data_34261 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34261 _Entry.Title ; The solution structure of the LptA-Thanatin complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-04-22 _Entry.Accession_date 2018-04-22 _Entry.Last_release_date 2018-04-30 _Entry.Original_release_date 2018-04-30 _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' 34261 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 K. Moehle K. . . . 34261 2 O. Zerbe O. . . . 34261 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ANTIBIOTIC . 34261 'LPS biosynthesis inhibitor complex NMR' . 34261 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 34261 spectral_peak_list 11 34261 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 502 34261 '15N chemical shifts' 123 34261 '1H chemical shifts' 826 34261 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 . . 2019-08-13 2018-04-22 update BMRB 'update entry citation' 34261 1 . . 2018-11-19 2018-04-22 original author 'original release' 34261 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6GD5 . 34261 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34261 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30443594 _Citation.Full_citation . _Citation.Title ; Thanatin Targets the Inter-Membrane Protein Bridge Required for Lipopolysaccharide Transport in Escherichia coli ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science advances' _Citation.Journal_volume 4 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2375-2548 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first eaau2634 _Citation.Page_last eaau2634 _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 Stefan Vetterli S. U. . . 34261 1 2 Katja Zerbe K. . . . 34261 1 3 Maik Muller M. . . . 34261 1 4 Matthias Urfer M. . . . 34261 1 5 Milon Mondal M. . . . 34261 1 6 Shuang-Yan Wang S. Y. . . 34261 1 7 Kerstin Moehle K. . . . 34261 1 8 Oliver Zerbe O. . . . 34261 1 9 Alessandra Vitale A. . . . 34261 1 10 Gabriella Pessi G. . . . 34261 1 11 Leo Eberl L. . . . 34261 1 12 Bernd Wollscheid B. . . . 34261 1 13 John Robinson J. A. . . 34261 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34261 _Assembly.ID 1 _Assembly.Name 'Lipopolysaccharide export system protein LptA, Thanatin' _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 . . . . . . 34261 1 2 entity_2 2 $entity_2 B B yes . . . . . . 34261 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 2 . 2 CYS 11 11 SG . 2 . 2 CYS 18 18 SG . . . . . . . . . . . . 34261 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34261 _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 ; VTGDTDQPIHIESDQQSLDM QGNVVTFTGNVIVTQGTIKI NADKVVVTRPGGEQGKEVID GYGKPATFYQMQDNGKPVEG HASQMHYELAKDFVVLTGNA YLQQVDSNIKGDKITYL ; _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 117 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12769.169 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The sequence does not contain the signaling sequence (residues 1-27 from UNIPROT entry P0ADV1). The first residue is numbered 28. The expressed construct is 28-159 followed by the linker SGRVE and a hexa-His tag. Deposited are coordinates for the strucured part containg residues 28-144. ; _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 28 VAL . 34261 1 2 29 THR . 34261 1 3 30 GLY . 34261 1 4 31 ASP . 34261 1 5 32 THR . 34261 1 6 33 ASP . 34261 1 7 34 GLN . 34261 1 8 35 PRO . 34261 1 9 36 ILE . 34261 1 10 37 HIS . 34261 1 11 38 ILE . 34261 1 12 39 GLU . 34261 1 13 40 SER . 34261 1 14 41 ASP . 34261 1 15 42 GLN . 34261 1 16 43 GLN . 34261 1 17 44 SER . 34261 1 18 45 LEU . 34261 1 19 46 ASP . 34261 1 20 47 MET . 34261 1 21 48 GLN . 34261 1 22 49 GLY . 34261 1 23 50 ASN . 34261 1 24 51 VAL . 34261 1 25 52 VAL . 34261 1 26 53 THR . 34261 1 27 54 PHE . 34261 1 28 55 THR . 34261 1 29 56 GLY . 34261 1 30 57 ASN . 34261 1 31 58 VAL . 34261 1 32 59 ILE . 34261 1 33 60 VAL . 34261 1 34 61 THR . 34261 1 35 62 GLN . 34261 1 36 63 GLY . 34261 1 37 64 THR . 34261 1 38 65 ILE . 34261 1 39 66 LYS . 34261 1 40 67 ILE . 34261 1 41 68 ASN . 34261 1 42 69 ALA . 34261 1 43 70 ASP . 34261 1 44 71 LYS . 34261 1 45 72 VAL . 34261 1 46 73 VAL . 34261 1 47 74 VAL . 34261 1 48 75 THR . 34261 1 49 76 ARG . 34261 1 50 77 PRO . 34261 1 51 78 GLY . 34261 1 52 79 GLY . 34261 1 53 80 GLU . 34261 1 54 81 GLN . 34261 1 55 82 GLY . 34261 1 56 83 LYS . 34261 1 57 84 GLU . 34261 1 58 85 VAL . 34261 1 59 86 ILE . 34261 1 60 87 ASP . 34261 1 61 88 GLY . 34261 1 62 89 TYR . 34261 1 63 90 GLY . 34261 1 64 91 LYS . 34261 1 65 92 PRO . 34261 1 66 93 ALA . 34261 1 67 94 THR . 34261 1 68 95 PHE . 34261 1 69 96 TYR . 34261 1 70 97 GLN . 34261 1 71 98 MET . 34261 1 72 99 GLN . 34261 1 73 100 ASP . 34261 1 74 101 ASN . 34261 1 75 102 GLY . 34261 1 76 103 LYS . 34261 1 77 104 PRO . 34261 1 78 105 VAL . 34261 1 79 106 GLU . 34261 1 80 107 GLY . 34261 1 81 108 HIS . 34261 1 82 109 ALA . 34261 1 83 110 SER . 34261 1 84 111 GLN . 34261 1 85 112 MET . 34261 1 86 113 HIS . 34261 1 87 114 TYR . 34261 1 88 115 GLU . 34261 1 89 116 LEU . 34261 1 90 117 ALA . 34261 1 91 118 LYS . 34261 1 92 119 ASP . 34261 1 93 120 PHE . 34261 1 94 121 VAL . 34261 1 95 122 VAL . 34261 1 96 123 LEU . 34261 1 97 124 THR . 34261 1 98 125 GLY . 34261 1 99 126 ASN . 34261 1 100 127 ALA . 34261 1 101 128 TYR . 34261 1 102 129 LEU . 34261 1 103 130 GLN . 34261 1 104 131 GLN . 34261 1 105 132 VAL . 34261 1 106 133 ASP . 34261 1 107 134 SER . 34261 1 108 135 ASN . 34261 1 109 136 ILE . 34261 1 110 137 LYS . 34261 1 111 138 GLY . 34261 1 112 139 ASP . 34261 1 113 140 LYS . 34261 1 114 141 ILE . 34261 1 115 142 THR . 34261 1 116 143 TYR . 34261 1 117 144 LEU . 