data_34288 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34288 _Entry.Title ; Cadmium(II) form of shortened metallothionein from Pseudomonas fluorescens Q2-87 (residues: 1-52) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-20 _Entry.Accession_date 2018-06-20 _Entry.Last_release_date 2018-09-10 _Entry.Original_release_date 2018-09-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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' 34288 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 J. Habjanic J. . . . 34288 2 O. Zerbe O. . . . 34288 3 E. Freisinger E. . . . 34288 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'METAL BINDING PROTEIN' . 34288 'cadmium(II) ion' . 34288 'metal ion binding' . 34288 metallothionein . 34288 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34288 spectral_peak_list 3 34288 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 201 34288 '15N chemical shifts' 51 34288 '1H chemical shifts' 297 34288 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 2 . . 2019-08-06 2018-06-20 update BMRB 'update entry citation' 34288 1 . . 2018-09-13 2018-06-20 original author 'original release' 34288 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6GV6 . 34288 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34288 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1039/c8mt00193f _Citation.PubMed_ID 30191219 _Citation.Full_citation . _Citation.Title ; A histidine-rich Pseudomonas metallothionein with a disordered tail displays higher binding capacity for cadmium than zinc. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metallomics _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1756-591X _Citation.Journal_CSD . _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 1415 _Citation.Page_last 1429 _Citation.Year 2018 _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. Habjanic J. . . . 34288 1 2 O. Zerbe O. . . . 34288 1 3 E. Freisinger E. . . . 34288 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34288 _Assembly.ID 1 _Assembly.Name 'Uncharacterized protein' _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 . . . . . . 34288 1 2 'CADMIUM ION, 1' 2 $entity_CD B A no . . . . . . 34288 1 3 'CADMIUM ION, 2' 2 $entity_CD C A no . . . . . . 34288 1 4 'CADMIUM ION, 3' 2 $entity_CD D A no . . . . . . 34288 1 5 'CADMIUM ION, 4' 2 $entity_CD E A no . . . . . . 34288 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 7 7 SG . 2 . 2 CD 1 1 CD . . . . . . . . . . . . 34288 1 2 coordination single . 1 . 1 CYS 32 32 SG . 2 . 2 CD 1 1 CD . . . . . . . . . . . . 34288 1 3 coordination single . 1 . 1 HIS 36 36 NE2 . 2 . 2 CD 1 1 CD . . . . . . . . . . . . 34288 1 4 coordination single . 1 . 1 CYS 49 49 SG . 2 . 2 CD 1 1 CD . . . . . . . . . . . . 34288 1 5 coordination single . 1 . 1 CYS 10 10 SG . 3 . 2 CD 1 1 CD . . . . . . . . . . . . 34288 1 6 coordination single . 1 . 1 CYS 42 42 SG . 3 . 2 CD 1 1 CD . . . . . . . . . . . . 34288 1 7 coordination single . 1 . 1 CYS 47 47 SG . 3 . 2 CD 1 1 CD . . . . . . . . . . . . 34288 1 8 coordination single . 1 . 1 CYS 49 49 SG . 3 . 2 CD 1 1 CD . . . . . . . . . . . . 34288 1 9 coordination single . 1 . 1 CYS 10 10 SG . 4 . 2 CD 1 1 CD . . . . . . . . . . . . 34288 1 10 coordination single . 1 . 1 CYS 12 12 SG . 4 . 2 CD 1 1 CD . . . . . . . . . . . . 34288 1 11 coordination single . 1 . 1 CYS 28 28 SG . 4 . 2 CD 1 1 CD . . . . . . . . . . . . 34288 1 12 coordination single . 1 . 1 CYS 42 42 SG . 4 . 2 CD 1 1 CD . . . . . . . . . . . . 34288 1 13 coordination single . 1 . 1 CYS 5 5 SG . 5 . 2 CD 1 1 CD . . . . . . . . . . . . 34288 1 14 coordination single . 1 . 1 CYS 10 10 SG . 5 . 2 CD 1 1 CD . . . . . . . . . . . . 34288 1 15 coordination single . 1 . 1 CYS 28 28 SG . 5 . 2 CD 1 1 CD . . . . . . . . . . . . 34288 1 16 coordination single . 1 . 1 CYS 32 32 SG . 5 . 2 CD 1 1 CD . . . . . . . . . . . . 34288 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34288 _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 ; NELRCGCPDCHCKVDPERVF NHDGEAYCSQACAEQHPNGE PCPAPDCHCERS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5767.326 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASN . 34288 1 2 . GLU . 34288 1 3 . LEU . 34288 1 4 . ARG . 34288 1 5 . CYS . 34288 1 6 . GLY . 34288 1 7 . CYS . 34288 1 8 . PRO . 34288 1 9 . ASP . 34288 1 10 . CYS . 34288 1 11 . HIS . 34288 1 12 . CYS . 34288 1 13 . LYS . 34288 1 14 . VAL . 34288 1 15 . ASP . 34288 1 16 . PRO . 34288 1 17 . GLU . 34288 1 18 . ARG . 34288 1 19 . VAL . 34288 1 20 . PHE . 34288 1 21 . ASN . 34288 1 22 . HIS . 34288 1 23 . ASP . 34288 1 24 . GLY . 34288 1 25 . GLU . 34288 1 26 . ALA . 34288 1 27 . TYR . 34288 1 28 . CYS . 34288 1 29 . SER . 34288 1 30 . GLN . 34288 1 31 . ALA . 34288 1 32 . CYS . 34288 1 33 . ALA . 34288 1 34 . GLU . 34288 1 35 . GLN . 34288 1 36 . HIS . 34288 1 37 . PRO . 34288 1 38 . ASN . 34288 1 39 . GLY . 34288 1 40 . GLU . 34288 1 41 . PRO . 34288 1 42 . CYS . 34288 1 43 . PRO . 34288 1 44 . ALA . 34288 1 45 . PRO . 34288 1 46 . ASP . 34288 1 47 . CYS . 34288 1 48 . HIS . 34288 1 49 . CYS . 34288 1 50 . GLU . 34288 1 51 . ARG . 34288 1 52 . SER . 34288 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 . ASN 1 1 34288 1 . GLU 2 2 34288 1 . LEU 3 3 34288 1 . ARG 4 4 34288 1 . CYS 5 5 34288 1 . GLY 6 6 34288 1 . CYS 7 7 34288 1 . PRO 8 8 34288 1 . ASP 9 9 34288 1 . CYS 10 10 34288 1 . HIS 11 11 34288 1 . CYS 12 12 34288 1 . LYS 13 13 34288 1 . VAL 14 14 34288 1 . ASP 15 15 34288 1 . PRO 16 16 34288 1 . GLU 17 17 34288 1 . ARG 18 18 34288 1 . VAL 19 19 34288 1 . PHE 20 20 34288 1 . ASN 21 21 34288 1 . HIS 22 22 34288 1 . ASP 23 23 34288 1 . GLY 24 24 34288 1 . GLU 25 25 34288 1 . ALA 26 26 34288 1 . TYR 27 27 34288 1 . CYS 28 28 34288 1 . SER 29 29 34288 1 . GLN 30 30 34288 1 . ALA 31 31 34288 1 . CYS 32 32 34288 1 . ALA 33 33 34288 1 . GLU 34 34 34288 1 . GLN 35 35 34288 1 . HIS 36 36 34288 1 . PRO 37 37 34288 1 . ASN 38 38 34288 1 . GLY 39 39 34288 1 . GLU 40 40 34288 1 . PRO 41 41 34288 1 . CYS 42 42 34288 1 . PRO 43 43 34288 1 . ALA 44 44 34288 1 . PRO 45 45 34288 1 . ASP 46 46 34288 1 . CYS 47 47 34288 1 . HIS 48 48 34288 1 . CYS 49 49 34288 1 . GLU 50 50 34288 1 . ARG 51 51 34288 1 . SER 52 52 34288 1 stop_ save_ save_entity_CD _Entity.Sf_category entity _Entity.Sf_framecode entity_CD _Entity.Entry_ID 34288 _Entity.ID 2 _Entity.BMRB_code CD _Entity.Name entity_CD _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CD _Entity.Nonpolymer_comp_label $chem_comp_CD _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 112.411 _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 'CADMIUM ION' BMRB 34288 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CADMIUM ION' BMRB 34288 2 CD 'Three letter code' 34288 2 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 1 CD $chem_comp_CD 34288 2 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 34288 _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 . 1038922 organism . 'Pseudomonas fluorescens Q2-87' 'Pseudomonas fluorescens' . . Bacteria . Pseudomonas fluorescens . . . . . . . . . . . PflQ2_2045 . 34288 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 34288 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . pGEX-4T-1 . . . 34288 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CD _Chem_comp.Entry_ID 34288 _Chem_comp.ID CD _Chem_comp.Provenance PDB _Chem_comp.Name 'CADMIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CD _Chem_comp.PDB_code CD _Chem_comp.Ambiguous_flag no _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 CD _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Cd/q+2 _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cd _Chem_comp.Formula_weight 112.411 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _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=1S/Cd/q+2 InChI InChI 1.03 34288 CD WLZRMCYVCSSEQC-UHFFFAOYSA-N InChIKey InChI 1.03 34288 CD [Cd++] SMILES CACTVS 3.341 34288 CD [Cd++] SMILES_CANONICAL CACTVS 3.341 34288 CD [Cd+2] SMILES ACDLabs 10.04 34288 CD [Cd+2] SMILES 'OpenEye OEToolkits' 1.5.0 34288 CD [Cd+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34288 CD 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 cadmium 'SYSTEMATIC NAME' ACDLabs 10.04 34288 CD 'cadmium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34288 CD 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 CD CD CD CD . CD . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 34288 CD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34288 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM [U-13C; U-15N] metallothionein, 2 mM CADMIUM ION, 50 mM [U-2H] TRIS, 50 mM sodium chloride, 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 metallothionein '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . . 0.5 . . mM 0.1 . . . 34288 1 2 'CADMIUM ION' 'natural abundance' 1 $assembly 2 $entity_CD . . 2 . . mM 0.1 . . . 34288 1 3 TRIS [U-2H] . . . . . . 50 . . mM 1 . . . 34288 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM 1 . . . 34288 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34288 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.5 mM metallothionein, 6 mM U-113CD CADMIUM ION, 50 mM [U-2H] TRIS, 50 mM sodium chloride, 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 metallothionein 'natural abundance' 1 $assembly 1 $entity_1 . . 1.5 . . mM 0.1 . . . 34288 2 2 'CADMIUM ION' U-113CD 1 $assembly 2 $entity_CD . . 6 . . mM 0.1 . . . 34288 2 3 TRIS [U-2H] . . . . . . 50 . . mM 1 . . . 34288 2 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM 1 . . . 34288 2 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 34288 _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' 50 . mM 34288 1 pH 7.4 0.2 pH 34288 1 pressure 1 . atm 34288 1 temperature 300 . K 34288 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 34288 _Sample_condition_list.ID 2 _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' 50 . mM 34288 2 pH 7.4 0.2 pH 34288 2 pressure 1 . atm 34288 2 temperature 320 . K 34288 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34288 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34288 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 34288 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34288 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34288 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34288 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34288 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version 3.97 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34288 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34288 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34288 _Software.ID 4 _Software.Type . _Software.Name CARA _Software.Version 1.9.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34288 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34288 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34288 _Software.ID 5 _Software.Type . _Software.Name 'UNIO` 10' _Software.Version 2.02 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Hermann . . 34288 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 34288 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 34288 _Software.ID 6 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 4.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34288 6 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34288 6 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 34288 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'CRYO TCI inverse triple-resonance (1H; 13C; 15N) with a cold 13C-Channel and an actively shielded z-gradient coil' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34288 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'CRYO 5 mm QNP (1H,13C,31P,19F) with an actively shielded z-gradient coil and ATM' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _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 34288 _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 . 600 . . . 34288 1 2 NMR_spectrometer_2 Bruker AvanceII . 500 . . . 34288 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 34288 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34288 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34288 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34288 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34288 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34288 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34288 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34288 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34288 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34288 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34288 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34288 1 12 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34288 1 13 '1D 113Cd' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34288 1 14 '2D 1H - 113Cd HSQC-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34288 1 15 '2D (HB)CB(CGCD)HD' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34288 1 16 '2D (HB)CB(CGCDCE)HE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34288 1 17 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34288 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 34288 _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 protons' . . . . Hz 150.927954 external indirect 0.25144953 . . . temperature -409.90 34288 1 H 1 DSS 'methyl protons' . . . . Hz 600.23 external direct 1.0 . . . temperature -28.98 34288 1 N 15 DSS 'methyl protons' . . . . Hz 60.820778 external indirect 0.10132912 . . . temperature -4.44 34288 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 34288 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.002 _Assigned_chem_shift_list.Chem_shift_13C_err 0.01 _Assigned_chem_shift_list.Chem_shift_15N_err 0.01 _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 "C' shifts from the HNCO otherwise were extracted from the HSQC spectra" _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-15N HSQC' . . . 34288 1 2 '2D 1H-13C HSQC aliphatic' . . . 34288 1 3 '2D 1H-13C HSQC aromatic' . . . 34288 1 4 '3D HNCO' . . . 34288 1 5 '3D HN(CO)CA' . . . 34288 1 6 '3D HNCACB' . . . 34288 1 7 '3D CBCA(CO)NH' . . . 34288 1 8 '3D HCCH-TOCSY' . . . 34288 1 9 '3D HCCH-TOCSY' . . . 34288 1 10 '3D 1H-15N NOESY' . . . 34288 1 11 '3D 1H-13C NOESY aliphatic' . . . 34288 1 12 '3D 1H-13C NOESY aromatic' . . . 34288 1 13 '1D 113Cd' . . . 34288 1 14 '2D 1H - 113Cd HSQC-TOCSY' . . . 34288 1 15 '2D (HB)CB(CGCD)HD' . . . 34288 1 16 '2D (HB)CB(CGCDCE)HE' . . . 34288 1 17 '3D HBHA(CO)NH' . . . 34288 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASN HA H 1 3.812 0.020 . 1 . . . . A 1 ASN HA . 34288 1 2 . 1 1 1 1 ASN HB2 H 1 2.550 0.020 . 2 . . . . A 1 ASN HB2 . 34288 1 3 . 1 1 1 1 ASN HB3 H 1 2.665 0.020 . 2 . . . . A 1 ASN HB3 . 34288 1 4 . 1 1 1 1 ASN HD21 H 1 7.594 0.020 . 1 . . . . A 1 ASN HD21 . 34288 1 5 . 1 1 1 1 ASN HD22 H 1 6.862 0.020 . 1 . . . . A 1 ASN HD22 . 34288 1 6 . 1 1 1 1 ASN CA C 13 54.288 0.3 . 1 . . . . A 1 ASN CA . 34288 1 7 . 1 1 1 1 ASN CB C 13 41.796 0.3 . 1 . . . . A 1 ASN CB . 34288 1 8 . 1 1 1 1 ASN ND2 N 15 113.266 0.3 . 1 . . . . A 1 ASN ND2 . 34288 1 9 . 1 1 2 2 GLU HA H 1 4.288 0.020 . 1 . . . . A 2 GLU HA . 34288 1 10 . 1 1 2 2 GLU HB2 H 1 1.871 0.020 . 2 . . . . A 2 GLU HB2 . 34288 1 11 . 1 1 2 2 GLU HB3 H 1 1.958 0.020 . 2 . . . . A 2 GLU HB3 . 34288 1 12 . 1 1 2 2 GLU HG2 H 1 2.204 0.020 . 1 . . . . A 2 GLU HG2 . 34288 1 13 . 1 1 2 2 GLU HG3 H 1 2.204 0.020 . 1 . . . . A 2 GLU HG3 . 34288 1 14 . 1 1 2 2 GLU C C 13 175.762 0.3 . 1 . . . . A 2 GLU C . 34288 1 15 . 1 1 2 2 GLU CA C 13 56.341 0.3 . 1 . . . . A 2 GLU CA . 34288 1 16 . 1 1 2 2 GLU CB C 13 30.837 0.3 . 1 . . . . A 2 GLU CB . 34288 1 17 . 1 1 2 2 GLU CG C 13 36.386 0.3 . 1 . . . . A 2 GLU CG . 34288 1 18 . 1 1 3 3 LEU H H 1 8.534 0.020 . 1 . . . . A 3 LEU H . 34288 1 19 . 1 1 3 3 LEU HA H 1 4.307 0.020 . 1 . . . . A 3 LEU HA . 34288 1 20 . 1 1 3 3 LEU HB2 H 1 1.520 0.020 . 1 . . . . A 3 LEU HB2 . 34288 1 21 . 1 1 3 3 LEU HB3 H 1 1.520 0.020 . 1 . . . . A 3 LEU HB3 . 34288 1 22 . 1 1 3 3 LEU HG H 1 1.476 0.020 . 1 . . . . A 3 LEU HG . 34288 1 23 . 1 1 3 3 LEU HD11 H 1 0.756 0.020 . 2 . . . . A 3 LEU HD11 . 34288 1 24 . 1 1 3 3 LEU HD12 H 1 0.756 0.020 . 2 . . . . A 3 LEU HD12 . 34288 1 25 . 1 1 3 3 LEU HD13 H 1 0.756 0.020 . 2 . . . . A 3 LEU HD13 . 34288 1 26 . 1 1 3 3 LEU HD21 H 1 0.824 0.020 . 2 . . . . A 3 LEU HD21 . 34288 1 27 . 1 1 3 3 LEU HD22 H 1 0.824 0.020 . 2 . . . . A 3 LEU HD22 . 34288 1 28 . 1 1 3 3 LEU HD23 H 1 0.824 0.020 . 2 . . . . A 3 LEU HD23 . 34288 1 29 . 1 1 3 3 LEU C C 13 175.867 0.3 . 1 . . . . A 3 LEU C . 34288 1 30 . 1 1 3 3 LEU CA C 13 54.463 0.3 . 1 . . . . A 3 LEU CA . 34288 1 31 . 1 1 3 3 LEU CB C 13 42.956 0.3 . 1 . . . . A 3 LEU CB . 34288 1 32 . 1 1 3 3 LEU CG C 13 26.828 0.3 . 1 . . . . A 3 LEU CG . 34288 1 33 . 1 1 3 3 LEU CD1 C 13 23.920 0.3 . 1 . . . . A 3 LEU CD1 . 34288 1 34 . 1 1 3 3 LEU CD2 C 13 24.591 0.3 . 1 . . . . A 3 LEU CD2 . 34288 1 35 . 1 1 3 3 LEU N N 15 124.235 0.3 . 1 . . . . A 3 LEU N . 34288 1 36 . 1 1 4 4 ARG H H 1 8.291 0.020 . 1 . . . . A 4 ARG H . 34288 1 37 . 1 1 4 4 ARG HA H 1 4.409 0.020 . 1 . . . . A 4 ARG HA . 34288 1 38 . 1 1 4 4 ARG HB2 H 1 1.735 0.020 . 1 . . . . A 4 ARG HB2 . 34288 1 39 . 1 1 4 4 ARG HB3 H 1 1.735 0.020 . 1 . . . . A 4 ARG HB3 . 34288 1 40 . 1 1 4 4 ARG HG2 H 1 1.561 0.020 . 1 . . . . A 4 ARG HG2 . 34288 1 41 . 1 1 4 4 ARG HG3 H 1 1.561 0.020 . 1 . . . . A 4 ARG HG3 . 34288 1 42 . 1 1 4 4 ARG HD2 H 1 3.129 0.020 . 1 . . . . A 4 ARG HD2 . 34288 1 43 . 1 1 4 4 ARG HD3 H 1 3.129 0.020 . 1 . . . . A 4 ARG HD3 . 34288 1 44 . 1 1 4 4 ARG C C 13 174.792 0.3 . 1 . . . . A 4 ARG C . 34288 1 45 . 1 1 4 4 ARG CA C 13 54.836 0.3 . 1 . . . . A 4 ARG CA . 34288 1 46 . 1 1 4 4 ARG CB C 13 31.361 0.3 . 1 . . . . A 4 ARG CB . 34288 1 47 . 1 1 4 4 ARG CG C 13 27.033 0.3 . 1 . . . . A 4 ARG CG . 34288 1 48 . 1 1 4 4 ARG CD C 13 43.258 0.3 . 1 . . . . A 4 ARG CD . 34288 1 49 . 1 1 4 4 ARG N N 15 123.005 0.3 . 1 . . . . A 4 ARG N . 34288 1 50 . 1 1 5 5 CYS H H 1 8.336 0.020 . 1 . . . . A 5 CYS H . 34288 1 51 . 1 1 5 5 CYS HA H 1 3.812 0.020 . 1 . . . . A 5 CYS HA . 34288 1 52 . 1 1 5 5 CYS HB2 H 1 2.867 0.020 . 2 . . . . A 5 CYS HB2 . 34288 1 53 . 1 1 5 5 CYS HB3 H 1 3.038 0.020 . 2 . . . . A 5 CYS HB3 . 34288 1 54 . 1 1 5 5 CYS C C 13 174.865 0.3 . 1 . . . . A 5 CYS C . 34288 1 55 . 1 1 5 5 CYS CA C 13 60.843 0.3 . 1 . . . . A 5 CYS CA . 34288 1 56 . 1 1 5 5 CYS CB C 13 29.488 0.3 . 1 . . . . A 5 CYS CB . 34288 1 57 . 1 1 5 5 CYS N N 15 122.841 0.3 . 1 . . . . A 5 CYS N . 34288 1 58 . 1 1 6 6 GLY H H 1 8.374 0.020 . 1 . . . . A 6 GLY H . 34288 1 59 . 1 1 6 6 GLY HA2 H 1 3.046 0.020 . 2 . . . . A 6 GLY HA2 . 34288 1 60 . 1 1 6 6 GLY HA3 H 1 3.882 0.020 . 2 . . . . A 6 GLY HA3 . 34288 1 61 . 1 1 6 6 GLY C C 13 174.076 0.3 . 1 . . . . A 6 GLY C . 34288 1 62 . 1 1 6 6 GLY CA C 13 46.645 0.3 . 1 . . . . A 6 GLY CA . 34288 1 63 . 1 1 6 6 GLY N N 15 114.967 0.3 . 1 . . . . A 6 GLY N . 34288 1 64 . 1 1 7 7 CYS H H 1 8.591 0.020 . 1 . . . . A 7 CYS H . 34288 1 65 . 1 1 7 7 CYS HA H 1 5.078 0.020 . 1 . . . . A 7 CYS HA . 34288 1 66 . 1 1 7 7 CYS HB2 H 1 3.133 0.020 . 2 . . . . A 7 CYS HB2 . 34288 1 67 . 1 1 7 7 CYS HB3 H 1 3.650 0.020 . 2 . . . . A 7 CYS HB3 . 34288 1 68 . 1 1 7 7 CYS C C 13 175.222 0.3 . 1 . . . . A 7 CYS C . 34288 1 69 . 1 1 7 7 CYS CA C 13 57.161 0.3 . 1 . . . . A 7 CYS CA . 34288 1 70 . 1 1 7 7 CYS CB C 13 30.029 0.3 . 1 . . . . A 7 CYS CB . 34288 1 71 . 1 1 7 7 CYS N N 15 127.689 0.3 . 1 . . . . A 7 CYS N . 34288 1 72 . 1 1 8 8 PRO HA H 1 4.315 0.020 . 1 . . . . A 8 PRO HA . 34288 1 73 . 1 1 8 8 PRO HB2 H 1 1.995 0.020 . 2 . . . . A 8 PRO HB2 . 34288 1 74 . 1 1 8 8 PRO HB3 H 1 2.372 0.020 . 2 . . . . A 8 PRO HB3 . 34288 1 75 . 1 1 8 8 PRO HG2 H 1 2.239 0.020 . 1 . . . . A 8 PRO HG2 . 34288 1 76 . 1 1 8 8 PRO HG3 H 1 2.239 0.020 . 1 . . . . A 8 PRO HG3 . 34288 1 77 . 1 1 8 8 PRO HD2 H 1 3.773 0.020 . 2 . . . . A 8 PRO HD2 . 34288 1 78 . 1 1 8 8 PRO HD3 H 1 3.942 0.020 . 2 . . . . A 8 PRO HD3 . 34288 1 79 . 1 1 8 8 PRO C C 13 177.086 0.3 . 1 . . . . A 8 PRO C . 34288 1 80 . 1 1 8 8 PRO CA C 13 65.082 0.3 . 1 . . . . A 8 PRO CA . 34288 1 81 . 1 1 8 8 PRO CB C 13 32.332 0.3 . 1 . . . . A 8 PRO CB . 34288 1 82 . 1 1 8 8 PRO CG C 13 27.501 0.3 . 1 . . . . A 8 PRO CG . 34288 1 83 . 1 1 8 8 PRO CD C 13 51.360 0.3 . 1 . . . . A 8 PRO CD . 34288 1 84 . 1 1 9 9 ASP H H 1 7.445 0.020 . 1 . . . . A 9 ASP H . 34288 1 85 . 