e+00 a 0 HD22.3 HB3.3 530 6.848 3.011 1 T 6.537e+05 0.00e+00 a 0 HD21.3 HB3.3 531 6.848 2.781 1 T 9.914e+05 0.00e+00 a 0 HD21.3 HB2.3 532 3.011 6.847 1 T 8.485e+05 0.00e+00 a 0 HB3.3 HD21.3 533 2.781 6.848 1 T 5.256e+05 0.00e+00 a 0 HB2.3 HD21.3 534 3.011 7.615 1 T 8.391e+05 0.00e+00 a 0 HB3.3 HD22.3 535 2.782 7.615 1 T 8.787e+05 0.00e+00 a 0 HB2.3 HD22.3 ; 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 . 'not observed' 15.00 ppm . . . 4.698 . . 31093 1 2 . . H 1 H . 'not observed' 15.00 ppm . . . 4.698 . . 31093 1 stop_ save_