34261 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 . VAL 1 1 34261 1 . THR 2 2 34261 1 . GLY 3 3 34261 1 . ASP 4 4 34261 1 . THR 5 5 34261 1 . ASP 6 6 34261 1 . GLN 7 7 34261 1 . PRO 8 8 34261 1 . ILE 9 9 34261 1 . HIS 10 10 34261 1 . ILE 11 11 34261 1 . GLU 12 12 34261 1 . SER 13 13 34261 1 . ASP 14 14 34261 1 . GLN 15 15 34261 1 . GLN 16 16 34261 1 . SER 17 17 34261 1 . LEU 18 18 34261 1 . ASP 19 19 34261 1 . MET 20 20 34261 1 . GLN 21 21 34261 1 . GLY 22 22 34261 1 . ASN 23 23 34261 1 . VAL 24 24 34261 1 . VAL 25 25 34261 1 . THR 26 26 34261 1 . PHE 27 27 34261 1 . THR 28 28 34261 1 . GLY 29 29 34261 1 . ASN 30 30 34261 1 . VAL 31 31 34261 1 . ILE 32 32 34261 1 . VAL 33 33 34261 1 . THR 34 34 34261 1 . GLN 35 35 34261 1 . GLY 36 36 34261 1 . THR 37 37 34261 1 . ILE 38 38 34261 1 . LYS 39 39 34261 1 . ILE 40 40 34261 1 . ASN 41 41 34261 1 . ALA 42 42 34261 1 . ASP 43 43 34261 1 . LYS 44 44 34261 1 . VAL 45 45 34261 1 . VAL 46 46 34261 1 . VAL 47 47 34261 1 . THR 48 48 34261 1 . ARG 49 49 34261 1 . PRO 50 50 34261 1 . GLY 51 51 34261 1 . GLY 52 52 34261 1 . GLU 53 53 34261 1 . GLN 54 54 34261 1 . GLY 55 55 34261 1 . LYS 56 56 34261 1 . GLU 57 57 34261 1 . VAL 58 58 34261 1 . ILE 59 59 34261 1 . ASP 60 60 34261 1 . GLY 61 61 34261 1 . TYR 62 62 34261 1 . GLY 63 63 34261 1 . LYS 64 64 34261 1 . PRO 65 65 34261 1 . ALA 66 66 34261 1 . THR 67 67 34261 1 . PHE 68 68 34261 1 . TYR 69 69 34261 1 . GLN 70 70 34261 1 . MET 71 71 34261 1 . GLN 72 72 34261 1 . ASP 73 73 34261 1 . ASN 74 74 34261 1 . GLY 75 75 34261 1 . LYS 76 76 34261 1 . PRO 77 77 34261 1 . VAL 78 78 34261 1 . GLU 79 79 34261 1 . GLY 80 80 34261 1 . HIS 81 81 34261 1 . ALA 82 82 34261 1 . SER 83 83 34261 1 . GLN 84 84 34261 1 . MET 85 85 34261 1 . HIS 86 86 34261 1 . TYR 87 87 34261 1 . GLU 88 88 34261 1 . LEU 89 89 34261 1 . ALA 90 90 34261 1 . LYS 91 91 34261 1 . ASP 92 92 34261 1 . PHE 93 93 34261 1 . VAL 94 94 34261 1 . VAL 95 95 34261 1 . LEU 96 96 34261 1 . THR 97 97 34261 1 . GLY 98 98 34261 1 . ASN 99 99 34261 1 . ALA 100 100 34261 1 . TYR 101 101 34261 1 . LEU 102 102 34261 1 . GLN 103 103 34261 1 . GLN 104 104 34261 1 . VAL 105 105 34261 1 . ASP 106 106 34261 1 . SER 107 107 34261 1 . ASN 108 108 34261 1 . ILE 109 109 34261 1 . LYS 110 110 34261 1 . GLY 111 111 34261 1 . ASP 112 112 34261 1 . LYS 113 113 34261 1 . ILE 114 114 34261 1 . THR 115 115 34261 1 . TYR 116 116 34261 1 . LEU 117 117 34261 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34261 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSKKPVPIIYCNRRTGKCQR M ; _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 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2441.984 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Disulfide bond formed . In the PDB file the first residue of Thanatin is numbered 201. ; _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 1 201 GLY . 34261 2 2 202 SER . 34261 2 3 203 LYS . 34261 2 4 204 LYS . 34261 2 5 205 PRO . 34261 2 6 206 VAL . 34261 2 7 207 PRO . 34261 2 8 208 ILE . 34261 2 9 209 ILE . 34261 2 10 210 TYR . 34261 2 11 211 CYS . 34261 2 12 212 ASN . 34261 2 13 213 ARG . 34261 2 14 214 ARG . 34261 2 15 215 THR . 34261 2 16 216 GLY . 34261 2 17 217 LYS . 34261 2 18 218 CYS . 34261 2 19 219 GLN . 34261 2 20 220 ARG . 34261 2 21 221 MET . 34261 2 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 . GLY 1 1 34261 2 . SER 2 2 34261 2 . LYS 3 3 34261 2 . LYS 4 4 34261 2 . PRO 5 5 34261 2 . VAL 6 6 34261 2 . PRO 7 7 34261 2 . ILE 8 8 34261 2 . ILE 9 9 34261 2 . TYR 10 10 34261 2 . CYS 11 11 34261 2 . ASN 12 12 34261 2 . ARG 13 13 34261 2 . ARG 14 14 34261 2 . THR 15 15 34261 2 . GLY 16 16 34261 2 . LYS 17 17 34261 2 . CYS 18 18 34261 2 . GLN 19 19 34261 2 . ARG 20 20 34261 2 . MET 21 21 34261 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 34261 _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 . 83333 organism . 'Escherichia coli K-12' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . 25922 . . . 'lptA, yhbN, b3200, JW3167' . 34261 1 2 2 $entity_2 . 29025 organism . 'Podisus maculiventris' 'Spined soldier bug' . . Eukaryota Metazoa Podisus maculiventris . . . . . . . . . . . . . 34261 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 34261 _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 . . . . . . . . . . . . 34261 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . . . . . 34261 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34261 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 mM sodium chloride, 20 mM CHAPS, 50 mM sodium phosphate, 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 entity_1 . . . 1 $entity_1 . . . . . mM . . . . 34261 1 2 entity_2 . . . 2 $entity_2 . . . . . mM . . . . 34261 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM 2 . . . 34261 1 4 CHAPS 'natural abundance' . . . . . . 20 . . mM 1 . . . 34261 1 5 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM 2 . . . 34261 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34261 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 mM sodium chloride, 20 mM CHAPS, 50 mM sodium phosphate, 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 entity_1 . . . 1 $entity_1 . . . . . mM . . . . 34261 2 2 entity_2 . . . 2 $entity_2 . . . . . mM . . . . 34261 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM 2 . . . 34261 2 4 CHAPS 'natural abundance' . . . . . . 20 . . mM 1 . . . 34261 2 5 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM 2 . . . 34261 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34261 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 mM sodium chloride, 20 mM CHAPS, 50 mM sodium phosphate, 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 entity_1 . . . 1 $entity_1 . . . . . mM . . . . 34261 3 2 entity_2 . . . 2 $entity_2 . . . . . mM . . . . 34261 3 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM 2 . . . 34261 3 4 CHAPS 'natural abundance' . . . . . . 20 . . mM 1 . . . 34261 3 5 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM 2 . . . 34261 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 34261 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 mM sodium chloride, 20 mM CHAPS, 50 mM sodium phosphate, 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 entity_1 . . . 1 $entity_1 . . . . . mM . . . . 34261 4 2 entity_2 . . . 2 $entity_2 . . . . . mM . . . . 34261 4 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM 2 . . . 34261 4 4 CHAPS 'natural abundance' . . . . . . 20 . . mM 1 . . . 34261 4 5 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM 2 . . . 