1 1 9 9 ASP HA H 1 4.779 0.020 . 1 . . . . A 9 ASP HA . 34288 1 86 . 1 1 9 9 ASP HB2 H 1 2.310 0.020 . 2 . . . . A 9 ASP HB2 . 34288 1 87 . 1 1 9 9 ASP HB3 H 1 2.836 0.020 . 2 . . . . A 9 ASP HB3 . 34288 1 88 . 1 1 9 9 ASP C C 13 173.096 0.3 . 1 . . . . A 9 ASP C . 34288 1 89 . 1 1 9 9 ASP CA C 13 54.206 0.3 . 1 . . . . A 9 ASP CA . 34288 1 90 . 1 1 9 9 ASP CB C 13 42.346 0.3 . 1 . . . . A 9 ASP CB . 34288 1 91 . 1 1 9 9 ASP N N 15 115.488 0.3 . 1 . . . . A 9 ASP N . 34288 1 92 . 1 1 10 10 CYS H H 1 7.838 0.020 . 1 . . . . A 10 CYS H . 34288 1 93 . 1 1 10 10 CYS HA H 1 4.052 0.020 . 1 . . . . A 10 CYS HA . 34288 1 94 . 1 1 10 10 CYS HB2 H 1 3.293 0.020 . 2 . . . . A 10 CYS HB2 . 34288 1 95 . 1 1 10 10 CYS HB3 H 1 3.493 0.020 . 2 . . . . A 10 CYS HB3 . 34288 1 96 . 1 1 10 10 CYS C C 13 173.999 0.3 . 1 . . . . A 10 CYS C . 34288 1 97 . 1 1 10 10 CYS CA C 13 58.582 0.3 . 1 . . . . A 10 CYS CA . 34288 1 98 . 1 1 10 10 CYS CB C 13 32.337 0.3 . 1 . . . . A 10 CYS CB . 34288 1 99 . 1 1 10 10 CYS N N 15 122.033 0.3 . 1 . . . . A 10 CYS N . 34288 1 100 . 1 1 11 11 HIS HA H 1 4.846 0.020 . 1 . . . . A 11 HIS HA . 34288 1 101 . 1 1 11 11 HIS HB2 H 1 3.122 0.020 . 2 . . . . A 11 HIS HB2 . 34288 1 102 . 1 1 11 11 HIS HB3 H 1 3.268 0.020 . 2 . . . . A 11 HIS HB3 . 34288 1 103 . 1 1 11 11 HIS HD2 H 1 7.043 0.020 . 1 . . . . A 11 HIS HD2 . 34288 1 104 . 1 1 11 11 HIS HE1 H 1 7.767 0.020 . 1 . . . . A 11 HIS HE1 . 34288 1 105 . 1 1 11 11 HIS C C 13 175.351 0.3 . 1 . . . . A 11 HIS C . 34288 1 106 . 1 1 11 11 HIS CA C 13 55.778 0.3 . 1 . . . . A 11 HIS CA . 34288 1 107 . 1 1 11 11 HIS CB C 13 30.808 0.3 . 1 . . . . A 11 HIS CB . 34288 1 108 . 1 1 11 11 HIS CD2 C 13 119.109 0.3 . 1 . . . . A 11 HIS CD2 . 34288 1 109 . 1 1 11 11 HIS CE1 C 13 138.367 0.3 . 1 . . . . A 11 HIS CE1 . 34288 1 110 . 1 1 11 11 HIS ND1 N 15 223.938 0.3 . 1 . . . . A 11 HIS ND1 . 34288 1 111 . 1 1 11 11 HIS NE2 N 15 176.415 0.3 . 1 . . . . A 11 HIS NE2 . 34288 1 112 . 1 1 12 12 CYS H H 1 8.365 0.020 . 1 . . . . A 12 CYS H . 34288 1 113 . 1 1 12 12 CYS HA H 1 3.987 0.020 . 1 . . . . A 12 CYS HA . 34288 1 114 . 1 1 12 12 CYS HB2 H 1 2.751 0.020 . 2 . . . . A 12 CYS HB2 . 34288 1 115 . 1 1 12 12 CYS HB3 H 1 3.191 0.020 . 2 . . . . A 12 CYS HB3 . 34288 1 116 . 1 1 12 12 CYS C C 13 175.207 0.3 . 1 . . . . A 12 CYS C . 34288 1 117 . 1 1 12 12 CYS CA C 13 62.214 0.3 . 1 . . . . A 12 CYS CA . 34288 1 118 . 1 1 12 12 CYS CB C 13 31.232 0.3 . 1 . . . . A 12 CYS CB . 34288 1 119 . 1 1 12 12 CYS N N 15 122.592 0.3 . 1 . . . . A 12 CYS N . 34288 1 120 . 1 1 13 13 LYS H H 1 8.568 0.020 . 1 . . . . A 13 LYS H . 34288 1 121 . 1 1 13 13 LYS HA H 1 4.626 0.020 . 1 . . . . A 13 LYS HA . 34288 1 122 . 1 1 13 13 LYS HB2 H 1 1.692 0.020 . 1 . . . . A 13 LYS HB2 . 34288 1 123 . 1 1 13 13 LYS HB3 H 1 1.692 0.020 . 1 . . . . A 13 LYS HB3 . 34288 1 124 . 1 1 13 13 LYS HG2 H 1 1.359 0.020 . 2 . . . . A 13 LYS HG2 . 34288 1 125 . 1 1 13 13 LYS HG3 H 1 1.468 0.020 . 2 . . . . A 13 LYS HG3 . 34288 1 126 . 1 1 13 13 LYS HD2 H 1 1.573 0.020 . 2 . . . . A 13 LYS HD2 . 34288 1 127 . 1 1 13 13 LYS HD3 H 1 1.592 0.020 . 2 . . . . A 13 LYS HD3 . 34288 1 128 . 1 1 13 13 LYS HE2 H 1 2.957 0.020 . 1 . . . . A 13 LYS HE2 . 34288 1 129 . 1 1 13 13 LYS HE3 H 1 2.957 0.020 . 1 . . . . A 13 LYS HE3 . 34288 1 130 . 1 1 13 13 LYS C C 13 176.406 0.3 . 1 . . . . A 13 LYS C . 34288 1 131 . 1 1 13 13 LYS CA C 13 55.061 0.3 . 1 . . . . A 13 LYS CA . 34288 1 132 . 1 1 13 13 LYS CB C 13 32.534 0.3 . 1 . . . . A 13 LYS CB . 34288 1 133 . 1 1 13 13 LYS CG C 13 24.998 0.3 . 1 . . . . A 13 LYS CG . 34288 1 134 . 1 1 13 13 LYS CD C 13 28.792 0.3 . 1 . . . . A 13 LYS CD . 34288 1 135 . 1 1 13 13 LYS CE C 13 42.152 0.3 . 1 . . . . A 13 LYS CE . 34288 1 136 . 1 1 13 13 LYS N N 15 122.308 0.3 . 1 . . . . A 13 LYS N . 34288 1 137 . 1 1 14 14 VAL H H 1 8.371 0.020 . 1 . . . . A 14 VAL H . 34288 1 138 . 1 1 14 14 VAL HA H 1 3.949 0.020 . 1 . . . . A 14 VAL HA . 34288 1 139 . 1 1 14 14 VAL HB H 1 1.680 0.020 . 1 . . . . A 14 VAL HB . 34288 1 140 . 1 1 14 14 VAL HG11 H 1 0.493 0.020 . 2 . . . . A 14 VAL HG11 . 34288 1 141 . 1 1 14 14 VAL HG12 H 1 0.493 0.020 . 2 . . . . A 14 VAL HG12 . 34288 1 142 . 1 1 14 14 VAL HG13 H 1 0.493 0.020 . 2 . . . . A 14 VAL HG13 . 34288 1 143 . 1 1 14 14 VAL HG21 H 1 0.691 0.020 . 2 . . . . A 14 VAL HG21 . 34288 1 144 . 1 1 14 14 VAL HG22 H 1 0.691 0.020 . 2 . . . . A 14 VAL HG22 . 34288 1 145 . 1 1 14 14 VAL HG23 H 1 0.691 0.020 . 2 . . . . A 14 VAL HG23 . 34288 1 146 . 1 1 14 14 VAL C C 13 174.820 0.3 . 1 . . . . A 14 VAL C . 34288 1 147 . 1 1 14 14 VAL CA C 13 61.583 0.3 . 1 . . . . A 14 VAL CA . 34288 1 148 . 1 1 14 14 VAL CB C 13 32.771 0.3 . 1 . . . . A 14 VAL CB . 34288 1 149 . 1 1 14 14 VAL CG1 C 13 20.486 0.3 . 1 . . . . A 14 VAL CG1 . 34288 1 150 . 1 1 14 14 VAL CG2 C 13 21.898 0.3 . 1 . . . . A 14 VAL CG2 . 34288 1 151 . 1 1 14 14 VAL N N 15 121.952 0.3 . 1 . . . . A 14 VAL N . 34288 1 152 . 1 1 15 15 ASP H H 1 8.753 0.020 . 1 . . . . A 15 ASP H . 34288 1 153 . 1 1 15 15 ASP HA H 1 4.794 0.020 . 1 . . . . A 15 ASP HA . 34288 1 154 . 1 1 15 15 ASP HB2 H 1 2.622 0.020 . 2 . . . . A 15 ASP HB2 . 34288 1 155 . 1 1 15 15 ASP HB3 H 1 2.783 0.020 . 2 . . . . A 15 ASP HB3 . 34288 1 156 . 1 1 15 15 ASP C C 13 175.663 0.3 . 1 . . . . A 15 ASP C . 34288 1 157 . 1 1 15 15 ASP CA C 13 51.280 0.3 . 1 . . . . A 15 ASP CA . 34288 1 158 . 1 1 15 15 ASP CB C 13 42.209 0.3 . 1 . . . . A 15 ASP CB . 34288 1 159 . 1 1 15 15 ASP N N 15 129.392 0.3 . 1 . . . . A 15 ASP N . 34288 1 160 . 1 1 16 16 PRO HA H 1 4.092 0.020 . 1 . . . . A 16 PRO HA . 34288 1 161 . 1 1 16 16 PRO HB2 H 1 1.968 0.020 . 2 . . . . A 16 PRO HB2 . 34288 1 162 . 1 1 16 16 PRO HB3 H 1 2.299 0.020 . 2 . . . . A 16 PRO HB3 . 34288 1 163 . 1 1 16 16 PRO HG2 H 1 2.033 0.020 . 2 . . . . A 16 PRO HG2 . 34288 1 164 . 1 1 16 16 PRO HG3 H 1 2.238 0.020 . 2 . . . . A 16 PRO HG3 . 34288 1 165 . 1 1 16 16 PRO HD2 H 1 3.862 0.020 . 2 . . . . A 16 PRO HD2 . 34288 1 166 . 1 1 16 16 PRO HD3 H 1 3.926 0.020 . 2 . . . . A 16 PRO HD3 . 34288 1 167 . 1 1 16 16 PRO C C 13 178.016 0.3 . 1 . . . . A 16 PRO C . 34288 1 168 . 1 1 16 16 PRO CA C 13 64.727 0.3 . 1 . . . . A 16 PRO CA . 34288 1 169 . 1 1 16 16 PRO CB C 13 32.209 0.3 . 1 . . . . A 16 PRO CB . 34288 1 170 . 1 1 16 16 PRO CG C 13 27.548 0.3 . 1 . . . . A 16 PRO CG . 34288 1 171 . 1 1 16 16 PRO CD C 13 50.935 0.3 . 1 . . . . A 16 PRO CD . 34288 1 172 . 1 1 17 17 GLU H H 1 8.555 0.020 . 1 . . . . A 17 GLU H . 34288 1 173 . 1 1 17 17 GLU HA H 1 4.243 0.020 . 1 . . . . A 17 GLU HA . 34288 1 174 . 1 1 17 17 GLU HB2 H 1 1.926 0.020 . 2 . . . . A 17 GLU HB2 . 34288 1 175 . 1 1 17 17 GLU HB3 H 1 2.127 0.020 . 2 . . . . A 17 GLU HB3 . 34288 1 176 . 1 1 17 17 GLU HG2 H 1 2.203 0.020 . 2 . . . . A 17 GLU HG2 . 34288 1 177 . 1 1 17 17 GLU HG3 H 1 2.312 0.020 . 2 . . . . A 17 GLU HG3 . 34288 1 178 . 1 1 17 17 GLU C C 13 177.017 0.3 . 1 . . . . A 17 GLU C . 34288 1 179 . 1 1 17 17 GLU CA C 13 57.085 0.3 . 1 . . . . A 17 GLU CA . 34288 1 180 . 1 1 17 17 GLU CB C 13 29.983 0.3 . 1 . . . . A 17 GLU CB . 34288 1 181 . 1 1 17 17 GLU CG C 13 36.857 0.3 . 1 . . . . A 17 GLU CG . 34288 1 182 . 1 1 17 17 GLU N N 15 115.490 0.3 . 1 . . . . A 17 GLU N . 34288 1 183 . 1 1 18 18 ARG H H 1 8.148 0.020 . 1 . . . . A 18 ARG H . 34288 1 184 . 1 1 18 18 ARG HA H 1 4.481 0.020 . 1 . . . . A 18 ARG HA . 34288 1 185 . 1 1 18 18 ARG HB2 H 1 1.613 0.020 . 2 . . . . A 18 ARG HB2 . 34288 1 186 . 1 1 18 18 ARG HB3 H 1 2.060 0.020 . 2 . . . . A 18 ARG HB3 . 34288 1 187 . 1 1 18 18 ARG HG2 H 1 1.535 0.020 . 1 . . . . A 18 ARG HG2 . 34288 1 188 . 1 1 18 18 ARG HG3 H 1 1.535 0.020 . 1 . . . . A 18 ARG HG3 . 34288 1 189 . 1 1 18 18 ARG HD2 H 1 3.264 0.020 . 1 . . . . A 18 ARG HD2 . 34288 1 190 . 1 1 18 18 ARG HD3 H 1 3.264 0.020 . 1 . . . . A 18 ARG HD3 . 34288 1 191 . 1 1 18 18 ARG C C 13 174.365 0.3 . 1 . . . . A 18 ARG C . 34288 1 192 . 1 1 18 18 ARG CA C 13 54.851 0.3 . 1 . . . . A 18 ARG CA . 34288 1 193 . 1 1 18 18 ARG CB C 13 31.149 0.3 . 1 . . . . A 18 ARG CB . 34288 1 194 . 1 1 18 18 ARG CG C 13 27.419 0.3 . 1 . . . . A 18 ARG CG . 34288 1 195 . 1 1 18 18 ARG CD C 13 43.463 0.3 . 1 . . . . A 18 ARG CD . 34288 1 196 . 1 1 18 18 ARG N N 15 120.642 0.3 . 1 . . . . A 18 ARG N . 34288 1 197 . 1 1 19 19 VAL H H 1 7.354 0.020 . 1 . . . . A 19 VAL H . 34288 1 198 . 1 1 19 19 VAL HA H 1 3.917 0.020 . 1 . . . . A 19 VAL HA . 34288 1 199 . 1 1 19 19 VAL HB H 1 1.937 0.020 . 1 . . . . A 19 VAL HB . 34288 1 200 . 1 1 19 19 VAL HG11 H 1 0.802 0.020 . 2 . . . . A 19 VAL HG11 . 34288 1 201 . 1 1 19 19 VAL HG12 H 1 0.802 0.020 . 2 . . . . A 19 VAL HG12 . 34288 1 202 . 1 1 19 19 VAL HG13 H 1 0.802 0.020 . 2 . . . . A 19 VAL HG13 . 34288 1 203 . 1 1 19 19 VAL HG21 H 1 0.869 0.020 . 2 . . . . A 19 VAL HG21 . 34288 1 204 . 1 1 19 19 VAL HG22 H 1 0.869 0.020 . 2 . . . . A 19 VAL HG22 . 34288 1 205 . 1 1 19 19 VAL HG23 H 1 0.869 0.020 . 2 . . . . A 19 VAL HG23 . 34288 1 206 . 1 1 19 19 VAL C C 13 174.544 0.3 . 1 . . . . A 19 VAL C . 34288 1 207 . 1 1 19 19 VAL CA C 13 62.160 0.3 . 1 . . . . A 19 VAL CA . 34288 1 208 . 1 1 19 19 VAL CB C 13 32.979 0.3 . 1 . . . . A 19 VAL CB . 34288 1 209 . 1 1 19 19 VAL CG1 C 13 20.632 0.3 . 1 . . . . A 19 VAL CG1 . 34288 1 210 . 1 1 19 19 VAL CG2 C 13 22.309 0.3 . 1 . . . . A 19 VAL CG2 . 34288 1 211 . 1 1 19 19 VAL N N 15 120.275 0.3 . 1 . . . . A 19 VAL N . 34288 1 212 . 1 1 20 20 PHE H H 1 8.329 0.020 . 1 . . . . A 20 PHE H . 34288 1 213 . 1 1 20 20 PHE HA H 1 4.553 0.020 . 1 . . . . A 20 PHE HA . 34288 1 214 . 1 1 20 20 PHE HB2 H 1 2.674 0.020 . 2 . . . . A 20 PHE HB2 . 34288 1 215 . 1 1 20 20 PHE HB3 H 1 2.816 0.020 . 2 . . . . A 20 PHE HB3 . 34288 1 216 . 1 1 20 20 PHE HD1 H 1 7.096 0.020 . 3 . . . . A 20 PHE HD1 . 34288 1 217 . 1 1 20 20 PHE HD2 H 1 7.247 0.020 . 3 . . . . A 20 PHE HD2 . 34288 1 218 . 1 1 20 20 PHE HE1 H 1 7.296 0.020 . 1 . . . . A 20 PHE HE1 . 34288 1 219 . 1 1 20 20 PHE HE2 H 1 7.296 0.020 . 1 . . . . A 20 PHE HE2 . 34288 1 220 . 1 1 20 20 PHE C C 13 174.814 0.3 . 1 . . . . A 20 PHE C . 34288 1 221 . 1 1 20 20 PHE CA C 13 57.247 0.3 . 1 . . . . A 20 PHE CA . 34288 1 222 . 1 1 20 20 PHE CB C 13 39.546 0.3 . 1 . . . . A 20 PHE CB . 34288 1 223 . 1 1 20 20 PHE CD1 C 13 131.746 0.3 . 1 . . . . A 20 PHE CD1 . 34288 1 224 . 1 1 20 20 PHE CD2 C 13 131.665 0.3 . 1 . . . . A 20 PHE CD2 . 34288 1 225 . 1 1 20 20 PHE CE1 C 13 129.922 0.3 . 1 . . . . A 20 PHE CE1 . 34288 1 226 . 1 1 20 20 PHE CE2 C 13 129.922 0.3 . 1 . . . . A 20 PHE CE2 . 34288 1 227 . 1 1 20 20 PHE N N 15 126.972 0.3 . 1 . . . . A 20 PHE N . 34288 1 228 . 1 1 21 21 ASN H H 1 8.540 0.020 . 1 . . . . A 21 ASN H . 34288 1 229 . 1 1 21 21 ASN HA H 1 5.509 0.020 . 1 . . . . A 21 ASN HA . 34288 1 230 . 1 1 21 21 ASN HB2 H 1 2.506 0.020 . 2 . . . . A 21 ASN HB2 . 34288 1 231 . 1 1 21 21 ASN HB3 H 1 2.594 0.020 . 2 . . . . A 21 ASN HB3 . 34288 1 232 . 1 1 21 21 ASN HD21 H 1 7.263 0.020 . 1 . . . . A 21 ASN HD21 . 34288 1 233 . 1 1 21 21 ASN HD22 H 1 6.634 0.020 . 1 . . . . A 21 ASN HD22 . 34288 1 234 . 1 1 21 21 ASN C C 13 175.272 0.3 . 1 . . . . A 21 ASN C . 34288 1 235 . 1 1 21 21 ASN CA C 13 53.015 0.3 . 1 . . . . A 21 ASN CA . 34288 1 236 . 1 1 21 21 ASN CB C 13 40.687 0.3 . 1 . . . . A 21 ASN CB . 34288 1 237 . 1 1 21 21 ASN N N 15 124.957 0.3 . 1 . . . . A 21 ASN N . 34288 1 238 . 1 1 21 21 ASN ND2 N 15 112.019 0.3 . 1 . . . . A 21 ASN ND2 . 34288 1 239 . 1 1 22 22 HIS H H 1 9.031 0.020 . 1 . . . . A 22 HIS H . 34288 1 240 . 1 1 22 22 HIS HA H 1 4.727 0.020 . 1 . . . . A 22 HIS HA . 34288 1 241 . 1 1 22 22 HIS HB2 H 1 3.018 0.020 . 2 . . . . A 22 HIS HB2 . 34288 1 242 . 1 1 22 22 HIS HB3 H 1 3.127 0.020 . 2 . . . . A 22 HIS HB3 . 34288 1 243 . 1 1 22 22 HIS HD2 H 1 6.967 0.020 . 1 . . . . A 22 HIS HD2 . 34288 1 244 . 1 1 22 22 HIS HE1 H 1 7.784 0.020 . 1 . . . . A 22 HIS HE1 . 34288 1 245 . 1 1 22 22 HIS C C 13 174.823 0.3 . 1 . . . . A 22 HIS C . 34288 1 246 . 1 1 22 22 HIS CA C 13 57.311 0.3 . 1 . . . . A 22 HIS CA . 34288 1 247 . 1 1 22 22 HIS CB C 13 33.719 0.3 . 1 . . . . A 22 HIS CB . 34288 1 248 . 1 1 22 22 HIS CD2 C 13 119.703 0.3 . 1 . . . . A 22 HIS CD2 . 34288 1 249 . 1 1 22 22 HIS CE1 C 13 138.889 0.3 . 1 . . . . A 22 HIS CE1 . 34288 1 250 . 1 1 22 22 HIS N N 15 121.892 0.3 . 1 . . . . A 22 HIS N . 34288 1 251 . 1 1 22 22 HIS ND1 N 15 225.092 0.3 . 1 . . . . A 22 HIS ND1 . 34288 1 252 . 1 1 22 22 HIS NE2 N 15 176.702 0.3 . 1 . . . . A 22 HIS NE2 . 34288 1 253 . 1 1 23 23 ASP HA H 1 4.155 0.020 . 1 . . . . A 23 ASP HA . 34288 1 254 . 1 1 23 23 ASP HB2 H 1 2.049 0.020 . 2 . . . . A 23 ASP HB2 . 34288 1 255 . 1 1 23 23 ASP HB3 H 1 2.873 0.020 . 2 . . . . A 23 ASP HB3 . 34288 1 256 . 1 1 23 23 ASP C C 13 175.294 0.3 . 1 . . . . A 23 ASP C . 34288 1 257 . 1 1 23 23 ASP CA C 13 54.873 0.3 . 1 . . . . A 23 ASP CA . 34288 1 258 . 1 1 23 23 ASP CB C 13 39.631 0.3 . 1 . . . . A 23 ASP CB . 34288 1 259 . 1 1 24 24 GLY H H 1 8.451 0.020 . 1 . . . . A 24 GLY H . 34288 1 260 . 1 1 24 24 GLY HA2 H 1 3.595 0.020 . 2 . . . . A 24 GLY HA2 . 34288 1 261 . 1 1 24 24 GLY HA3 H 1 4.128 0.020 . 2 . . . . A 24 GLY HA3 . 34288 1 262 . 1 1 24 24 GLY C C 13 173.745 0.3 . 1 . . . . A 24 GLY C . 34288 1 263 . 1 1 24 24 GLY CA C 13 45.509 0.3 . 1 . . . . A 24 GLY CA . 34288 1 264 . 1 1 24 24 GLY N N 15 104.100 0.3 . 1 . . . . A 24 GLY N . 34288 1 265 . 1 1 25 25 GLU H H 1 7.875 0.020 . 1 . . . . A 25 GLU H . 34288 1 266 . 1 1 25 25 GLU HA H 1 4.598 0.020 . 1 . . . . A 25 GLU HA . 34288 1 267 . 1 1 25 25 GLU HB2 H 1 1.851 0.020 . 2 . . . . A 25 GLU HB2 . 34288 1 268 . 1 1 25 25 GLU HB3 H 1 1.962 0.020 . 2 . . . . A 25 GLU HB3 . 34288 1 269 . 1 1 25 25 GLU HG2 H 1 2.144 0.020 . 1 . . . . A 25 GLU HG2 . 34288 1 270 . 1 1 25 25 GLU HG3 H 1 2.144 0.020 . 1 . . . . A 25 GLU HG3 . 34288 1 271 . 1 1 25 25 GLU C C 13 173.574 0.3 . 1 . . . . A 25 GLU C . 34288 1 272 . 1 1 25 25 GLU CA C 13 54.123 0.3 . 1 . . . . A 25 GLU CA . 34288 1 273 . 1 1 25 25 GLU CB C 13 32.649 0.3 . 1 . . . . A 25 GLU CB . 34288 1 274 . 1 1 25 25 GLU CG C 13 35.889 0.3 . 1 . . . . A 25 GLU CG . 34288 1 275 . 1 1 25 25 GLU N N 15 120.807 0.3 . 1 . . . . A 25 GLU N . 34288 1 276 . 1 1 26 26 ALA H H 1 8.446 0.020 . 1 . . . . A 26 ALA H . 34288 1 277 . 1 1 26 26 ALA HA H 1 4.669 0.020 . 1 . . . . A 26 ALA HA . 34288 1 278 . 1 1 26 26 ALA HB1 H 1 1.214 0.020 . 1 . . . . A 26 ALA HB1 . 34288 1 279 . 1 1 26 26 ALA HB2 H 1 1.214 0.020 . 1 . . . . A 26 ALA HB2 . 34288 1 280 . 1 1 26 26 ALA HB3 H 1 1.214 0.020 . 1 . . . . A 26 ALA HB3 . 34288 1 281 . 1 1 26 26 ALA C C 13 176.542 0.3 . 1 . . . . A 26 ALA C . 34288 1 282 . 1 1 26 26 ALA CA C 13 51.369 0.3 . 1 . . . . A 26 ALA CA . 34288 1 283 . 1 1 26 26 ALA CB C 13 21.569 0.3 . 1 . . . . A 26 ALA CB . 34288 1 284 . 1 1 26 26 ALA N N 15 124.683 0.3 . 1 . . . . A 26 ALA N . 34288 1 285 . 1 1 27 27 TYR H H 1 8.643 0.020 . 1 . . . . A 27 TYR H . 34288 1 286 . 1 1 27 27 TYR HA H 1 5.810 0.020 . 1 . . . . A 27 TYR HA . 34288 1 287 . 1 1 27 27 TYR HB2 H 1 2.981 0.020 . 2 . . . . A 27 TYR HB2 . 34288 1 288 . 1 1 27 27 TYR HB3 H 1 3.072 0.020 . 2 . . . . A 27 TYR HB3 . 34288 1 289 . 1 1 27 27 TYR HD1 H 1 7.213 0.020 . 1 . . . . A 27 TYR HD1 . 34288 1 290 . 1 1 27 27 TYR HD2 H 1 7.213 0.020 . 1 . . . . A 27 TYR HD2 . 34288 1 291 . 1 1 27 27 TYR HE1 H 1 6.866 0.020 . 1 . . . . A 27 TYR HE1 . 34288 1 292 . 1 1 27 27 TYR HE2 H 1 6.866 0.020 . 1 . . . . A 27 TYR HE2 . 34288 1 293 . 1 1 27 27 TYR C C 13 176.210 0.3 . 1 . . . . A 27 TYR C . 34288 1 294 . 1 1 27 27 TYR CA C 13 56.173 0.3 . 1 . . . . A 27 TYR CA . 34288 1 295 . 1 1 27 27 TYR CB C 13 43.286 0.3 . 1 . . . . A 27 TYR CB . 34288 1 296 . 1 1 27 27 TYR CD1 C 13 133.799 0.3 . 1 . . . . A 27 TYR CD1 . 34288 1 297 . 1 1 27 27 TYR CD2 C 13 133.799 0.3 . 1 . . . . A 27 TYR CD2 . 34288 1 298 . 1 1 27 27 TYR CE1 C 13 118.466 0.3 . 1 . . . . A 27 TYR CE1 . 34288 1 299 . 1 1 27 27 TYR N N 15 116.321 0.3 . 1 . . . . A 27 TYR N . 34288 1 300 . 1 1 28 28 CYS H H 1 9.543 0.020 . 1 . . . . A 28 CYS H . 34288 1 301 . 1 1 28 28 CYS HA H 1 4.845 0.020 . 1 . . . . A 28 CYS HA . 34288 1 302 . 1 1 28 28 CYS HB2 H 1 2.849 0.020 . 2 . . . . A 28 CYS HB2 . 34288 1 303 . 1 1 28 28 CYS HB3 H 1 3.810 0.020 . 2 . . . . A 28 CYS HB3 . 34288 1 304 . 1 1 28 28 CYS C C 13 172.898 0.3 . 1 . . . . A 28 CYS C . 34288 1 305 . 1 1 28 28 CYS CA C 13 58.411 0.3 . 1 . . . . A 28 CYS CA . 34288 1 306 . 1 1 28 28 CYS CB C 13 32.172 0.3 . 1 . . . . A 28 CYS CB . 34288 1 307 . 1 1 28 28 CYS N N 15 117.575 0.3 . 1 . . . . A 28 CYS N . 34288 1 308 . 1 1 29 29 SER H H 1 7.204 0.020 . 1 . . . . A 29 SER H . 34288 1 309 . 1 1 29 29 SER HA H 1 4.290 0.020 . 1 . . . . A 29 SER HA . 34288 1 310 . 1 1 29 29 SER HB2 H 1 3.977 0.020 . 2 . . . . A 29 SER HB2 . 34288 1 311 . 1 1 29 29 SER HB3 H 1 4.106 0.020 . 2 . . . . A 29 SER HB3 . 34288 1 312 . 1 1 29 29 SER C C 13 172.598 0.3 . 1 . . . . A 29 SER C . 34288 1 313 . 1 1 29 29 SER CA C 13 56.942 0.3 . 1 . . . . A 29 SER CA . 34288 1 314 . 1 1 29 29 SER CB C 13 65.001 0.3 . 1 . . . . A 29 SER CB . 34288 1 315 . 1 1 29 29 SER N N 15 108.442 0.3 . 1 . . . . A 29 SER N . 34288 1 316 . 1 1 30 30 GLN HA H 1 2.868 0.020 . 1 . . . . A 30 GLN HA . 34288 1 317 . 1 1 30 30 GLN HB2 H 1 1.533 0.020 . 1 . . . . A 30 GLN HB2 . 34288 1 318 . 1 1 30 30 GLN HB3 H 1 1.533 0.020 . 1 . . . . A 30 GLN HB3 . 34288 1 319 . 1 1 30 30 GLN HG2 H 1 1.887 0.020 . 1 . . . . A 30 GLN HG2 . 34288 1 320 . 1 1 30 30 GLN HG3 H 1 1.887 0.020 . 1 . . . . A 30 GLN HG3 . 34288 1 321 . 1 1 30 30 GLN HE21 H 1 7.800 0.020 . 1 . . . . A 30 GLN HE21 . 34288 1 322 . 1 1 30 30 GLN HE22 H 1 6.620 0.020 . 1 . . . . A 30 GLN HE22 . 34288 1 323 . 1 1 30 30 GLN C C 13 176.595 0.3 . 1 . . . . A 30 GLN C . 34288 1 324 . 1 1 30 30 GLN CA C 13 58.390 0.3 . 1 . . . . A 30 GLN CA . 34288 1 325 . 1 1 30 30 GLN CB C 13 27.375 0.3 . 1 . . . . A 30 GLN CB . 34288 1 326 . 1 1 30 30 GLN CG C 13 32.328 0.3 . 1 . . . . A 30 GLN CG . 34288 1 327 . 1 1 30 30 GLN NE2 N 15 111.672 0.3 . 1 . . . . A 30 GLN NE2 . 34288 1 328 . 1 1 31 31 ALA H H 1 8.090 0.020 . 1 . . . . A 31 ALA H . 34288 1 329 . 1 1 31 31 ALA HA H 1 3.748 0.020 . 1 . . . . A 31 ALA HA . 34288 1 330 . 1 1 31 31 ALA HB1 H 1 1.001 0.020 . 1 . . . . A 31 ALA HB1 . 34288 1 331 . 1 1 31 31 ALA HB2 H 1 1.001 0.020 . 1 . . . . A 31 ALA HB2 . 34288 1 332 . 1 1 31 31 ALA HB3 H 1 1.001 0.020 . 1 . . . . A 31 ALA HB3 . 34288 1 333 . 1 1 31 31 ALA C C 13 179.127 0.3 . 1 . . . . A 31 ALA C . 34288 1 334 . 1 1 31 31 ALA CA C 13 55.097 0.3 . 1 . . . . A 31 ALA CA . 34288 1 335 . 1 1 31 31 ALA CB C 13 18.705 0.3 . 1 . . . . A 31 ALA CB . 34288 1 336 . 1 1 31 31 ALA N N 15 119.237 0.3 . 1 . . . . A 31 ALA N . 34288 1 337 . 1 1 32 32 CYS H H 1 6.795 0.020 . 1 . . . . A 32 CYS H . 34288 1 338 . 1 1 32 32 CYS HA H 1 3.593 0.020 . 1 . . . . A 32 CYS HA . 34288 1 339 . 1 1 32 32 CYS HB2 H 1 2.754 0.020 . 2 . . . . A 32 CYS HB2 . 34288 1 340 . 1 1 32 32 CYS HB3 H 1 3.237 0.020 . 2 . . . . A 32 CYS HB3 . 34288 1 341 . 1 1 32 32 CYS C C 13 176.429 0.3 . 1 . . . . A 32 CYS C . 34288 1 342 . 1 1 32 32 CYS CA C 13 63.171 0.3 . 1 . . . . A 32 CYS CA . 34288 1 343 . 1 1 32 32 CYS CB C 13 32.152 0.3 . 1 . . . . A 32 CYS CB . 34288 1 344 . 1 1 32 32 CYS N N 15 112.303 0.3 . 1 . . . . A 32 CYS N . 34288 1 345 . 1 1 33 33 ALA H H 1 7.232 0.020 . 1 . . . . A 33 ALA H . 34288 1 346 . 1 1 33 33 ALA HA H 1 1.848 0.020 . 1 . . . . A 33 ALA HA . 34288 1 347 . 1 1 33 33 ALA HB1 H 1 0.858 0.020 . 1 . . . . A 33 ALA HB1 . 34288 1 348 . 1 1 33 33 ALA HB2 H 1 0.858 0.020 . 1 . . . . A 33 ALA HB2 . 34288 1 349 . 1 1 33 33 ALA HB3 H 1 0.858 0.020 . 1 . . . . A 33 ALA HB3 . 34288 1 350 . 1 1 33 33 ALA C C 13 177.625 0.3 . 1 . . . . A 33 ALA C . 34288 1 351 . 1 1 33 33 ALA CA C 13 54.345 0.3 . 1 . . . . A 33 ALA CA . 34288 1 352 . 1 1 33 33 ALA CB C 13 19.204 0.3 . 1 . . . . A 33 ALA CB . 34288 1 353 . 1 1 33 33 ALA N N 15 124.241 0.3 . 1 . . . . A 33 ALA N . 34288 1 354 . 1 1 34 34 GLU H H 1 7.446 0.020 . 1 . . . . A 34 GLU H . 34288 1 355 . 1 1 34 34 GLU HA H 1 3.878 0.020 . 1 . . . . A 34 GLU HA . 34288 1 356 . 1 1 34 34 GLU HB2 H 1 1.429 0.020 . 2 . . . . A 34 GLU HB2 . 34288 1 357 . 1 1 34 34 GLU HB3 H 1 1.960 0.020 . 2 . . . . A 34 GLU HB3 . 34288 1 358 . 1 1 34 34 GLU HG2 H 1 1.835 0.020 . 2 . . . . A 34 GLU HG2 . 34288 1 359 . 1 1 34 34 GLU HG3 H 1 2.069 0.020 . 2 . . . . A 34 GLU HG3 . 34288 1 360 . 1 1 34 34 GLU C C 13 175.121 0.3 . 1 . . . . A 34 GLU C . 34288 1 361 . 1 1 34 34 GLU CA C 13 55.337 0.3 . 1 . . . . A 34 GLU CA . 34288 1 362 . 1 1 34 34 GLU CB C 13 29.269 0.3 . 1 . . . . A 34 GLU CB . 34288 1 363 . 1 1 34 34 GLU CG C 13 36.858 0.3 . 1 . . . . A 34 GLU CG . 34288 1 364 . 1 1 34 34 GLU N N 15 111.734 0.3 . 1 . . . . A 34 GLU N . 34288 1 365 . 1 1 35 35 GLN H H 1 7.312 0.020 . 1 . . . . A 35 GLN H . 34288 1 366 . 1 1 35 35 GLN HA H 1 3.747 0.020 . 1 . . . . A 35 GLN HA . 34288 1 367 . 1 1 35 35 GLN HB2 H 1 2.159 0.020 . 2 . . . . A 35 GLN HB2 . 34288 1 368 . 1 1 35 35 GLN HB3 H 1 2.256 0.020 . 2 . . . . A 35 GLN HB3 . 34288 1 369 . 1 1 35 35 GLN HG2 H 1 2.134 0.020 . 2 . . . . A 35 GLN HG2 . 34288 1 370 . 1 1 35 35 GLN HG3 H 1 2.275 0.020 . 2 . . . . A 35 GLN HG3 . 34288 1 371 . 1 1 35 35 GLN HE21 H 1 7.561 0.020 . 1 . . . . A 35 GLN HE21 . 34288 1 372 . 1 1 35 35 GLN HE22 H 1 6.716 0.020 . 1 . . . . A 35 GLN HE22 . 34288 1 373 . 1 1 35 35 GLN C C 13 175.157 0.3 . 1 . . . . A 35 GLN C . 34288 1 374 . 1 1 35 35 GLN CA C 13 57.194 0.3 . 1 . . . . A 35 GLN CA . 34288 1 375 . 1 1 35 35 GLN CB C 13 25.079 0.3 . 1 . . . . A 35 GLN CB . 34288 1 376 . 1 1 35 35 GLN CG C 13 34.135 0.3 . 1 . . . . A 35 GLN CG . 34288 1 377 . 1 1 35 35 GLN N N 15 112.900 0.3 . 1 . . . . A 35 GLN N . 34288 1 378 . 1 1 35 35 GLN NE2 N 15 112.673 0.3 . 1 . . . . A 35 GLN NE2 . 34288 1 379 . 1 1 36 36 HIS H H 1 8.414 0.020 . 1 . . . . A 36 HIS H . 34288 1 380 . 1 1 36 36 HIS HA H 1 3.765 0.020 . 1 . . . . A 36 HIS HA . 34288 1 381 . 1 1 36 36 HIS HB2 H 1 2.723 0.020 . 2 . . . . A 36 HIS HB2 . 34288 1 382 . 1 1 36 36 HIS HB3 H 1 3.462 0.020 . 2 . . . . A 36 HIS HB3 . 34288 1 383 . 1 1 36 36 HIS HD1 H 1 13.272 0.020 . 1 . . . . A 36 HIS HD1 . 34288 1 384 . 1 1 36 36 HIS HD2 H 1 6.963 0.020 . 1 . . . . A 36 HIS HD2 . 34288 1 385 . 1 1 36 36 HIS HE1 H 1 7.420 0.020 . 1 . . . . A 36 HIS HE1 . 34288 1 386 . 1 1 36 36 HIS C C 13 173.675 0.3 . 1 . . . . A 36 HIS C . 34288 1 387 . 1 1 36 36 HIS CA C 13 56.651 0.3 . 1 . . . . A 36 HIS CA . 34288 1 388 . 1 1 36 36 HIS CB C 13 26.783 0.3 . 1 . . . . A 36 HIS CB . 34288 1 389 . 1 1 36 36 HIS CD2 C 13 128.642 0.3 . 1 . . . . A 36 HIS CD2 . 34288 1 390 . 1 1 36 36 HIS CE1 C 13 139.193 0.3 . 1 . . . . A 36 HIS CE1 . 34288 1 391 . 1 1 36 36 HIS N N 15 110.799 0.3 . 1 . . . . A 36 HIS N . 34288 1 392 . 1 1 36 36 HIS ND1 N 15 173.798 0.3 . 1 . . . . A 36 HIS ND1 . 34288 1 393 . 1 1 36 36 HIS NE2 N 15 225.384 0.3 . 1 . . . . A 36 HIS NE2 . 34288 1 394 . 1 1 37 37 PRO HA H 1 4.324 0.020 . 1 . . . . A 37 PRO HA . 34288 1 395 . 1 1 37 37 PRO HB2 H 1 1.883 0.020 . 2 . . . . A 37 PRO HB2 . 34288 1 396 . 1 1 37 37 PRO HB3 H 1 2.223 0.020 . 2 . . . . A 37 PRO HB3 . 34288 1 397 . 1 1 37 37 PRO HG2 H 1 1.959 0.020 . 1 . . . . A 37 PRO HG2 . 34288 1 398 . 1 1 37 37 PRO HG3 H 1 1.959 0.020 . 1 . . . . A 37 PRO HG3 . 34288 1 399 . 1 1 37 37 PRO HD2 H 1 3.489 0.020 . 1 . . . . A 37 PRO HD2 . 34288 1 400 . 1 1 37 37 PRO HD3 H 1 3.489 0.020 . 1 . . . . A 37 PRO HD3 . 34288 1 401 . 1 1 37 37 PRO CA C 13 65.197 0.3 . 1 . . . . A 37 PRO CA . 34288 1 402 . 1 1 37 37 PRO CB C 13 31.380 0.3 . 1 . . . . A 37 PRO CB . 34288 1 403 . 1 1 37 37 PRO CG C 13 27.180 0.3 . 1 . . . . A 37 PRO CG . 34288 1 404 . 1 1 37 37 PRO CD C 13 50.534 0.3 . 1 . . . . A 37 PRO CD . 34288 1 405 . 1 1 38 38 ASN HA H 1 4.839 0.020 . 1 . . . . A 38 ASN HA . 34288 1 406 . 1 1 38 38 ASN HB2 H 1 2.535 0.020 . 2 . . . . A 38 ASN HB2 . 34288 1 407 . 1 1 38 38 ASN HB3 H 1 2.895 0.020 . 2 . . . . A 38 ASN HB3 . 34288 1 408 . 1 1 38 38 ASN HD21 H 1 7.880 0.020 . 1 . . . . A 38 ASN HD21 . 34288 1 409 . 1 1 38 38 ASN HD22 H 1 6.970 0.020 . 1 . . . . A 38 ASN HD22 . 34288 1 410 . 1 1 38 38 ASN C C 13 175.914 0.3 . 1 . . . . A 38 ASN C . 34288 1 411 . 1 1 38 38 ASN CA C 13 52.625 0.3 . 1 . . . . A 38 ASN CA . 34288 1 412 . 1 1 38 38 ASN CB C 13 39.143 0.3 . 1 . . . . A 38 ASN CB . 34288 1 413 . 1 1 38 38 ASN ND2 N 15 115.758 0.3 . 1 . . . . A 38 ASN ND2 . 34288 1 414 . 1 1 39 39 GLY H H 1 8.113 0.020 . 1 . . . . A 39 GLY H . 34288 1 415 . 1 1 39 39 GLY HA2 H 1 3.750 0.020 . 2 . . . . A 39 GLY HA2 . 34288 1 416 . 1 1 39 39 GLY HA3 H 1 3.933 0.020 . 2 . . . . A 39 GLY HA3 . 34288 1 417 . 1 1 39 39 GLY C C 13 173.978 0.3 . 1 . . . . A 39 GLY C . 34288 1 418 . 1 1 39 39 GLY CA C 13 46.188 0.3 . 1 . . . . A 39 GLY CA . 34288 1 419 . 1 1 39 39 GLY N N 15 108.377 0.3 . 1 . . . . A 39 GLY N . 34288 1 420 . 1 1 40 40 GLU HA H 1 4.389 0.020 . 1 . . . . A 40 GLU HA . 34288 1 421 . 1 1 40 40 GLU HB2 H 1 1.818 0.020 . 2 . . . . A 40 GLU HB2 . 34288 1 422 . 1 1 40 40 GLU HB3 H 1 1.996 0.020 . 2 . . . . A 40 GLU HB3 . 34288 1 423 . 1 1 40 40 GLU HG2 H 1 2.206 0.020 . 2 . . . . A 40 GLU HG2 . 34288 1 424 . 1 1 40 40 GLU HG3 H 1 2.409 0.020 . 2 . . . . A 40 GLU HG3 . 34288 1 425 . 1 1 40 40 GLU CA C 13 54.582 0.3 . 1 . . . . A 40 GLU CA . 34288 1 426 . 1 1 40 40 GLU CB C 13 28.885 0.3 . 1 . . . . A 40 GLU CB . 34288 1 427 . 1 1 40 40 GLU CG C 13 35.740 0.3 . 1 . . . . A 40 GLU CG . 34288 1 428 . 1 1 41 41 PRO HA H 1 4.469 0.020 . 1 . . . . A 41 PRO HA . 34288 1 429 . 1 1 41 41 PRO HB2 H 1 2.232 0.020 . 1 . . . . A 41 PRO HB2 . 34288 1 430 . 1 1 41 41 PRO HB3 H 1 2.232 0.020 . 1 . . . . A 41 PRO HB3 . 34288 1 431 . 1 1 41 41 PRO HG2 H 1 1.813 0.020 . 2 . . . . A 41 PRO HG2 . 34288 1 432 . 1 1 41 41 PRO HG3 H 1 1.940 0.020 . 2 . . . . A 41 PRO HG3 . 34288 1 433 . 1 1 41 41 PRO HD2 H 1 3.589 0.020 . 2 . . . . A 41 PRO HD2 . 34288 1 434 . 1 1 41 41 PRO HD3 H 1 3.882 0.020 . 2 . . . . A 41 PRO HD3 . 34288 1 435 . 1 1 41 41 PRO C C 13 177.809 0.3 . 1 . . . . A 41 PRO C . 34288 1 436 . 1 1 41 41 PRO CA C 13 62.699 0.3 . 1 . . . . A 41 PRO CA . 34288 1 437 . 1 1 41 41 PRO CB C 13 32.417 0.3 . 1 . . . . A 41 PRO CB . 34288 1 438 . 1 1 41 41 PRO CG C 13 26.860 0.3 . 1 . . . . A 41 PRO CG . 34288 1 439 . 1 1 41 41 PRO CD C 13 50.501 0.3 . 1 . . . . A 41 PRO CD . 34288 1 440 . 1 1 42 42 CYS H H 1 9.701 0.020 . 1 . . . . A 42 CYS H . 34288 1 441 . 1 1 42 42 CYS HA H 1 4.922 0.020 . 1 . . . . A 42 CYS HA . 34288 1 442 . 1 1 42 42 CYS HB2 H 1 3.032 0.020 . 2 . . . . A 42 CYS HB2 . 34288 1 443 . 1 1 42 42 CYS HB3 H 1 3.776 0.020 . 2 . . . . A 42 CYS HB3 . 34288 1 444 . 1 1 42 42 CYS C C 13 172.498 0.3 . 1 . . . . A 42 CYS C . 34288 1 445 . 1 1 42 42 CYS CA C 13 56.968 0.3 . 1 . . . . A 42 CYS CA . 34288 1 446 . 1 1 42 42 CYS CB C 13 31.518 0.3 . 1 . . . . A 42 CYS CB . 34288 1 447 . 1 1 42 42 CYS N N 15 119.868 0.3 . 1 . . . . A 42 CYS N . 34288 1 448 . 1 1 43 43 PRO HA H 1 4.316 0.020 . 1 . . . . A 43 PRO HA . 34288 1 449 . 1 1 43 43 PRO HB2 H 1 2.246 0.020 . 2 . . . . A 43 PRO HB2 . 34288 1 450 . 1 1 43 43 PRO HB3 H 1 2.355 0.020 . 2 . . . . A 43 PRO HB3 . 34288 1 451 . 1 1 43 43 PRO HG2 H 1 2.019 0.020 . 2 . . . . A 43 PRO HG2 . 34288 1 452 . 1 1 43 43 PRO HG3 H 1 2.106 0.020 . 2 . . . . A 43 PRO HG3 . 34288 1 453 . 1 1 43 43 PRO HD2 H 1 4.160 0.020 . 2 . . . . A 43 PRO HD2 . 34288 1 454 . 1 1 43 43 PRO HD3 H 1 4.237 0.020 . 2 . . . . A 43 PRO HD3 . 34288 1 455 . 1 1 43 43 PRO C C 13 175.828 0.3 . 1 . . . . A 43 PRO C . 34288 1 456 . 1 1 43 43 PRO CA C 13 64.758 0.3 . 1 . . . . A 43 PRO CA . 34288 1 457 . 1 1 43 43 PRO CB C 13 31.815 0.3 . 1 . . . . A 43 PRO CB . 34288 1 458 . 1 1 43 43 PRO CG C 13 27.369 0.3 . 1 . . . . A 43 PRO CG . 34288 1 459 . 1 1 43 43 PRO CD C 13 51.621 0.3 . 1 . . . . A 43 PRO CD . 34288 1 460 . 1 1 44 44 ALA H H 1 7.483 0.020 . 1 . . . . A 44 ALA H . 34288 1 461 . 1 1 44 44 ALA HA H 1 4.714 0.020 . 1 . . . . A 44 ALA HA . 34288 1 462 . 1 1 44 44 ALA HB1 H 1 1.328 0.020 . 1 . . . . A 44 ALA HB1 . 34288 1 463 . 1 1 44 44 ALA HB2 H 1 1.328 0.020 . 1 . . . . A 44 ALA HB2 . 34288 1 464 . 1 1 44 44 ALA HB3 H 1 1.328 0.020 . 1 . . . . A 44 ALA HB3 . 34288 1 465 . 1 1 44 44 ALA C C 13 175.894 0.3 . 1 . . . . A 44 ALA C . 34288 1 466 . 1 1 44 44 ALA CA C 13 49.853 0.3 . 1 . . . . A 44 ALA CA . 34288 1 467 . 1 1 44 44 ALA CB C 13 19.780 0.3 . 1 . . . . A 44 ALA CB . 34288 1 468 . 1 1 44 44 ALA N N 15 125.566 0.3 . 1 . . . . A 44 ALA N . 34288 1 469 . 1 1 45 45 PRO HA H 1 4.331 0.020 . 1 . . . . A 45 PRO HA . 34288 1 470 . 1 1 45 45 PRO HB2 H 1 1.908 0.020 . 1 . . . . A 45 PRO HB2 . 34288 1 471 . 1 1 45 45 PRO HB3 H 1 1.908 0.020 . 1 . . . . A 45 PRO HB3 . 34288 1 472 . 1 1 45 45 PRO HG2 H 1 2.005 0.020 . 1 . . . . A 45 PRO HG2 . 34288 1 473 . 1 1 45 45 PRO HG3 H 1 2.005 0.020 . 1 . . . . A 45 PRO HG3 . 34288 1 474 . 1 1 45 45 PRO HD2 H 1 3.789 0.020 . 2 . . . . A 45 PRO HD2 . 34288 1 475 . 1 1 45 45 PRO HD3 H 1 4.060 0.020 . 2 . . . . A 45 PRO HD3 . 34288 1 476 . 1 1 45 45 PRO C C 13 176.830 0.3 . 1 . . . . A 45 PRO C . 34288 1 477 . 1 1 45 45 PRO CA C 13 64.293 0.3 . 1 . . . . A 45 PRO CA . 34288 1 478 . 1 1 45 45 PRO CB C 13 31.947 0.3 . 1 . . . . A 45 PRO CB . 34288 1 479 . 1 1 45 45 PRO CG C 13 27.346 0.3 . 1 . . . . A 45 PRO CG . 34288 1 480 . 1 1 45 45 PRO CD C 13 50.928 0.3 . 1 . . . . A 45 PRO CD . 34288 1 481 . 1 1 46 46 ASP H H 1 8.260 0.020 . 1 . . . . A 46 ASP H . 34288 1 482 . 1 1 46 46 ASP HA H 1 4.465 0.020 . 1 . . . . A 46 ASP HA . 34288 1 483 . 1 1 46 46 ASP HB2 H 1 2.675 0.020 . 1 . . . . A 46 ASP HB2 . 34288 1 484 . 1 1 46 46 ASP HB3 H 1 2.675 0.020 . 1 . . . . A 46 ASP HB3 . 34288 1 485 . 1 1 46 46 ASP C C 13 174.227 0.3 . 1 . . . . A 46 ASP C . 34288 1 486 . 1 1 46 46 ASP CA C 13 53.312 0.3 . 1 . . . . A 46 ASP CA . 34288 1 487 . 1 1 46 46 ASP CB C 13 40.357 0.3 . 1 . . . . A 46 ASP CB . 34288 1 488 . 1 1 46 46 ASP N N 15 114.410 0.3 . 1 . . . . A 46 ASP N . 34288 1 489 . 1 1 47 47 CYS H H 1 7.263 0.020 . 1 . . . . A 47 CYS H . 34288 1 490 . 1 1 47 47 CYS HA H 1 4.122 0.020 . 1 . . . . A 47 CYS HA . 34288 1 491 . 1 1 47 47 CYS HB2 H 1 2.633 0.020 . 2 . . . . A 47 CYS HB2 . 34288 1 492 . 1 1 47 47 CYS HB3 H 1 3.003 0.020 . 2 . . . . A 47 CYS HB3 . 34288 1 493 . 1 1 47 47 CYS C C 13 175.006 0.3 . 1 . . . . A 47 CYS C . 34288 1 494 . 1 1 47 47 CYS CA C 13 60.265 0.3 . 1 . . . . A 47 CYS CA . 34288 1 495 . 1 1 47 47 CYS CB C 13 31.048 0.3 . 1 . . . . A 47 CYS CB . 34288 1 496 . 1 1 47 47 CYS N N 15 121.888 0.3 . 1 . . . . A 47 CYS N . 34288 1 497 . 1 1 48 48 HIS HA H 1 5.257 0.020 . 1 . . . . A 48 HIS HA . 34288 1 498 . 1 1 48 48 HIS HB2 H 1 3.120 0.020 . 1 . . . . A 48 HIS HB2 . 34288 1 499 . 1 1 48 48 HIS HB3 H 1 3.120 0.020 . 1 . . . . A 48 HIS HB3 . 34288 1 500 . 1 1 48 48 HIS HD2 H 1 6.987 0.020 . 1 . . . . A 48 HIS HD2 . 34288 1 501 . 1 1 48 48 HIS HE1 H 1 8.129 0.020 . 1 . . . . A 48 HIS HE1 . 34288 1 502 . 1 1 48 48 HIS C C 13 176.638 0.3 . 1 . . . . A 48 HIS C . 34288 1 503 . 1 1 48 48 HIS CA C 13 54.634 0.3 . 1 . . . . A 48 HIS CA . 34288 1 504 . 1 1 48 48 HIS CB C 13 27.572 0.3 . 1 . . . . A 48 HIS CB . 34288 1 505 . 1 1 48 48 HIS CD2 C 13 121.015 0.3 . 1 . . . . A 48 HIS CD2 . 34288 1 506 . 1 1 48 48 HIS CE1 C 13 137.407 0.3 . 1 . . . . A 48 HIS CE1 . 34288 1 507 . 1 1 48 48 HIS ND1 N 15 191.628 0.3 . 1 . . . . A 48 HIS ND1 . 34288 1 508 . 1 1 48 48 HIS NE2 N 15 181.908 0.3 . 1 . . . . A 48 HIS NE2 . 34288 1 509 . 1 1 49 49 CYS H H 1 7.989 0.020 . 1 . . . . A 49 CYS H . 34288 1 510 . 1 1 49 49 CYS HA H 1 4.255 0.020 . 1 . . . . A 49 CYS HA . 34288 1 511 . 1 1 49 49 CYS HB2 H 1 2.897 0.020 . 2 . . . . A 49 CYS HB2 . 34288 1 512 . 1 1 49 49 CYS HB3 H 1 3.045 0.020 . 2 . . . . A 49 CYS HB3 . 34288 1 513 . 1 1 49 49 CYS C C 13 173.265 0.3 . 1 . . . . A 49 CYS C . 34288 1 514 . 1 1 49 49 CYS CA C 13 59.917 0.3 . 1 . . . . A 49 CYS CA . 34288 1 515 . 1 1 49 49 CYS CB C 13 31.022 0.3 . 1 . . . . A 49 CYS CB . 34288 1 516 . 1 1 49 49 CYS N N 15 118.504 0.3 . 1 . . . . A 49 CYS N . 34288 1 517 . 1 1 50 50 GLU H H 1 9.974 0.020 . 1 . . . . A 50 GLU H . 34288 1 518 . 1 1 50 50 GLU HA H 1 3.173 0.020 . 1 . . . . A 50 GLU HA . 34288 1 519 . 1 1 50 50 GLU HB2 H 1 1.285 0.020 . 2 . . . . A 50 GLU HB2 . 34288 1 520 . 1 1 50 50 GLU HB3 H 1 1.331 0.020 . 2 . . . . A 50 GLU HB3 . 34288 1 521 . 1 1 50 50 GLU HG2 H 1 1.843 0.020 . 2 . . . . A 50 GLU HG2 . 34288 1 522 . 1 1 50 50 GLU HG3 H 1 2.189 0.020 . 2 . . . . A 50 GLU HG3 . 34288 1 523 . 1 1 50 50 GLU C C 13 175.475 0.3 . 1 . . . . A 50 GLU C . 34288 1 524 . 1 1 50 50 GLU CA C 13 56.146 0.3 . 1 . . . . A 50 GLU CA . 34288 1 525 . 1 1 50 50 GLU CB C 13 28.674 0.3 . 1 . . . . A 50 GLU CB . 34288 1 526 . 1 1 50 50 GLU CG C 13 34.773 0.3 . 1 . . . . A 50 GLU CG . 34288 1 527 . 1 1 50 50 GLU N N 15 125.805 0.3 . 1 . . . . A 50 GLU N . 34288 1 528 . 1 1 51 51 ARG H H 1 7.625 0.020 . 1 . . . . A 51 ARG H . 34288 1 529 . 1 1 51 51 ARG HA H 1 4.314 0.020 . 1 . . . . A 51 ARG HA . 34288 1 530 . 1 1 51 51 ARG HB2 H 1 1.814 0.020 . 1 . . . . A 51 ARG HB2 . 34288 1 531 . 1 1 51 51 ARG HB3 H 1 1.814 0.020 . 1 . . . . A 51 ARG HB3 . 34288 1 532 . 1 1 51 51 ARG HG2 H 1 1.552 0.020 . 1 . . . . A 51 ARG HG2 . 34288 1 533 . 1 1 51 51 ARG HG3 H 1 1.552 0.020 . 1 . . . . A 51 ARG HG3 . 34288 1 534 . 1 1 51 51 ARG HD2 H 1 3.120 0.020 . 1 . . . . A 51 ARG HD2 . 34288 1 535 . 1 1 51 51 ARG HD3 H 1 3.120 0.020 . 1 . . . . A 51 ARG HD3 . 34288 1 536 . 1 1 51 51 ARG C C 13 174.920 0.3 . 1 . . . . A 51 ARG C . 34288 1 537 . 1 1 51 51 ARG CA C 13 55.931 0.3 . 1 . . . . A 51 ARG CA . 34288 1 538 . 1 1 51 51 ARG CB C 13 30.751 0.3 . 1 . . . . A 51 ARG CB . 34288 1 539 . 1 1 51 51 ARG CG C 13 27.018 0.3 . 1 . . . . A 51 ARG CG . 34288 1 540 . 1 1 51 51 ARG CD C 13 43.583 0.3 . 1 . . . . A 51 ARG CD . 34288 1 541 . 1 1 51 51 ARG N N 15 121.900 0.3 . 1 . . . . A 51 ARG N . 34288 1 542 . 1 1 52 52 SER H H 1 7.803 0.020 . 1 . . . . A 52 SER H . 34288 1 543 . 1 1 52 52 SER HA H 1 4.298 0.020 . 1 . . . . A 52 SER HA . 34288 1 544 . 1 1 52 52 SER HB2 H 1 3.793 0.020 . 1 . . . . A 52 SER HB2 . 34288 1 545 . 1 1 52 52 SER HB3 H 1 3.793 0.020 . 1 . . . . A 52 SER HB3 . 34288 1 546 . 1 1 52 52 SER C C 13 178.945 0.3 . 1 . . . . A 52 SER C . 34288 1 547 . 1 1 52 52 SER CA C 13 59.901 0.3 . 1 . . . . A 52 SER CA . 34288 1 548 . 1 1 52 52 SER CB C 13 64.842 0.3 . 1 . . . . A 52 SER CB . 34288 1 549 . 1 1 52 52 SER N N 15 122.289 0.3 . 1 . . . . A 52 SER N . 34288 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 34288 _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.Experiment_ID 10 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 H #INAME 2 HC #INAME 3 C #SPECTRUM C13NOESY H HC C 1 4.925 7.425 139.247 3 U 1.949E+05 0.000E+00 e 0 637 757 758 #QU 0.843 #SUP 0.84 2 4.462 7.419 139.191 3 U 2.905E+05 0.000E+00 e 0 499 757 758 #QU 0.779 #SUP 0.78 3 3.773 7.421 139.181 4 U 4.774E+05 0.000E+00 e 0 0 0 0 4 2.254 7.423 139.171 4 U 2.535E+05 0.000E+00 e 0 0 0 0 5 9.692 7.416 139.150 3 U 4.352E+05 0.000E+00 e 0 99 757 758 #QU 0.872 #SUP 0.87 6 6.966 7.418 139.135 3 U 5.816E+04 0.000E+00 e 0 749 757 758 #QU 0.998 #SUP 1.00 7 3.032 7.419 139.150 3 U 1.035E+06 0.000E+00 e 0 635 757 758 #QU 0.467 #SUP 0.47 8 0.992 7.418 139.150 4 U 7.297E+05 0.000E+00 e 0 0 0 0 9 4.747 7.783 138.880 4 U 2.600E+05 0.000E+00 e 0 0 0 0 10 1.831 7.775 138.844 4 U 1.079E+05 0.000E+00 e 0 0 0 0 11 4.558 7.780 138.789 4 U 6.539E+04 0.000E+00 e 0 0 0 0 12 7.021 7.762 138.661 3 U 1.061E+05 0.000E+00 e 0 747 763 764 #QU 0.432 #SUP 0.43 13 4.097 7.768 138.386 4 U 2.342E+05 0.000E+00 e 0 0 0 0 14 3.170 7.761 138.396 4 U 1.108E+05 0.000E+00 e 0 0 0 0 15 1.360 7.757 138.254 4 U 7.398E+04 0.000E+00 e 0 0 0 0 16 6.963 8.148 137.510 3 U 6.197E+04 0.000E+00 e 0 750 788 789 #QU 0.782 #SUP 0.78 17 6.976 8.170 137.066 3 U 7.552E+04 0.000E+00 e 0 750 788 789 #QU 0.525 #SUP 0.52 18 3.102 8.157 137.138 3 U 6.582E+04 0.000E+00 e 0 517 788 789 #QU 0.788 #SUP 0.79 19 9.544 7.224 133.853 3 U 1.030E+05 0.000E+00 e 0 91 745 746 #QU 0.931 #SUP 0.93 20 5.820 7.214 133.820 3 U 2.908E+05 0.000E+00 e 0 469 745 746 #QU 0.972 #SUP 0.97 21 3.034 7.212 133.790 3 U 9.415E+05 0.000E+00 e 0 618 745 746 #QU 0.824 #SUP 0.82 22 1.840 7.211 133.815 3 U 2.443E+05 0.000E+00 e 0 483 745 746 #QU 0.957 #SUP 0.96 23 8.604 7.212 133.667 3 U 5.822E+05 0.000E+00 e 0 278 745 746 #QU 0.946 #SUP 0.95 24 6.868 7.213 133.744 3 U 1.715E+06 0.000E+00 e 0 751 745 746 #QU 0.999 #SUP 1.00 25 7.421 7.209 133.688 4 U 1.191E+05 0.000E+00 e 0 0 0 0 26 0.852 7.211 133.713 3 U 4.194E+05 0.000E+00 e 0 484 745 746 #QU 0.942 #SUP 0.94 27 3.865 7.217 133.576 3 U 4.961E+04 0.000E+00 e 0 414 745 746 #QU 0.761 #SUP 0.76 28 0.853 7.215 133.504 3 U 4.948E+05 0.000E+00 e 0 484 745 746 #QU 0.766 #SUP 0.77 29 2.836 7.239 131.950 3 U 1.192E+05 0.000E+00 e 0 450 753 781 #QU 0.797 #SUP 0.80 30 2.834 7.248 131.695 3 U 7.803E+04 0.000E+00 e 0 450 753 781 #QU 1.000 #SUP 1.00 31 2.664 7.248 131.711 3 U 1.564E+05 0.000E+00 e 0 449 753 781 #QU 0.992 #SUP 0.99 32 4.565 7.106 131.690 3 U 8.724E+04 0.000E+00 e 0 448 752 780 #QU 0.850 #SUP 0.85 33 3.005 7.087 131.685 3 U 6.200E+04 0.000E+00 e 0 530 752 780 #QU 0.422 #SUP 0.42 34 7.090 7.250 131.649 4 U 6.853E+06 0.000E+00 e 0 0 0 0 35 0.874 7.252 131.604 3 U 2.290E+05 0.000E+00 e 0 484 753 781 #QU 0.624 #SUP 0.62 36 1.506 7.103 131.578 3 U 7.765E+04 0.000E+00 e 0 680 752 780 #QU 0.931 #SUP 0.93 37 2.828 7.095 131.563 3 U 2.493E+05 0.000E+00 e 0 450 752 780 #QU 0.944 #SUP 0.94 38 1.522 7.244 131.537 3 U 1.204E+05 0.000E+00 e 0 859 753 781 #QU 0.594 #SUP 0.59 39 8.314 7.103 131.492 3 U 7.653E+04 0.000E+00 e 0 270 752 780 #QU 0.992 #SUP 0.99 40 3.024 7.103 131.497 4 U 5.594E+04 0.000E+00 e 0 0 0 0 41 7.243 7.096 131.476 4 U 7.616E+06 0.000E+00 e 0 0 0 0 42 4.824 7.098 131.502 4 U 9.015E+04 0.000E+00 e 0 0 0 0 43 2.674 7.098 131.548 3 U 3.529E+05 0.000E+00 e 0 449 752 780 #QU 0.994 #SUP 0.99 44 0.847 7.099 131.527 4 U 3.109E+05 0.000E+00 e 0 0 0 0 45 3.993 7.106 131.430 4 U 9.544E+04 0.000E+00 e 0 0 0 0 46 2.881 7.302 129.815 3 U 8.064E+04 0.000E+00 e 0 473 782 783 #QU 0.726 #SUP 0.73 47 1.613 7.316 129.700 3 U 5.160E+04 0.000E+00 e 0 855 782 783 #QU 0.876 #SUP 0.88 48 0.758 7.316 129.688 4 U 5.856E+04 0.000E+00 e 0 0 0 0 49 4.464 7.309 129.667 3 U 7.519E+04 0.000E+00 e 0 443 782 783 #QU 0.665 #SUP 0.66 50 8.308 7.306 129.683 3 U 7.391E+04 0.000E+00 e 0 270 782 783 #QU 0.991 #SUP 0.99 51 2.732 6.979 129.079 3 U 6.979E+04 0.000E+00 e 0 632 749 777 #QU 0.832 #SUP 0.83 52 1.866 6.971 129.081 4 U 8.538E+04 0.000E+00 e 0 0 0 0 #QU 0.012 53 3.746 6.963 128.944 3 U 3.888E+05 0.000E+00 e 0 488 749 777 #QU 0.491 #SUP 0.49 54 3.455 6.964 128.964 3 U 2.172E+05 0.000E+00 e 0 633 749 777 #QU 0.761 #SUP 0.76 55 2.736 6.991 128.765 3 U 6.427E+04 0.000E+00 e 0 632 749 777 #QU 0.433 #SUP 0.43 56 3.130 6.962 128.709 4 U 1.041E+05 0.000E+00 e 0 0 0 0 57 2.742 6.964 128.577 3 U 5.665E+04 0.000E+00 e 0 632 749 777 #QU 0.458 #SUP 0.46 58 5.243 6.988 121.509 3 U 5.760E+04 0.000E+00 e 0 519 750 778 #QU 0.769 #SUP 0.77 59 3.119 6.986 121.514 3 U 5.506E+05 0.000E+00 e 0 517 750 778 #QU 0.956 #SUP 0.96 60 3.116 6.985 120.444 3 U 4.905E+05 0.000E+00 e 0 619 748 776 #QU 0.571 #SUP 0.57 61 4.722 6.979 120.288 3 U 1.036E+05 0.000E+00 e 0 617 748 776 #QU 0.920 #SUP 0.92 62 7.789 6.969 120.281 3 U 5.537E+04 0.000E+00 e 0 790 748 776 #QU 0.978 #SUP 0.98 63 0.867 6.966 120.240 3 U 1.334E+05 0.000E+00 e 0 484 748 776 #QU 0.758 #SUP 0.76 64 4.711 6.968 120.148 3 U 1.069E+05 0.000E+00 e 0 617 748 776 #QU 0.613 #SUP 0.61 65 3.105 6.968 120.179 3 U 3.897E+05 0.000E+00 e 0 619 748 776 #QU 0.746 #SUP 0.75 66 3.277 7.043 119.639 3 U 1.337E+05 0.000E+00 e 0 639 747 775 #QU 0.954 #SUP 0.95 67 4.790 7.037 119.644 4 U 1.232E+05 0.000E+00 e 0 0 0 0 68 7.754 7.049 119.573 3 U 5.294E+04 0.000E+00 e 0 763 747 775 #QU 0.991 #SUP 0.99 69 4.102 7.051 119.598 4 U 6.300E+04 0.000E+00 e 0 0 0 0 70 4.849 7.044 119.562 3 U 1.041E+05 0.000E+00 e 0 640 747 775 #QU 0.916 #SUP 0.92 71 3.127 7.043 119.547 3 U 2.368E+05 0.000E+00 e 0 638 747 775 #QU 0.834 #SUP 0.83 72 1.695 7.037 119.573 4 U 8.010E+04 0.000E+00 e 0 0 0 0 73 4.044 7.044 119.343 4 U 7.297E+04 0.000E+00 e 0 0 0 0 #QU 0.149 74 8.597 6.867 118.584 3 U 9.489E+04 0.000E+00 e 0 278 751 779 #QU 0.987 #SUP 0.99 75 1.956 6.867 118.594 3 U 3.444E+05 0.000E+00 e 0 465 751 779 #QU 0.836 #SUP 0.84 76 2.300 6.854 118.620 4 U 6.027E+04 0.000E+00 e 0 0 0 0 77 7.194 6.867 118.457 3 U 1.478E+06 0.000E+00 e 0 745 751 779 #QU 0.761 #SUP 0.76 78 5.077 6.867 118.411 3 U 2.324E+05 0.000E+00 e 0 628 751 779 #QU 0.970 #SUP 0.97 79 3.112 6.867 118.523 3 U 3.581E+05 0.000E+00 e 0 619 751 779 #QU 0.927 #SUP 0.93 80 1.848 6.869 118.467 3 U 3.629E+05 0.000E+00 e 0 464 751 779 #VC 0.47368 #QU 0.841 #SUP 0.99 483 751 779 #VC 0.52632 #QU 0.913 #SUP 0.99 81 2.136 6.864 118.337 3 U 1.085E+05 0.000E+00 e 0 533 751 779 #QU 0.926 #SUP 0.93 ; 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 . . 11.0332 ppm . . . 4.707 . . 34288 1 2 . . N 15 N . . 29.9996 ppm . . . 116.5 . . 34288 1 3 . . H 1 HN . . 13.9767 ppm . . . 4.707 . . 