34261 4 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 34261 _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' 1.15 . M 34261 1 pH 7.5 0.2 pH 34261 1 pressure 1 . bar 34261 1 temperature 308 0.1 K 34261 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34261 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.48 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34261 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34261 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34261 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 3.98 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34261 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34261 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34261 _Software.ID 3 _Software.Type . _Software.Name XPLOR-NIH _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Bruenger' . . 34261 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34261 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34261 _Software.ID 4 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34261 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 34261 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34261 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance-Neo _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 34261 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance-Neo _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34261 _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-Neo . 600 . . . 34261 1 2 NMR_spectrometer_2 Bruker Avance-Neo . 700 . . . 34261 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 34261 _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 . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34261 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34261 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34261 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34261 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34261 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34261 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34261 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34261 1 9 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34261 1 10 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34261 1 11 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34261 1 12 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34261 1 13 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34261 1 14 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34261 1 15 '13C,15N filtered, 13C edited (aliph) NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34261 1 16 '3D HNCO' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34261 1 17 '13C,15N filtered, 13C edited (aliph.) NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34261 1 18 '3D 13C,15N-filtered, 15N edited NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34261 1 19 '3D 13C,15N-filtered, 15N edited NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34261 1 20 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34261 1 21 '3D 1H-15N NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34261 1 22 '3D HCCH-TOCSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34261 1 23 '3D HBHA(CO)NH' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34261 1 24 '3D HNCACB' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34261 1 25 '3D CBCA(CO)NH' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34261 1 26 HBCBCGCDHE no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34261 1 27 HBCBCGCDCEHE no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34261 1 28 '13C,15N filtered, 13C edited (aro.) NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34261 1 29 '13C,15N filtered, 13C edited (arom.) NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34261 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 34261 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'referencing to water' 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 water protons . . . . ppm 4.65 internal indirect 0.25144954 . . . . . 34261 1 H 1 water protons . . . . ppm 4.65 internal direct 1 . . . . . 34261 1 N 15 water protons . . . . ppm 4.65 internal indirect 0.10132900 . . . . . 34261 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 34261 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 34261 1 2 '2D 1H-15N HSQC' . . . 34261 1 3 '2D 1H-13C HSQC aliphatic' . . . 34261 1 4 '2D 1H-13C HSQC aromatic' . . . 34261 1 5 '2D 1H-13C HSQC aliphatic' . . . 34261 1 6 '3D 1H-15N NOESY' . . . 34261 1 7 '3D HCCH-TOCSY' . . . 34261 1 8 '3D HBHA(CO)NH' . . . 34261 1 9 '3D HNCACB' . . . 34261 1 10 '3D CBCA(CO)NH' . . . 34261 1 11 '3D HNCO' . . . 34261 1 12 '2D 1H-13C HSQC aromatic' . . . 34261 1 13 '3D 1H-13C NOESY aromatic' . . . 34261 1 14 '3D 1H-13C NOESY aliphatic' . . . 34261 1 15 '13C,15N filtered, 13C edited (aliph) NOESY' . . . 34261 1 16 '3D HNCO' . . . 34261 1 17 '13C,15N filtered, 13C edited (aliph.) NOESY' . . . 34261 1 18 '3D 13C,15N-filtered, 15N edited NOESY' . . . 34261 1 19 '3D 13C,15N-filtered, 15N edited NOESY' . . . 34261 1 20 '3D 1H-13C NOESY aliphatic' . . . 34261 1 21 '3D 1H-15N NOESY' . . . 34261 1 22 '3D HCCH-TOCSY' . . . 34261 1 23 '3D HBHA(CO)NH' . . . 34261 1 24 '3D HNCACB' . . . 34261 1 25 '3D CBCA(CO)NH' . . . 34261 1 26 HBCBCGCDHE . . . 34261 1 27 HBCBCGCDCEHE . . . 34261 1 28 '13C,15N filtered, 13C edited (aro.) NOESY' . . . 34261 1 29 '13C,15N filtered, 13C edited (arom.) NOESY' . . . 34261 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 . 2 2 2 2 SER H H 1 7.959 0.020 . . . . . . B 202 SER H . 34261 1 2 . 2 2 2 2 SER HA H 1 4.418 0.020 . . . . . . B 202 SER HA . 34261 1 3 . 2 2 2 2 SER HB2 H 1 3.808 0.020 . . . . . . B 202 SER HB2 . 34261 1 4 . 2 2 2 2 SER HB3 H 1 3.808 0.020 . . . . . . B 202 SER HB3 . 34261 1 5 . 2 2 2 2 SER CA C 13 58.370 0.300 . . . . . . B 202 SER CA . 34261 1 6 . 2 2 2 2 SER CB C 13 63.949 0.300 . . . . . . B 202 SER CB . 34261 1 7 . 2 2 2 2 SER N N 15 121.203 0.300 . . . . . . B 202 SER N . 34261 1 8 . 2 2 3 3 LYS HA H 1 4.259 0.020 . . . . . . B 203 LYS HA . 34261 1 9 . 2 2 3 3 LYS HB2 H 1 1.734 0.020 . . . . . . B 203 LYS HB2 . 34261 1 10 . 2 2 3 3 LYS HB3 H 1 1.734 0.020 . . . . . . B 203 LYS HB3 . 34261 1 11 . 2 2 3 3 LYS HG2 H 1 1.366 0.020 . . . . . . B 203 LYS HG2 . 34261 1 12 . 2 2 3 3 LYS HG3 H 1 1.366 0.020 . . . . . . B 203 LYS HG3 . 34261 1 13 . 2 2 3 3 LYS HD2 H 1 1.643 0.020 . . . . . . B 203 LYS HD2 . 34261 1 14 . 2 2 3 3 LYS HD3 H 1 1.643 0.020 . . . . . . B 203 LYS HD3 . 34261 1 15 . 2 2 3 3 LYS HE2 H 1 2.949 0.020 . . . . . . B 203 LYS HE2 . 34261 1 16 . 2 2 3 3 LYS HE3 H 1 2.949 0.020 . . . . . . B 203 LYS HE3 . 34261 1 17 . 2 2 3 3 LYS CA C 13 56.529 0.300 . . . . . . B 203 LYS CA . 34261 1 18 . 2 2 3 3 LYS CB C 13 33.107 0.300 . . . . . . B 203 LYS CB . 34261 1 19 . 2 2 3 3 LYS CG C 13 24.431 0.300 . . . . . . B 203 LYS CG . 34261 1 20 . 2 2 3 3 LYS CD C 13 29.126 0.300 . . . . . . B 203 LYS CD . 34261 1 21 . 2 2 3 3 LYS CE C 13 42.289 0.300 . . . . . . B 203 LYS CE . 34261 1 22 . 2 2 4 4 LYS H H 1 8.357 0.020 . . . . . . B 204 LYS H . 34261 1 23 . 2 2 4 4 LYS HA H 1 4.591 0.020 . . . . . . B 204 LYS HA . 34261 1 24 . 2 2 4 4 LYS HB2 H 1 1.688 0.020 . . . . . . B 204 LYS HB2 . 34261 1 25 . 2 2 4 4 LYS HB3 H 1 1.688 0.020 . . . . . . B 204 LYS HB3 . 34261 1 26 . 2 2 4 4 LYS HG2 H 1 1.393 0.020 . . . . . . B 204 LYS HG2 . 34261 1 27 . 2 2 4 4 LYS HG3 H 1 1.393 0.020 . . . . . . B 204 LYS HG3 . 34261 1 28 . 2 2 4 4 LYS HD2 H 1 1.643 0.020 . . . . . . B 204 LYS HD2 . 34261 1 29 . 2 2 4 4 LYS HD3 H 1 1.643 0.020 . . . . . . B 204 LYS HD3 . 34261 1 30 . 2 2 4 4 LYS HE2 H 1 2.949 0.020 . . . . . . B 204 LYS HE2 . 34261 1 31 . 2 2 4 4 LYS HE3 H 1 2.949 0.020 . . . . . . B 204 LYS HE3 . 34261 1 32 . 2 2 4 4 LYS CA C 13 53.979 0.300 . . . . . . B 204 LYS CA . 34261 1 33 . 2 2 4 4 LYS CB C 13 32.714 0.300 . . . . . . B 204 LYS CB . 34261 1 34 . 2 2 4 4 LYS CG C 13 24.382 0.300 . . . . . . B 204 LYS CG . 34261 1 35 . 2 2 4 4 LYS CD C 13 29.034 0.300 . . . . . . B 204 LYS CD . 34261 1 36 . 2 2 4 4 LYS CE C 13 42.201 0.300 . . . . . . B 204 LYS CE . 34261 1 37 . 2 2 4 4 LYS N N 15 125.700 0.300 . . . . . . B 204 LYS N . 34261 1 38 . 2 2 5 5 PRO HA H 1 4.476 0.020 . . . . . . B 205 PRO HA . 34261 1 39 . 2 2 5 5 PRO HB2 H 1 2.117 0.020 . . . . . . B 205 PRO HB2 . 34261 1 40 . 2 2 5 5 PRO HB3 H 1 1.742 0.020 . . . . . . B 205 PRO HB3 . 34261 1 41 . 2 2 5 5 PRO HD2 H 1 3.823 0.020 . . . . . . B 205 PRO HD2 . 34261 1 42 . 2 2 5 5 PRO HD3 H 1 3.504 0.020 . . . . . . B 205 PRO HD3 . 34261 1 43 . 2 2 5 5 PRO CA C 13 62.799 0.300 . . . . . . B 205 PRO CA . 34261 1 44 . 2 2 5 5 PRO CB C 13 32.170 0.300 . . . . . . B 205 PRO CB . 34261 1 45 . 2 2 5 5 PRO CG C 13 27.516 0.300 . . . . . . B 205 PRO CG . 34261 1 46 . 2 2 5 5 PRO CD C 13 50.638 0.300 . . . . . . B 205 PRO CD . 34261 1 47 . 2 2 6 6 VAL H H 1 8.142 0.020 . . . . . . B 206 VAL H . 34261 1 48 . 2 2 6 6 VAL HA H 1 4.584 0.020 . . . . . . B 206 VAL HA . 34261 1 49 . 2 2 6 6 VAL HB H 1 1.943 0.020 . . . . . . B 206 VAL HB . 34261 1 50 . 2 2 6 6 VAL HG11 H 1 0.768 0.020 . . . . . . B 206 VAL HG11 . 34261 1 51 . 2 2 6 6 VAL HG12 H 1 0.768 0.020 . . . . . . B 206 VAL HG12 . 34261 1 52 . 2 2 6 6 VAL HG13 H 1 0.768 0.020 . . . . . . B 206 VAL HG13 . 34261 1 53 . 2 2 6 6 VAL HG21 H 1 0.788 0.020 . . . . . . B 206 VAL HG21 . 34261 1 54 . 2 2 6 6 VAL HG22 H 1 0.788 0.020 . . . . . . B 206 VAL HG22 . 34261 1 55 . 2 2 6 6 VAL HG23 H 1 0.788 0.020 . . . . . . B 206 VAL HG23 . 34261 1 56 . 2 2 6 6 VAL CA C 13 58.334 0.300 . . . . . . B 206 VAL CA . 34261 1 57 . 2 2 6 6 VAL CB C 13 32.019 0.300 . . . . . . B 206 VAL CB . 34261 1 58 . 2 2 6 6 VAL CG1 C 13 21.515 0.300 . . . . . . B 206 VAL CG1 . 34261 1 59 . 2 2 6 6 VAL CG2 C 13 18.481 0.300 . . . . . . B 206 VAL CG2 . 34261 1 60 . 2 2 6 6 VAL N N 15 119.493 0.300 . . . . . . B 206 VAL N . 34261 1 61 . 2 2 7 7 PRO HA H 1 4.312 0.020 . . . . . . B 207 PRO HA . 34261 1 62 . 2 2 7 7 PRO HB2 H 1 2.073 0.020 . . . . . . B 207 PRO HB2 . 34261 1 63 . 2 2 7 7 PRO HB3 H 1 1.679 0.020 . . . . . . B 207 PRO HB3 . 34261 1 64 . 2 2 7 7 PRO HD2 H 1 3.892 0.020 . . . . . . B 207 PRO HD2 . 34261 1 65 . 2 2 7 7 PRO HD3 H 1 3.430 0.020 . . . . . . B 207 PRO HD3 . 34261 1 66 . 2 2 7 7 PRO CA C 13 62.350 0.300 . . . . . . B 207 PRO CA . 34261 1 67 . 2 2 7 7 PRO CB C 13 32.575 0.300 . . . . . . B 207 PRO CB . 34261 1 68 . 2 2 7 7 PRO CG C 13 27.415 0.300 . . . . . . B 207 PRO CG . 34261 1 69 . 2 2 7 7 PRO CD C 13 50.673 0.300 . . . . . . B 207 PRO CD . 34261 1 70 . 2 2 8 8 ILE H H 1 8.537 0.020 . . . . . . B 208 ILE H . 34261 1 71 . 2 2 8 8 ILE HA H 1 4.604 0.020 . . . . . . B 208 ILE HA . 34261 1 72 . 2 2 8 8 ILE HB H 1 1.752 0.020 . . . . . . B 208 ILE HB . 34261 1 73 . 2 2 8 8 ILE HG12 H 1 1.626 0.020 . . . . . . B 208 ILE HG12 . 34261 1 74 . 2 2 8 8 ILE HG13 H 1 0.825 0.020 . . . . . . B 208 ILE HG13 . 34261 1 75 . 2 2 8 8 ILE HG21 H 1 0.719 0.020 . . . . . . B 208 ILE HG21 . 34261 1 76 . 2 2 8 8 ILE HG22 H 1 0.719 0.020 . . . . . . B 208 ILE HG22 . 34261 1 77 . 2 2 8 8 ILE HG23 H 1 0.719 0.020 . . . . . . B 208 ILE HG23 . 34261 1 78 . 2 2 8 8 ILE HD11 H 1 0.660 0.020 . . . . . . B 208 ILE HD11 . 34261 1 79 . 2 2 8 8 ILE HD12 H 1 0.660 0.020 . . . . . . B 208 ILE HD12 . 34261 1 80 . 2 2 8 8 ILE HD13 H 1 0.660 0.020 . . . . . . B 208 ILE HD13 . 34261 1 81 . 2 2 8 8 ILE CA C 13 60.642 0.300 . . . . . . B 208 ILE CA . 34261 1 82 . 2 2 8 8 ILE CB C 13 39.331 0.300 . . . . . . B 208 ILE CB . 34261 1 83 . 2 2 8 8 ILE CG1 C 13 27.540 0.300 . . . . . . B 208 ILE CG1 . 34261 1 84 . 2 2 8 8 ILE CG2 C 13 17.419 0.300 . . . . . . B 208 ILE CG2 . 34261 1 85 . 2 2 8 8 ILE CD1 C 13 13.727 0.300 . . . . . . B 208 ILE CD1 . 34261 1 86 . 2 2 8 8 ILE N N 15 121.452 0.300 . . . . . . B 208 ILE N . 34261 1 87 . 2 2 9 9 ILE H H 1 9.249 0.020 . . . . . . B 209 ILE H . 34261 1 88 . 2 2 9 9 ILE HA H 1 4.596 0.020 . . . . . . B 209 ILE HA . 34261 1 89 . 2 2 9 9 ILE HB H 1 1.674 0.020 . . . . . . B 209 ILE HB . 34261 1 90 . 2 2 9 9 ILE HG12 H 1 1.271 0.020 . . . . . . B 209 ILE HG12 . 34261 1 91 . 2 2 9 9 ILE HG13 H 1 1.009 0.020 . . . . . . B 209 ILE HG13 . 34261 1 92 . 2 2 9 9 ILE HG21 H 1 0.717 0.020 . . . . . . B 209 ILE HG21 . 34261 1 93 . 2 2 9 9 ILE HG22 H 1 0.717 0.020 . . . . . . B 209 ILE HG22 . 34261 1 94 . 2 2 9 9 ILE HG23 H 1 0.717 0.020 . . . . . . B 209 ILE HG23 . 34261 1 95 . 2 2 9 9 ILE HD11 H 1 0.693 0.020 . . . . . . B 209 ILE HD11 . 34261 1 96 . 2 2 9 9 ILE HD12 H 1 0.693 0.020 . . . . . . B 209 ILE HD12 . 34261 1 97 . 2 2 9 9 ILE HD13 H 1 0.693 0.020 . . . . . . B 209 ILE HD13 . 34261 1 98 . 2 2 9 9 ILE CA C 13 59.347 0.300 . . . . . . B 209 ILE CA . 34261 1 99 . 2 2 9 9 ILE CB C 13 39.993 0.300 . . . . . . B 209 ILE CB . 34261 1 100 . 2 2 9 9 ILE CG1 C 13 28.374 0.300 . . . . . . B 209 ILE CG1 . 34261 1 101 . 2 2 9 9 ILE CG2 C 13 18.531 0.300 . . . . . . B 209 ILE CG2 . 34261 1 102 . 2 2 9 9 ILE CD1 C 13 13.379 0.300 . . . . . . B 209 ILE CD1 . 