34288 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 34288 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 11 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 H #INAME 2 HC #INAME 3 C #SPECTRUM C13NOESY H HC C 1 7.456 4.355 64.984 3 U 2.512E+05 0.000E+00 e 0 60 417 416 #VC 0.39802 #QU 0.656 #SUP 1.00 7 505 502 #VC 0.60198 #QU 0.992 #SUP 1.00 2 2.378 4.357 65.020 3 U 1.823E+06 0.000E+00 e 0 418 417 416 #VC 0.41796 #QU 0.677 #SUP 0.98 506 505 502 #VC 0.58204 #QU 0.943 #SUP 0.98 3 4.154 4.351 65.156 3 U 1.840E+05 0.000E+00 e 0 868 505 502 #QU 0.933 #SUP 0.93 4 1.324 4.346 64.964 3 U 5.252E+04 0.000E+00 e 0 705 505 502 #QU 0.979 #SUP 0.98 5 7.229 4.131 65.060 3 U 5.881E+04 0.000E+00 e 0 20 687 27 #QU 0.615 #SUP 0.61 6 8.066 4.117 64.916 3 U 2.207E+04 0.000E+00 e 0 132 687 27 #QU 0.868 #SUP 0.87 7 3.770 4.117 65.005 4 U 3.613E+05 0.000E+00 e 0 0 0 0 8 8.075 3.984 65.085 3 U 1.065E+05 0.000E+00 e 0 132 686 27 #QU 0.757 #SUP 0.76 9 0.991 3.972 65.080 3 U 7.466E+04 0.000E+00 e 0 854 686 27 #QU 0.752 #SUP 0.75 10 3.793 3.971 64.999 4 U 2.554E+05 0.000E+00 e 0 0 0 0 #QU 0.096 11 4.147 4.346 64.933 3 U 1.746E+05 0.000E+00 e 0 868 505 502 #QU 0.864 #SUP 0.86 12 2.003 4.354 64.761 3 U 7.971E+05 0.000E+00 e 0 420 417 416 #QU 0.934 #SUP 0.93 13 8.553 4.093 64.686 3 U 9.738E+04 0.000E+00 e 0 78 434 436 #QU 0.916 #SUP 0.92 14 8.140 4.085 64.736 3 U 3.204E+04 0.000E+00 e 0 142 434 436 #QU 0.977 #SUP 0.98 15 4.282 3.979 64.923 3 U 5.813E+05 0.000E+00 e 0 685 686 27 #QU 0.936 #SUP 0.94 16 4.111 3.981 64.903 3 U 2.301E+06 0.000E+00 e 0 687 686 27 #QU 0.961 #SUP 0.96 17 7.201 3.969 64.923 3 U 5.389E+04 0.000E+00 e 0 20 686 27 #QU 0.907 #SUP 0.91 18 2.214 3.969 64.938 4 U 9.071E+04 0.000E+00 e 0 0 0 0 19 2.042 3.970 64.938 4 U 4.575E+04 0.000E+00 e 0 0 0 0 20 1.840 3.784 64.862 4 U 4.815E+04 0.000E+00 e 0 0 0 0 #QU 0.007 21 7.254 4.357 64.428 3 U 2.601E+04 0.000E+00 e 0 167 508 507 #QU 0.820 #SUP 0.82 22 4.465 4.336 64.594 4 U 7.757E+05 0.000E+00 e 0 0 0 0 23 3.779 4.336 64.644 3 U 1.165E+05 0.000E+00 e 0 660 417 416 #VC 0.41112 #QU 0.961 #SUP 1.00 634 719 723 #VC 0.20828 #QU 0.481 #SUP 1.00 711 508 507 #VC 0.38060 #QU 0.890 #SUP 1.00 24 1.341 4.343 64.463 3 U 2.939E+04 0.000E+00 e 0 705 508 507 #QU 0.841 #SUP 0.84 25 4.743 4.325 64.559 4 U 1.840E+05 0.000E+00 e 0 0 0 0 #QU 0.011 26 1.902 4.328 64.443 3 U 1.024E+06 0.000E+00 e 0 726 719 723 #VC 0.43854 #QU 0.663 #SUP 0.95 866 508 507 #VC 0.56146 #QU 0.849 #SUP 0.95 27 8.102 4.317 64.619 4 U 5.538E+04 0.000E+00 e 0 0 0 0 #QU 0.028 28 3.479 4.317 64.659 3 U 1.640E+05 0.000E+00 e 0 869 719 723 #QU 0.763 #SUP 0.76 29 2.300 4.089 64.674 3 U 1.152E+06 0.000E+00 e 0 435 434 436 #QU 0.974 #SUP 0.97 30 1.952 4.089 64.664 3 U 1.004E+06 0.000E+00 e 0 439 434 436 #VC 0.55892 #QU 0.974 #SUP 0.99 446 434 436 #VC 0.44108 #QU 0.554 #SUP 0.99 31 0.835 4.088 64.659 3 U 6.873E+05 0.000E+00 e 0 652 434 436 #QU 0.552 #SUP 0.55 32 7.796 3.790 64.574 3 U 1.819E+05 0.000E+00 e 0 190 715 196 #QU 0.857 #SUP 0.86 33 4.063 4.348 64.260 3 U 1.042E+05 0.000E+00 e 0 712 508 507 #QU 0.919 #SUP 0.92 34 2.291 4.336 64.346 4 U 1.430E+06 0.000E+00 e 0 0 0 0 35 8.261 4.332 64.235 3 U 2.589E+05 0.000E+00 e 0 63 508 507 #QU 0.874 #SUP 0.87 36 6.968 3.591 63.044 3 U 4.839E+04 0.000E+00 e 0 749 482 58 #QU 0.442 #SUP 0.44 37 0.991 3.596 63.161 3 U 8.304E+04 0.000E+00 e 0 854 482 58 #QU 0.911 #SUP 0.91 38 8.408 3.596 62.923 3 U 1.109E+05 0.000E+00 e 0 28 482 58 #QU 0.692 #SUP 0.69 39 7.415 3.600 63.034 3 U 4.492E+04 0.000E+00 e 0 36 482 58 #QU 0.641 #SUP 0.64 40 7.264 3.598 62.963 4 U 9.991E+04 0.000E+00 e 0 0 0 0 41 6.789 3.596 62.933 3 U 2.575E+05 0.000E+00 e 0 52 482 58 #QU 0.997 #SUP 1.00 42 3.230 3.596 62.958 3 U 4.404E+05 0.000E+00 e 0 480 482 58 #QU 0.966 #SUP 0.97 43 2.756 3.597 62.953 3 U 2.592E+05 0.000E+00 e 0 481 482 58 #QU 0.955 #SUP 0.95 44 7.423 4.472 62.518 4 U 9.837E+04 0.000E+00 e 0 0 0 0 45 9.695 4.470 62.482 3 U 7.637E+05 0.000E+00 e 0 99 499 496 #QU 0.940 #SUP 0.94 46 2.223 4.471 62.492 3 U 1.361E+06 0.000E+00 e 0 500 499 496 #QU 0.983 #SUP 0.98 47 8.562 3.990 62.072 3 U 1.032E+06 0.000E+00 e 0 213 625 227 #QU 0.984 #SUP 0.98 48 3.194 3.990 62.067 3 U 5.490E+05 0.000E+00 e 0 624 625 227 #QU 0.997 #SUP 1.00 49 2.754 3.991 62.067 3 U 2.797E+05 0.000E+00 e 0 623 625 227 #QU 0.988 #SUP 0.99 50 7.348 3.924 62.022 3 U 2.501E+05 0.000E+00 e 0 159 447 165 #QU 0.993 #SUP 0.99 51 2.669 3.928 62.128 4 U 5.922E+04 0.000E+00 e 0 0 0 0 52 8.319 3.922 62.042 3 U 1.181E+06 0.000E+00 e 0 270 447 165 #QU 0.954 #SUP 0.95 53 1.934 3.922 62.143 3 U 5.860E+05 0.000E+00 e 0 446 447 165 #QU 0.997 #SUP 1.00 54 0.843 3.923 62.027 3 U 7.066E+05 0.000E+00 e 0 684 447 165 #QU 0.600 #SUP 0.60 55 1.688 3.953 61.515 3 U 3.139E+05 0.000E+00 e 0 433 432 212 #QU 0.971 #SUP 0.97 56 8.746 3.951 61.485 3 U 1.192E+06 0.000E+00 e 0 285 432 212 #QU 0.997 #SUP 1.00 57 4.825 3.945 61.505 3 U 1.427E+05 0.000E+00 e 0 471 432 212 #QU 0.723 #SUP 0.72 58 0.680 3.948 61.641 3 U 6.696E+05 0.000E+00 e 0 665 432 212 #QU 0.941 #SUP 0.94 59 0.492 3.950 61.505 3 U 5.477E+05 0.000E+00 e 0 664 432 212 #QU 0.999 #SUP 1.00 60 3.027 3.815 60.834 3 U 4.198E+05 0.000E+00 e 0 411 410 235 #QU 0.986 #SUP 0.99 61 8.583 3.817 60.851 3 U 7.399E+04 0.000E+00 e 0 278 410 235 #QU 0.839 #SUP 0.84 62 2.867 3.817 60.841 3 U 5.082E+05 0.000E+00 e 0 412 410 235 #QU 0.995 #SUP 1.00 63 1.207 3.816 60.773 3 U 3.972E+04 0.000E+00 e 0 467 410 235 #QU 0.996 #SUP 1.00 64 0.687 3.820 60.761 3 U 1.262E+05 0.000E+00 e 0 665 410 235 #QU 0.988 #SUP 0.99 65 0.489 3.817 60.771 3 U 5.515E+05 0.000E+00 e 0 664 410 235 #QU 0.981 #SUP 0.98 66 9.542 3.810 60.831 3 U 8.048E+04 0.000E+00 e 0 91 410 235 #QU 0.984 #SUP 0.98 67 8.359 3.815 60.710 3 U 1.368E+06 0.000E+00 e 0 229 410 235 #VC 0.39075 #QU 0.625 #SUP 0.96 71 410 235 #VC 0.60925 #QU 0.886 #SUP 0.96 68 5.801 3.813 60.720 3 U 4.337E+05 0.000E+00 e 0 469 410 235 #QU 0.927 #SUP 0.93 69 7.248 4.122 60.128 3 U 1.543E+05 0.000E+00 e 0 167 620 173 #QU 0.984 #SUP 0.98 70 3.013 4.124 60.153 3 U 2.026E+05 0.000E+00 e 0 622 620 173 #QU 0.984 #SUP 0.98 71 2.633 4.119 60.259 3 U 4.852E+05 0.000E+00 e 0 621 620 173 #QU 0.979 #SUP 0.98 72 9.980 4.263 59.925 3 U 1.305E+05 0.000E+00 e 0 107 520 130 #QU 0.926 #SUP 0.93 73 4.465 4.260 59.885 4 U 9.908E+04 0.000E+00 e 0 0 0 0 74 2.875 4.262 59.824 3 U 1.285E+06 0.000E+00 e 0 522 520 130 #QU 0.778 #SUP 0.78 75 7.979 4.263 59.737 3 U 3.305E+05 0.000E+00 e 0 124 520 130 #QU 0.990 #SUP 0.99 76 7.628 4.264 59.737 3 U 1.616E+05 0.000E+00 e 0 175 520 130 #QU 0.934 #SUP 0.93 77 3.045 4.262 59.742 3 U 1.062E+06 0.000E+00 e 0 521 520 130 #QU 0.982 #SUP 0.98 78 7.826 4.056 58.437 3 U 1.538E+05 0.000E+00 e 0 198 631 204 #QU 0.900 #SUP 0.90 79 3.289 4.056 58.407 3 U 3.116E+05 0.000E+00 e 0 629 631 204 #QU 0.937 #SUP 0.94 80 3.047 4.051 58.402 3 U 2.675E+05 0.000E+00 e 0 521 631 204 #QU 0.955 #SUP 0.96 81 2.890 4.053 58.437 3 U 5.581E+05 0.000E+00 e 0 522 631 204 #QU 0.548 #SUP 0.55 82 4.736 4.047 58.383 4 U 6.283E+04 0.000E+00 e 0 0 0 0 83 9.530 4.846 58.269 3 U 2.858E+05 0.000E+00 e 0 91 471 97 #QU 0.983 #SUP 0.98 84 4.606 4.848 58.209 4 U 4.311E+05 0.000E+00 e 0 0 0 0 85 3.929 4.848 58.385 3 U 2.997E+05 0.000E+00 e 0 432 471 97 #QU 0.697 #SUP 0.70 86 3.799 4.847 58.244 3 U 9.811E+05 0.000E+00 e 0 472 471 97 #QU 0.993 #SUP 0.99 87 2.844 4.847 58.184 3 U 8.221E+05 0.000E+00 e 0 470 471 97 #QU 0.996 #SUP 1.00 88 0.501 4.848 58.294 3 U 5.025E+05 0.000E+00 e 0 664 471 97 #QU 0.975 #SUP 0.97 89 8.641 4.842 58.150 3 U 2.672E+04 0.000E+00 e 0 86 471 97 #QU 0.970 #SUP 0.97 90 8.334 4.050 58.133 4 U 5.658E+04 0.000E+00 e 0 0 0 0 91 3.493 4.047 58.375 3 U 1.396E+05 0.000E+00 e 0 630 631 204 #QU 0.699 #SUP 0.70 92 8.064 2.870 58.257 3 U 4.593E+04 0.000E+00 e 0 132 473 476 #QU 0.873 #SUP 0.87 93 1.883 2.870 58.219 3 U 5.840E+05 0.000E+00 e 0 561 473 476 #QU 0.946 #SUP 0.95 94 1.488 2.870 58.194 3 U 6.310E+05 0.000E+00 e 0 859 473 476 #QU 0.988 #SUP 0.99 95 0.852 2.870 58.179 3 U 6.476E+05 0.000E+00 e 0 484 473 476 #QU 0.721 #SUP 0.72 96 7.244 2.866 58.163 3 U 1.618E+05 0.000E+00 e 0 753 473 476 #VC 0.49730 #QU 0.930 #SUP 0.99 182 473 476 #VC 0.50270 #QU 0.891 #SUP 0.99 97 6.851 5.076 57.309 3 U 1.716E+05 0.000E+00 e 0 751 628 283 #QU 0.866 #SUP 0.87 98 4.161 4.741 57.545 3 U 5.330E+05 0.000E+00 e 0 455 617 122 #QU 0.957 #SUP 0.96 99 3.023 4.732 57.368 3 U 3.633E+05 0.000E+00 e 0 618 617 122 #QU 0.993 #SUP 0.99 100 9.008 4.551 57.348 3 U 3.970E+04 0.000E+00 e 0 113 448 276 #QU 0.863 #SUP 0.86 101 8.537 4.554 57.328 3 U 1.911E+05 0.000E+00 e 0 254 448 276 #QU 0.987 #SUP 0.99 102 8.333 4.556 57.353 3 U 1.978E+05 0.000E+00 e 0 270 448 276 #QU 0.978 #SUP 0.98 103 3.649 5.079 57.110 3 U 2.056E+05 0.000E+00 e 0 627 628 283 #QU 0.976 #SUP 0.98 104 2.100 5.082 57.165 4 U 1.229E+05 0.000E+00 e 0 0 0 0 105 8.590 5.076 57.135 3 U 2.335E+05 0.000E+00 e 0 278 628 283 #QU 0.987 #SUP 0.99 106 7.428 5.071 57.039 3 U 5.317E+04 0.000E+00 e 0 60 628 283 #QU 0.446 #SUP 0.45 107 3.125 5.077 57.145 3 U 4.908E+05 0.000E+00 e 0 626 628 283 #QU 0.970 #SUP 0.97 108 7.206 5.063 57.241 3 U 3.765E+04 0.000E+00 e 0 745 628 283 #QU 0.943 #SUP 0.94 109 3.034 4.921 57.020 3 U 4.060E+05 0.000E+00 e 0 635 637 106 #QU 0.998 #SUP 1.00 110 1.302 4.929 57.163 3 U 2.318E+04 0.000E+00 e 0 705 637 106 #QU 0.467 #SUP 0.47 111 7.094 4.556 57.201 3 U 1.828E+05 0.000E+00 e 0 752 448 276 #QU 0.990 #SUP 0.99 112 4.679 4.556 57.170 4 U 3.523E+05 0.000E+00 e 0 0 0 0 113 2.816 4.553 57.266 3 U 4.056E+05 0.000E+00 e 0 450 448 276 #QU 0.999 #SUP 1.00 114 2.672 4.554 57.150 3 U 4.652E+05 0.000E+00 e 0 449 448 276 #QU 0.990 #SUP 0.99 115 0.820 4.555 57.196 3 U 9.667E+04 0.000E+00 e 0 683 448 276 #QU 0.906 #SUP 0.91 116 8.547 4.245 57.034 3 U 2.601E+05 0.000E+00 e 0 78 440 84 #QU 0.990 #SUP 0.99 117 8.132 4.246 57.034 3 U 1.478E+05 0.000E+00 e 0 142 440 84 #QU 0.913 #SUP 0.91 118 2.132 4.241 57.105 3 U 8.039E+05 0.000E+00 e 0 441 440 84 #QU 0.974 #SUP 0.97 119 7.304 3.748 57.155 3 U 1.023E+06 0.000E+00 e 0 44 488 50 #QU 0.998 #SUP 1.00 120 6.961 3.750 57.170 3 U 2.371E+05 0.000E+00 e 0 749 488 50 #QU 0.967 #SUP 0.97 121 2.247 3.748 57.196 3 U 6.375E+05 0.000E+00 e 0 575 488 50 #QU 0.979 #SUP 0.98 122 2.150 3.746 57.175 3 U 7.480E+05 0.000E+00 e 0 576 488 50 #VC 0.51029 #QU 0.984 #SUP 1.00 689 488 50 #VC 0.48971 #QU 0.889 #SUP 1.00 123 9.693 4.924 56.897 3 U 1.406E+05 0.000E+00 e 0 99 637 106 #QU 0.995 #SUP 0.99 124 7.420 4.922 56.942 4 U 1.001E+05 0.000E+00 e 0 0 0 0 125 3.938 4.924 56.882 4 U 4.836E+05 0.000E+00 e 0 0 0 0 126 3.770 4.922 56.947 3 U 1.984E+06 0.000E+00 e 0 636 637 106 #QU 0.994 #SUP 0.99 127 2.202 4.922 56.912 3 U 1.035E+05 0.000E+00 e 0 500 637 106 #QU 0.863 #SUP 0.86 128 2.012 4.925 56.867 4 U 7.189E+04 0.000E+00 e 0 0 0 0 #QU 0.024 129 0.991 4.922 56.952 3 U 3.989E+05 0.000E+00 e 0 854 637 106 #QU 0.960 #SUP 0.96 130 4.124 4.919 56.857 3 U 6.701E+04 0.000E+00 e 0 687 637 106 #QU 0.615 #SUP 0.61 131 7.202 4.297 56.887 3 U 2.575E+05 0.000E+00 e 0 20 685 26 #QU 0.962 #SUP 0.96 132 3.985 4.298 56.857 3 U 6.402E+05 0.000E+00 e 0 686 685 26 #QU 0.956 #SUP 0.96 133 3.772 4.291 56.993 4 U 6.022E+04 0.000E+00 e 0 0 0 0 134 0.815 4.290 56.872 4 U 2.608E+04 0.000E+00 e 0 0 0 0 135 1.933 4.244 56.962 3 U 5.662E+05 0.000E+00 e 0 442 440 84 #QU 0.993 #SUP 0.99 136 8.409 3.763 56.771 3 U 9.613E+05 0.000E+00 e 0 28 488 50 #VC 0.32141 #QU 0.388 #SUP 0.95 28 634 34 #VC 0.67859 #QU 0.924 #SUP 0.95 137 3.486 3.769 56.558 3 U 1.295E+06 0.000E+00 e 0 869 634 34 #QU 0.760 #SUP 0.76 138 2.724 3.769 56.588 3 U 5.265E+05 0.000E+00 e 0 632 634 34 #QU 0.953 #SUP 0.95 139 1.982 3.769 56.583 3 U 3.116E+04 0.000E+00 e 0 486 634 34 #QU 0.536 #SUP 0.54 140 1.210 5.808 56.214 3 U 3.548E+04 0.000E+00 e 0 467 469 295 #QU 0.985 #SUP 0.98 141 8.518 4.293 56.229 3 U 3.254E+05 0.000E+00 e 0 245 402 404 #QU 0.990 #SUP 0.99 142 2.185 4.290 56.325 3 U 2.927E+05 0.000E+00 e 0 547 402 404 #QU 0.974 #SUP 0.97 143 9.535 5.813 56.112 3 U 8.440E+05 0.000E+00 e 0 91 469 295 #QU 0.997 #SUP 1.00 144 8.628 5.813 56.152 3 U 2.015E+05 0.000E+00 e 0 86 469 295 #QU 0.982 #SUP 0.98 145 8.363 5.813 56.157 3 U 4.470E+05 0.000E+00 e 0 71 469 295 #QU 0.997 #SUP 1.00 146 7.200 5.813 56.137 3 U 3.711E+05 0.000E+00 e 0 745 469 295 #QU 0.976 #SUP 0.98 147 4.862 5.812 56.167 3 U 4.819E+04 0.000E+00 e 0 471 469 295 #QU 0.814 #SUP 0.81 148 3.818 5.811 56.107 3 U 4.414E+05 0.000E+00 e 0 410 469 295 #QU 0.990 #SUP 0.99 149 2.997 5.813 56.137 3 U 5.130E+05 0.000E+00 e 0 530 469 295 #QU 0.926 #SUP 0.93 150 0.495 5.810 56.107 3 U 1.489E+05 0.000E+00 e 0 664 469 295 #QU 0.999 #SUP 1.00 151 8.368 4.854 55.996 3 U 1.553E+05 0.000E+00 e 0 221 640 425 #QU 0.901 #SUP 0.90 152 9.966 3.177 56.069 3 U 2.336E+05 0.000E+00 e 0 107 523 119 #QU 0.982 #SUP 0.98 153 7.614 3.180 56.036 3 U 2.023E+05 0.000E+00 e 0 175 523 119 #QU 0.906 #SUP 0.91 154 4.283 3.172 55.951 3 U 6.316E+04 0.000E+00 e 0 520 523 119 #QU 0.502 #SUP 0.50 155 3.042 3.175 56.203 3 U 1.884E+05 0.000E+00 e 0 521 523 119 #QU 0.522 #SUP 0.52 156 2.186 3.177 56.147 3 U 1.239E+05 0.000E+00 e 0 566 523 119 #QU 0.996 #SUP 1.00 157 1.828 3.176 56.041 3 U 1.280E+05 0.000E+00 e 0 565 523 119 #QU 0.965 #SUP 0.96 158 1.294 3.177 56.077 3 U 1.215E+06 0.000E+00 e 0 567 523 119 #QU 0.743 #SUP 0.74 159 7.791 4.315 55.808 3 U 4.961E+05 0.000E+00 e 0 190 525 527 #QU 0.999 #SUP 1.00 160 7.630 4.316 55.869 3 U 4.178E+05 0.000E+00 e 0 175 525 527 #QU 0.993 #SUP 0.99 161 3.133 4.317 55.758 3 U 1.089E+05 0.000E+00 e 0 544 525 527 #QU 0.975 #SUP 0.97 162 1.827 4.315 55.818 3 U 9.289E+05 0.000E+00 e 0 526 525 527 #QU 0.670 #SUP 0.67 163 1.550 4.314 55.823 3 U 4.827E+05 0.000E+00 e 0 545 525 527 #QU 0.984 #SUP 0.98 164 3.269 4.850 55.646 3 U 7.821E+05 0.000E+00 e 0 639 640 425 #QU 0.979 #SUP 0.98 165 3.125 4.850 55.600 3 U 5.609E+05 0.000E+00 e 0 638 640 425 #QU 0.951 #SUP 0.95 166 8.559 4.627 55.226 3 U 1.768E+05 0.000E+00 e 0 213 430 219 #QU 0.766 #SUP 0.77 167 7.436 3.876 55.236 3 U 2.891E+05 0.000E+00 e 0 36 485 42 #QU 0.989 #SUP 0.99 168 2.264 3.881 55.302 3 U 2.631E+04 0.000E+00 e 0 575 485 42 #VC 0.48397 #QU 0.258 #SUP 0.59 690 485 42 #VC 0.51603 #QU 0.451 #SUP 0.59 169 1.962 3.875 55.171 3 U 6.053E+05 0.000E+00 e 0 486 485 42 #QU 0.994 #SUP 0.99 170 1.832 3.875 55.292 3 U 6.471E+05 0.000E+00 e 0 642 485 42 #QU 0.974 #SUP 0.97 171 1.425 3.876 55.166 3 U 3.332E+05 0.000E+00 e 0 487 485 42 #QU 0.998 #SUP 1.00 172 0.845 3.869 55.155 3 U 5.830E+04 0.000E+00 e 0 484 485 42 #QU 0.908 #SUP 0.91 173 8.361 4.622 54.864 3 U 1.489E+06 0.000E+00 e 0 206 430 219 #QU 0.949 #SUP 0.95 174 1.685 4.622 54.942 3 U 9.942E+05 0.000E+00 e 0 429 430 219 #QU 0.991 #SUP 0.99 175 1.371 4.622 54.887 3 U 1.443E+05 0.000E+00 e 0 541 430 219 #QU 0.955 #SUP 0.96 176 0.485 4.619 54.852 3 U 9.956E+04 0.000E+00 e 0 664 430 219 #QU 0.885 #SUP 0.88 177 3.112 4.417 54.953 3 U 4.359E+04 0.000E+00 e 0 851 409 243 #QU 0.787 #SUP 0.79 178 7.300 3.876 55.114 3 U 1.665E+05 0.000E+00 e 0 44 485 42 #QU 0.985 #SUP 0.98 179 8.085 3.751 55.058 3 U 2.000E+05 0.000E+00 e 0 132 478 141 #QU 0.949 #SUP 0.95 180 7.419 3.750 54.927 3 U 4.808E+04 0.000E+00 e 0 36 478 141 #QU 0.916 #SUP 0.92 181 1.911 3.750 55.033 4 U 7.872E+04 0.000E+00 e 0 0 0 0 #QU 0.018 182 1.419 3.749 54.907 3 U 1.440E+05 0.000E+00 e 0 487 478 141 #QU 0.845 #SUP 0.85 183 0.996 3.752 54.927 3 U 1.267E+06 0.000E+00 e 0 854 478 141 #QU 0.996 #SUP 1.00 184 2.210 5.265 54.629 4 U 4.399E+04 0.000E+00 e 0 0 0 0 #QU 0.012 185 7.981 5.264 54.555 3 U 1.656E+05 0.000E+00 e 0 124 519 516 #QU 0.989 #SUP 0.99 186 3.253 4.493 54.598 3 U 4.710E+04 0.000E+00 e 0 552 443 148 #QU 0.907 #SUP 0.91 187 8.142 4.484 54.593 3 U 2.732E+05 0.000E+00 e 0 142 443 148 #QU 0.997 #SUP 1.00 188 7.352 4.485 54.619 3 U 3.946E+05 0.000E+00 e 0 159 443 148 #QU 0.997 #SUP 1.00 189 2.063 4.484 54.684 3 U 5.809E+05 0.000E+00 e 0 856 443 148 #QU 0.994 #SUP 0.99 190 8.330 4.471 54.740 4 U 1.439E+06 0.000E+00 e 0 0 0 0 191 1.703 4.472 54.785 4 U 1.011E+06 0.000E+00 e 0 0 0 0 192 1.556 4.477 54.674 3 U 8.339E+05 0.000E+00 e 0 680 443 148 #QU 0.655 #SUP 0.66 193 0.805 4.476 54.770 3 U 4.916E+04 0.000E+00 e 0 683 443 148 #QU 0.946 #SUP 0.95 194 8.438 4.163 54.619 3 U 9.279E+04 0.000E+00 e 0 1 455 454 #QU 0.963 #SUP 0.96 195 4.748 4.161 54.644 3 U 2.129E+05 0.000E+00 e 0 617 455 454 #QU 0.857 #SUP 0.86 196 2.878 4.158 54.709 3 U 5.184E+05 0.000E+00 e 0 457 455 454 #QU 0.908 #SUP 0.91 197 2.046 4.159 54.790 3 U 4.864E+05 0.000E+00 e 0 458 455 454 #QU 0.974 #SUP 0.97 198 6.801 3.748 54.699 3 U 9.034E+04 0.000E+00 e 0 52 478 141 #QU 0.863 #SUP 0.86 199 3.117 5.262 54.476 3 U 6.186E+05 0.000E+00 e 0 517 519 516 #QU 0.992 #SUP 0.99 200 2.830 4.762 54.496 3 U 9.312E+05 0.000E+00 e 0 423 421 304 #QU 0.814 #SUP 0.81 201 3.882 4.384 54.350 3 U 1.362E+06 0.000E+00 e 0 694 740 738 #QU 0.998 #SUP 1.00 202 3.584 4.384 54.340 3 U 1.036E+06 0.000E+00 e 0 693 740 738 #QU 0.998 #SUP 1.00 203 1.978 4.384 54.401 3 U 6.411E+05 0.000E+00 e 0 742 740 738 #QU 0.890 #SUP 0.89 204 2.202 4.382 54.350 3 U 3.716E+05 0.000E+00 e 0 743 740 738 #QU 0.956 #SUP 0.96 205 1.812 4.382 54.476 3 U 6.970E+05 0.000E+00 e 0 741 740 738 #QU 0.943 #SUP 0.94 206 8.297 4.292 54.300 3 U 3.141E+04 0.000E+00 e 0 237 644 252 #QU 0.974 #SUP 0.97 207 2.216 4.287 54.486 4 U 3.668E+04 0.000E+00 e 0 0 0 0 208 7.460 4.771 54.026 3 U 6.902E+05 0.000E+00 e 0 60 421 304 #QU 0.692 #SUP 0.69 209 2.818 4.758 54.047 3 U 8.512E+05 0.000E+00 e 0 423 421 304 #QU 0.726 #SUP 0.73 210 8.429 4.600 54.047 3 U 1.091E+06 0.000E+00 e 0 262 463 157 #QU 0.708 #SUP 0.71 211 2.138 4.597 53.983 3 U 3.271E+05 0.000E+00 e 0 533 463 157 #QU 0.986 #SUP 0.99 212 1.202 4.597 54.041 3 U 1.225E+05 0.000E+00 e 0 467 463 157 #QU 0.929 #SUP 0.93 213 2.908 4.387 54.178 3 U 2.954E+04 0.000E+00 e 0 490 740 738 #QU 0.525 #SUP 0.53 214 2.401 4.381 54.258 3 U 5.922E+04 0.000E+00 e 0 744 740 738 #QU 0.989 #SUP 0.99 215 7.428 1.845 54.253 3 U 4.221E+04 0.000E+00 e 0 36 483 188 #QU 0.999 #SUP 1.00 216 7.227 1.848 54.243 3 U 4.509E+05 0.000E+00 e 0 745 483 188 #VC 0.45102 #QU 0.742 #SUP 0.98 182 483 188 #VC 0.54898 #QU 0.921 #SUP 0.98 217 6.858 1.845 54.248 3 U 1.347E+05 0.000E+00 e 0 751 483 188 #QU 0.997 #SUP 1.00 218 3.037 1.848 54.058 3 U 8.309E+04 0.000E+00 e 0 618 483 188 #QU 0.829 #SUP 0.83 219 2.055 1.846 54.283 3 U 5.502E+04 0.000E+00 e 0 643 483 188 #QU 0.935 #SUP 0.93 220 0.856 1.846 54.193 3 U 1.068E+06 0.000E+00 e 0 484 483 188 #QU 0.999 #SUP 1.00 221 7.883 4.601 53.793 3 U 1.560E+05 0.000E+00 e 0 150 463 157 #QU 0.876 #SUP 0.88 222 2.725 4.604 53.914 4 U 2.967E+04 0.000E+00 e 0 0 0 0 223 1.848 4.599 53.854 3 U 3.270E+05 0.000E+00 e 0 464 463 157 #QU 0.990 #SUP 0.99 224 2.671 4.472 53.261 3 U 1.115E+06 0.000E+00 e 0 860 513 69 #QU 0.991 #SUP 0.99 225 8.631 5.510 53.104 3 U 1.279E+05 0.000E+00 e 0 86 451 260 #QU 0.942 #SUP 0.94 226 8.523 5.509 53.119 3 U 3.213E+04 0.000E+00 e 0 254 451 260 #QU 0.883 #SUP 0.88 227 4.684 5.510 52.988 3 U 4.783E+05 0.000E+00 e 0 466 451 260 #QU 0.898 #SUP 0.90 228 7.260 4.469 53.159 3 U 1.045E+05 0.000E+00 e 0 167 513 69 #QU 0.990 #SUP 0.99 229 1.212 5.518 52.765 3 U 6.468E+04 0.000E+00 e 0 467 451 260 #QU 0.913 #SUP 0.91 230 9.019 5.512 52.901 3 U 8.579E+04 0.000E+00 e 0 113 451 260 #QU 0.998 #SUP 1.00 231 7.204 5.512 52.876 3 U 1.317E+05 0.000E+00 e 0 745 451 260 #QU 0.826 #SUP 0.83 232 2.574 5.509 52.861 3 U 4.864E+05 0.000E+00 e 0 453 451 260 #QU 0.811 #SUP 0.81 233 7.442 4.244 51.722 3 U 6.804E+04 0.000E+00 e 0 7 867 699 #QU 0.714 #SUP 0.71 234 4.937 4.231 51.626 3 U 6.036E+04 0.000E+00 e 0 637 867 699 #QU 0.619 #SUP 0.62 235 7.449 4.163 51.591 3 U 1.660E+05 0.000E+00 e 0 7 868 699 #QU 0.924 #SUP 0.92 236 2.348 4.164 51.585 3 U 1.609E+05 0.000E+00 e 0 506 868 699 #QU 0.695 #SUP 0.70 237 8.738 4.804 51.312 3 U 2.055E+05 0.000E+00 e 0 285 666 291 #QU 0.772 #SUP 0.77 238 8.450 4.679 51.332 3 U 2.235E+05 0.000E+00 e 0 262 466 268 #QU 0.936 #SUP 0.94 239 8.640 4.673 51.373 3 U 1.325E+06 0.000E+00 e 0 86 466 268 #QU 0.832 #SUP 0.83 240 5.066 4.242 51.519 4 U 1.447E+06 0.000E+00 e 0 0 0 0 241 2.101 4.243 51.463 3 U 8.779E+05 0.000E+00 e 0 702 867 699 #QU 0.952 #SUP 0.95 242 5.066 4.162 51.534 4 U 1.438E+06 0.000E+00 e 0 0 0 0 243 2.101 4.163 51.514 3 U 1.043E+06 0.000E+00 e 0 702 868 699 #QU 0.978 #SUP 0.98 244 4.937 4.156 51.539 3 U 6.603E+04 0.000E+00 e 0 637 868 699 #QU 0.824 #SUP 0.82 245 3.034 3.943 51.322 3 U 1.025E+05 0.000E+00 e 0 521 661 656 #QU 0.467 #SUP 0.47 246 7.459 3.775 51.306 3 U 6.916E+04 0.000E+00 e 0 60 660 656 #QU 0.622 #SUP 0.62 247 4.905 3.773 51.388 4 U 1.239E+06 0.000E+00 e 0 0 0 0 248 3.938 3.773 51.448 3 U 2.795E+06 0.000E+00 e 0 661 660 656 #QU 0.964 #SUP 0.96 249 3.033 3.775 51.297 3 U 1.184E+05 0.000E+00 e 0 521 660 656 #QU 0.749 #SUP 0.75 250 2.231 3.773 51.287 3 U 5.725E+05 0.000E+00 e 0 862 660 656 #QU 0.993 #SUP 0.99 251 3.900 4.795 51.089 4 U 1.958E+06 0.000E+00 e 