34261 1 103 . 2 2 9 9 ILE N N 15 129.037 0.300 . . . . . . B 209 ILE N . 34261 1 104 . 2 2 10 10 TYR H H 1 9.017 0.020 . . . . . . B 210 TYR H . 34261 1 105 . 2 2 10 10 TYR HA H 1 5.770 0.020 . . . . . . B 210 TYR HA . 34261 1 106 . 2 2 10 10 TYR HB2 H 1 2.900 0.020 . . . . . . B 210 TYR HB2 . 34261 1 107 . 2 2 10 10 TYR HB3 H 1 2.493 0.020 . . . . . . B 210 TYR HB3 . 34261 1 108 . 2 2 10 10 TYR HD1 H 1 6.872 0.020 . . . . . . B 210 TYR HD1 . 34261 1 109 . 2 2 10 10 TYR HD2 H 1 6.872 0.020 . . . . . . B 210 TYR HD2 . 34261 1 110 . 2 2 10 10 TYR HE1 H 1 6.571 0.020 . . . . . . B 210 TYR HE1 . 34261 1 111 . 2 2 10 10 TYR HE2 H 1 6.571 0.020 . . . . . . B 210 TYR HE2 . 34261 1 112 . 2 2 10 10 TYR CA C 13 53.711 0.300 . . . . . . B 210 TYR CA . 34261 1 113 . 2 2 10 10 TYR CB C 13 42.670 0.300 . . . . . . B 210 TYR CB . 34261 1 114 . 2 2 10 10 TYR CD1 C 13 133.927 0.300 . . . . . . B 210 TYR CD1 . 34261 1 115 . 2 2 10 10 TYR CE1 C 13 117.099 0.300 . . . . . . B 210 TYR CE1 . 34261 1 116 . 2 2 10 10 TYR N N 15 123.050 0.300 . . . . . . B 210 TYR N . 34261 1 117 . 2 2 11 11 CYS H H 1 9.004 0.020 . . . . . . B 211 CYS H . 34261 1 118 . 2 2 11 11 CYS HA H 1 5.291 0.020 . . . . . . B 211 CYS HA . 34261 1 119 . 2 2 11 11 CYS HB2 H 1 2.772 0.020 . . . . . . B 211 CYS HB2 . 34261 1 120 . 2 2 11 11 CYS HB3 H 1 2.772 0.020 . . . . . . B 211 CYS HB3 . 34261 1 121 . 2 2 11 11 CYS CA C 13 54.795 0.300 . . . . . . B 211 CYS CA . 34261 1 122 . 2 2 11 11 CYS CB C 13 48.049 0.300 . . . . . . B 211 CYS CB . 34261 1 123 . 2 2 11 11 CYS N N 15 121.419 0.300 . . . . . . B 211 CYS N . 34261 1 124 . 2 2 12 12 ASN H H 1 8.178 0.020 . . . . . . B 212 ASN H . 34261 1 125 . 2 2 12 12 ASN HA H 1 5.058 0.020 . . . . . . B 212 ASN HA . 34261 1 126 . 2 2 12 12 ASN HB2 H 1 3.164 0.020 . . . . . . B 212 ASN HB2 . 34261 1 127 . 2 2 12 12 ASN HB3 H 1 2.765 0.020 . . . . . . B 212 ASN HB3 . 34261 1 128 . 2 2 12 12 ASN HD21 H 1 6.851 0.020 . . . . . . B 212 ASN HD21 . 34261 1 129 . 2 2 12 12 ASN HD22 H 1 8.098 0.020 . . . . . . B 212 ASN HD22 . 34261 1 130 . 2 2 12 12 ASN CA C 13 52.804 0.300 . . . . . . B 212 ASN CA . 34261 1 131 . 2 2 12 12 ASN CB C 13 40.584 0.300 . . . . . . B 212 ASN CB . 34261 1 132 . 2 2 12 12 ASN N N 15 122.734 0.300 . . . . . . B 212 ASN N . 34261 1 133 . 2 2 12 12 ASN ND2 N 15 113.790 0.300 . . . . . . B 212 ASN ND2 . 34261 1 134 . 2 2 13 13 ARG H H 1 8.589 0.020 . . . . . . B 213 ARG H . 34261 1 135 . 2 2 13 13 ARG HA H 1 4.123 0.020 . . . . . . B 213 ARG HA . 34261 1 136 . 2 2 13 13 ARG HB2 H 1 1.782 0.020 . . . . . . B 213 ARG HB2 . 34261 1 137 . 2 2 13 13 ARG HB3 H 1 1.782 0.020 . . . . . . B 213 ARG HB3 . 34261 1 138 . 2 2 13 13 ARG HG2 H 1 1.626 0.020 . . . . . . B 213 ARG HG2 . 34261 1 139 . 2 2 13 13 ARG HG3 H 1 1.449 0.020 . . . . . . B 213 ARG HG3 . 34261 1 140 . 2 2 13 13 ARG CA C 13 59.130 0.300 . . . . . . B 213 ARG CA . 34261 1 141 . 2 2 13 13 ARG CB C 13 30.953 0.300 . . . . . . B 213 ARG CB . 34261 1 142 . 2 2 13 13 ARG CG C 13 28.252 0.300 . . . . . . B 213 ARG CG . 34261 1 143 . 2 2 13 13 ARG CD C 13 43.109 0.300 . . . . . . B 213 ARG CD . 34261 1 144 . 2 2 13 13 ARG N N 15 125.958 0.300 . . . . . . B 213 ARG N . 34261 1 145 . 2 2 14 14 ARG H H 1 8.195 0.020 . . . . . . B 214 ARG H . 34261 1 146 . 2 2 14 14 ARG HA H 1 4.267 0.020 . . . . . . B 214 ARG HA . 34261 1 147 . 2 2 14 14 ARG HB2 H 1 2.192 0.020 . . . . . . B 214 ARG HB2 . 34261 1 148 . 2 2 14 14 ARG HB3 H 1 2.017 0.020 . . . . . . B 214 ARG HB3 . 34261 1 149 . 2 2 14 14 ARG HG2 H 1 1.837 0.020 . . . . . . B 214 ARG HG2 . 34261 1 150 . 2 2 14 14 ARG HG3 H 1 1.682 0.020 . . . . . . B 214 ARG HG3 . 34261 1 151 . 2 2 14 14 ARG HD2 H 1 3.259 0.020 . . . . . . B 214 ARG HD2 . 34261 1 152 . 2 2 14 14 ARG HD3 H 1 3.259 0.020 . . . . . . B 214 ARG HD3 . 34261 1 153 . 2 2 14 14 ARG CA C 13 58.423 0.300 . . . . . . B 214 ARG CA . 34261 1 154 . 2 2 14 14 ARG CB C 13 30.025 0.300 . . . . . . B 214 ARG CB . 34261 1 155 . 2 2 14 14 ARG CG C 13 27.809 0.300 . . . . . . B 214 ARG CG . 34261 1 156 . 2 2 14 14 ARG CD C 13 43.274 0.300 . . . . . . B 214 ARG CD . 34261 1 157 . 2 2 14 14 ARG N N 15 117.300 0.300 . . . . . . B 214 ARG N . 34261 1 158 . 2 2 15 15 THR H H 1 8.165 0.020 . . . . . . B 215 THR H . 34261 1 159 . 2 2 15 15 THR HA H 1 4.365 0.020 . . . . . . B 215 THR HA . 34261 1 160 . 2 2 15 15 THR HB H 1 4.365 0.020 . . . . . . B 215 THR HB . 34261 1 161 . 2 2 15 15 THR HG21 H 1 1.207 0.020 . . . . . . B 215 THR HG21 . 34261 1 162 . 2 2 15 15 THR HG22 H 1 1.207 0.020 . . . . . . B 215 THR HG22 . 34261 1 163 . 2 2 15 15 THR HG23 H 1 1.207 0.020 . . . . . . B 215 THR HG23 . 34261 1 164 . 2 2 15 15 THR CA C 13 61.702 0.300 . . . . . . B 215 THR CA . 34261 1 165 . 2 2 15 15 THR CB C 13 70.488 0.300 . . . . . . B 215 THR CB . 34261 1 166 . 2 2 15 15 THR CG2 C 13 21.154 0.300 . . . . . . B 215 THR CG2 . 34261 1 167 . 2 2 15 15 THR N N 15 107.103 0.300 . . . . . . B 215 THR N . 34261 1 168 . 2 2 16 16 GLY H H 1 8.287 0.020 . . . . . . B 216 GLY H . 34261 1 169 . 2 2 16 16 GLY HA2 H 1 4.116 0.020 . . . . . . B 216 GLY HA2 . 34261 1 170 . 2 2 16 16 GLY HA3 H 1 3.762 0.020 . . . . . . B 216 GLY HA3 . 34261 1 171 . 2 2 16 16 GLY CA C 13 45.696 0.300 . . . . . . B 216 GLY CA . 34261 1 172 . 2 2 16 16 GLY N N 15 111.160 0.300 . . . . . . B 216 GLY N . 34261 1 173 . 2 2 17 17 LYS H H 1 7.647 0.020 . . . . . . B 217 LYS H . 34261 1 174 . 2 2 17 17 LYS HA H 1 4.381 0.020 . . . . . . B 217 LYS HA . 34261 1 175 . 2 2 17 17 LYS HB2 H 1 1.713 0.020 . . . . . . B 217 LYS HB2 . 34261 1 176 . 2 2 17 17 LYS HB3 H 1 1.713 0.020 . . . . . . B 217 LYS HB3 . 34261 1 177 . 2 2 17 17 LYS HG2 H 1 1.388 0.020 . . . . . . B 217 LYS HG2 . 34261 1 178 . 2 2 17 17 LYS HG3 H 1 1.298 0.020 . . . . . . B 217 LYS HG3 . 34261 1 179 . 2 2 17 17 LYS HD2 H 1 1.632 0.020 . . . . . . B 217 LYS HD2 . 34261 1 180 . 2 2 17 17 LYS HD3 H 1 1.632 0.020 . . . . . . B 217 LYS HD3 . 34261 1 181 . 2 2 17 17 LYS HE2 H 1 2.949 0.020 . . . . . . B 217 LYS HE2 . 34261 1 182 . 2 2 17 17 LYS HE3 H 1 2.949 0.020 . . . . . . B 217 LYS HE3 . 34261 1 183 . 2 2 17 17 LYS CA C 13 55.925 0.300 . . . . . . B 217 LYS CA . 34261 1 184 . 2 2 17 17 LYS CB C 13 33.595 0.300 . . . . . . B 217 LYS CB . 34261 1 185 . 2 2 17 17 LYS CG C 13 24.837 0.300 . . . . . . B 217 LYS CG . 34261 1 186 . 2 2 17 17 LYS CD C 13 28.730 0.300 . . . . . . B 217 LYS CD . 34261 1 187 . 2 2 17 17 LYS CE C 13 42.276 0.300 . . . . . . B 217 LYS CE . 34261 1 188 . 2 2 17 17 LYS N N 15 119.099 0.300 . . . . . . B 217 LYS N . 34261 1 189 . 2 2 18 18 CYS HA H 1 5.730 0.020 . . . . . . B 218 CYS HA . 34261 1 190 . 2 2 18 18 CYS HB2 H 1 2.868 0.020 . . . . . . B 218 CYS HB2 . 34261 1 191 . 2 2 18 18 CYS HB3 H 1 2.529 0.020 . . . . . . B 218 CYS HB3 . 34261 1 192 . 2 2 18 18 CYS CA C 13 55.382 0.300 . . . . . . B 218 CYS CA . 34261 1 193 . 2 2 18 18 CYS CB C 13 47.798 0.300 . . . . . . B 218 CYS CB . 34261 1 194 . 2 2 19 19 GLN H H 1 8.896 0.020 . . . . . . B 219 GLN H . 34261 1 195 . 2 2 19 19 GLN HA H 1 4.442 0.020 . . . . . . B 219 GLN HA . 34261 1 196 . 2 2 19 19 GLN HB2 H 1 1.761 0.020 . . . . . . B 219 GLN HB2 . 34261 1 197 . 2 2 19 19 GLN HB3 H 1 1.472 0.020 . . . . . . B 219 GLN HB3 . 34261 1 198 . 2 2 19 19 GLN HG2 H 1 2.028 0.020 . . . . . . B 219 GLN HG2 . 34261 1 199 . 2 2 19 19 GLN HG3 H 1 2.028 0.020 . . . . . . B 219 GLN HG3 . 34261 1 200 . 2 2 19 19 GLN HE21 H 1 6.745 0.020 . . . . . . B 219 GLN HE21 . 34261 1 201 . 2 2 19 19 GLN HE22 H 1 7.388 0.020 . . . . . . B 219 GLN HE22 . 34261 1 202 . 2 2 19 19 GLN CA C 13 54.298 0.300 . . . . . . B 219 GLN CA . 34261 1 203 . 2 2 19 19 GLN CB C 13 33.635 0.300 . . . . . . B 219 GLN CB . 34261 1 204 . 2 2 19 19 GLN CG C 13 33.631 0.300 . . . . . . B 219 GLN CG . 34261 1 205 . 2 2 19 19 GLN N N 15 120.195 0.300 . . . . . . B 219 GLN N . 34261 1 206 . 2 2 19 19 GLN NE2 N 15 111.685 0.300 . . . . . . B 219 GLN NE2 . 34261 1 207 . 2 2 20 20 ARG H H 1 8.375 0.020 . . . . . . B 220 ARG H . 34261 1 208 . 2 2 20 20 ARG HA H 1 4.983 0.020 . . . . . . B 220 ARG HA . 34261 1 209 . 2 2 20 20 ARG HB2 H 1 1.797 0.020 . . . . . . B 220 ARG HB2 . 34261 1 210 . 2 2 20 20 ARG HB3 H 1 1.629 0.020 . . . . . . B 220 ARG HB3 . 34261 1 211 . 2 2 20 20 ARG HG2 H 1 1.488 0.020 . . . . . . B 220 ARG HG2 . 34261 1 212 . 2 2 20 20 ARG HG3 H 1 1.488 0.020 . . . . . . B 220 ARG HG3 . 34261 1 213 . 2 2 20 20 ARG HD2 H 1 3.124 0.020 . . . . . . B 220 ARG HD2 . 34261 1 214 . 2 2 20 20 ARG HD3 H 1 3.124 0.020 . . . . . . B 220 ARG HD3 . 34261 1 215 . 2 2 20 20 ARG CA C 13 55.097 0.300 . . . . . . B 220 ARG CA . 34261 1 216 . 2 2 20 20 ARG CB C 13 31.582 0.300 . . . . . . B 220 ARG CB . 34261 1 217 . 2 2 20 20 ARG CG C 13 27.521 0.300 . . . . . . B 220 ARG CG . 34261 1 218 . 2 2 20 20 ARG CD C 13 43.877 0.300 . . . . . . B 220 ARG CD . 34261 1 219 . 2 2 20 20 ARG N N 15 121.386 0.300 . . . . . . B 220 ARG N . 34261 1 220 . 2 2 21 21 MET H H 1 9.104 0.020 . . . . . . B 221 MET H . 34261 1 221 . 2 2 21 21 MET HA H 1 4.405 0.020 . . . . . . B 221 MET HA . 34261 1 222 . 2 2 21 21 MET HB2 H 1 2.052 0.020 . . . . . . B 221 MET HB2 . 34261 1 223 . 2 2 21 21 MET HB3 H 1 1.637 0.020 . . . . . . B 221 MET HB3 . 34261 1 224 . 2 2 21 21 MET HG2 H 1 2.597 0.020 . . . . . . B 221 MET HG2 . 34261 1 225 . 2 2 21 21 MET HG3 H 1 2.536 0.020 . . . . . . B 221 MET HG3 . 34261 1 226 . 2 2 21 21 MET CA C 13 58.421 0.300 . . . . . . B 221 MET CA . 34261 1 227 . 2 2 21 21 MET CB C 13 34.271 0.300 . . . . . . B 221 MET CB . 34261 1 228 . 2 2 21 21 MET CG C 13 33.608 0.300 . . . . . . B 221 MET CG . 34261 1 229 . 2 2 21 21 MET N N 15 131.010 0.300 . . . . . . B 221 MET N . 34261 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 34261 _Assigned_chem_shift_list.ID 2 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 34261 2 2 '2D 1H-15N HSQC' . . . 34261 2 3 '2D 1H-13C HSQC aliphatic' . . . 34261 2 4 '2D 1H-13C HSQC aromatic' . . . 34261 2 5 '2D 1H-13C HSQC aliphatic' . . . 34261 2 6 '3D 1H-15N NOESY' . . . 34261 2 7 '3D HCCH-TOCSY' . . . 34261 2 8 '3D HBHA(CO)NH' . . . 34261 2 9 '3D HNCACB' . . . 34261 2 10 '3D CBCA(CO)NH' . . . 34261 2 11 '3D HNCO' . . . 34261 2 12 '2D 1H-13C HSQC aromatic' . . . 34261 2 13 '3D 1H-13C NOESY aromatic' . . . 34261 2 14 '3D 1H-13C NOESY aliphatic' . . . 34261 2 15 '13C,15N filtered, 13C edited (aliph) NOESY' . . . 34261 2 16 '3D HNCO' . . . 34261 2 17 '13C,15N filtered, 13C edited (aliph.) NOESY' . . . 34261 2 18 '3D 13C,15N-filtered, 15N edited NOESY' . . . 34261 2 19 '3D 13C,15N-filtered, 15N edited NOESY' . . . 34261 2 20 '3D 1H-13C NOESY aliphatic' . . . 34261 2 21 '3D 1H-15N NOESY' . . . 34261 2 22 '3D HCCH-TOCSY' . . . 34261 2 23 '3D HBHA(CO)NH' . . . 34261 2 24 '3D HNCACB' . . . 34261 2 25 '3D CBCA(CO)NH' . . . 34261 2 26 HBCBCGCDHE . . . 34261 2 27 HBCBCGCDCEHE . . . 34261 2 28 '13C,15N filtered, 13C edited (aro.) NOESY' . . . 34261 2 29 '13C,15N filtered, 13C edited (arom.) NOESY' . . . 34261 2 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 2 2 THR HA H 1 4.029 0.020 . . . . . . A 29 THR HA . 34261 2 2 . 1 1 2 2 THR HB H 1 4.130 0.020 . . . . . . A 29 THR HB . 34261 2 3 . 1 1 2 2 THR HG21 H 1 1.219 0.020 . . . . . . A 29 THR HG21 . 34261 2 4 . 1 1 2 2 THR HG22 H 1 1.219 0.020 . . . . . . A 29 THR HG22 . 34261 2 5 . 1 1 2 2 THR HG23 H 1 1.219 0.020 . . . . . . A 29 THR HG23 . 34261 2 6 . 1 1 2 2 THR CA C 13 66.444 0.300 . . . . . . A 29 THR CA . 34261 2 7 . 1 1 2 2 THR CB C 13 68.590 0.300 . . . . . . A 29 THR CB . 34261 2 8 . 1 1 2 2 THR CG2 C 13 21.034 0.300 . . . . . . A 29 THR CG2 . 34261 2 9 . 1 1 3 3 GLY HA2 H 1 4.553 0.020 . . . . . . A 30 GLY HA2 . 34261 2 10 . 1 1 3 3 GLY HA3 H 1 3.841 0.020 . . . . . . A 30 GLY HA3 . 34261 2 11 . 1 1 3 3 GLY C C 13 177.261 0.300 . . . . . . A 30 GLY C . 34261 2 12 . 1 1 3 3 GLY CA C 13 45.160 0.300 . . . . . . A 30 GLY CA . 34261 2 13 . 1 1 4 4 ASP H H 1 8.440 0.020 . . . . . . A 31 ASP H . 34261 2 14 . 1 1 4 4 ASP HA H 1 4.583 0.020 . . . . . . A 31 ASP HA . 34261 2 15 . 1 1 4 4 ASP HB2 H 1 2.920 0.020 . . . . . . A 31 ASP HB2 . 34261 2 16 . 1 1 4 4 ASP HB3 H 1 2.685 0.020 . . . . . . A 31 ASP HB3 . 34261 2 17 . 1 1 4 4 ASP C C 13 177.890 0.300 . . . . . . A 31 ASP C . 34261 2 18 . 1 1 4 4 ASP CA C 13 59.052 0.300 . . . . . . A 31 ASP CA . 34261 2 19 . 1 1 4 4 ASP CB C 13 40.852 0.300 . . . . . . A 31 ASP CB . 34261 2 20 . 1 1 4 4 ASP N N 15 123.788 0.300 . . . . . . A 31 ASP N . 34261 2 21 . 1 1 5 5 THR H H 1 7.527 0.020 . . . . . . A 32 THR H . 34261 2 22 . 1 1 5 5 THR HA H 1 3.995 0.020 . . . . . . A 32 THR HA . 34261 2 23 . 1 1 5 5 THR HB H 1 4.569 0.020 . . . . . . A 32 THR HB . 34261 2 24 . 