0 0 0 0 252 2.618 4.797 51.104 3 U 5.931E+05 0.000E+00 e 0 667 666 291 #QU 0.994 #SUP 0.99 253 2.776 4.792 51.119 3 U 2.227E+05 0.000E+00 e 0 668 666 291 #QU 0.994 #SUP 0.99 254 7.209 4.677 51.215 3 U 1.182E+05 0.000E+00 e 0 745 466 268 #QU 0.959 #SUP 0.96 255 5.510 4.673 51.170 3 U 5.316E+05 0.000E+00 e 0 451 466 268 #QU 0.963 #SUP 0.96 256 4.810 4.673 51.195 4 U 9.289E+05 0.000E+00 e 0 0 0 0 257 1.203 4.675 51.205 3 U 1.299E+06 0.000E+00 e 0 467 466 268 #QU 0.986 #SUP 0.99 258 2.382 3.941 51.240 3 U 1.309E+05 0.000E+00 e 0 418 661 656 #QU 0.994 #SUP 0.99 259 2.241 3.941 51.240 3 U 7.869E+05 0.000E+00 e 0 862 661 656 #QU 0.991 #SUP 0.99 260 2.397 3.771 51.144 3 U 4.455E+04 0.000E+00 e 0 418 660 656 #QU 0.700 #SUP 0.70 261 0.995 3.772 51.205 4 U 1.330E+05 0.000E+00 e 0 0 0 0 262 4.710 4.060 50.745 3 U 1.386E+06 0.000E+00 e 0 706 712 707 #QU 0.918 #SUP 0.92 263 3.789 4.063 50.775 3 U 2.892E+06 0.000E+00 e 0 711 712 707 #QU 0.998 #SUP 1.00 264 1.312 4.063 50.800 3 U 1.333E+05 0.000E+00 e 0 705 712 707 #QU 0.909 #SUP 0.91 265 2.002 4.062 50.742 3 U 7.642E+05 0.000E+00 e 0 861 712 707 #QU 0.962 #SUP 0.96 266 4.787 3.928 50.780 3 U 1.394E+06 0.000E+00 e 0 666 675 669 #QU 0.882 #SUP 0.88 267 2.606 3.930 50.861 3 U 3.270E+04 0.000E+00 e 0 667 675 669 #QU 0.909 #SUP 0.91 268 1.992 3.930 50.861 3 U 1.104E+06 0.000E+00 e 0 674 675 669 #QU 0.807 #SUP 0.81 269 8.550 3.867 50.765 3 U 1.451E+05 0.000E+00 e 0 78 676 669 #QU 0.987 #SUP 0.99 270 4.790 3.865 50.816 3 U 1.319E+06 0.000E+00 e 0 666 676 669 #QU 0.872 #SUP 0.87 271 4.719 3.791 50.780 3 U 1.166E+06 0.000E+00 e 0 706 711 707 #QU 0.966 #SUP 0.97 272 4.045 3.789 50.816 3 U 2.937E+06 0.000E+00 e 0 712 711 707 #QU 0.812 #SUP 0.81 273 1.997 3.787 50.846 3 U 1.226E+06 0.000E+00 e 0 861 711 707 #QU 0.884 #SUP 0.88 274 1.317 3.791 50.831 3 U 2.879E+05 0.000E+00 e 0 705 711 707 #QU 0.961 #SUP 0.96 275 2.296 4.062 50.703 4 U 2.146E+05 0.000E+00 e 0 0 0 0 276 8.737 3.931 50.522 3 U 3.163E+04 0.000E+00 e 0 285 675 669 #QU 0.853 #SUP 0.85 277 8.557 3.928 50.592 3 U 8.452E+04 0.000E+00 e 0 78 675 669 #QU 0.934 #SUP 0.93 278 3.590 3.888 50.492 3 U 2.695E+06 0.000E+00 e 0 693 694 697 #QU 0.981 #SUP 0.98 279 1.826 3.889 50.487 3 U 4.078E+05 0.000E+00 e 0 695 694 697 #QU 0.890 #SUP 0.89 280 2.227 3.880 50.638 3 U 4.145E+05 0.000E+00 e 0 673 676 669 #VC 0.51488 #QU 0.938 #SUP 0.99 500 694 697 #VC 0.48512 #QU 0.884 #SUP 0.99 281 1.970 3.871 50.663 3 U 1.306E+06 0.000E+00 e 0 696 694 697 #QU 0.556 #SUP 0.56 282 3.876 3.589 50.482 3 U 3.004E+06 0.000E+00 e 0 694 693 697 #QU 0.985 #SUP 0.99 283 2.201 3.587 50.497 3 U 3.815E+05 0.000E+00 e 0 500 693 697 #QU 0.840 #SUP 0.84 284 7.429 3.499 50.477 3 U 5.259E+04 0.000E+00 e 0 36 869 717 #QU 0.996 #SUP 1.00 285 0.999 3.501 50.603 3 U 3.638E+04 0.000E+00 e 0 854 869 717 #QU 0.843 #SUP 0.84 286 4.375 3.885 50.395 3 U 1.190E+06 0.000E+00 e 0 740 694 697 #QU 0.980 #SUP 0.98 287 2.412 3.594 50.369 3 U 5.897E+04 0.000E+00 e 0 744 693 697 #QU 0.933 #SUP 0.93 288 4.377 3.588 50.440 3 U 1.063E+06 0.000E+00 e 0 740 693 697 #QU 0.995 #SUP 1.00 289 1.952 3.587 50.354 3 U 7.334E+05 0.000E+00 e 0 696 693 697 #QU 0.989 #SUP 0.99 290 1.811 3.587 50.420 3 U 8.336E+05 0.000E+00 e 0 695 693 697 #QU 0.997 #SUP 1.00 291 7.291 3.509 50.309 3 U 4.906E+04 0.000E+00 e 0 44 869 717 #QU 0.808 #SUP 0.81 292 8.409 3.495 50.374 3 U 5.008E+05 0.000E+00 e 0 28 869 717 #QU 0.971 #SUP 0.97 293 4.309 3.498 50.319 3 U 6.626E+04 0.000E+00 e 0 719 869 717 #QU 0.964 #SUP 0.96 294 3.752 3.499 50.425 3 U 1.093E+06 0.000E+00 e 0 478 869 717 #VC 0.46323 #QU 0.417 #SUP 0.94 634 869 717 #VC 0.53677 #QU 0.891 #SUP 0.94 295 2.211 3.499 50.349 3 U 5.107E+05 0.000E+00 e 0 727 869 717 #QU 0.998 #SUP 1.00 296 1.951 3.497 50.359 3 U 1.512E+06 0.000E+00 e 0 486 869 717 #VC 0.49590 #QU 0.785 #SUP 1.00 728 869 717 #VC 0.50410 #QU 0.997 #SUP 1.00 297 1.424 3.499 50.445 3 U 4.624E+05 0.000E+00 e 0 487 869 717 #QU 0.984 #SUP 0.98 298 3.117 4.720 49.955 4 U 1.515E+05 0.000E+00 e 0 0 0 0 299 4.053 4.719 49.838 3 U 8.372E+05 0.000E+00 e 0 712 706 299 #QU 0.955 #SUP 0.96 300 3.782 4.719 49.868 3 U 8.991E+05 0.000E+00 e 0 711 706 299 #QU 0.990 #SUP 0.99 301 1.316 4.716 49.669 3 U 9.659E+05 0.000E+00 e 0 705 706 299 #QU 0.898 #SUP 0.90 302 7.204 3.034 46.769 3 U 5.118E+04 0.000E+00 e 0 745 413 77 #QU 0.918 #SUP 0.92 303 6.848 3.037 46.638 3 U 1.122E+05 0.000E+00 e 0 751 413 77 #QU 0.900 #SUP 0.90 304 3.264 3.031 46.643 4 U 4.601E+04 0.000E+00 e 0 0 0 0 305 8.577 3.884 46.553 3 U 7.665E+04 0.000E+00 e 0 278 414 77 #QU 0.962 #SUP 0.96 306 8.369 3.879 46.491 3 U 3.061E+05 0.000E+00 e 0 71 414 77 #QU 0.994 #SUP 0.99 307 3.041 3.879 46.556 3 U 2.773E+06 0.000E+00 e 0 413 414 77 #QU 0.988 #SUP 0.99 308 8.368 3.059 46.587 3 U 6.365E+05 0.000E+00 e 0 71 413 77 #QU 0.601 #SUP 0.60 309 8.584 3.029 46.581 3 U 7.928E+04 0.000E+00 e 0 278 413 77 #QU 0.987 #SUP 0.99 310 3.885 3.031 46.551 3 U 2.291E+06 0.000E+00 e 0 414 413 77 #QU 0.992 #SUP 0.99 311 2.138 3.033 46.516 3 U 1.298E+05 0.000E+00 e 0 533 413 77 #QU 0.985 #SUP 0.98 312 2.722 3.934 46.162 3 U 4.476E+04 0.000E+00 e 0 632 692 19 #QU 0.976 #SUP 0.98 313 2.722 3.745 46.132 3 U 1.666E+05 0.000E+00 e 0 632 691 19 #QU 0.973 #SUP 0.97 314 8.105 3.946 46.050 3 U 3.081E+05 0.000E+00 e 0 4 692 19 #QU 0.886 #SUP 0.89 315 3.748 3.925 45.964 3 U 2.952E+06 0.000E+00 e 0 691 692 19 #QU 0.978 #SUP 0.98 316 4.810 3.917 45.959 4 U 2.554E+04 0.000E+00 e 0 0 0 0 #QU 0.029 317 3.926 3.748 46.055 3 U 3.310E+06 0.000E+00 e 0 692 691 19 #QU 0.988 #SUP 0.99 318 2.203 3.750 45.823 3 U 3.597E+04 0.000E+00 e 0 743 691 19 #QU 0.418 #SUP 0.42 319 8.109 3.745 46.090 3 U 4.764E+05 0.000E+00 e 0 4 691 19 #QU 0.995 #SUP 1.00 320 8.448 4.145 45.422 3 U 8.370E+04 0.000E+00 e 0 1 461 15 #QU 0.988 #SUP 0.99 321 7.869 4.144 45.518 3 U 9.044E+04 0.000E+00 e 0 150 461 15 #QU 0.987 #SUP 0.99 322 3.597 4.144 45.422 3 U 4.024E+06 0.000E+00 e 0 460 461 15 #QU 0.968 #SUP 0.97 323 8.444 4.119 45.288 3 U 5.575E+04 0.000E+00 e 0 1 461 15 #QU 0.655 #SUP 0.66 324 7.866 4.115 45.377 3 U 8.373E+04 0.000E+00 e 0 150 461 15 #QU 0.550 #SUP 0.55 325 2.835 3.596 45.442 4 U 4.159E+04 0.000E+00 e 0 0 0 0 326 8.443 3.586 45.427 3 U 1.300E+05 0.000E+00 e 0 1 460 15 #QU 0.998 #SUP 1.00 327 7.873 3.585 45.392 3 U 1.108E+05 0.000E+00 e 0 150 460 15 #QU 0.994 #SUP 0.99 328 4.721 3.587 45.352 3 U 2.997E+04 0.000E+00 e 0 617 460 15 #QU 0.858 #SUP 0.86 329 4.123 3.587 45.412 3 U 4.278E+06 0.000E+00 e 0 461 460 15 #QU 0.815 #SUP 0.82 330 4.480 3.265 43.382 3 U 1.531E+05 0.000E+00 e 0 443 552 550 #QU 0.968 #SUP 0.97 331 2.049 3.263 43.305 3 U 3.193E+05 0.000E+00 e 0 856 552 550 #QU 0.926 #SUP 0.93 332 1.537 3.264 43.285 3 U 1.302E+06 0.000E+00 e 0 680 552 550 #QU 0.985 #SUP 0.98 333 2.805 3.253 43.270 3 U 4.104E+04 0.000E+00 e 0 668 552 550 #QU 0.486 #SUP 0.49 334 4.277 3.137 43.164 3 U 5.119E+04 0.000E+00 e 0 644 851 554 #QU 0.393 #SUP 0.39 335 1.709 3.133 43.149 3 U 1.107E+06 0.000E+00 e 0 853 851 554 #QU 0.812 #SUP 0.81 336 1.564 3.132 43.275 3 U 1.052E+06 0.000E+00 e 0 557 851 554 #VC 0.56773 #QU 0.986 #SUP 1.00 545 544 542 #VC 0.43227 #QU 0.751 #SUP 1.00 337 0.822 3.125 43.345 3 U 5.078E+04 0.000E+00 e 0 652 851 554 #QU 0.782 #SUP 0.78 338 8.640 3.064 43.240 3 U 2.534E+05 0.000E+00 e 0 86 531 296 #QU 0.986 #SUP 0.99 339 7.203 3.063 43.169 3 U 8.060E+05 0.000E+00 e 0 745 531 296 #VC 0.50251 #QU 0.994 #SUP 1.00 20 531 296 #VC 0.49749 #QU 0.762 #SUP 1.00 340 2.753 3.065 43.139 3 U 1.059E+05 0.000E+00 e 0 481 531 296 #QU 0.926 #SUP 0.93 341 0.856 3.065 43.214 3 U 2.968E+05 0.000E+00 e 0 484 531 296 #QU 0.980 #SUP 0.98 342 9.551 3.061 43.164 3 U 1.529E+05 0.000E+00 e 0 91 531 296 #QU 0.887 #SUP 0.89 343 5.803 3.061 43.134 3 U 2.550E+05 0.000E+00 e 0 469 531 296 #QU 0.964 #SUP 0.96 344 7.085 2.992 43.184 3 U 4.244E+04 0.000E+00 e 0 752 530 296 #QU 0.931 #SUP 0.93 345 8.640 2.980 43.230 3 U 2.436E+05 0.000E+00 e 0 86 530 296 #QU 0.976 #SUP 0.98 346 7.204 2.982 43.124 3 U 9.737E+05 0.000E+00 e 0 745 530 296 #VC 0.71603 #QU 0.993 #SUP 0.99 20 530 296 #VC 0.28397 #QU 0.308 #SUP 0.99 347 5.808 2.983 43.179 3 U 3.758E+05 0.000E+00 e 0 469 530 296 #QU 0.995 #SUP 1.00 348 2.830 2.976 43.104 3 U 5.006E+05 0.000E+00 e 0 450 530 296 #QU 0.378 #SUP 0.38 349 0.857 2.983 43.139 3 U 2.597E+05 0.000E+00 e 0 484 530 296 #QU 0.989 #SUP 0.99 350 8.324 3.132 42.971 4 U 8.269E+04 0.000E+00 e 0 0 0 0 #QU 0.026 351 9.542 2.980 43.006 3 U 2.297E+05 0.000E+00 e 0 91 530 296 #QU 0.940 #SUP 0.94 352 2.725 2.983 43.052 4 U 3.196E+05 0.000E+00 e 0 0 0 0 353 0.794 1.520 42.835 3 U 6.049E+05 0.000E+00 e 0 652 650 253 #QU 0.513 #SUP 0.51 354 0.485 1.515 42.835 3 U 1.231E+05 0.000E+00 e 0 664 650 253 #QU 0.949 #SUP 0.95 355 8.318 1.507 42.931 3 U 9.364E+04 0.000E+00 e 0 237 650 253 #QU 0.693 #SUP 0.69 356 8.299 1.519 42.725 3 U 5.199E+04 0.000E+00 e 0 237 650 253 #QU 0.973 #SUP 0.97 357 4.402 1.519 42.788 4 U 4.492E+05 0.000E+00 e 0 0 0 0 358 8.538 1.513 42.572 3 U 6.020E+04 0.000E+00 e 0 245 650 253 #QU 0.769 #SUP 0.77 359 4.284 1.514 42.778 3 U 5.340E+04 0.000E+00 e 0 402 650 253 #VC 0.48408 #QU 0.429 #SUP 1.00 644 650 253 #VC 0.51592 #QU 0.998 #SUP 1.00 360 1.385 2.969 42.308 3 U 7.042E+04 0.000E+00 e 0 541 538 539 #QU 0.383 #SUP 0.38 361 7.442 2.846 42.434 3 U 1.407E+05 0.000E+00 e 0 60 423 305 #QU 0.888 #SUP 0.89 362 4.261 2.839 42.303 3 U 2.091E+05 0.000E+00 e 0 520 423 305 #QU 0.456 #SUP 0.46 363 2.304 2.843 42.283 3 U 2.955E+06 0.000E+00 e 0 422 423 305 #QU 0.981 #SUP 0.98 364 8.131 2.614 42.217 3 U 5.390E+04 0.000E+00 e 0 142 667 292 #QU 0.873 #SUP 0.87 365 7.848 2.308 42.209 3 U 5.501E+04 0.000E+00 e 0 198 422 305 #QU 0.919 #SUP 0.92 366 4.255 2.302 42.288 3 U 1.622E+05 0.000E+00 e 0 520 422 305 #QU 0.903 #SUP 0.90 367 2.829 2.308 42.288 3 U 2.851E+06 0.000E+00 e 0 423 422 305 #QU 0.981 #SUP 0.98 368 1.954 2.306 42.303 4 U 3.648E+04 0.000E+00 e 0 0 0 0 369 1.579 2.959 42.065 3 U 3.463E+05 0.000E+00 e 0 840 538 539 #VC 0.47036 #QU 0.780 #SUP 0.97 842 538 539 #VC 0.52964 #QU 0.878 #SUP 0.97 370 4.766 2.827 42.206 3 U 5.276E+05 0.000E+00 e 0 421 423 305 #QU 0.947 #SUP 0.95 371 2.069 2.794 42.065 3 U 3.126E+04 0.000E+00 e 0 856 668 292 #QU 0.848 #SUP 0.85 372 8.751 2.782 42.015 3 U 3.857E+05 0.000E+00 e 0 285 668 292 #QU 0.991 #SUP 0.99 373 3.883 2.783 42.050 3 U 5.454E+04 0.000E+00 e 0 676 668 292 #QU 0.952 #SUP 0.95 374 2.618 2.784 42.151 3 U 3.884E+06 0.000E+00 e 0 667 668 292 #QU 0.994 #SUP 0.99 375 4.787 2.624 42.085 3 U 5.090E+05 0.000E+00 e 0 666 667 292 #QU 0.971 #SUP 0.97 376 8.752 2.623 42.121 3 U 3.650E+05 0.000E+00 e 0 285 667 292 #QU 0.970 #SUP 0.97 377 3.908 2.611 42.002 3 U 1.193E+05 0.000E+00 e 0 675 667 292 #QU 0.590 #SUP 0.59 378 2.776 2.620 42.085 3 U 4.177E+06 0.000E+00 e 0 668 667 292 #QU 0.991 #SUP 0.99 379 1.567 2.622 42.070 4 U 6.865E+04 0.000E+00 e 0 0 0 0 380 7.447 2.307 42.221 3 U 3.598E+05 0.000E+00 e 0 60 422 305 #QU 0.995 #SUP 1.00 381 4.770 2.306 42.226 3 U 2.421E+05 0.000E+00 e 0 421 422 305 #QU 0.966 #SUP 0.97 382 8.149 2.790 41.936 3 U 8.386E+04 0.000E+00 e 0 142 668 292 #QU 0.901 #SUP 0.90 383 1.583 2.779 41.938 4 U 2.478E+05 0.000E+00 e 0 0 0 0 384 8.141 2.776 41.983 3 U 7.460E+04 0.000E+00 e 0 142 668 292 #QU 0.979 #SUP 0.98 385 3.832 2.647 41.893 3 U 6.492E+04 0.000E+00 e 0 729 733 731 #QU 0.567 #SUP 0.57 386 3.798 2.549 41.756 3 U 1.358E+05 0.000E+00 e 0 729 732 731 #QU 0.884 #SUP 0.88 387 3.798 2.680 41.463 3 U 6.705E+04 0.000E+00 e 0 729 733 731 #QU 0.433 #SUP 0.43 388 2.549 2.666 41.664 3 U 9.959E+06 0.000E+00 e 0 732 733 731 #QU 0.974 #SUP 0.97 389 2.656 2.550 41.695 3 U 8.867E+06 0.000E+00 e 0 733 732 731 #QU 0.999 #SUP 1.00 390 8.545 2.526 40.843 3 U 3.817E+04 0.000E+00 e 0 254 452 261 #QU 0.496 #SUP 0.50 391 7.238 2.605 40.693 3 U 3.438E+04 0.000E+00 e 0 826 453 261 #QU 0.779 #SUP 0.78 392 8.533 2.594 40.698 3 U 4.523E+04 0.000E+00 e 0 254 453 261 #QU 0.998 #SUP 1.00 393 7.244 2.591 40.738 3 U 3.759E+04 0.000E+00 e 0 826 453 261 #QU 0.984 #SUP 0.98 394 5.502 2.590 40.688 3 U 3.017E+05 0.000E+00 e 0 451 453 261 #QU 0.976 #SUP 0.98 395 4.564 2.587 40.789 3 U 5.174E+04 0.000E+00 e 0 448 453 261 #QU 0.815 #SUP 0.81 396 5.499 2.511 40.668 3 U 2.878E+05 0.000E+00 e 0 451 452 261 #QU 0.909 #SUP 0.91 397 4.727 2.512 40.688 3 U 6.922E+04 0.000E+00 e 0 617 452 261 #QU 0.800 #SUP 0.80 398 7.268 2.496 40.746 3 U 3.802E+04 0.000E+00 e 0 826 452 261 #QU 0.729 #SUP 0.73 399 8.541 2.490 40.763 3 U 5.265E+04 0.000E+00 e 0 254 452 261 #QU 0.808 #SUP 0.81 400 7.249 2.524 40.355 3 U 2.299E+04 0.000E+00 e 0 826 452 261 #QU 0.520 #SUP 0.52 401 8.532 2.499 40.510 3 U 5.332E+04 0.000E+00 e 0 254 452 261 #QU 0.954 #SUP 0.95 402 0.811 2.503 40.540 3 U 4.169E+04 0.000E+00 e 0 683 452 261 #QU 0.549 #SUP 0.55 403 4.460 2.675 40.297 3 U 1.273E+06 0.000E+00 e 0 513 860 70 #QU 0.865 #SUP 0.86 404 1.929 2.678 40.004 3 U 4.837E+04 0.000E+00 e 0 866 860 70 #QU 0.637 #SUP 0.64 405 1.315 2.680 40.064 3 U 4.407E+04 0.000E+00 e 0 705 860 70 #QU 0.892 #SUP 0.89 406 4.143 2.669 40.069 3 U 3.982E+04 0.000E+00 e 0 620 860 70 #QU 0.731 #SUP 0.73 407 4.143 2.888 39.650 3 U 2.838E+05 0.000E+00 e 0 455 457 459 #QU 0.509 #SUP 0.51 408 2.043 2.855 39.665 3 U 1.431E+06 0.000E+00 e 0 458 457 459 #QU 0.950 #SUP 0.95 409 3.037 2.676 39.634 3 U 2.726E+05 0.000E+00 e 0 618 449 277 #QU 0.410 #SUP 0.41 410 2.802 2.676 39.544 3 U 4.646E+06 0.000E+00 e 0 450 449 277 #QU 0.901 #SUP 0.90 411 4.151 2.063 39.604 3 U 2.447E+05 0.000E+00 e 0 455 458 459 #QU 0.609 #SUP 0.61 412 2.863 2.029 39.634 3 U 1.045E+06 0.000E+00 e 0 457 458 459 #QU 0.940 #SUP 0.94 413 6.985 2.898 39.239 3 U 4.100E+04 0.000E+00 e 0 831 490 495 #QU 0.721 #SUP 0.72 414 8.329 2.814 39.472 3 U 2.732E+05 0.000E+00 e 0 270 450 277 #QU 1.000 #SUP 1.00 415 7.087 2.814 39.452 3 U 4.623E+05 0.000E+00 e 0 752 450 277 #QU 0.998 #SUP 1.00 416 4.545 2.812 39.416 3 U 3.578E+05 0.000E+00 e 0 448 450 277 #QU 0.964 #SUP 0.96 417 4.293 2.812 39.260 4 U 3.904E+04 0.000E+00 e 0 0 0 0 #QU 0.032 418 3.040 2.813 39.366 4 U 2.855E+05 0.000E+00 e 0 0 0 0 419 2.672 2.813 39.467 3 U 4.268E+06 0.000E+00 e 0 449 450 277 #QU 0.999 #SUP 1.00 420 0.852 2.814 39.366 3 U 2.467E+05 0.000E+00 e 0 684 450 277 #VC 0.40850 #QU 0.522 #SUP 0.95 484 450 277 #VC 0.59150 #QU 0.889 #SUP 0.95 421 7.088 2.675 39.437 3 U 4.690E+05 0.000E+00 e 0 752 449 277 #QU 1.000 #SUP 1.00 422 0.847 2.677 39.336 3 U 1.782E+05 0.000E+00 e 0 484 449 277 #QU 0.930 #SUP 0.93 423 4.146 2.041 39.452 3 U 2.425E+05 0.000E+00 e 0 455 458 459 #QU 0.855 #SUP 0.85 424 7.879 2.908 39.113 3 U 4.516E+04 0.000E+00 e 0 801 490 495 #QU 0.988 #SUP 0.99 425 2.534 2.904 39.002 3 U 2.167E+06 0.000E+00 e 0 492 490 495 #QU 0.995 #SUP 0.99 426 3.935 2.811 39.193 3 U 3.338E+04 0.000E+00 e 0 447 450 277 #QU 0.739 #SUP 0.74 427 1.824 2.540 39.118 3 U 4.505E+04 0.000E+00 e 0 741 492 495 #QU 0.944 #SUP 0.94 428 4.811 2.532 39.062 3 U 9.979E+04 0.000E+00 e 0 494 492 495 #QU 0.999 #SUP 1.00 429 2.887 2.531 39.042 3 U 1.864E+06 0.000E+00 e 0 490 492 495 #QU 0.858 #SUP 0.86 430 4.819 2.894 38.930 3 U 2.516E+05 0.000E+00 e 0 494 490 495 #QU 0.909 #SUP 0.91 431 7.890 2.883 38.980 3 U 5.245E+04 0.000E+00 e 0 801 490 495 #QU 0.633 #SUP 0.63 432 6.961 2.539 38.900 3 U 3.283E+04 0.000E+00 e 0 831 492 495 #QU 0.915 #SUP 0.91 433 7.877 2.529 38.880 3 U 8.850E+04 0.000E+00 e 0 801 492 495 #QU 0.923 #SUP 0.92 434 1.938 2.307 36.809 3 U 8.087E+05 0.000E+00 e 0 442 677 548 #QU 0.970 #SUP 0.97 435 8.545 2.207 36.925 3 U 1.300E+05 0.000E+00 e 0 78 549 548 #QU 0.947 #SUP 0.95 436 7.434 2.072 36.819 3 U 2.239E+05 0.000E+00 e 0 36 643 641 #QU 0.981 #SUP 0.98 437 1.427 2.070 36.794 3 U 4.058E+05 0.000E+00 e 0 487 643 641 #QU 0.996 #SUP 1.00 438 3.870 1.836 36.804 3 U 4.591E+05 0.000E+00 e 0 485 642 641 #QU 0.986 #SUP 0.99 439 1.952 1.833 36.849 3 U 6.349E+05 0.000E+00 e 0 486 642 641 #QU 0.983 #SUP 0.98 440 7.441 1.826 36.829 3 U 1.115E+05 0.000E+00 e 0 36 642 641 #QU 0.913 #SUP 0.91 441 0.845 1.821 36.796 3 U 5.293E+04 0.000E+00 e 0 484 642 641 #QU 0.852 #SUP 0.85 442 8.550 2.316 36.697 3 U 1.196E+05 0.000E+00 e 0 78 677 548 #QU 0.971 #SUP 0.97 443 4.229 2.305 36.768 3 U 2.355E+05 0.000E+00 e 0 440 677 548 #QU 0.936 #SUP 0.94 444 2.209 2.307 36.722 3 U 7.777E+06 0.000E+00 e 0 549 677 548 #QU 0.999 #SUP 1.00 445 0.855 2.078 36.677 3 U 1.169E+05 0.000E+00 e 0 484 643 641 #QU 0.875 #SUP 0.88 446 3.867 2.072 36.616 3 U 1.669E+05 0.000E+00 e 0 485 643 641 #QU 0.899 #SUP 0.90 447 1.841 2.071 36.621 3 U 1.761E+06 0.000E+00 e 0 642 643 641 #QU 0.898 #SUP 0.90 448 2.059 1.832 36.702 3 U 1.858E+06 0.000E+00 e 0 643 642 641 #QU 0.975 #SUP 0.97 449 1.434 1.836 36.783 3 U 2.366E+05 0.000E+00 e 0 487 642 641 #QU 0.958 #SUP 0.96 450 4.247 2.204 36.489 3 U 3.397E+05 0.000E+00 e 0 440 549 548 #QU 0.838 #SUP 0.84 451 1.963 2.202 36.244 3 U 3.884E+06 0.000E+00 e 0 858 547 546 #QU 0.881 #SUP 0.88 452 7.871 2.147 35.979 3 U 1.771E+05 0.000E+00 e 0 150 533 532 #QU 0.994 #SUP 0.99 453 3.585 2.151 36.014 3 U 2.899E+04 0.000E+00 e 0 460 533 532 #QU 0.824 #SUP 0.82 454 4.390 2.417 35.930 3 U 7.325E+04 0.000E+00 e 0 740 744 737 #QU 0.742 #SUP 0.74 455 3.745 2.409 35.740 3 U 4.556E+04 0.000E+00 e 0 478 744 737 #QU 0.990 #SUP 0.99 456 2.207 2.412 35.751 3 U 2.685E+06 0.000E+00 e 0 743 744 737 #QU 0.983 #SUP 0.98 457 1.821 2.412 35.700 3 U 3.437E+05 0.000E+00 e 0 741 744 737 #QU 0.988 #SUP 0.99 458 1.997 2.406 35.836 3 U 5.144E+05 0.000E+00 e 0 742 744 737 #QU 0.952 #SUP 0.95 459 4.363 2.398 35.692 3 U 7.191E+04 0.000E+00 e 0 740 744 737 #QU 0.743 #SUP 0.74 460 3.582 2.204 35.831 3 U 5.951E+04 0.000E+00 e 0 693 743 737 #QU 0.963 #SUP 0.96 461 3.038 2.145 35.877 3 U 1.889E+05 0.000E+00 e 0 413 533 532 #QU 0.978 #SUP 0.98 462 1.981 2.145 35.947 3 U 2.816E+06 0.000E+00 e 0 465 533 532 #QU 0.760 #SUP 0.76 463 8.442 2.144 35.892 3 U 2.785E+05 0.000E+00 e 0 262 533 532 #QU 0.997 #SUP 1.00 464 6.857 2.144 35.796 3 U 1.204E+05 0.000E+00 e 0 751 533 532 #QU 0.935 #SUP 0.94 465 4.593 2.144 35.862 3 U 3.582E+05 0.000E+00 e 0 463 533 532 #QU 0.995 #SUP 0.99 466 0.995 2.413 35.649 3 U 2.769E+05 0.000E+00 e 0 854 744 737 #QU 0.968 #SUP 0.97 467 2.530 2.405 35.613 4 U 3.243E+05 0.000E+00 e 0 0 0 0 #QU 0.083 468 3.598 2.217 35.664 3 U 5.996E+04 0.000E+00 e 0 693 743 737 #QU 0.828 #SUP 0.83 469 4.376 2.202 35.649 3 U 2.273E+05 0.000E+00 e 0 740 743 737 #QU 0.986 #SUP 0.99 470 0.999 2.211 35.553 3 U 1.542E+05 0.000E+00 e 0 854 743 737 #QU 0.969 #SUP 0.97 471 1.833 2.206 34.843 3 U 2.544E+06 0.000E+00 e 0 565 566 564 #QU 0.681 #SUP 0.68 472 1.297 2.204 34.682 3 U 5.855E+05 0.000E+00 e 0 567 566 564 #QU 0.689 #SUP 0.69 473 1.536 2.182 34.611 4 U 3.539E+04 0.000E+00 e 0 0 0 0 474 7.622 1.844 34.603 3 U 7.580E+04 0.000E+00 e 0 175 565 564 #QU 0.564 #SUP 0.56 475 9.960 1.837 34.743 3 U 2.902E+04 0.000E+00 e 0 107 565 564 #QU 0.907 #SUP 0.91 476 2.182 1.835 34.727 3 U 1.920E+06 0.000E+00 e 0 566 565 564 #QU 0.995 #SUP 1.00 477 1.299 1.839 34.702 3 U 4.010E+05 0.000E+00 e 0 567 565 564 #QU 0.969 #SUP 0.97 478 3.189 2.171 34.535 3 U 5.274E+04 0.000E+00 e 0 523 566 564 #QU 0.648 #SUP 0.65 479 7.567 2.121 34.080 3 U 3.661E+04 0.000E+00 e 0 823 689 569 #QU 0.543 #SUP 0.54 480 9.022 3.136 33.796 3 U 3.848E+04 0.000E+00 e 0 113 619 123 #QU 0.929 #SUP 0.93 481 7.215 3.023 33.942 3 U 1.404E+05 0.000E+00 e 0 745 618 123 #QU 0.840 #SUP 0.84 482 3.739 2.272 33.927 3 U 2.825E+05 0.000E+00 e 0 488 690 569 #QU 0.936 #SUP 0.94 483 2.141 2.274 34.038 3 U 4.021E+06 0.000E+00 e 0 576 690 569 #VC 0.43296 #QU 0.585 #SUP 0.97 689 690 569 #VC 0.56704 #QU 0.925 #SUP 0.97 484 7.310 2.269 33.973 3 U 1.067E+05 0.000E+00 e 0 44 690 569 #QU 0.964 #SUP 0.96 485 7.308 2.147 33.922 3 U 1.334E+05 0.000E+00 e 0 44 689 569 #QU 0.984 #SUP 0.98 486 3.741 2.139 33.993 3 U 2.568E+05 0.000E+00 e 0 488 689 569 #QU 0.981 #SUP 0.98 487 2.256 2.140 33.983 3 U 4.390E+06 0.000E+00 e 0 575 689 569 #VC 0.33816 #QU 0.400 #SUP 0.98 690 689 569 #VC 0.66184 #QU 0.971 #SUP 0.98 488 7.212 3.130 33.654 3 U 1.745E+05 0.000E+00 e 0 745 619 123 #QU 0.994 #SUP 0.99 489 6.864 3.125 33.659 3 U 2.678E+05 0.000E+00 e 0 751 619 123 #QU 0.993 #SUP 0.99 490 4.717 3.128 33.669 3 U 2.917E+05 0.000E+00 e 0 617 619 123 #QU 0.819 #SUP 0.82 491 3.015 3.127 33.694 3 U 3.591E+06 0.000E+00 e 0 618 619 123 #QU 0.967 #SUP 0.97 492 0.852 3.127 33.644 3 U 2.575E+05 0.000E+00 e 0 484 619 123 #QU 0.983 #SUP 0.98 493 6.860 3.022 33.639 3 U 1.458E+05 0.000E+00 e 0 751 618 123 #QU 0.997 #SUP 1.00 494 4.719 3.016 33.649 3 U 3.584E+05 0.000E+00 e 0 617 618 123 #QU 0.817 #SUP 0.82 495 3.120 3.019 33.745 3 U 3.605E+06 0.000E+00 e 0 619 618 123 #QU 0.955 #SUP 0.95 496 0.858 3.019 33.659 3 U 3.173E+05 0.000E+00 e 0 484 618 123 #QU 0.974 #SUP 0.97 497 7.355 1.938 32.899 