1 1 5 5 THR HG21 H 1 1.149 0.020 . . . . . . A 32 THR HG21 . 34261 2 25 . 1 1 5 5 THR HG22 H 1 1.149 0.020 . . . . . . A 32 THR HG22 . 34261 2 26 . 1 1 5 5 THR HG23 H 1 1.149 0.020 . . . . . . A 32 THR HG23 . 34261 2 27 . 1 1 5 5 THR C C 13 174.228 0.300 . . . . . . A 32 THR C . 34261 2 28 . 1 1 5 5 THR CA C 13 63.814 0.300 . . . . . . A 32 THR CA . 34261 2 29 . 1 1 5 5 THR CB C 13 68.041 0.300 . . . . . . A 32 THR CB . 34261 2 30 . 1 1 5 5 THR CG2 C 13 23.071 0.300 . . . . . . A 32 THR CG2 . 34261 2 31 . 1 1 5 5 THR N N 15 102.504 0.300 . . . . . . A 32 THR N . 34261 2 32 . 1 1 6 6 ASP H H 1 7.388 0.020 . . . . . . A 33 ASP H . 34261 2 33 . 1 1 6 6 ASP HA H 1 4.805 0.020 . . . . . . A 33 ASP HA . 34261 2 34 . 1 1 6 6 ASP HB2 H 1 2.873 0.020 . . . . . . A 33 ASP HB2 . 34261 2 35 . 1 1 6 6 ASP HB3 H 1 2.529 0.020 . . . . . . A 33 ASP HB3 . 34261 2 36 . 1 1 6 6 ASP C C 13 176.262 0.300 . . . . . . A 33 ASP C . 34261 2 37 . 1 1 6 6 ASP CA C 13 54.158 0.300 . . . . . . A 33 ASP CA . 34261 2 38 . 1 1 6 6 ASP CB C 13 42.143 0.300 . . . . . . A 33 ASP CB . 34261 2 39 . 1 1 6 6 ASP N N 15 118.809 0.300 . . . . . . A 33 ASP N . 34261 2 40 . 1 1 7 7 GLN H H 1 7.536 0.020 . . . . . . A 34 GLN H . 34261 2 41 . 1 1 7 7 GLN HA H 1 4.555 0.020 . . . . . . A 34 GLN HA . 34261 2 42 . 1 1 7 7 GLN HB2 H 1 2.311 0.020 . . . . . . A 34 GLN HB2 . 34261 2 43 . 1 1 7 7 GLN HB3 H 1 2.109 0.020 . . . . . . A 34 GLN HB3 . 34261 2 44 . 1 1 7 7 GLN CA C 13 53.297 0.300 . . . . . . A 34 GLN CA . 34261 2 45 . 1 1 7 7 GLN CB C 13 27.764 0.300 . . . . . . A 34 GLN CB . 34261 2 46 . 1 1 7 7 GLN N N 15 119.893 0.300 . . . . . . A 34 GLN N . 34261 2 47 . 1 1 8 8 PRO HA H 1 4.405 0.020 . . . . . . A 35 PRO HA . 34261 2 48 . 1 1 8 8 PRO HB2 H 1 2.048 0.020 . . . . . . A 35 PRO HB2 . 34261 2 49 . 1 1 8 8 PRO HB3 H 1 1.670 0.020 . . . . . . A 35 PRO HB3 . 34261 2 50 . 1 1 8 8 PRO HD2 H 1 3.780 0.020 . . . . . . A 35 PRO HD2 . 34261 2 51 . 1 1 8 8 PRO HD3 H 1 3.696 0.020 . . . . . . A 35 PRO HD3 . 34261 2 52 . 1 1 8 8 PRO C C 13 175.273 0.300 . . . . . . A 35 PRO C . 34261 2 53 . 1 1 8 8 PRO CA C 13 62.601 0.300 . . . . . . A 35 PRO CA . 34261 2 54 . 1 1 8 8 PRO CB C 13 32.932 0.300 . . . . . . A 35 PRO CB . 34261 2 55 . 1 1 8 8 PRO CG C 13 26.788 0.300 . . . . . . A 35 PRO CG . 34261 2 56 . 1 1 8 8 PRO CD C 13 50.357 0.300 . . . . . . A 35 PRO CD . 34261 2 57 . 1 1 9 9 ILE H H 1 8.447 0.020 . . . . . . A 36 ILE H . 34261 2 58 . 1 1 9 9 ILE HA H 1 4.634 0.020 . . . . . . A 36 ILE HA . 34261 2 59 . 1 1 9 9 ILE HB H 1 1.719 0.020 . . . . . . A 36 ILE HB . 34261 2 60 . 1 1 9 9 ILE HG12 H 1 1.717 0.020 . . . . . . A 36 ILE HG12 . 34261 2 61 . 1 1 9 9 ILE HG13 H 1 0.761 0.020 . . . . . . A 36 ILE HG13 . 34261 2 62 . 1 1 9 9 ILE HG21 H 1 0.673 0.020 . . . . . . A 36 ILE HG21 . 34261 2 63 . 1 1 9 9 ILE HG22 H 1 0.673 0.020 . . . . . . A 36 ILE HG22 . 34261 2 64 . 1 1 9 9 ILE HG23 H 1 0.673 0.020 . . . . . . A 36 ILE HG23 . 34261 2 65 . 1 1 9 9 ILE HD11 H 1 0.628 0.020 . . . . . . A 36 ILE HD11 . 34261 2 66 . 1 1 9 9 ILE HD12 H 1 0.628 0.020 . . . . . . A 36 ILE HD12 . 34261 2 67 . 1 1 9 9 ILE HD13 H 1 0.628 0.020 . . . . . . A 36 ILE HD13 . 34261 2 68 . 1 1 9 9 ILE C C 13 174.177 0.300 . . . . . . A 36 ILE C . 34261 2 69 . 1 1 9 9 ILE CA C 13 60.305 0.300 . . . . . . A 36 ILE CA . 34261 2 70 . 1 1 9 9 ILE CB C 13 39.004 0.300 . . . . . . A 36 ILE CB . 34261 2 71 . 1 1 9 9 ILE CG1 C 13 28.401 0.300 . . . . . . A 36 ILE CG1 . 34261 2 72 . 1 1 9 9 ILE CG2 C 13 17.495 0.300 . . . . . . A 36 ILE CG2 . 34261 2 73 . 1 1 9 9 ILE CD1 C 13 14.574 0.300 . . . . . . A 36 ILE CD1 . 34261 2 74 . 1 1 9 9 ILE N N 15 122.456 0.300 . . . . . . A 36 ILE N . 34261 2 75 . 1 1 10 10 HIS H H 1 9.252 0.020 . . . . . . A 37 HIS H . 34261 2 76 . 1 1 10 10 HIS HA H 1 5.503 0.020 . . . . . . A 37 HIS HA . 34261 2 77 . 1 1 10 10 HIS HB2 H 1 3.014 0.020 . . . . . . A 37 HIS HB2 . 34261 2 78 . 1 1 10 10 HIS HB3 H 1 2.873 0.020 . . . . . . A 37 HIS HB3 . 34261 2 79 . 1 1 10 10 HIS HE1 H 1 7.602 0.020 . . . . . . A 37 HIS HE1 . 34261 2 80 . 1 1 10 10 HIS C C 13 174.808 0.300 . . . . . . A 37 HIS C . 34261 2 81 . 1 1 10 10 HIS CA C 13 54.627 0.300 . . . . . . A 37 HIS CA . 34261 2 82 . 1 1 10 10 HIS CB C 13 32.598 0.300 . . . . . . A 37 HIS CB . 34261 2 83 . 1 1 10 10 HIS CE1 C 13 137.719 0.300 . . . . . . A 37 HIS CE1 . 34261 2 84 . 1 1 10 10 HIS N N 15 127.524 0.300 . . . . . . A 37 HIS N . 34261 2 85 . 1 1 11 11 ILE H H 1 8.965 0.020 . . . . . . A 38 ILE H . 34261 2 86 . 1 1 11 11 ILE HA H 1 4.928 0.020 . . . . . . A 38 ILE HA . 34261 2 87 . 1 1 11 11 ILE HB H 1 1.136 0.020 . . . . . . A 38 ILE HB . 34261 2 88 . 1 1 11 11 ILE HG12 H 1 1.495 0.020 . . . . . . A 38 ILE HG12 . 34261 2 89 . 1 1 11 11 ILE HG13 H 1 0.709 0.020 . . . . . . A 38 ILE HG13 . 34261 2 90 . 1 1 11 11 ILE HG21 H 1 -0.206 0.020 . . . . . . A 38 ILE HG21 . 34261 2 91 . 1 1 11 11 ILE HG22 H 1 -0.206 0.020 . . . . . . A 38 ILE HG22 . 34261 2 92 . 1 1 11 11 ILE HG23 H 1 -0.206 0.020 . . . . . . A 38 ILE HG23 . 34261 2 93 . 1 1 11 11 ILE HD11 H 1 0.404 0.020 . . . . . . A 38 ILE HD11 . 34261 2 94 . 1 1 11 11 ILE HD12 H 1 0.404 0.020 . . . . . . A 38 ILE HD12 . 34261 2 95 . 1 1 11 11 ILE HD13 H 1 0.404 0.020 . . . . . . A 38 ILE HD13 . 34261 2 96 . 1 1 11 11 ILE C C 13 173.941 0.300 . . . . . . A 38 ILE C . 34261 2 97 . 1 1 11 11 ILE CA C 13 60.262 0.300 . . . . . . A 38 ILE CA . 34261 2 98 . 1 1 11 11 ILE CB C 13 40.721 0.300 . . . . . . A 38 ILE CB . 34261 2 99 . 1 1 11 11 ILE CG1 C 13 28.611 0.300 . . . . . . A 38 ILE CG1 . 34261 2 100 . 1 1 11 11 ILE CG2 C 13 16.062 0.300 . . . . . . A 38 ILE CG2 . 34261 2 101 . 1 1 11 11 ILE CD1 C 13 14.405 0.300 . . . . . . A 38 ILE CD1 . 34261 2 102 . 1 1 11 11 ILE N N 15 125.022 0.300 . . . . . . A 38 ILE N . 34261 2 103 . 1 1 12 12 GLU H H 1 8.631 0.020 . . . . . . A 39 GLU H . 34261 2 104 . 1 1 12 12 GLU HA H 1 5.326 0.020 . . . . . . A 39 GLU HA . 34261 2 105 . 1 1 12 12 GLU HB2 H 1 1.948 0.020 . . . . . . A 39 GLU HB2 . 34261 2 106 . 1 1 12 12 GLU HB3 H 1 1.802 0.020 . . . . . . A 39 GLU HB3 . 34261 2 107 . 1 1 12 12 GLU HG2 H 1 2.103 0.020 . . . . . . A 39 GLU HG2 . 34261 2 108 . 1 1 12 12 GLU HG3 H 1 2.103 0.020 . . . . . . A 39 GLU HG3 . 34261 2 109 . 1 1 12 12 GLU C C 13 174.569 0.300 . . . . . . A 39 GLU C . 34261 2 110 . 1 1 12 12 GLU CA C 13 54.537 0.300 . . . . . . A 39 GLU CA . 