3 U 3.153E+05 0.000E+00 e 0 159 446 166 #QU 0.996 #SUP 1.00 498 3.905 1.943 32.733 3 U 4.184E+05 0.000E+00 e 0 447 446 166 #QU 0.698 #SUP 0.70 499 0.833 1.939 32.914 3 U 8.756E+05 0.000E+00 e 0 652 446 166 #VC 0.38473 #QU 0.217 #SUP 0.66 683 446 166 #VC 0.61527 #QU 0.562 #SUP 0.66 500 8.339 1.939 32.919 3 U 2.567E+04 0.000E+00 e 0 270 446 166 #QU 0.932 #SUP 0.93 501 3.947 1.684 32.700 3 U 3.138E+05 0.000E+00 e 0 432 433 431 #QU 0.993 #SUP 0.99 502 0.674 1.677 32.718 3 U 4.990E+05 0.000E+00 e 0 665 433 431 #QU 0.856 #SUP 0.86 503 8.446 1.965 32.560 3 U 7.156E+04 0.000E+00 e 0 1 465 158 #VC 0.35465 #QU 0.433 #SUP 1.00 262 465 158 #VC 0.64535 #QU 0.998 #SUP 1.00 504 7.870 1.962 32.575 3 U 1.921E+05 0.000E+00 e 0 150 465 158 #QU 0.999 #SUP 1.00 505 6.863 1.960 32.525 3 U 2.578E+05 0.000E+00 e 0 751 465 158 #QU 0.997 #SUP 1.00 506 4.593 1.962 32.500 3 U 2.535E+05 0.000E+00 e 0 463 465 158 #QU 0.996 #SUP 1.00 507 8.445 1.853 32.510 3 U 2.186E+05 0.000E+00 e 0 262 464 158 #QU 0.995 #SUP 1.00 508 7.865 1.849 32.442 3 U 1.841E+05 0.000E+00 e 0 150 464 158 #QU 0.975 #SUP 0.97 509 4.590 1.851 32.535 3 U 3.660E+05 0.000E+00 e 0 463 464 158 #QU 0.984 #SUP 0.98 510 6.861 1.844 32.580 3 U 2.042E+05 0.000E+00 e 0 751 464 158 #QU 0.967 #SUP 0.97 511 8.565 1.695 32.525 3 U 3.676E+05 0.000E+00 e 0 213 429 220 #QU 0.987 #SUP 0.99 512 8.362 1.688 32.530 3 U 6.711E+05 0.000E+00 e 0 206 429 220 #VC 0.29180 #QU 0.365 #SUP 0.98 206 433 431 #VC 0.70820 #QU 0.969 #SUP 0.98 513 4.611 1.690 32.464 3 U 5.536E+05 0.000E+00 e 0 430 429 220 #QU 0.925 #SUP 0.93 514 1.482 1.691 32.489 3 U 2.518E+06 0.000E+00 e 0 540 429 220 #QU 0.942 #SUP 0.94 515 0.496 1.687 32.646 3 U 6.917E+05 0.000E+00 e 0 664 433 431 #QU 0.987 #SUP 0.99 516 7.835 3.513 32.322 3 U 2.498E+05 0.000E+00 e 0 198 630 205 #QU 1.000 #SUP 1.00 517 4.035 3.518 32.402 3 U 8.359E+04 0.000E+00 e 0 631 630 205 #QU 0.901 #SUP 0.90 518 3.297 3.519 32.287 3 U 1.023E+06 0.000E+00 e 0 629 630 205 #QU 0.993 #SUP 0.99 519 4.040 3.299 32.297 3 U 3.046E+05 0.000E+00 e 0 631 629 205 #QU 0.979 #SUP 0.98 520 7.831 3.295 32.302 3 U 3.290E+05 0.000E+00 e 0 198 629 205 #QU 0.990 #SUP 0.99 521 3.477 3.292 32.312 4 U 1.910E+06 0.000E+00 e 0 0 0 0 522 9.547 3.236 32.171 3 U 3.762E+04 0.000E+00 e 0 91 480 59 #QU 0.895 #SUP 0.90 523 9.544 2.847 32.150 3 U 3.282E+05 0.000E+00 e 0 91 470 98 #QU 0.959 #SUP 0.96 524 0.496 2.846 32.206 3 U 2.200E+05 0.000E+00 e 0 664 470 98 #QU 0.956 #SUP 0.96 525 7.452 2.373 32.231 3 U 7.409E+04 0.000E+00 e 0 60 418 419 #VC 0.56307 #QU 0.959 #SUP 0.99 7 506 503 #VC 0.43693 #QU 0.744 #SUP 0.99 526 4.349 2.380 32.112 3 U 1.158E+06 0.000E+00 e 0 417 418 419 #VC 0.52632 #QU 0.949 #SUP 0.99 505 506 503 #VC 0.47368 #QU 0.854 #SUP 0.99 527 2.118 2.368 32.327 3 U 1.809E+06 0.000E+00 e 0 702 506 503 #QU 0.574 #SUP 0.57 528 4.072 2.303 32.171 3 U 9.957E+05 0.000E+00 e 0 434 435 437 #QU 0.963 #SUP 0.96 529 0.818 2.299 32.271 3 U 9.872E+04 0.000E+00 e 0 652 435 437 #VC 0.51716 #QU 0.820 #SUP 0.98 683 435 437 #VC 0.48284 #QU 0.876 #SUP 0.98 530 9.702 2.227 32.347 3 U 3.574E+05 0.000E+00 e 0 99 500 497 #QU 0.924 #SUP 0.92 531 4.459 2.221 32.367 3 U 8.464E+05 0.000E+00 e 0 499 500 497 #QU 0.968 #SUP 0.97 532 7.448 1.997 32.251 3 U 1.218E+05 0.000E+00 e 0 60 420 419 #QU 0.996 #SUP 1.00 533 4.349 1.996 32.287 3 U 2.917E+05 0.000E+00 e 0 417 420 419 #QU 0.993 #SUP 0.99 534 4.081 1.956 32.347 3 U 3.394E+05 0.000E+00 e 0 434 439 437 #QU 0.921 #SUP 0.92 535 2.665 1.902 32.186 3 U 6.752E+04 0.000E+00 e 0 860 866 511 #QU 0.704 #SUP 0.70 536 7.808 1.893 32.307 3 U 1.374E+05 0.000E+00 e 0 804 561 559 #QU 0.910 #SUP 0.91 537 2.858 1.897 32.246 3 U 2.827E+05 0.000E+00 e 0 473 561 559 #QU 0.962 #SUP 0.96 538 1.512 1.894 32.266 4 U 6.705E+05 0.000E+00 e 0 0 0 0 539 3.037 1.857 32.322 3 U 6.727E+04 0.000E+00 e 0 413 464 158 #QU 0.893 #SUP 0.89 540 2.949 1.691 32.342 3 U 3.556E+04 0.000E+00 e 0 538 429 220 #QU 0.951 #SUP 0.95 541 9.535 3.828 31.988 3 U 1.099E+05 0.000E+00 e 0 91 472 98 #QU 0.599 #SUP 0.60 542 4.858 3.801 31.953 3 U 5.794E+05 0.000E+00 e 0 471 472 98 #QU 0.889 #SUP 0.89 543 2.840 3.796 32.089 3 U 1.680E+06 0.000E+00 e 0 470 472 98 #QU 0.950 #SUP 0.95 544 0.497 3.799 31.867 3 U 7.187E+04 0.000E+00 e 0 664 472 98 #QU 0.944 #SUP 0.94 545 7.449 3.302 32.089 3 U 2.490E+04 0.000E+00 e 0 60 629 205 #QU 0.742 #SUP 0.74 546 3.601 3.240 32.144 3 U 5.754E+05 0.000E+00 e 0 482 480 59 #QU 0.979 #SUP 0.98 547 2.999 3.239 32.008 3 U 2.716E+05 0.000E+00 e 0 530 480 59 #QU 0.713 #SUP 0.71 548 7.208 3.239 32.038 3 U 7.706E+05 0.000E+00 e 0 745 480 59 #VC 0.51362 #QU 0.696 #SUP 0.91 20 480 59 #VC 0.48638 #QU 0.688 #SUP 0.91 549 6.804 3.238 31.993 3 U 2.088E+05 0.000E+00 e 0 52 480 59 #QU 0.924 #SUP 0.92 550 2.751 3.237 31.948 3 U 2.130E+06 0.000E+00 e 0 481 480 59 #QU 0.985 #SUP 0.98 551 4.842 2.846 32.079 3 U 5.394E+05 0.000E+00 e 0 471 470 98 #QU 0.997 #SUP 1.00 552 3.795 2.845 32.139 3 U 2.198E+06 0.000E+00 e 0 472 470 98 #QU 0.946 #SUP 0.95 553 7.215 2.754 32.084 3 U 3.946E+05 0.000E+00 e 0 745 481 59 #VC 0.30396 #QU 0.488 #SUP 0.90 20 481 59 #VC 0.41186 #QU 0.696 #SUP 0.90 182 481 59 #VC 0.28418 #QU 0.373 #SUP 0.90 554 9.535 2.749 32.053 3 U 7.894E+04 0.000E+00 e 0 91 481 59 #QU 0.945 #SUP 0.94 555 6.796 2.745 32.064 3 U 3.063E+05 0.000E+00 e 0 52 481 59 #QU 0.989 #SUP 0.99 556 3.594 2.736 31.943 3 U 1.482E+05 0.000E+00 e 0 482 481 59 #QU 0.936 #SUP 0.94 557 2.008 2.381 32.074 3 U 2.639E+06 0.000E+00 e 0 420 418 419 #VC 0.50074 #QU 0.862 #SUP 0.98 701 506 503 #VC 0.49926 #QU 0.859 #SUP 0.98 558 3.918 2.302 32.006 3 U 2.450E+05 0.000E+00 e 0 675 435 437 #QU 0.912 #SUP 0.91 559 1.946 2.305 32.084 3 U 4.422E+06 0.000E+00 e 0 439 435 437 #QU 0.969 #SUP 0.97 560 1.986 2.234 31.836 4 U 2.877E+06 0.000E+00 e 0 0 0 0 561 8.542 1.947 31.968 3 U 5.624E+04 0.000E+00 e 0 78 439 437 #QU 0.905 #SUP 0.90 562 8.281 1.924 32.154 3 U 6.354E+04 0.000E+00 e 0 63 866 511 #QU 0.548 #SUP 0.55 563 3.784 1.906 31.877 3 U 1.299E+05 0.000E+00 e 0 711 866 511 #QU 0.986 #SUP 0.99 564 7.420 3.780 31.562 4 U 6.174E+04 0.000E+00 e 0 0 0 0 565 7.460 2.237 31.775 3 U 8.457E+04 0.000E+00 e 0 7 501 503 #QU 0.976 #SUP 0.98 566 2.373 2.240 31.800 3 U 3.391E+06 0.000E+00 e 0 506 501 503 #QU 0.967 #SUP 0.97 567 3.031 3.782 31.459 3 U 1.480E+06 0.000E+00 e 0 635 636 105 #QU 0.977 #SUP 0.98 568 9.690 3.774 31.446 3 U 4.958E+04 0.000E+00 e 0 99 636 105 #QU 0.993 #SUP 0.99 569 7.428 3.045 31.360 4 U 2.511E+05 0.000E+00 e 0 0 0 0 #QU 0.189 570 4.915 3.037 31.360 3 U 3.681E+05 0.000E+00 e 0 637 635 105 #QU 0.981 #SUP 0.98 571 3.769 3.037 31.426 3 U 1.598E+06 0.000E+00 e 0 636 635 105 #QU 0.986 #SUP 0.99 572 9.703 3.030 31.451 3 U 2.517E+05 0.000E+00 e 0 99 635 105 #QU 0.966 #SUP 0.97 573 3.196 2.749 31.350 3 U 3.387E+06 0.000E+00 e 0 624 623 228 #QU 0.970 #SUP 0.97 574 4.315 2.226 31.436 3 U 8.168E+05 0.000E+00 e 0 719 727 725 #QU 0.881 #SUP 0.88 575 3.502 2.213 31.350 3 U 2.563E+05 0.000E+00 e 0 869 727 725 #QU 0.996 #SUP 1.00 576 1.889 2.218 31.365 3 U 3.135E+06 0.000E+00 e 0 726 727 725 #QU 0.986 #SUP 0.99 577 8.154 2.041 31.345 3 U 5.724E+04 0.000E+00 e 0 142 856 149 #QU 0.442 #SUP 0.44 578 3.496 1.883 31.426 3 U 2.017E+05 0.000E+00 e 0 869 726 725 #QU 0.996 #SUP 1.00 579 2.220 3.775 31.238 4 U 3.434E+04 0.000E+00 e 0 0 0 0 #QU 0.047 580 8.358 3.197 31.142 3 U 2.274E+05 0.000E+00 e 0 221 624 228 #QU 0.987 #SUP 0.99 581 3.977 3.193 31.173 3 U 6.018E+05 0.000E+00 e 0 625 624 228 #QU 0.966 #SUP 0.97 582 2.745 3.195 31.198 3 U 3.779E+06 0.000E+00 e 0 623 624 228 #QU 0.994 #SUP 0.99 583 8.566 3.190 31.223 3 U 2.457E+05 0.000E+00 e 0 213 624 228 #QU 0.987 #SUP 0.99 584 3.821 3.187 31.243 4 U 1.722E+05 0.000E+00 e 0 0 0 0 #QU 0.009 585 8.564 2.752 31.223 3 U 1.168E+05 0.000E+00 e 0 213 623 228 #QU 0.997 #SUP 1.00 586 8.363 2.753 31.218 3 U 4.264E+05 0.000E+00 e 0 221 623 228 #QU 0.996 #SUP 1.00 587 3.974 2.752 31.087 3 U 2.721E+05 0.000E+00 e 0 625 623 228 #QU 0.898 #SUP 0.90 588 4.468 2.055 31.029 3 U 3.580E+05 0.000E+00 e 0 443 856 149 #QU 0.890 #SUP 0.89 589 4.304 1.873 31.051 3 U 6.382E+05 0.000E+00 e 0 402 857 405 #VC 0.64197 #QU 0.967 #SUP 0.98 719 726 725 #VC 0.35803 #QU 0.539 #SUP 0.98 590 2.195 1.879 31.117 3 U 4.147E+06 0.000E+00 e 0 547 857 405 #VC 0.61218 #QU 0.979 #SUP 0.99 727 726 725 #VC 0.38782 #QU 0.620 #SUP 0.99 591 8.309 1.735 31.208 3 U 5.755E+05 0.000E+00 e 0 237 853 244 #QU 0.886 #SUP 0.89 592 3.124 1.737 31.163 3 U 4.984E+05 0.000E+00 e 0 851 853 244 #QU 0.920 #SUP 0.92 593 4.479 1.608 31.077 3 U 1.944E+05 0.000E+00 e 0 443 855 149 #QU 0.994 #SUP 0.99 594 7.987 3.065 30.904 3 U 1.296E+05 0.000E+00 e 0 124 521 131 #QU 0.903 #SUP 0.90 595 4.254 3.056 30.950 3 U 6.030E+05 0.000E+00 e 0 520 521 131 #QU 0.981 #SUP 0.98 596 1.317 3.015 30.975 3 U 3.455E+05 0.000E+00 e 0 705 622 174 #QU 0.909 #SUP 0.91 597 2.629 3.013 30.980 3 U 1.880E+06 0.000E+00 e 0 621 622 174 #QU 0.979 #SUP 0.98 598 7.258 2.997 30.919 3 U 2.409E+05 0.000E+00 e 0 167 622 174 #QU 0.959 #SUP 0.96 599 5.260 2.902 30.990 3 U 3.988E+04 0.000E+00 e 0 519 522 131 #QU 0.773 #SUP 0.77 600 7.986 2.897 30.839 3 U 2.121E+05 0.000E+00 e 0 124 522 131 #QU 0.990 #SUP 0.99 601 4.251 2.895 30.884 3 U 5.304E+05 0.000E+00 e 0 520 522 131 #QU 0.964 #SUP 0.96 602 7.255 2.635 30.960 3 U 3.044E+05 0.000E+00 e 0 167 621 174 #QU 0.997 #SUP 1.00 603 4.109 2.635 30.985 3 U 5.322E+05 0.000E+00 e 0 620 621 174 #QU 0.882 #SUP 0.88 604 3.006 2.632 30.934 3 U 2.840E+06 0.000E+00 e 0 622 621 174 #QU 1.000 #SUP 1.00 605 1.320 2.634 30.960 3 U 5.557E+05 0.000E+00 e 0 705 621 174 #QU 0.989 #SUP 0.99 606 8.160 2.071 30.803 3 U 8.371E+04 0.000E+00 e 0 142 856 149 #QU 0.634 #SUP 0.63 607 3.256 2.058 30.980 3 U 1.746E+05 0.000E+00 e 0 552 856 149 #QU 0.999 #SUP 1.00 608 2.787 2.064 31.005 3 U 3.304E+04 0.000E+00 e 0 668 856 149 #QU 0.982 #SUP 0.98 609 1.600 2.065 31.005 3 U 2.355E+06 0.000E+00 e 0 855 856 149 #QU 0.940 #SUP 0.94 610 8.143 1.612 30.939 3 U 1.798E+05 0.000E+00 e 0 142 855 149 #QU 0.997 #SUP 1.00 611 3.257 1.610 31.045 3 U 1.464E+05 0.000E+00 e 0 552 855 149 #QU 0.999 #SUP 1.00 612 2.774 1.612 30.955 3 U 1.858E+05 0.000E+00 e 0 668 855 149 #QU 0.845 #SUP 0.85 613 2.052 1.607 31.035 3 U 2.103E+06 0.000E+00 e 0 856 855 149 #QU 0.970 #SUP 0.97 614 7.037 3.292 30.570 3 U 4.751E+04 0.000E+00 e 0 747 639 426 #QU 0.687 #SUP 0.69 615 4.847 3.271 30.772 3 U 3.878E+05 0.000E+00 e 0 640 639 426 #QU 0.975 #SUP 0.98 616 3.124 3.270 30.686 3 U 4.125E+06 0.000E+00 e 0 638 639 426 #QU 0.995 #SUP 0.99 617 7.034 3.124 30.638 3 U 7.456E+04 0.000E+00 e 0 747 638 426 #QU 0.997 #SUP 1.00 618 4.856 3.129 30.666 3 U 3.066E+05 0.000E+00 e 0 640 638 426 #QU 0.993 #SUP 0.99 619 3.260 3.128 30.636 3 U 4.522E+06 0.000E+00 e 0 639 638 426 #QU 0.943 #SUP 0.94 620 7.790 1.815 30.757 3 U 6.799E+04 0.000E+00 e 0 190 526 181 #QU 0.944 #SUP 0.94 621 4.303 1.807 30.701 3 U 3.527E+05 0.000E+00 e 0 525 526 181 #QU 0.940 #SUP 0.94 622 1.563 1.804 30.656 3 U 2.451E+06 0.000E+00 e 0 545 526 181 #QU 0.987 #SUP 0.99 623 7.622 1.798 30.686 3 U 2.245E+05 0.000E+00 e 0 175 526 181 #QU 0.976 #SUP 0.98 624 7.777 1.789 30.560 3 U 7.045E+04 0.000E+00 e 0 190 526 181 #QU 0.609 #SUP 0.61 625 7.051 3.252 30.302 3 U 5.109E+04 0.000E+00 e 0 747 639 426 #QU 0.372 #SUP 0.37 626 4.264 1.947 30.322 3 U 3.394E+05 0.000E+00 e 0 440 442 85 #QU 0.253 #SUP 0.25 627 6.861 3.662 29.978 3 U 3.337E+04 0.000E+00 e 0 751 627 284 #QU 0.924 #SUP 0.92 628 7.842 3.652 29.973 3 U 9.266E+04 0.000E+00 e 0 198 627 284 #QU 0.865 #SUP 0.87 629 7.206 3.652 30.001 3 U 1.055E+05 0.000E+00 e 0 745 627 284 #QU 0.996 #SUP 1.00 630 3.128 3.651 29.963 3 U 2.156E+06 0.000E+00 e 0 626 627 284 #QU 0.998 #SUP 1.00 631 2.740 3.649 30.069 4 U 6.557E+04 0.000E+00 e 0 0 0 0 632 8.590 3.132 29.963 3 U 5.259E+05 0.000E+00 e 0 278 626 284 #QU 0.995 #SUP 1.00 633 4.233 2.126 29.998 3 U 4.792E+05 0.000E+00 e 0 440 441 85 #QU 0.981 #SUP 0.98 634 1.920 2.125 29.973 3 U 2.989E+06 0.000E+00 e 0 442 441 85 #QU 0.953 #SUP 0.95 635 4.242 1.934 30.064 3 U 3.668E+05 0.000E+00 e 0 440 442 85 #QU 0.981 #SUP 0.98 636 2.134 1.933 30.084 3 U 3.976E+06 0.000E+00 e 0 441 442 85 #QU 0.951 #SUP 0.95 637 8.588 3.651 29.901 3 U 6.030E+05 0.000E+00 e 0 278 627 284 #QU 0.979 #SUP 0.98 638 5.064 3.654 29.906 3 U 2.658E+05 0.000E+00 e 0 628 627 284 #QU 0.974 #SUP 0.97 639 3.263 3.652 29.906 4 U 5.347E+05 0.000E+00 e 0 0 0 0 640 7.216 3.133 29.946 3 U 2.644E+05 0.000E+00 e 0 745 626 284 #QU 0.954 #SUP 0.95 641 6.860 3.133 29.745 3 U 1.252E+05 0.000E+00 e 0 751 626 284 #QU 0.938 #SUP 0.94 642 5.065 3.134 29.916 3 U 5.805E+05 0.000E+00 e 0 628 626 284 #QU 0.985 #SUP 0.99 643 3.642 3.133 29.946 3 U 2.579E+06 0.000E+00 e 0 627 626 284 #QU 0.975 #SUP 0.97 644 8.550 2.119 29.921 3 U 1.232E+05 0.000E+00 e 0 78 441 85 #QU 0.974 #SUP 0.97 645 8.549 1.925 29.952 3 U 3.143E+05 0.000E+00 e 0 78 442 85 #QU 0.994 #SUP 0.99 646 8.159 1.924 29.936 3 U 7.562E+04 0.000E+00 e 0 142 442 85 #QU 0.816 #SUP 0.82 647 8.560 3.053 29.471 4 U 8.423E+04 0.000E+00 e 0 0 0 0 648 2.865 3.037 29.507 3 U 2.968E+06 0.000E+00 e 0 412 411 236 #QU 0.990 #SUP 0.99 649 0.493 3.040 29.547 3 U 1.060E+05 0.000E+00 e 0 664 411 236 #QU 0.974 #SUP 0.97 650 9.531 3.022 29.537 3 U 3.453E+04 0.000E+00 e 0 91 411 236 #QU 0.906 #SUP 0.91 651 8.588 2.873 29.492 3 U 4.070E+04 0.000E+00 e 0 278 412 236 #QU 0.880 #SUP 0.88 652 8.332 2.869 29.436 3 U 8.205E+05 0.000E+00 e 0 229 412 236 #QU 0.996 #SUP 1.00 653 3.028 2.868 29.461 3 U 3.446E+06 0.000E+00 e 0 411 412 236 #QU 0.994 #SUP 0.99 654 8.335 3.035 29.384 3 U 6.982E+05 0.000E+00 e 0 229 411 236 #QU 0.990 #SUP 0.99 655 3.802 3.041 29.334 3 U 2.593E+05 0.000E+00 e 0 410 411 236 #QU 0.839 #SUP 0.84 656 5.815 3.034 29.304 3 U 4.816E+04 0.000E+00 e 0 469 411 236 #QU 0.955 #SUP 0.96 657 9.537 2.870 29.319 3 U 1.171E+05 0.000E+00 e 0 91 412 236 #QU 0.943 #SUP 0.94 658 3.808 2.871 29.271 3 U 4.562E+05 0.000E+00 e 0 410 412 236 #QU 0.916 #SUP 0.92 659 0.494 2.872 29.289 3 U 2.415E+05 0.000E+00 e 0 664 412 236 #QU 0.943 #SUP 0.94 660 1.423 1.962 29.193 3 U 1.957E+06 0.000E+00 e 0 487 486 43 #QU 0.996 #SUP 1.00 661 7.438 1.958 29.132 3 U 1.372E+05 0.000E+00 e 0 36 486 43 #QU 0.973 #SUP 0.97 662 8.423 1.423 29.132 3 U 3.050E+04 0.000E+00 e 0 28 487 43 #QU 0.949 #SUP 0.95 663 7.447 1.427 29.218 3 U 3.714E+05 0.000E+00 e 0 36 487 43 #QU 0.811 #SUP 0.81 664 6.779 1.426 29.329 3 U 3.059E+04 0.000E+00 e 0 52 487 43 #QU 0.683 #SUP 0.68 665 3.878 1.429 29.154 3 U 2.019E+05 0.000E+00 e 0 485 487 43 #QU 0.993 #SUP 0.99 666 3.738 1.425 29.188 3 U 8.825E+04 0.000E+00 e 0 478 487 43 #VC 0.57291 #QU 0.930 #SUP 0.98 634 487 43 #VC 0.42709 #QU 0.687 #SUP 0.98 667 3.495 1.429 29.208 3 U 2.944E+05 0.000E+00 e 0 869 487 43 #QU 0.993 #SUP 0.99 668 1.952 1.425 29.218 3 U 2.246E+06 0.000E+00 e 0 486 487 43 #QU 0.988 #SUP 0.99 669 1.827 1.422 29.359 3 U 4.054E+05 0.000E+00 e 0 642 487 43 #QU 0.937 #SUP 0.94 670 3.495 1.962 29.126 3 U 2.672E+05 0.000E+00 e 0 869 486 43 #QU 0.963 #SUP 0.96 671 4.380 1.816 28.899 3 U 4.109E+05 0.000E+00 e 0 740 741 739 #QU 0.918 #SUP 0.92 672 1.816 1.994 28.838 3 U 2.752E+06 0.000E+00 e 0 741 742 739 #QU 0.959 #SUP 0.96 673 1.010 1.994 28.696 3 U 1.406E+05 0.000E+00 e 0 854 742 739 #QU 0.936 #SUP 0.94 674 2.388 1.817 28.636 3 U 3.567E+05 0.000E+00 e 0 744 741 739 #QU 0.785 #SUP 0.78 675 1.987 1.816 28.666 3 U 2.316E+06 0.000E+00 e 0 742 741 739 #QU 0.994 #SUP 0.99 676 0.998 1.819 28.712 3 U 1.385E+05 0.000E+00 e 0 854 741 739 #QU 1.000 #SUP 1.00 677 2.949 1.603 28.582 3 U 1.230E+05 0.000E+00 e 0 538 842 534 #QU 0.933 #SUP 0.93 678 1.373 1.597 28.737 3 U 1.239E+06 0.000E+00 e 0 541 842 534 #QU 0.868 #SUP 0.87 679 4.622 1.555 28.617 3 U 7.779E+04 0.000E+00 e 0 430 840 534 #QU 0.989 #SUP 0.99 680 1.363 1.558 28.615 3 U 1.238E+06 0.000E+00 e 0 541 840 534 #QU 0.997 #SUP 1.00 681 9.977 1.327 28.666 3 U 1.693E+05 0.000E+00 e 0 107 567 118 #QU 0.538 #SUP 0.54 682 3.167 1.317 28.596 3 U 4.747E+05 0.000E+00 e 0 523 567 118 #QU 0.788 #SUP 0.79 683 1.838 1.318 28.626 3 U 3.243E+05 0.000E+00 e 0 565 567 118 #QU 0.871 #SUP 0.87 684 9.973 1.297 28.586 3 U 1.517E+05 0.000E+00 e 0 107 567 118 #QU 0.941 #SUP 0.94 685 4.372 2.002 28.544 3 U 4.452E+05 0.000E+00 e 0 740 742 739 #QU 0.843 #SUP 0.84 686 3.584 1.804 28.589 3 U 1.033E+05 0.000E+00 e 0 693 741 739 #QU 0.837 #SUP 0.84 687 8.554 1.597 28.539 3 U 4.519E+04 0.000E+00 e 0 213 842 534 #QU 0.970 #SUP 0.97 688 4.621 1.591 28.463 3 U 6.239E+04 0.000E+00 e 0 430 842 534 #QU 0.980 #SUP 0.98 689 2.182 1.318 28.564 3 U 4.924E+05 0.000E+00 e 0 566 567 118 #QU 0.803 #SUP 0.80 690 2.957 1.561 28.291 3 U 4.415E+04 0.000E+00 e 0 538 840 534 #QU 0.825 #SUP 0.83 691 9.973 1.282 28.281 3 U 1.336E+05 0.000E+00 e 0 107 567 118 #QU 0.442 #SUP 0.44 692 6.977 3.125 27.492 3 U 2.348E+05 0.000E+00 e 0 750 517 518 #QU 0.941 #SUP 0.94 693 5.249 3.125 27.608 3 U 6.308E+05 0.000E+00 e 0 519 517 518 #QU 0.937 #SUP 0.94 694 7.623 3.117 27.527 3 U 3.754E+04 0.000E+00 e 0 175 517 518 #QU 0.931 #SUP 0.93 695 3.769 2.236 27.630 3 U 3.845E+05 0.000E+00 e 0 660 862 657 #QU 0.866 #SUP 0.87 696 5.066 2.106 27.557 4 U 1.232E+05 0.000E+00 e 0 0 0 0 697 4.332 2.024 27.413 3 U 4.074E+05 0.000E+00 e 0 508 861 708 #QU 0.806 #SUP 0.81 698 8.547 2.003 27.497 3 U 3.857E+04 0.000E+00 e 0 78 674 670 #QU 0.985 #SUP 0.98 699 7.250 1.478 27.468 3 U 7.684E+04 0.000E+00 e 0 753 859 477 #VC 0.53267 #QU 0.980 #SUP 1.00 182 859 477 #VC 0.46733 #QU 0.754 #SUP 1.00 700 1.556 3.123 27.228 3 U 1.903E+05 0.000E+00 e 0 545 517 518 #QU 0.427 #SUP 0.43 701 4.906 2.239 27.405 4 U 7.001E+04 0.000E+00 e 0 0 0 0 702 4.337 2.236 27.354 3 U 1.378E+05 0.000E+00 e 0 417 862 657 #QU 0.983 #SUP 0.98 703 4.125 2.236 27.364 4 U 1.530E+05 0.000E+00 e 0 0 0 0 704 3.940 2.236 27.410 3 U 5.426E+05 0.000E+00 e 0 661 862 657 #VC 0.51543 #QU 1.000 #SUP 1.00 675 673 670 #VC 0.48457 #QU 0.940 #SUP 1.00 705 2.371 2.237 27.349 3 U 9.673E+05 0.000E+00 e 0 418 862 657 #QU 0.982 #SUP 0.98 706 2.010 2.236 27.385 3 U 2.643E+06 0.000E+00 e 0 420 862 657 #VC 0.48171 #QU 0.927 #SUP 1.00 674 673 670 #VC 0.51829 #QU 0.998 #SUP 1.00 707 7.442 2.109 27.339 3 U 1.694E+05 0.000E+00 e 0 7 702 700 #QU 0.746 #SUP 0.75 708 4.325 2.108 27.254 4 U 4.413E+05 0.000E+00 e 0 0 0 0 709 2.353 2.109 27.314 3 U 2.599E+06 0.000E+00 e 0 506 702 700 #QU 0.843 #SUP 0.84 710 2.236 2.020 27.405 3 U 5.072E+06 0.000E+00 e 0 673 674 670 #QU 0.924 #SUP 0.92 711 4.071 2.013 27.289 3 U 6.478E+05 0.000E+00 e 0 712 861 708 #QU 0.965 #SUP 0.96 712 3.786 2.015 27.324 3 U 1.041E+06 0.000E+00 e 0 711 861 708 #QU 0.995 #SUP 0.99 713 8.130 1.535 27.364 3 U 2.031E+05 0.000E+00 e 0 142 680 551 #QU 0.903 #SUP 0.90 714 7.093 1.532 27.299 3 U 2.563E+04 0.000E+00 e 0 752 680 551 #QU 0.992 #SUP 0.99 715 4.471 1.534 27.364 3 U 4.355E+05 0.000E+00 e 0 443 680 551 #QU 0.956 #SUP 0.96 716 3.253 1.534 27.480 3 U 6.449E+05 0.000E+00 e 0 552 680 551 #QU 0.969 #SUP 0.97 717 7.258 1.523 27.370 4 U 8.299E+04 0.000E+00 e 0 0 0 0 718 2.860 1.480 27.357 3 U 2.784E+05 0.000E+00 e 0 473 859 477 #QU 0.986 #SUP 0.99 719 8.431 2.725 27.066 3 U 3.251E+04 0.000E+00 e 0 28 632 35 #QU 0.529 #SUP 0.53 720 4.719 2.022 27.217 3 U 9.727E+04 0.000E+00 e 0 706 861 708 #QU 0.929 #SUP 0.93 721 2.657 2.013 27.121 3 U 2.512E+04 0.000E+00 e 0 860 861 708 #QU 0.790 #SUP 0.79 722 3.881 1.962 27.131 3 U 8.404E+05 0.000E+00 e 0 694 696 698 #QU 0.579 #SUP 0.58 723 2.212 1.949 27.061 3 U 2.957E+06 0.000E+00 e 0 727 728 724 #VC 0.56228 #QU 1.000 #SUP 1.00 500 696 698 #VC 0.43772 #QU 0.778 #SUP 1.00 724 3.497 1.948 27.091 3 U 7.638E+05 0.000E+00 e 0 869 728 724 #QU 1.000 #SUP 1.00 725 7.774 1.562 27.020 3 U 6.078E+04 0.000E+00 e 0 190 545 543 #QU 0.728 #SUP 0.73 726 4.306 1.561 26.955 3 U 3.268E+05 0.000E+00 e 0 644 557 555 #VC 0.33319 #QU 0.261 #SUP 0.98 525 545 543 #VC 0.66681 #QU 0.968 #SUP 0.98 727 0.809 1.565 26.965 3 U 4.149E+04 0.000E+00 e 0 652 557 555 #QU 0.919 #SUP 0.92 728 0.780 1.477 27.126 3 U 2.204E+05 0.000E+00 e 0 651 653 647 #QU 0.365 #SUP 0.36 729 8.404 3.457 26.732 3 U 8.966E+04 0.000E+00 e 0 28 633 35 #QU 0.967 #SUP 0.97 730 3.742 3.463 26.676 3 U 5.664E+05 0.000E+00 e 0 634 633 35 #QU 0.794 #SUP 0.79 731 2.718 3.462 26.697 3 U 2.053E+06 0.000E+00 e 0 632 633 35 #QU 0.991 #SUP 0.99 732 3.456 2.732 26.676 3 U 1.986E+06 0.000E+00 e 0 633 632 35 #QU 0.949 #SUP 0.95 733 1.303 2.733 26.681 4 U 1.900E+05 0.000E+00 e 0 0 0 0 #QU 0.025 734 3.750 2.726 26.678 3 U 5.486E+05 0.000E+00 e 0 634 632 35 #VC 0.68129 #QU 0.954 #SUP 0.97 691 632 35 #VC 0.31871 #QU 0.379 #SUP 0.97 735 8.101 2.716 26.762 3 U 5.866E+04 0.000E+00 e 0 4 632 35 #QU 0.970 #SUP 0.97 736 6.960 2.708 26.823 3 U 5.876E+04 0.000E+00 e 0 749 632 35 #QU 0.867 #SUP 0.87 737 6.960 1.945 26.888 3 U 3.825E+04 0.000E+00 e 0 831 728 724 #QU 0.877 #SUP 0.88 738 3.881 1.815 26.676 3 U 2.914E+05 0.000E+00 e 0 694 695 698 #QU 0.997 #SUP 1.00 739 3.580 1.814 26.727 3 U 4.518E+05 0.000E+00 e 0 693 695 698 #QU 0.990 #SUP 0.99 740 2.217 1.814 26.767 3 U 6.294E+05 0.000E+00 e 0 500 695 698 #QU 1.000 #SUP 1.00 741 1.930 1.814 26.722 3 U 3.832E+06 0.000E+00 e 0 696 695 698 #QU 0.733 #SUP 0.73 742 8.301 1.566 26.923 3 U 1.389E+05 0.000E+00 e 0 237 557 555 #QU 0.999 #SUP 1.00 743 7.628 1.559 26.767 3 U 2.656E+05 0.000E+00 e 0 175 545 543 #QU 0.953 #SUP 0.95 744 3.113 1.558 26.944 3 U 9.606E+05 0.000E+00 e 0 851 557 555 #VC 0.35601 #QU 0.853 #SUP 0.99 517 545 543 #VC 0.26474 #QU 0.379 #SUP 0.99 544 545 543 #VC 0.37926 #QU 0.909 #SUP 0.99 745 1.787 1.560 26.939 3 U 3.735E+06 0.000E+00 e 0 526 545 543 #QU 0.785 #SUP 0.79 746 7.797 1.544 26.908 3 U 3.282E+04 0.000E+00 e 0 190 545 543 #QU 0.896 #SUP 0.90 747 8.303 1.492 26.828 3 U 3.263E+04 0.000E+00 e 0 237 653 647 #QU 0.978 #SUP 0.98 748 6.959 3.461 26.589 3 U 1.919E+05 0.000E+00 e 0 749 633 35 #QU 0.974 #SUP 0.97 749 3.947 3.448 26.544 3 U 4.112E+04 0.000E+00 e 0 692 633 35 #QU 0.713 #SUP 0.71 750 0.771 1.492 26.534 3 U 2.826E+05 0.000E+00 e 0 651 653 647 #QU 0.659 #SUP 0.66 751 7.309 2.266 24.798 3 U 8.165E+04 0.000E+00 e 0 44 575 51 #QU 0.880 #SUP 0.88 752 3.737 2.252 24.908 3 U 2.743E+05 0.000E+00 e 0 488 575 51 #QU 0.974 #SUP 0.97 753 2.161 2.258 24.893 3 U 5.102E+06 0.000E+00 e 0 576 575 51 #VC 0.74858 #QU 0.992 #SUP 0.99 689 575 51 #VC 0.25142 #QU 0.251 #SUP 0.99 754 7.298 2.167 25.024 3 U 7.589E+04 0.000E+00 e 0 44 576 51 #QU 0.905 #SUP 0.90 755 2.245 2.157 24.929 3 U 5.480E+06 0.000E+00 e 0 575 576 51 #VC 0.60450 #QU 0.965 #SUP 0.98 690 576 51 #VC 0.39550 #QU 0.459 #SUP 0.98 756 3.742 2.150 24.979 3 U 3.681E+05 0.000E+00 e 0 488 576 51 #QU 0.968 #SUP 0.97 757 8.580 1.483 24.767 3 U 5.857E+04 0.000E+00 e 0 213 540 535 #QU 0.635 #SUP 0.63 758 4.624 1.471 24.787 3 U 6.308E+04 0.000E+00 e 0 430 540 535 #QU 0.996 #SUP 1.00 759 8.561 1.456 24.843 3 U 6.449E+04 0.000E+00 e 0 213 540 535 #QU 0.867 #SUP 0.87 760 9.542 1.356 24.994 4 U 3.277E+04 0.000E+00 e 0 0 0 0 761 2.958 1.358 24.903 3 U 5.134E+04 0.000E+00 e 0 538 541 535 #QU 0.995 #SUP 0.99 762 8.545 1.347 24.949 3 U 6.769E+04 0.000E+00 e 0 213 541 535 #QU 0.679 #SUP 0.68 763 4.610 1.348 24.984 3 U 9.475E+04 0.000E+00 e 0 430 541 535 #QU 0.748 #SUP 0.75 764 2.953 1.474 24.756 3 U 5.656E+04 0.000E+00 e 0 538 540 535 #QU 0.984 #SUP 0.98 765 2.945 1.368 24.590 3 U 4.896E+04 0.000E+00 e 0 538 541 535 #QU 0.747 #SUP 0.75 766 1.491 0.819 24.640 3 U 9.945E+05 0.000E+00 e 0 650 652 648 #VC 0.40960 #QU 0.665 #SUP 0.99 653 652 648 #VC 0.59040 #QU 0.958 #SUP 0.99 767 1.194 0.819 24.519 3 U 4.787E+05 0.000E+00 e 0 467 652 648 #QU 0.838 #SUP 0.84 768 4.408 0.821 24.462 4 U 3.393E+05 0.000E+00 e 0 0 0 0 769 4.068 0.816 24.367 3 U 1.044E+05 0.000E+00 e 0 434 652 648 #QU 0.733 #SUP 0.73 770 1.958 0.821 24.220 3 U 1.178E+05 0.000E+00 e 0 439 652 648 #VC 0.40818 #QU 0.290 #SUP 0.57 446 652 648 #VC 0.59182 #QU 0.400 #SUP 0.57 771 0.681 0.819 24.427 3 U 1.315E+06 0.000E+00 e 0 665 652 648 #QU 0.947 #SUP 0.95 772 4.413 0.756 23.942 3 U 5.437E+05 0.000E+00 e 0 409 651 649 #QU 0.682 #SUP 0.68 773 3.176 0.751 24.033 4 U 6.208E+04 0.000E+00 e 0 0 0 0 774 1.201 0.753 23.957 3 U 6.030E+05 0.000E+00 e 0 467 651 649 #QU 0.860 #SUP 0.86 775 0.877 0.756 23.967 3 U 2.724E+06 0.000E+00 e 0 684 651 649 #QU 0.563 #SUP 0.56 776 8.292 0.758 23.800 3 U 8.599E+04 0.000E+00 e 0 237 651 649 #QU 0.967 #SUP 0.97 777 1.501 0.759 23.714 3 U 9.543E+05 0.000E+00 e 0 650 651 649 #VC 0.50944 #QU 0.892 #SUP 0.98 653 651 649 #VC 0.49056 #QU 0.859 #SUP 0.98 778 1.675 0.753 23.895 3 U 2.400E+05 0.000E+00 e 0 433 651 649 #QU 0.961 #SUP 0.96 779 8.148 0.867 22.250 3 U 4.055E+04 0.000E+00 e 0 142 684 681 #QU 0.993 #SUP 0.99 780 8.635 0.868 22.295 3 U 1.009E+05 0.000E+00 e 0 86 684 681 #QU 0.992 #SUP 0.99 781 8.322 0.868 22.240 3 U 2.902E+05 0.000E+00 e 0 270 684 681 #QU 0.982 #SUP 0.98 782 7.351 0.868 22.219 3 U 3.818E+05 0.000E+00 e 0 159 684 681 #QU 1.000 #SUP 1.00 783 4.662 0.870 22.270 3 U 1.564E+05 0.000E+00 e 0 466 684 681 #QU 0.926 #SUP 0.93 784 4.483 0.869 22.108 4 U 3.827E+04 0.000E+00 e 0 0 0 0 785 4.072 0.867 22.209 3 U 4.822E+05 0.000E+00 e 0 434 684 681 #QU 0.754 #SUP 0.75 786 3.918 0.869 22.234 3 U 6.810E+05 0.000E+00 e 0 447 684 681 #QU 0.996 #SUP 1.00 787 1.929 0.870 22.209 3 U 1.170E+06 0.000E+00 e 0 446 684 681 #QU 0.985 #SUP 0.99 788 1.203 0.868 22.108 3 U 1.072E+06 0.000E+00 e 0 467 684 681 #QU 0.742 #SUP 0.74 789 2.321 0.859 22.194 3 U 1.113E+05 0.000E+00 e 0 435 684 681 #QU 0.703 #SUP 0.70 790 1.545 0.859 22.270 3 U 6.009E+04 0.000E+00 e 0 680 684 681 #QU 0.838 #SUP 0.84 791 9.527 0.694 21.901 3 U 4.036E+04 0.000E+00 e 0 91 665 663 #QU 0.928 #SUP 0.93 792 8.753 0.689 21.840 3 U 2.651E+05 0.000E+00 e 0 285 665 663 #QU 0.983 #SUP 0.98 793 8.362 0.692 21.888 3 U 3.160E+05 0.000E+00 e 0 206 665 663 #QU 0.994 #SUP 0.99 794 4.835 0.689 21.850 3 U 3.622E+05 0.000E+00 e 0 471 665 663 #QU 0.946 #SUP 0.95 795 3.929 0.690 21.835 3 U 1.249E+06 0.000E+00 e 0 432 665 663 #VC 0.63235 #QU 0.749 #SUP 0.80 447 665 663 #VC 0.36765 #QU 0.211 #SUP 0.80 796 3.806 0.691 21.815 3 U 2.318E+05 0.000E+00 e 0 410 665 663 #VC 0.55574 #QU 0.871 #SUP 0.96 472 665 663 #VC 0.44426 #QU 0.697 #SUP 0.96 797 2.843 0.693 21.870 3 U 1.462E+05 0.000E+00 e 0 470 665 663 #QU 0.989 #SUP 0.99 798 1.675 0.689 21.855 3 U 1.122E+06 0.000E+00 e 0 433 665 663 #QU 0.990 #SUP 0.99 799 1.519 0.689 21.818 3 U 1.199E+05 0.000E+00 e 0 650 665 663 #QU 0.969 #SUP 0.97 800 1.202 0.688 21.769 3 U 5.570E+05 0.000E+00 e 0 467 665 663 #QU 0.960 #SUP 0.96 801 0.480 0.688 21.855 3 U 1.731E+06 0.000E+00 e 0 664 665 663 #QU 0.890 #SUP 0.89 802 4.637 0.684 21.895 3 U 6.810E+04 0.000E+00 e 0 430 665 663 #QU 0.810 #SUP 0.81 803 1.484 1.219 21.541 3 U 2.902E+05 0.000E+00 e 0 653 467 269 #QU 0.834 #SUP 0.83 804 8.631 1.212 21.577 3 U 3.349E+05 0.000E+00 e 0 86 467 269 #QU 0.993 #SUP 0.99 805 8.442 1.214 21.521 3 U 1.079E+06 0.000E+00 e 0 262 467 269 #QU 0.990 #SUP 0.99 806 4.658 1.213 21.551 3 U 1.389E+06 0.000E+00 e 0 466 467 269 #QU 0.878 #SUP 0.88 807 3.881 1.212 21.541 3 U 3.955E+04 0.000E+00 e 0 414 467 269 #QU 0.982 #SUP 0.98 808 0.825 1.211 21.572 3 U 1.191E+06 0.000E+00 e 0 652 467 269 #QU 0.910 #SUP 0.91 809 0.693 1.210 21.496 3 U 5.208E+05 0.000E+00 e 0 665 467 269 #QU 0.985 #SUP 0.98 810 0.496 1.211 21.567 3 U 3.787E+05 0.000E+00 e 0 664 467 269 #QU 0.977 #SUP 0.98 811 2.671 1.202 21.536 4 U 7.536E+04 0.000E+00 e 0 0 0 0 812 1.924 0.690 21.728 3 U 1.240E+05 0.000E+00 e 0 446 665 663 #QU 0.593 #SUP 0.59 813 0.816 0.691 21.662 3 U 2.871E+06 0.000E+00 e 0 652 665 663 #QU 0.929 #SUP 0.93 814 1.572 1.213 21.465 3 U 1.105E+05 0.000E+00 e 0 557 467 269 #QU 0.458 #SUP 0.46 815 8.327 0.806 20.639 3 U 1.513E+05 0.000E+00 e 0 270 683 682 #QU 0.999 #SUP 1.00 816 7.354 0.806 20.564 3 U 3.798E+05 0.000E+00 e 0 159 683 682 #QU 0.996 #SUP 1.00 817 8.638 0.804 20.609 3 U 5.059E+04 0.000E+00 e 0 86 683 682 #QU 0.988 #SUP 0.99 818 4.663 0.800 20.634 3 U 1.186E+05 0.000E+00 e 0 466 683 682 #QU 0.920 #SUP 0.92 819 4.062 0.799 20.629 3 U 2.583E+05 0.000E+00 e 0 434 683 682 #QU 0.637 #SUP 0.64 820 3.914 0.804 20.589 3 U 4.754E+05 0.000E+00 e 0 447 683 682 #QU 0.967 #SUP 0.97 821 1.928 0.803 20.619 3 U 1.312E+06 0.000E+00 e 0 446 683 682 #QU 0.971 #SUP 0.97 822 8.362 0.494 20.422 3 U 1.032E+06 0.000E+00 e 0 206 664 662 #QU 0.988 #SUP 0.99 823 5.808 0.494 20.518 3 U 1.626E+05 0.000E+00 e 0 469 664 662 #QU 0.992 #SUP 0.99 824 4.835 0.493 20.402 3 U 2.934E+05 0.000E+00 e 0 471 664 662 #QU 0.949 #SUP 0.95 825 3.941 0.494 20.427 3 U 7.899E+05 0.000E+00 e 0 432 664 662 #QU 0.983 #SUP 0.98 826 3.809 0.494 20.483 3 U 7.793E+05 0.000E+00 e 0 410 664 662 #VC 0.64516 #QU 0.993 #SUP 1.00 472 664 662 #VC 0.35484 #QU 0.533 #SUP 1.00 827 2.851 0.496 20.453 3 U 5.505E+05 0.000E+00 e 0 412 664 662 #VC 0.45559 #QU 0.760 #SUP 0.98 470 664 662 #VC 0.54441 #QU 0.927 #SUP 0.98 828 1.673 0.493 20.438 3 U 1.349E+06 0.000E+00 e 0 433 664 662 #QU 0.976 #SUP 0.98 829 1.526 0.492 20.427 3 U 1.980E+05 0.000E+00 e 0 650 664 662 #QU 0.853 #SUP 0.85 830 0.680 0.492 20.498 3 U 1.452E+06 0.000E+00 e 0 665 664 662 #QU 0.972 #SUP 0.97 831 9.529 0.491 20.448 3 U 1.277E+05 0.000E+00 e 0 91 664 662 #QU 0.972 #SUP 0.97 832 4.917 1.336 19.926 3 U 3.090E+04 0.000E+00 e 0 637 705 300 #QU 0.817 #SUP 0.82 833 8.248 1.325 19.678 3 U 4.335E+04 0.000E+00 e 0 63 705 300 #QU 0.879 #SUP 0.88 834 7.477 1.327 19.758 3 U 1.059E+06 0.000E+00 e 0 7 705 300 #QU 0.816 #SUP 0.82 835 7.276 1.326 19.728 3 U 1.811E+05 0.000E+00 e 0 167 705 300 #QU 0.691 #SUP 0.69 836 4.709 1.327 19.733 3 U 1.391E+06 0.000E+00 e 0 706 705 300 #QU 0.982 #SUP 0.98 837 4.062 1.327 19.688 3 U 1.036E+05 0.000E+00 e 0 712 705 300 #QU 0.997 #SUP 1.00 838 3.779 1.326 19.794 3 U 3.267E+05 0.000E+00 e 0 636 705 300 #VC 0.37835 #QU 0.390 #SUP 0.99 711 705 300 #VC 0.62165 #QU 0.980 #SUP 0.99 839 2.996 1.327 19.723 3 U 5.321E+05 0.000E+00 e 0 622 705 300 #QU 0.909 #SUP 0.91 840 2.629 1.328 19.758 3 U 6.220E+05 0.000E+00 e 0 621 705 300 #QU 0.985 #SUP 0.99 841 2.221 1.324 19.577 3 U 4.664E+04 0.000E+00 e 0 501 705 300 #QU 0.820 #SUP 0.82 842 7.430 0.858 19.101 3 U 4.729E+05 0.000E+00 e 0 36 484 189 #QU 0.999 #SUP 1.00 843 7.233 0.859 19.151 3 U 1.574E+06 0.000E+00 e 0 745 484 189 #VC 0.36457 #QU 0.526 #SUP 0.99 182 484 189 #VC 0.63543 #QU 0.985 #SUP 0.99 844 3.869 0.862 19.131 3 U 5.941E+04 0.000E+00 e 0 485 484 189 #QU 0.973 #SUP 0.97 845 3.045 0.860 19.136 3 U 9.566E+05 0.000E+00 e 0 618 484 189 #QU 0.635 #SUP 0.64 846 2.841 0.858 19.141 3 U 9.724E+05 0.000E+00 e 0 473 484 189 #QU 0.346 #SUP 0.35 847 2.681 0.858 19.126 3 U 1.959E+05 0.000E+00 e 0 449 484 189 #QU 0.971 #SUP 0.97 848 2.047 0.858 19.136 3 U 1.289E+05 0.000E+00 e 0 643 484 189 #QU 0.736 #SUP 0.74 849 1.839 0.858 19.131 3 U 1.788E+06 0.000E+00 e 0 483 484 189 #QU 0.988 #SUP 0.99 850 7.416 1.003 18.756 3 U 2.170E+05 0.000E+00 e 0 36 854 140 #QU 0.764 #SUP 0.76 851 8.089 1.001 18.654 3 U 5.151E+05 0.000E+00 e 0 132 854 140 #QU 0.938 #SUP 0.94 852 6.790 1.002 18.654 3 U 4.524E+05 0.000E+00 e 0 52 854 140 #QU 0.997 #SUP 1.00 853 3.744 1.001 18.614 3 U 1.540E+06 0.000E+00 e 0 478 854 140 #VC 0.65659 #QU 0.993 #SUP 0.99 634 854 140 #VC 0.34341 #QU 0.200 #SUP 0.99 854 3.600 1.002 18.649 3 U 5.487E+04 0.000E+00 e 0 482 854 140 #QU 0.996 #SUP 1.00 855 2.398 1.002 18.589 3 U 4.424E+05 0.000E+00 e 0 744 854 140 #QU 0.942 #SUP 0.94 856 2.209 1.000 18.659 3 U 2.263E+05 0.000E+00 e 0 743 854 140 #QU 0.795 #SUP 0.80 857 1.988 1.001 18.574 3 U 2.289E+05 0.000E+00 e 0 742 854 140 #QU 0.986 #SUP 0.99 858 1.827 1.003 18.594 3 U 1.409E+05 0.000E+00 e 0 741 854 140 #QU 0.966 #SUP 0.97 859 4.913 0.999 18.614 3 U 4.241E+05 0.000E+00 e 0 637 854 140 #QU 0.953 #SUP 0.95 860 3.948 0.997 18.498 4 U 6.797E+04 0.000E+00 e 0 0 0 0 861 0.860 0.996 18.518 4 U 7.077E+05 0.000E+00 e 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 11.0 ppm . . . 4.706 . . 34288 2 2 . . C 13 C-aliphatic . . 70.0 ppm . . . 38.997 . . 34288 2 3 . . H 1 H-aliphatic . . 20.0243 ppm . . . 4.706 . . 34288 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 34288 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 12 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aromatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 H #INAME 2 HN #INAME 3 N #SPECTRUM N15NOESY H HN N 1 4.787 8.758 129.432 3 U 3.282E+06 0.000E+00 e 0 666 285 286 #QU 0.924 #SUP 0.92 2 4.111 8.757 129.409 4 U 8.225E+05 0.000E+00 e 0 0 0 0 #QU 0.023 3 3.943 8.757 129.411 3 U 1.449E+07 0.000E+00 e 0 432 285 286 #QU 0.835 #SUP 0.84 4 2.776 8.757 129.411 3 U 5.634E+06 0.000E+00 e 0 668 285 286 #QU 0.860 #SUP 0.86 5 2.612 8.757 129.406 3 U 4.836E+06 0.000E+00 e 0 667 285 286 #QU 0.995 #SUP 1.00 6 1.658 8.757 129.386 3 U 6.340E+05 0.000E+00 e 0 433 285 286 #QU 0.984 #SUP 0.98 7 0.666 8.758 129.411 3 U 2.831E+06 0.000E+00 e 0 665 285 286 #QU 0.717 #SUP 0.72 8 0.483 8.758 129.340 3 U 9.207E+05 0.000E+00 e 0 664 285 286 #QU 0.990 #SUP 0.99 9 8.581 8.752 129.366 4 U 1.435E+06 0.000E+00 e 0 0 0 0 10 8.379 8.754 129.391 3 U 2.002E+05 0.000E+00 e 0 206 285 286 #QU 0.632 #SUP 0.63 11 8.408 8.590 127.712 4 U 3.552E+06 0.000E+00 e 0 0 0 0 12 7.204 8.593 127.712 3 U 3.880E+06 0.000E+00 e 0 745 278 279 #QU 0.994 #SUP 0.99 13 6.849 8.594 127.712 3 U 1.280E+06 0.000E+00 e 0 751 278 279 #QU 1.000 #SUP 1.00 14 5.054 8.593 127.727 3 U 3.691E+06 0.000E+00 e 0 628 278 279 #QU 0.976 #SUP 0.98 15 3.835 8.593 127.651 3 U 1.582E+06 0.000E+00 e 0 414 278 279 #QU 0.994 #SUP 0.99 16 3.641 8.591 127.707 3 U 9.183E+06 0.000E+00 e 0 627 278 279 #QU 0.960 #SUP 0.96 17 3.097 8.591 127.712 3 U 6.095E+06 0.000E+00 e 0 626 278 279 #QU 0.957 #SUP 0.96 18 9.538 8.595 127.570 3 U 3.528E+05 0.000E+00 e 0 91 278 279 #QU 0.977 #SUP 0.98 19 4.237 8.316 126.972 4 U 1.679E+05 0.000E+00 e 0 0 0 0 20 3.027 8.313 127.022 3 U 2.128E+05 0.000E+00 e 0 530 270 271 #QU 0.929 #SUP 0.93 21 8.590 8.316 126.845 4 U 1.601E+06 0.000E+00 e 0 0 0 0 22 4.540 8.317 126.911 3 U 1.496E+06 0.000E+00 e 0 448 270 271 #QU 1.000 #SUP 1.00 23 1.926 8.318 126.921 3 U 1.074E+06 0.000E+00 e 0 446 270 271 #QU 0.997 #SUP 1.00 24 7.310 8.313 126.840 3 U 5.524E+05 0.000E+00 e 0 782 270 271 #QU 0.866 #SUP 0.87 25 7.101 8.315 126.916 3 U 1.360E+06 0.000E+00 e 0 752 270 271 #QU 0.991 #SUP 0.99 26 3.912 8.315 126.921 3 U 1.239E+07 0.000E+00 e 0 447 270 271 #QU 0.911 #SUP 0.91 27 2.800 8.316 126.941 3 U 2.216E+06 0.000E+00 e 0 450 270 271 #QU 1.000 #SUP 1.00 28 2.670 8.316 126.926 3 U 3.060E+06 0.000E+00 e 0 449 270 271 #QU 0.997 #SUP 1.00 29 0.830 8.314 126.941 3 U 3.863E+06 0.000E+00 e 0 683 270 271 #VC 0.23222 #QU 0.296 #SUP 0.98 684 270 271 #VC 0.76778 #QU 0.969 #SUP 0.98 30 0.693 8.312 126.901 3 U 8.536E+05 0.000E+00 e 0 665 270 271 #QU 0.561 #SUP 0.56 31 4.738 8.314 126.794 4 U 8.118E+05 0.000E+00 e 0 0 0 0 32 7.786 9.953 125.876 3 U 2.122E+05 0.000E+00 e 0 190 107 108 #QU 0.692 #SUP 0.69 33 7.971 9.961 125.775 3 U 1.271E+06 0.000E+00 e 0 124 107 108 #QU 0.975 #SUP 0.97 34 7.613 9.960 125.775 3 U 2.543E+06 0.000E+00 e 0 175 107 108 #QU 0.951 #SUP 0.95 35 5.266 9.961 125.825 4 U 5.967E+05 0.000E+00 e 0 0 0 0 36 4.258 9.965 125.739 3 U 1.018E+06 0.000E+00 e 0 520 107 108 #QU 0.981 #SUP 0.98 37 3.139 9.960 125.775 3 U 1.887E+06 0.000E+00 e 0 523 107 108 #QU 0.999 #SUP 1.00 38 2.184 9.967 125.754 3 U 2.993E+05 0.000E+00 e 0 566 107 108 #QU 0.962 #SUP 0.96 39 1.822 9.962 125.815 3 U 8.374E+05 0.000E+00 e 0 565 107 108 #VC 0.63522 #QU 0.968 #SUP 0.99 526 107 108 #VC 0.36478 #QU 0.533 #SUP 0.99 40 1.268 9.960 125.765 3 U 3.073E+06 0.000E+00 e 0 567 107 108 #VC 0.48317 #QU 0.803 #SUP 0.97 568 107 108 #VC 0.51683 #QU 0.862 #SUP 0.97 41 1.561 9.952 125.759 3 U 2.733E+05 0.000E+00 e 0 545 107 108 #QU 0.935 #SUP 0.94 42 2.627 7.469 125.549 3 U 1.981E+05 0.000E+00 e 0 621 7 8 #QU 0.996 #SUP 1.00 43 9.690 7.484 125.506 3 U 3.282E+05 0.000E+00 e 0 99 7 8 #QU 0.883 #SUP 0.88 44 4.706 7.473 125.526 3 U 3.714E+06 0.000E+00 e 0 706 7 8 #QU 0.942 #SUP 0.94 45 4.325 7.473 125.526 3 U 2.667E+06 0.000E+00 e 0 505 7 8 #QU 0.967 #SUP 0.97 46 3.929 7.475 125.511 4 U 7.241E+05 0.000E+00 e 0 0 0 0 47 3.757 7.475 125.551 3 U 1.022E+06 0.000E+00 e 0 636 7 8 #QU 0.956 #SUP 0.96 48 3.005 7.472 125.475 3 U 6.582E+05 0.000E+00 e 0 635 7 8 #VC 0.72718 #QU 0.661 #SUP 0.75 622 7 8 #VC 0.27282 #QU 0.249 #SUP 0.75 49 2.002 7.476 125.440 3 U 3.788E+05 0.000E+00 e 0 861 7 8 #QU 0.986 #SUP 0.99 50 1.312 7.474 125.511 3 U 1.504E+07 0.000E+00 e 0 705 7 8 #QU 0.923 #SUP 0.92 51 0.800 8.547 124.958 3 U 1.965E+05 0.000E+00 e 0 683 254 255 #QU 0.723 #SUP 0.72 52 4.735 8.551 124.743 4 U 5.398E+06 0.000E+00 e 0 0 0 0 53 5.486 8.547 124.816 3 U 1.258E+06 0.000E+00 e 0 451 254 255 #QU 0.970 #SUP 0.97 54 4.540 8.549 124.857 3 U 4.997E+06 0.000E+00 e 0 448 254 255 #QU 0.911 #SUP 0.91 55 2.511 8.550 124.872 3 U 2.468E+06 0.000E+00 e 0 452 254 255 #QU 0.980 #SUP 0.98 56 0.822 8.537 124.791 3 U 2.878E+05 0.000E+00 e 0 683 254 255 #VC 0.36937 #QU 0.667 #SUP 0.93 684 254 255 #VC 0.43867 #QU 0.685 #SUP 0.93 484 254 255 #VC 0.19196 #QU 0.309 #SUP 0.93 57 7.221 8.449 124.831 3 U 3.679E+05 0.000E+00 e 0 745 262 263 #QU 0.830 #SUP 0.83 58 8.299 8.556 124.720 3 U 3.850E+05 0.000E+00 e 0 237 245 246 #VC 0.27606 #QU 0.314 #SUP 0.88 270 254 255 #VC 0.72394 #QU 0.822 #SUP 0.88 59 2.801 8.553 124.715 3 U 1.811E+05 0.000E+00 e 0 450 254 255 #QU 0.998 #SUP 1.00 60 0.810 8.550 124.628 3 U 3.290E+05 0.000E+00 e 0 652 245 246 #VC 0.21121 #QU 0.478 #SUP 0.97 683 254 255 #VC 0.43333 #QU 0.859 #SUP 0.97 684 254 255 #VC 0.35546 #QU 0.547 #SUP 0.97 61 7.234 8.539 124.710 3 U 2.938E+05 0.000E+00 e 0 753 254 255 #QU 0.543 #SUP 0.54 62 7.872 8.444 124.704 3 U 2.258E+05 0.000E+00 e 0 150 262 263 #QU 0.999 #SUP 1.00 63 4.594 8.444 124.689 3 U 1.286E+07 0.000E+00 e 0 463 262 263 #VC 0.49888 #QU 0.843 #SUP 0.99 466 262 263 #VC 0.50112 #QU 0.936 #SUP 0.99 64 2.125 8.446 124.689 3 U 3.140E+06 0.000E+00 e 0 533 262 263 #QU 0.955 #SUP 0.96 65 1.839 8.446 124.694 4 U 4.020E+06 0.000E+00 e 0 0 0 0 66 1.197 8.445 124.689 3 U 1.001E+07 0.000E+00 e 0 467 262 263 #QU 0.991 #SUP 0.99 67 8.276 8.443 124.730 4 U 1.255E+06 0.000E+00 e 0 0 0 0 68 6.844 8.439 124.542 3 U 3.012E+05 0.000E+00 e 0 751 262 263 #QU 0.934 #SUP 0.93 69 5.780 8.437 124.588 3 U 2.397E+05 0.000E+00 e 0 469 262 263 #QU 0.875 #SUP 0.88 70 3.018 8.440 124.527 3 U 5.183E+05 0.000E+00 e 0 413 262 263 #QU 0.886 #SUP 0.89 71 4.736 8.536 124.415 4 U 5.324E+06 0.000E+00 e 0 0 0 0 72 8.366 8.538 124.233 4 U 2.967E+05 0.000E+00 e 0 0 0 0 #QU 0.016 73 4.281 8.535 124.263 3 U 3.943E+06 0.000E+00 e 0 402 245 246 #VC 0.49853 #QU 0.925 #SUP 1.00 644 245 246 #VC 0.50147 #QU 0.989 #SUP 1.00 74 1.491 8.534 124.304 3 U 2.853E+06 0.000E+00 e 0 653 245 246 #QU 0.700 #SUP 0.70 75 7.403 7.240 124.162 4 U 5.555E+06 0.000E+00 e 0 0 0 0 76 6.960 7.240 124.141 4 U 6.121E+05 0.000E+00 e 0 0 0 0 77 6.783 7.239 124.182 3 U 5.266E+06 0.000E+00 e 0 52 182 183 #QU 0.634 #SUP 0.63 78 2.767 7.240 124.192 3 U 1.949E+06 0.000E+00 e 0 481 182 183 #QU 0.670 #SUP 0.67 79 1.838 7.240 124.182 3 U 4.470E+06 0.000E+00 e 0 483 182 183 #QU 0.999 #SUP 1.00 80 0.846 7.239 124.177 3 U 1.203E+07 0.000E+00 e 0 484 182 183 #QU 0.972 #SUP 0.97 81 3.601 7.245 124.060 3 U 4.116E+05 0.000E+00 e 0 482 182 183 #QU 0.883 #SUP 0.88 82 8.537 8.290 123.041 3 U 4.073E+05 0.000E+00 e 0 245 237 238 #QU 1.000 #SUP 1.00 83 4.402 8.295 123.031 3 U 1.769E+07 0.000E+00 e 0 409 237 238 #QU 0.965 #SUP 0.97 84 1.708 8.295 123.005 4 U 9.103E+06 0.000E+00 e 0 0 0 0 85 1.545 8.295 123.021 3 U 3.889E+06 0.000E+00 e 0 650 237 238 #VC 0.33498 #QU 0.361 #SUP 0.69 557 237 238 #VC 0.66502 #QU 0.519 #SUP 0.69 86 8.587 8.348 122.874 3 U 6.976E+05 0.000E+00 e 0 213 221 222 #QU 0.449 #SUP 0.45 87 3.797 8.332 122.762 3 U 3.525E+06 0.000E+00 e 0 410 229 230 #QU 0.977 #SUP 0.98 88 3.019 8.332 122.792 3 U 7.880E+06 0.000E+00 e 0 411 229 230 #QU 0.929 #SUP 0.93 89 2.849 8.332 122.787 3 U 9.224E+06 0.000E+00 e 0 412 229 230 #QU 0.938 #SUP 0.94 90 0.686 8.326 122.698 3 U 2.510E+05 0.000E+00 e 0 665 229 230 #QU 0.943 #SUP 0.94 91 0.475 8.333 122.803 3 U 2.126E+06 0.000E+00 e 0 664 229 230 #QU 0.968 #SUP 0.97 92 3.174 8.361 122.556 3 U 1.837E+06 0.000E+00 e 0 624 221 222 #QU 0.940 #SUP 0.94 93 4.828 8.360 122.534 3 U 1.261E+06 0.000E+00 e 0 640 221 222 #QU 0.785 #SUP 0.79 94 3.992 8.363 122.524 3 U 4.726E+06 0.000E+00 e 0 625 221 222 #QU 0.994 #SUP 0.99 95 2.732 8.362 122.559 3 U 8.153E+06 0.000E+00 e 0 623 221 222 #QU 0.775 #SUP 0.77 96 1.568 7.803 122.453 3 U 7.242E+05 0.000E+00 e 0 545 190 191 #QU 0.879 #SUP 0.88 97 4.597 8.570 122.300 3 U 1.968E+06 0.000E+00 e 0 430 213 214 #QU 0.998 #SUP 1.00 98 2.738 8.569 122.316 3 U 1.010E+06 0.000E+00 e 0 623 213 214 #QU 0.995 #SUP 0.99 99 7.628 7.805 122.331 3 U 2.675E+06 0.000E+00 e 0 175 190 191 #QU 0.907 #SUP 0.91 100 4.297 7.804 122.311 3 U 8.400E+06 0.000E+00 e 0 714 190 191 #QU 0.956 #SUP 0.96 101 3.145 7.804 122.326 3 U 2.644E+05 0.000E+00 e 0 523 190 191 #VC 0.52044 #QU 0.927 #SUP 0.99 544 190 191 #VC 0.47956 #QU 0.897 #SUP 0.99 102 3.982 8.572 122.290 3 U 1.513E+07 0.000E+00 e 0 625 213 214 #QU 0.815 #SUP 0.81 103 3.175 8.574 122.290 3 U 3.082E+06 0.000E+00 e 0 624 213 214 #QU 0.971 #SUP 0.97 104 1.677 8.572 122.290 3 U 8.721E+06 0.000E+00 e 0 429 213 214 #QU 0.786 #SUP 0.79 105 1.378 8.573 122.250 3 U 1.806E+06 0.000E+00 e 0 541 213 214 #QU 0.729 #SUP 0.73 106 3.773 7.802 122.280 3 U 2.514E+06 0.000E+00 e 0 715 190 191 #QU 0.952 #SUP 0.95 107 1.802 7.804 122.275 3 U 2.364E+06 0.000E+00 e 0 526 190 191 #QU 0.945 #SUP 0.94 108 0.665 8.351 122.027 3 U 1.322E+06 0.000E+00 e 0 665 206 207 #QU 0.694 #SUP 0.69 109 4.772 7.831 122.052 3 U 1.760E+06 0.000E+00 e 0 421 198 199 #QU 0.997 #SUP 1.00 110 2.099 7.837 122.057 4 U 3.700E+05 0.000E+00 e 0 0 0 0 111 3.027 9.034 121.915 3 U 3.249E+05 0.000E+00 e 0 618 113 114 #QU 0.925 #SUP 0.92 112 4.602 8.356 121.905 3 U 8.931E+06 0.000E+00 e 0 430 206 207 #QU 0.957 #SUP 0.96 113 3.946 8.356 121.986 3 U 2.513E+06 0.000E+00 e 0 432 206 207 #QU 0.998 #SUP 1.00 114 1.672 8.356 121.915 3 U 1.002E+07 0.000E+00 e 0 433 206 207 #QU 0.874 #SUP 0.87 115 0.477 8.354 121.925 3 U 5.559E+06 0.000E+00 e 0 664 206 207 #QU 0.999 #SUP 1.00 116 7.441 7.833 121.971 3 U 9.165E+06 0.000E+00 e 0 60 198 199 #QU 0.876 #SUP 0.88 117 4.047 7.833 121.991 3 U 2.289E+06 0.000E+00 e 0 631 198 199 #QU 0.994 #SUP 0.99 118 3.465 7.834 121.991 3 U 6.448E+06 0.000E+00 e 0 630 198 199 #QU 0.834 #SUP 0.83 119 3.283 7.834 121.976 3 U 4.907E+06 0.000E+00 e 0 629 198 199 #QU 0.884 #SUP 0.88 120 3.081 7.833 121.961 3 U 1.092E+06 0.000E+00 e 0 626 198 199 #QU 0.591 #SUP 0.59 121 2.860 7.833 121.961 3 U 5.085E+05 0.000E+00 e 0 423 198 199 #VC 0.48554 #QU 0.888 #SUP 0.99 522 198 199 #VC 0.51446 #QU 0.887 #SUP 0.99 122 2.311 7.833 121.920 3 U 1.027E+06 0.000E+00 e 0 422 198 199 #QU 0.988 #SUP 0.99 123 2.998 7.269 121.895 3 U 4.774E+06 0.000E+00 e 0 622 167 168 #QU 0.991 #SUP 0.99 124 5.506 9.031 121.824 3 U 7.763E+05 0.000E+00 e 0 451 113 114 #QU 0.906 #SUP 0.91 125 4.733 9.033 121.783 3 U 2.527E+06 0.000E+00 e 0 617 113 114 #QU 0.998 #SUP 1.00 126 3.105 9.034 121.808 3 U 2.622E+05 0.000E+00 e 0 619 113 114 #QU 0.658 #SUP 0.66 127 4.768 8.357 121.800 3 U 6.482E+05 0.000E+00 e 0 666 206 207 #QU 0.760 #SUP 0.76 128 0.684 8.359 121.808 3 U 1.027E+06 0.000E+00 e 0 665 206 207 #QU 0.980 #SUP 0.98 129 9.943 7.623 121.849 3 U 3.814E+06 0.000E+00 e 0 107 175 176 #QU 0.749 #SUP 0.75 130 4.298 7.622 121.854 3 U 5.673E+06 0.000E+00 e 0 525 175 176 #QU 1.000 #SUP 1.00 131 3.135 7.622 121.879 3 U 3.344E+06 0.000E+00 e 0 523 175 176 #QU 0.999 #SUP 1.00 132 1.802 7.622 121.844 3 U 7.474E+06 0.000E+00 e 0 526 175 176 #QU 0.968 #SUP 0.97 133 1.539 7.624 121.859 3 U 4.394E+06 0.000E+00 e 0 545 175 176 #QU 0.758 #SUP 0.76 134 1.313 7.615 121.829 4 U 4.497E+05 0.000E+00 e 0 0 0 0 135 8.244 7.268 121.864 3 U 2.563E+06 0.000E+00 e 0 63 167 168 #QU 0.739 #SUP 0.74 136 4.479 7.269 121.844 3 U 9.449E+05 0.000E+00 e 0 513 167 168 #QU 0.998 #SUP 1.00 137 4.102 7.268 121.854 3 U 1.452E+06 0.000E+00 e 0 620 167 168 #QU 1.000 #SUP 1.00 138 2.622 7.268 121.879 3 U 4.468E+06 0.000E+00 e 0 621 167 168 #QU 0.908 #SUP 0.91 139 1.307 7.268 121.859 3 U 2.245E+06 0.000E+00 e 0 705 167 168 #QU 0.967 #SUP 0.97 140 6.992 7.268 121.717 4 U 3.535E+05 0.000E+00 e 0 0 0 0 141 8.428 7.871 120.799 3 U 1.386E+06 0.000E+00 e 0 262 150 151 #QU 0.865 #SUP 0.87 142 4.739 7.870 120.804 3 U 9.558E+05 0.000E+00 e 0 617 150 151 #QU 0.811 #SUP 0.81 143 3.590 7.871 120.799 3 U 1.753E+06 0.000E+00 e 0 460 150 151 #QU 0.999 #SUP 1.00 144 8.526 8.145 120.677 4 U 8.084E+06 0.000E+00 e 0 0 0 0 145 7.352 8.146 120.688 3 U 5.297E+06 0.000E+00 e 0 159 142 143 #QU 0.945 #SUP 0.94 146 4.470 8.146 120.677 3 U 3.793E+06 0.000E+00 e 0 443 142 143 #QU 1.000 #SUP 1.00 147 4.232 8.146 120.657 3 U 1.096E+06 0.000E+00 e 0 440 142 143 #QU 1.000 #SUP 1.00 148 2.779 8.146 120.657 3 U 1.903E+06 0.000E+00 e 0 668 142 143 #QU 0.922 #SUP 0.92 149 2.619 8.144 120.703 3 U 7.618E+05 0.000E+00 e 0 667 142 143 #QU 0.966 #SUP 0.97 150 1.565 8.147 120.672 3 U 4.261E+06 0.000E+00 e 0 680 142 143 #QU 0.813 #SUP 0.81 151 0.833 8.147 120.728 3 U 1.003E+06 0.000E+00 e 0 683 142 143 #QU 0.503 #SUP 0.50 152 6.851 7.870 120.733 3 U 8.216E+05 0.000E+00 e 0 751 150 151 #QU 0.953 #SUP 0.95 153 5.487 7.870 120.718 3 U 5.205E+05 0.000E+00 e 0 451 150 151 #QU 0.459 #SUP 0.46 154 4.593 7.871 120.789 3 U 3.731E+06 0.000E+00 e 0 463 150 151 #QU 0.993 #SUP 0.99 155 4.124 7.871 120.759 3 U 1.973E+06 0.000E+00 e 0 461 150 151 #QU 0.994 #SUP 0.99 156 2.132 7.870 120.794 3 U 3.089E+06 0.000E+00 e 0 533 150 151 #QU 0.989 #SUP 0.99 157 1.941 7.871 120.769 3 U 5.434E+06 0.000E+00 e 0 464 150 151 #VC 0.56422 #QU 0.864 #SUP 0.95 465 150 151 #VC 0.43578 #QU 0.662 #SUP 0.95 158 8.293 8.143 120.591 4 U 1.933E+06 0.000E+00 e 0 0 0 0 159 6.617 7.874 120.642 3 U 3.013E+05 0.000E+00 e 0 827 150 151 #QU 0.696 #SUP 0.70 160 8.132 7.363 120.241 3 U 6.423E+06 0.000E+00 e 0 142 159 160 #QU 0.848 #SUP 0.85 161 7.088 7.362 120.259 3 U 5.060E+05 0.000E+00 e 0 752 159 160 #QU 0.736 #SUP 0.74 162 3.906 7.362 120.246 3 U 3.419E+06 0.000E+00 e 0 447 159 160 #QU 0.999 #SUP 1.00 163 1.924 7.362 120.241 3 U 7.433E+06 0.000E+00 e 0 446 159 160 #QU 0.916 #SUP 0.92 164 1.568 7.361 120.233 3 U 4.132E+05 0.000E+00 e 0 680 159 160 #QU 0.989 #SUP 0.99 165 4.470 7.362 120.241 3 U 4.170E+06 0.000E+00 e 0 443 159 160 #QU 0.973 #SUP 0.97 166 0.816 7.362 120.236 3 U 7.142E+06 0.000E+00 e 0 683 159 160 #QU 0.921 #SUP 0.92 167 2.036 9.690 119.988 4 U 2.161E+05 0.000E+00 e 0 0 0 0 168 7.409 9.692 119.840 3 U 1.480E+06 0.000E+00 e 0 757 99 100 #QU 0.941 #SUP 0.94 169 4.906 9.689 119.856 3 U 2.014E+06 0.000E+00 e 0 637 99 100 #QU 0.842 #SUP 0.84 170 4.734 9.689 119.861 4 U 9.235E+05 0.000E+00 e 0 0 0 0 171 4.459 9.691 119.866 3 U 9.041E+06 0.000E+00 e 0 499 99 100 #QU 0.743 #SUP 0.74 172 3.766 9.691 119.846 3 U 1.553E+06 0.000E+00 e 0 636 99 100 #QU 0.997 #SUP 1.00 173 3.019 9.689 119.841 3 U 4.018E+06 0.000E+00 e 0 635 99 100 #QU 0.871 #SUP 0.87 174 2.201 9.691 119.851 4 U 5.777E+06 0.000E+00 e 0 0 0 0 175 0.988 9.690 119.922 3 U 4.026E+05 0.000E+00 e 0 854 99 100 #QU 0.753 #SUP 0.75 176 4.736 8.092 119.242 4 U 4.148E+06 0.000E+00 e 0 0 0 0 177 3.739 8.092 119.227 3 U 4.235E+06 0.000E+00 e 0 478 132 133 #QU 1.000 #SUP 1.00 178 6.792 8.091 119.242 3 U 2.297E+06 0.000E+00 e 0 52 132 133 #QU 0.942 #SUP 0.94 179 2.869 8.090 119.237 3 U 7.371E+05 0.000E+00 e 0 473 132 133 #QU 0.956 #SUP 0.96 180 0.983 8.091 119.237 3 U 9.864E+06 0.000E+00 e 0 854 132 133 #QU 1.000 #SUP 1.00 181 1.295 7.973 118.618 3 U 1.277E+05 0.000E+00 e 0 705 124 125 #VC 0.51678 #QU 0.214 #SUP 0.72 568 124 125 #VC 0.48322 #QU 0.645 #SUP 0.72 182 9.941 7.983 118.466 3 U 2.535E+06 0.000E+00 e 0 107 124 125 #QU 0.779 #SUP 0.78 183 8.128 7.978 118.502 4 U 1.456E+06 0.000E+00 e 0 0 0 0 184 5.275 7.982 118.471 3 U 4.027E+06 0.000E+00 e 0 519 124 125 #QU 0.736 #SUP 0.74 185 4.730 7.981 118.471 4 U 5.561E+05 0.000E+00 e 0 0 0 0 186 4.251 7.982 118.486 3 U 3.839E+06 0.000E+00 e 0 520 124 125 #QU 0.996 #SUP 1.00 187 3.049 7.982 118.502 3 U 3.158E+06 0.000E+00 e 0 521 124 125 #QU 0.976 #SUP 0.98 188 7.617 7.974 118.547 3 U 1.450E+05 0.000E+00 e 0 175 124 125 #QU 0.981 #SUP 0.98 189 7.249 7.988 118.395 4 U 1.710E+05 0.000E+00 e 0 0 0 0 #QU 0.026 190 1.580 7.985 118.405 3 U 1.901E+05 0.000E+00 e 0 545 124 125 #QU 0.541 #SUP 0.54 191 2.865 7.982 118.456 3 U 4.950E+06 0.000E+00 e 0 522 124 125 #QU 0.842 #SUP 0.84 192 2.671 7.982 118.415 4 U 2.875E+05 0.000E+00 e 0 0 0 0 193 1.792 7.985 118.294 3 U 2.228E+05 0.000E+00 e 0 526 124 125 #QU 0.817 #SUP 0.82 194 8.603 9.539 117.568 3 U 6.650E+05 0.000E+00 e 0 278 91 92 #QU 0.955 #SUP 0.95 195 8.351 9.542 117.528 4 U 9.533E+05 0.000E+00 e 0 0 0 0 196 7.188 9.541 117.548 3 U 4.890E+06 0.000E+00 e 0 20 91 92 #QU 0.829 #SUP 0.83 197 5.800 9.540 117.543 3 U 1.297E+07 0.000E+00 e 0 469 91 92 #QU 0.891 #SUP 0.89 198 4.842 9.540 117.538 3 U 3.238E+06 0.000E+00 e 0 471 91 92 #QU 0.909 #SUP 0.91 199 3.797 9.540 117.548 3 U 3.609E+06 0.000E+00 e 0 410 91 92 #VC 0.28248 #QU 0.385 #SUP 1.00 472 91 92 #VC 0.71752 #QU 0.993 #SUP 1.00 200 2.835 9.540 117.543 3 U 8.317E+06 0.000E+00 e 0 470 91 92 #QU 0.844 #SUP 0.84 201 0.477 9.540 117.594 3 U 2.331E+06 0.000E+00 e 0 664 91 92 #QU 0.999 #SUP 1.00 202 7.199 8.648 116.331 3 U 3.512E+06 0.000E+00 e 0 745 86 87 #QU 0.946 #SUP 0.95 203 3.029 8.650 116.316 3 U 4.218E+06 0.000E+00 e 0 530 86 87 #QU 0.966 #SUP 0.97 204 0.833 8.648 116.331 3 U 1.922E+06 0.000E+00 e 0 684 86 87 #VC 0.69331 #QU 0.949 #SUP 0.97 484 86 87 #VC 0.30669 #QU 0.388 #SUP 0.97 205 9.541 8.645 116.361 3 U 3.591E+05 0.000E+00 e 0 91 86 87 #QU 0.998 #SUP 1.00 206 8.353 8.647 116.361 4 U 1.697E+06 0.000E+00 e 0 0 0 0 207 5.793 8.647 116.361 3 U 1.669E+06 0.000E+00 e 0 469 86 87 #QU 0.996 #SUP 1.00 208 5.495 8.649 116.305 3 U 4.996E+05 0.000E+00 e 0 451 86 87 #QU 0.997 #SUP 1.00 209 4.825 8.648 116.326 3 U 1.474E+06 0.000E+00 e 0 471 86 87 #QU 0.976 #SUP 0.98 210 3.900 8.643 116.366 3 U 2.150E+05 0.000E+00 e 0 447 86 87 #QU 0.906 #SUP 0.91 211 2.753 8.645 116.341 4 U 5.337E+05 0.000E+00 e 0 0 0 0 212 1.202 8.647 116.310 3 U 2.982E+06 0.000E+00 e 0 467 86 87 #QU 1.000 #SUP 1.00 213 2.876 6.975 115.879 3 U 1.294E+05 0.000E+00 e 0 490 831 828 #QU 0.902 #SUP 0.90 214 2.882 7.872 115.740 3 U 3.506E+05 0.000E+00 e 0 490 801 828 #QU 0.998 #SUP 1.00 215 1.408 7.874 115.829 4 U 2.860E+05 0.000E+00 e 0 0 0 0 216 2.044 6.972 115.859 4 U 4.373E+05 0.000E+00 e 0 0 0 0 217 1.891 6.969 115.808 3 U 5.648E+05 0.000E+00 e 0 726 831 828 #QU 0.748 #SUP 0.75 218 0.846 8.558 115.626 4 U 1.400E+05 0.000E+00 e 0 0 0 0 219 6.954 7.873 115.702 3 U 1.442E+07 0.000E+00 e 0 831 801 828 #QU 0.838 #SUP 0.84 220 6.796 7.873 115.702 4 U 2.709E+05 0.000E+00 e 0 0 0 0 221 4.735 7.873 115.692 3 U 2.425E+06 0.000E+00 e 0 494 801 828 #QU 0.922 #SUP 0.92 222 2.516 7.872 115.707 3 U 2.177E+06 0.000E+00 e 0 492 801 828 #QU 0.988 #SUP 0.99 223 2.515 6.970 115.722 3 U 8.023E+05 0.000E+00 e 0 492 831 828 #QU 0.984 #SUP 0.98 224 7.858 6.968 115.717 3 U 1.783E+07 0.000E+00 e 0 801 831 828 #QU 0.924 #SUP 0.92 225 6.794 6.968 115.676 4 U 9.155E+05 0.000E+00 e 0 0 0 0 226 4.735 6.969 115.702 3 U 3.720E+06 0.000E+00 e 0 494 831 828 #QU 0.882 #SUP 0.88 227 2.863 6.967 115.595 3 U 3.965E+05 0.000E+00 e 0 490 831 828 #QU 0.667 #SUP 0.67 228 8.294 8.557 115.494 4 U 3.826E+05 0.000E+00 e 0 0 0 0 229 8.141 8.554 115.469 3 U 8.959E+06 0.000E+00 e 0 142 78 79 #QU 0.788 #SUP 0.79 230 4.756 8.555 115.469 3 U 1.655E+06 0.000E+00 e 0 666 78 79 #QU 0.499 #SUP 0.50 231 3.865 8.555 115.463 3 U 2.689E+06 0.000E+00 e 0 676 78 79 #QU 0.831 #SUP 0.83 232 2.281 8.554 115.453 3 U 2.542E+06 0.000E+00 e 0 435 78 79 #VC 0.38282 #QU 0.514 #SUP 0.92 677 78 79 #VC 0.61718 #QU 0.826 #SUP 0.92 233 2.124 8.554 115.474 3 U 3.416E+06 0.000E+00 e 0 441 78 79 #QU 0.995 #SUP 0.99 234 1.918 8.554 115.453 3 U 9.169E+06 0.000E+00 e 0 442 78 79 #QU 0.896 #SUP 0.90 235 0.813 8.561 115.408 3 U 3.482E+05 0.000E+00 e 0 683 78 79 #QU 0.896 #SUP 0.90 236 3.508 7.872 115.545 3 U 3.232E+05 0.000E+00 e 0 869 801 828 #QU 0.804 #SUP 0.80 237 8.118 7.867 115.479 3 U 3.660E+05 0.000E+00 e 0 4 801 828 #QU 0.592 #SUP 0.59 238 8.093 7.458 115.463 4 U 1.340E+05 0.000E+00 e 0 0 0 0 239 5.038 7.460 115.524 3 U 2.278E+05 0.000E+00 e 0 628 60 61 #QU 0.803 #SUP 0.80 240 7.820 7.450 115.489 3 U 7.428E+06 0.000E+00 e 0 198 60 61 #QU 0.872 #SUP 0.87 241 7.280 7.449 115.474 4 U 2.232E+06 0.000E+00 e 0 0 0 0 242 4.774 7.450 115.489 3 U 3.182E+06 0.000E+00 e 0 421 60 61 #QU 1.000 #SUP 1.00 243 4.323 7.451 115.469 3 U 6.943E+05 0.000E+00 e 0 417 60 61 #QU 0.842 #SUP 0.84 244 4.163 7.451 115.514 4 U 1.763E+06 0.000E+00 e 0 0 0 0 245 3.033 7.454 115.540 3 U 6.389E+05 0.000E+00 e 0 521 60 61 #QU 0.776 #SUP 0.78 246 2.832 7.451 115.504 3 U 2.759E+06 0.000E+00 e 0 423 60 61 #QU 0.887 #SUP 0.89 247 2.301 7.451 115.504 3 U 8.244E+06 0.000E+00 e 0 422 60 61 #QU 0.683 #SUP 0.68 248 2.083 7.449 115.499 4 U 2.412E+06 0.000E+00 e 0 0 0 0 249 4.231 8.553 115.448 3 U 3.388E+06 0.000E+00 e 0 440 78 79 #QU 1.000 #SUP 1.00 250 1.539 8.553 115.413 3 U 4.074E+05 0.000E+00 e 0 680 78 79 #QU 0.583 #SUP 0.58 251 4.474 8.548 115.453 3 U 3.624E+05 0.000E+00 e 0 443 78 79 #QU 0.981 #SUP 0.98 252 4.583 8.398 115.002 3 U 4.979E+05 0.000E+00 e 0 466 71 72 #QU 0.698 #SUP 0.70 253 9.539 8.379 115.017 3 U 6.045E+05 0.000E+00 e 0 91 71 72 #QU 0.994 #SUP 0.99 254 8.558 8.381 115.022 4 U 3.693E+06 0.000E+00 e 0 0 0 0 255 8.097 8.378 114.926 4 U 2.007E+05 0.000E+00 e 0 0 0 0 256 7.208 8.381 114.946 3 U 1.317E+06 0.000E+00 e 0 745 71 72 #QU 0.987 #SUP 0.99 257 5.796 8.380 114.946 3 U 5.046E+06 0.000E+00 e 0 469 71 72 #QU 0.950 #SUP 0.95 258 3.811 8.380 114.941 3 U 1.663E+07 0.000E+00 e 0 410 71 72 #VC 0.57286 #QU 0.793 #SUP 0.94 414 71 72 #VC 0.42714 #QU 0.697 #SUP 0.94 259 3.033 8.380 114.936 3 U 1.091E+07 0.000E+00 e 0 413 71 72 #QU 0.972 #SUP 0.97 260 0.474 8.379 114.977 3 U 9.027E+05 0.000E+00 e 0 664 71 72 #QU 0.995 #SUP 1.00 261 2.127 8.387 114.806 3 U 3.703E+05 0.000E+00 e 0 533 71 72 #QU 0.854 #SUP 0.85 262 1.203 8.379 114.880 3 U 6.512E+05 0.000E+00 e 0 467 71 72 #QU 0.963 #SUP 0.96 263 7.257 8.260 114.373 3 U 3.134E+06 0.000E+00 e 0 167 63 64 #QU 0.813 #SUP 0.81 264 3.787 8.262 114.429 3 U 5.227E+05 0.000E+00 e 0 711 63 64 #QU 0.980 #SUP 0.98 265 4.728 8.260 114.353 3 U 3.840E+06 0.000E+00 e 0 706 63 64 #QU 0.738 #SUP 0.74 266 4.472 8.261 114.332 3 U 2.840E+06 0.000E+00 e 0 513 63 64 #QU 0.996 #SUP 1.00 267 4.322 8.260 114.348 3 U 2.293E+06 0.000E+00 e 0 508 63 64 #QU 0.967 #SUP 0.97 268 2.658 8.260 114.348 3 U 3.841E+06 0.000E+00 e 0 860 63 64 #QU 0.994 #SUP 0.99 269 1.300 8.261 114.337 3 U 1.283E+06 0.000E+00 e 0 705 63 64 #QU 0.977 #SUP 0.98 270 2.546 6.875 113.541 3 U 2.126E+05 0.000E+00 e 0 732 835 833 #QU 0.592 #SUP 0.59 271 2.672 6.849 113.501 3 U 1.766E+05 0.000E+00 e 0 733 835 833 #QU 0.681 #SUP 0.68 272 7.588 6.868 113.054 3 U 1.114E+06 0.000E+00 e 0 834 835 833 #QU 0.806 #SUP 0.81 273 8.399 7.312 112.877 3 U 5.222E+06 0.000E+00 e 0 28 44 45 #QU 0.834 #SUP 0.83 274 2.156 7.313 112.902 3 U 4.022E+06 0.000E+00 e 0 576 44 45 #VC 0.60563 #QU 0.991 #SUP 1.00 689 44 45 #VC 0.39437 #QU 0.611 #SUP 1.00 275 1.413 7.311 112.876 3 U 9.451E+05 0.000E+00 e 0 487 44 45 #QU 1.000 #SUP 1.00 276 0.843 7.317 112.958 3 U 4.389E+05 0.000E+00 e 0 484 44 45 #QU 0.970 #SUP 0.97 277 7.447 7.310 112.897 3 U 6.517E+06 0.000E+00 e 0 36 44 45 #QU 0.924 #SUP 0.92 278 6.947 7.308 112.887 3 U 2.688E+05 0.000E+00 e 0 748 44 45 #QU 0.599 #SUP 0.60 279 3.730 7.310 112.877 3 U 1.762E+07 0.000E+00 e 0 488 44 45 #QU 0.883 #SUP 0.88 280 3.874 7.559 112.745 3 U 1.476E+05 0.000E+00 e 0 485 823 822 #QU 0.503 #SUP 0.50 281 1.861 7.310 112.826 3 U 1.122E+06 0.000E+00 e 0 483 44 45 #VC 0.51414 #QU 0.530 #SUP 0.80 486 44 45 #VC 0.48586 #QU 0.565 #SUP 0.80 282 3.148 6.710 112.760 4 U 2.049E+05 0.000E+00 e 0 0 0 0 #QU 0.008 283 6.854 7.558 112.649 3 U 3.130E+06 0.000E+00 e 0 751 823 822 #QU 0.283 #SUP 0.28 284 7.210 7.553 112.578 3 U 5.664E+05 0.000E+00 e 0 745 823 822 #QU 0.968 #SUP 0.97 285 6.698 7.553 112.633 3 U 5.276E+07 0.000E+00 e 0 824 823 822 #QU 0.962 #SUP 0.96 286 4.734 7.553 112.679 4 U 2.451E+06 0.000E+00 e 0 0 0 0 287 2.252 7.551 112.654 3 U 7.995E+05 0.000E+00 e 0 690 823 822 #QU 0.981 #SUP 0.98 288 2.069 7.548 112.633 4 U 5.822E+05 0.000E+00 e 0 0 0 0 289 7.537 6.711 112.633 3 U 4.922E+07 0.000E+00 e 0 823 824 822 #QU 0.897 #SUP 0.90 290 4.737 6.711 112.669 4 U 1.689E+06 0.000E+00 e 0 0 0 0 291 2.238 6.713 112.537 3 U 4.474E+05 0.000E+00 e 0 690 824 822 #QU 0.954 #SUP 0.95 292 4.919 6.801 112.359 3 U 2.998E+05 0.000E+00 e 0 637 52 53 #QU 0.789 #SUP 0.79 293 1.844 6.793 112.309 3 U 6.087E+05 0.000E+00 e 0 483 52 53 #QU 0.914 #SUP 0.91 294 2.169 7.550 112.263 3 U 1.681E+05 0.000E+00 e 0 576 823 822 #VC 0.41121 #QU 0.674 #SUP 0.92 575 823 822 #VC 0.21933 #QU 0.359 #SUP 0.92 689 823 822 #VC 0.36947 #QU 0.605 #SUP 0.92 295 8.074 6.795 112.283 3 U 1.966E+06 0.000E+00 e 0 132 52 53 #QU 0.787 #SUP 0.79 296 7.215 6.795 112.253 4 U 6.643E+06 0.000E+00 e 0 0 0 0 297 4.739 6.799 112.248 4 U 1.077E+06 0.000E+00 e 0 0 0 0 298 3.742 6.797 112.253 3 U 7.810E+05 0.000E+00 e 0 478 52 53 #QU 0.998 #SUP 1.00 299 3.576 6.798 112.248 3 U 5.425E+06 0.000E+00 e 0 482 52 53 #QU 0.915 #SUP 0.92 300 3.223 6.798 112.258 3 U 1.163E+06 0.000E+00 e 0 480 52 53 #QU 0.996 #SUP 1.00 301 2.745 6.795 112.263 3 U 7.127E+06 0.000E+00 e 0 481 52 53 #QU 0.511 #SUP 0.51 302 0.987 6.797 112.258 3 U 6.441E+06 0.000E+00 e 0 854 52 53 #QU 0.896 #SUP 0.90 303 6.624 7.264 111.959 3 U 3.038E+07 0.000E+00 e 0 827 826 825 #QU 0.926 #SUP 0.93 304 4.732 7.265 111.969 4 U 6.043E+06 0.000E+00 e 0 0 0 0 305 2.502 7.264 111.949 3 U 2.001E+06 0.000E+00 e 0 452 826 825 #QU 0.952 #SUP 0.95 306 0.810 7.265 111.918 4 U 7.150E+05 0.000E+00 e 0 0 0 0 307 7.241 6.633 111.964 3 U 2.489E+07 0.000E+00 e 0 826 827 825 #QU 0.888 #SUP 0.89 308 4.735 6.632 111.944 3 U 4.423E+06 0.000E+00 e 0 617 827 825 #QU 0.395 #SUP 0.39 309 0.806 6.634 111.903 4 U 1.248E+06 0.000E+00 e 0 0 0 0 310 8.395 7.450 111.769 3 U 7.499E+05 0.000E+00 e 0 28 36 37 #QU 0.771 #SUP 0.77 311 7.092 7.258 111.857 4 U 5.789E+05 0.000E+00 e 0 0 0 0 312 1.935 7.249 111.832 4 U 2.029E+05 0.000E+00 e 0 0 0 0 313 1.477 6.629 111.822 4 U 5.647E+05 0.000E+00 e 0 0 0 0 314 1.884 6.622 111.756 3 U 1.739E+06 0.000E+00 e 0 561 805 803 #QU 0.991 #SUP 0.99 315 6.772 7.793 111.685 4 U 1.403E+06 0.000E+00 e 0 0 0 0 316 6.609 7.793 111.634 3 U 4.665E+07 0.000E+00 e 0 805 804 803 #QU 0.889 #SUP 0.89 317 1.878 7.793 111.634 3 U 5.494E+06 0.000E+00 e 0 561 804 803 #QU 0.989 #SUP 0.99 318 7.273 7.445 111.710 4 U 7.976E+06 0.000E+00 e 0 0 0 0 319 3.867 7.447 111.731 3 U 3.454E+06 0.000E+00 e 0 485 36 37 #QU 0.998 #SUP 1.00 320 3.508 7.445 111.705 3 U 3.611E+05 0.000E+00 e 0 869 36 37 #QU 1.000 #SUP 1.00 321 2.849 7.442 111.705 3 U 6.227E+05 0.000E+00 e 0 473 36 37 #QU 0.763 #SUP 0.76 322 2.035 7.446 111.720 3 U 5.182E+06 0.000E+00 e 0 643 36 37 #QU 0.984 #SUP 0.98 323 1.871 7.446 111.700 3 U 4.463E+06 0.000E+00 e 0 486 36 37 #QU 0.866 #SUP 0.87 324 1.415 7.446 111.725 3 U 8.185E+06 0.000E+00 e 0 487 36 37 #QU 0.968 #SUP 0.97 325 0.844 7.446 111.715 3 U 5.338E+06 0.000E+00 e 0 484 36 37 #QU 0.955 #SUP 0.95 326 3.947 6.632 111.619 4 U 4.525E+05 0.000E+00 e 0 0 0 0 327 7.779 6.621 111.639 3 U 3.934E+07 0.000E+00 e 0 804 805 803 #QU 0.965 #SUP 0.97 328 4.732 7.794 111.604 4 U 2.644E+06 0.000E+00 e 0 0 0 0 329 3.750 8.413 110.792 3 U 1.667E+07 0.000E+00 e 0 634 28 29 #QU 0.899 #SUP 0.90 330 0.978 8.416 110.802 3 U 5.908E+05 0.000E+00 e 0 854 28 29 #QU 0.798 #SUP 0.80 331 7.290 8.415 110.782 3 U 5.025E+06 0.000E+00 e 0 44 28 29 #QU 0.611 #SUP 0.61 332 3.489 8.415 110.782 3 U 7.999E+06 0.000E+00 e 0 869 28 29 #QU 0.650 #SUP 0.65 333 2.707 8.416 110.716 3 U 8.477E+05 0.000E+00 e 0 632 28 29 #VC 0.51024 #QU 0.993 #SUP 1.00 749 28 29 #VC 0.48976 #QU 0.936 #SUP 1.00 334 1.410 8.418 110.711 3 U 4.725E+05 0.000E+00 e 0 487 28 29 #QU 0.975 #SUP 0.97 335 7.345 7.200 108.469 4 U 1.485E+06 0.000E+00 e 0 0 0 0 336 1.807 8.114 108.439 3 U 1.469E+05 0.000E+00 e 0 741 4 5 #QU 0.657 #SUP 0.66 337 2.884 8.112 108.363 3 U 3.575E+05 0.000E+00 e 0 490 4 5 #QU 1.000 #SUP 1.00 338 2.711 8.109 108.358 3 U 1.161E+06 0.000E+00 e 0 632 4 5 #QU 0.951 #SUP 0.95 339 4.269 7.204 108.403 3 U 4.616E+06 0.000E+00 e 0 685 20 21 #QU 0.999 #SUP 1.00 340 9.522 7.201 108.408 3 U 4.305E+06 0.000E+00 e 0 91 20 21 #QU 0.737 #SUP 0.74 341 7.448 7.197 108.459 4 U 2.569E+05 0.000E+00 e 0 0 0 0 342 5.775 7.199 108.419 3 U 9.081E+05 0.000E+00 e 0 469 20 21 #QU 0.807 #SUP 0.81 343 4.820 7.202 108.424 3 U 3.958E+05 0.000E+00 e 0 471 20 21 #QU 0.966 #SUP 0.97 344 4.541 7.200 108.358 4 U 7.387E+05 0.000E+00 e 0 0 0 0 345 3.220 7.201 108.434 3 U 5.051E+05 0.000E+00 e 0 480 20 21 #QU 0.992 #SUP 0.99 346 2.993 7.201 108.388 4 U 6.570E+06 0.000E+00 e 0 0 0 0 347 2.745 7.201 108.419 3 U 3.954E+06 0.000E+00 e 0 481 20 21 #QU 0.737 #SUP 0.74 348 0.857 7.201 108.464 3 U 5.592E+05 0.000E+00 e 0 484 20 21 #QU 0.356 #SUP 0.36 349 3.474 8.120 108.317 3 U 2.226E+05 0.000E+00 e 0 633 4 5 #QU 0.933 #SUP 0.93 350 3.912 8.110 108.307 3 U 3.526E+06 0.000E+00 e 0 692 4 5 #QU 0.998 #SUP 1.00 351 3.733 8.110 108.327 3 U 7.360E+06 0.000E+00 e 0 691 4 5 #QU 1.000 #SUP 1.00 352 2.537 8.107 108.256 3 U 2.923E+05 0.000E+00 e 0 492 4 5 #QU 0.839 #SUP 0.84 353 0.843 7.207 108.312 3 U 3.502E+05 0.000E+00 e 0 484 20 21 #QU 0.473 #SUP 0.47 354 7.866 8.457 104.133 3 U 1.210E+06 0.000E+00 e 0 150 1 2 #QU 0.906 #SUP 0.91 355 4.734 8.458 104.097 3 U 5.888E+06 0.000E+00 e 0 617 1 2 #QU 0.692 #SUP 0.69 356 4.133 8.457 104.123 3 U 2.978E+06 0.000E+00 e 0 455 1 2 #VC 0.40229 #QU 0.671 #SUP 1.00 461 1 2 #VC 0.59771 #QU 0.997 #SUP 1.00 357 3.587 8.457 104.118 3 U 3.256E+06 0.000E+00 e 0 460 1 2 #QU 1.000 #SUP 1.00 358 3.875 8.457 103.960 4 U 1.430E+05 0.000E+00 e 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 11 ppm . . . 4.706 . . 34288 3 2 . . C 13 C-aromatic . . 30 ppm . . . 126.5 . . 34288 3 3 . . H 1 H-aromatic . . 13.9767 ppm . . . 4.706 . . 34288 3 stop_ save_