34261 2 111 . 1 1 12 12 GLU CB C 13 34.165 0.300 . . . . . . A 39 GLU CB . 34261 2 112 . 1 1 12 12 GLU CG C 13 37.216 0.300 . . . . . . A 39 GLU CG . 34261 2 113 . 1 1 12 12 GLU N N 15 127.799 0.300 . . . . . . A 39 GLU N . 34261 2 114 . 1 1 13 13 SER H H 1 7.855 0.020 . . . . . . A 40 SER H . 34261 2 115 . 1 1 13 13 SER HA H 1 4.800 0.020 . . . . . . A 40 SER HA . 34261 2 116 . 1 1 13 13 SER HB2 H 1 4.251 0.020 . . . . . . A 40 SER HB2 . 34261 2 117 . 1 1 13 13 SER HB3 H 1 3.893 0.020 . . . . . . A 40 SER HB3 . 34261 2 118 . 1 1 13 13 SER HG H 1 5.000 0.020 . . . . . . A 40 SER HG . 34261 2 119 . 1 1 13 13 SER C C 13 172.796 0.300 . . . . . . A 40 SER C . 34261 2 120 . 1 1 13 13 SER CA C 13 57.861 0.300 . . . . . . A 40 SER CA . 34261 2 121 . 1 1 13 13 SER CB C 13 67.893 0.300 . . . . . . A 40 SER CB . 34261 2 122 . 1 1 13 13 SER N N 15 114.570 0.300 . . . . . . A 40 SER N . 34261 2 123 . 1 1 14 14 ASP H H 1 8.622 0.020 . . . . . . A 41 ASP H . 34261 2 124 . 1 1 14 14 ASP HA H 1 4.761 0.020 . . . . . . A 41 ASP HA . 34261 2 125 . 1 1 14 14 ASP HB2 H 1 3.071 0.020 . . . . . . A 41 ASP HB2 . 34261 2 126 . 1 1 14 14 ASP HB3 H 1 2.807 0.020 . . . . . . A 41 ASP HB3 . 34261 2 127 . 1 1 14 14 ASP C C 13 176.517 0.300 . . . . . . A 41 ASP C . 34261 2 128 . 1 1 14 14 ASP CA C 13 57.762 0.300 . . . . . . A 41 ASP CA . 34261 2 129 . 1 1 14 14 ASP CB C 13 41.393 0.300 . . . . . . A 41 ASP CB . 34261 2 130 . 1 1 14 14 ASP N N 15 121.346 0.300 . . . . . . A 41 ASP N . 34261 2 131 . 1 1 15 15 GLN H H 1 8.514 0.020 . . . . . . A 42 GLN H . 34261 2 132 . 1 1 15 15 GLN HA H 1 4.809 0.020 . . . . . . A 42 GLN HA . 34261 2 133 . 1 1 15 15 GLN HB3 H 1 2.059 0.020 . . . . . . A 42 GLN HB3 . 34261 2 134 . 1 1 15 15 GLN CA C 13 54.855 0.300 . . . . . . A 42 GLN CA . 34261 2 135 . 1 1 15 15 GLN CB C 13 32.686 0.300 . . . . . . A 42 GLN CB . 34261 2 136 . 1 1 15 15 GLN N N 15 115.443 0.300 . . . . . . A 42 GLN N . 34261 2 137 . 1 1 16 16 GLN HA H 1 5.250 0.020 . . . . . . A 43 GLN HA . 34261 2 138 . 1 1 16 16 GLN HB2 H 1 2.011 0.020 . . . . . . A 43 GLN HB2 . 34261 2 139 . 1 1 16 16 GLN HB3 H 1 1.544 0.020 . . . . . . A 43 GLN HB3 . 34261 2 140 . 1 1 16 16 GLN HG2 H 1 2.079 0.020 . . . . . . A 43 GLN HG2 . 34261 2 141 . 1 1 16 16 GLN HG3 H 1 2.079 0.020 . . . . . . A 43 GLN HG3 . 34261 2 142 . 1 1 16 16 GLN HE21 H 1 6.597 0.020 . . . . . . A 43 GLN HE21 . 34261 2 143 . 1 1 16 16 GLN HE22 H 1 7.083 0.020 . . . . . . A 43 GLN HE22 . 34261 2 144 . 1 1 16 16 GLN C C 13 173.918 0.300 . . . . . . A 43 GLN C . 34261 2 145 . 1 1 16 16 GLN CA C 13 54.915 0.300 . . . . . . A 43 GLN CA . 34261 2 146 . 1 1 16 16 GLN CB C 13 33.068 0.300 . . . . . . A 43 GLN CB . 34261 2 147 . 1 1 16 16 GLN NE2 N 15 110.528 0.300 . . . . . . A 43 GLN NE2 . 34261 2 148 . 1 1 17 17 SER H H 1 8.456 0.020 . . . . . . A 44 SER H . 34261 2 149 . 1 1 17 17 SER HA H 1 4.576 0.020 . . . . . . A 44 SER HA . 34261 2 150 . 1 1 17 17 SER HB2 H 1 3.623 0.020 . . . . . . A 44 SER HB2 . 34261 2 151 . 1 1 17 17 SER HB3 H 1 3.623 0.020 . . . . . . A 44 SER HB3 . 34261 2 152 . 1 1 17 17 SER C C 13 172.545 0.300 . . . . . . A 44 SER C . 34261 2 153 . 1 1 17 17 SER CA C 13 57.415 0.300 . . . . . . A 44 SER CA . 34261 2 154 . 1 1 17 17 SER CB C 13 64.862 0.300 . . . . . . A 44 SER CB . 34261 2 155 . 1 1 17 17 SER N N 15 116.099 0.300 . . . . . . A 44 SER N . 34261 2 156 . 1 1 18 18 LEU H H 1 8.665 0.020 . . . . . . A 45 LEU H . 34261 2 157 . 1 1 18 18 LEU HA H 1 4.685 0.020 . . . . . . A 45 LEU HA . 34261 2 158 . 1 1 18 18 LEU HB2 H 1 1.606 0.020 . . . . . . A 45 LEU HB2 . 34261 2 159 . 1 1 18 18 LEU HB3 H 1 1.606 0.020 . . . . . . A 45 LEU HB3 . 34261 2 160 . 1 1 18 18 LEU HG H 1 1.596 0.020 . . . . . . A 45 LEU HG . 34261 2 161 . 1 1 18 18 LEU HD11 H 1 0.864 0.020 . . . . . . A 45 LEU HD11 . 34261 2 162 . 1 1 18 18 LEU HD12 H 1 0.864 0.020 . . . . . . A 45 LEU HD12 . 34261 2 163 . 1 1 18 18 LEU HD13 H 1 0.864 0.020 . . . . . . A 45 LEU HD13 . 34261 2 164 . 1 1 18 18 LEU HD21 H 1 0.864 0.020 . . . . . . A 45 LEU HD21 . 34261 2 165 . 1 1 18 18 LEU HD22 H 1 0.864 0.020 . . . . . . A 45 LEU HD22 . 34261 2 166 . 1 1 18 18 LEU HD23 H 1 0.864 0.020 . . . . . . A 45 LEU HD23 . 34261 2 167 . 1 1 18 18 LEU C C 13 175.791 0.300 . . . . . . A 45 LEU C . 34261 2 168 . 1 1 18 18 LEU CA C 13 55.298 0.300 . . . . . . A 45 LEU CA . 34261 2 169 . 1 1 18 18 LEU CB C 13 44.169 0.300 . . . . . . A 45 LEU CB . 34261 2 170 . 1 1 18 18 LEU CG C 13 28.484 0.300 . . . . . . A 45 LEU CG . 34261 2 171 . 1 1 18 18 LEU CD1 C 13 24.545 0.300 . . . . . . A 45 LEU CD1 . 34261 2 172 . 1 1 18 18 LEU CD2 C 13 25.491 0.300 . . . . . . A 45 LEU CD2 . 34261 2 173 . 1 1 18 18 LEU N N 15 127.493 0.300 . . . . . . A 45 LEU N . 34261 2 174 . 1 1 19 19 ASP H H 1 8.480 0.020 . . . . . . A 46 ASP H . 34261 2 175 . 1 1 19 19 ASP HA H 1 4.793 0.020 . . . . . . A 46 ASP HA . 34261 2 176 . 1 1 19 19 ASP HB2 H 1 2.672 0.020 . . . . . . A 46 ASP HB2 . 34261 2 177 . 1 1 19 19 ASP HB3 H 1 2.623 0.020 . . . . . . A 46 ASP HB3 . 34261 2 178 . 1 1 19 19 ASP CA C 13 52.821 0.300 . . . . . . A 46 ASP CA . 34261 2 179 . 1 1 19 19 ASP CB C 13 43.007 0.300 . . . . . . A 46 ASP CB . 34261 2 180 . 1 1 19 19 ASP N N 15 122.723 0.300 . . . . . . A 46 ASP N . 34261 2 181 . 1 1 20 20 MET CA C 13 56.712 0.300 . . . . . . A 47 MET CA . 34261 2 182 . 1 1 20 20 MET CB C 13 31.470 0.300 . . . . . . A 47 MET CB . 34261 2 183 . 1 1 21 21 GLN H H 1 8.535 0.020 . . . . . . A 48 GLN H . 34261 2 184 . 1 1 21 21 GLN HA H 1 4.040 0.020 . . . . . . A 48 GLN HA . 34261 2 185 . 1 1 21 21 GLN HB2 H 1 2.168 0.020 . . . . . . A 48 GLN HB2 . 34261 2 186 . 1 1 21 21 GLN HB3 H 1 2.168 0.020 . . . . . . A 48 GLN HB3 . 34261 2 187 . 1 1 21 21 GLN C C 13 176.304 0.300 . . . . . . A 48 GLN C . 34261 2 188 . 1 1 21 21 GLN CA C 13 57.150 0.300 . . . . . . A 48 GLN CA . 34261 2 189 . 1 1 21 21 GLN CB C 13 27.924 0.300 . . . . . . A 48 GLN CB . 34261 2 190 . 1 1 21 21 GLN N N 15 115.757 0.300 . . . . . . A 48 GLN N . 34261 2 191 . 1 1 22 22 GLY H H 1 7.807 0.020 . . . . . . A 49 GLY H . 34261 2 192 . 1 1 22 22 GLY HA2 H 1 4.067 0.020 . . . . . . A 49 GLY HA2 . 34261 2 193 . 1 1 22 22 GLY HA3 H 1 3.594 0.020 . . . . . . A 49 GLY HA3 . 34261 2 194 . 1 1 22 22 GLY C C 13 173.638 0.300 . . . . . . A 49 GLY C . 34261 2 195 . 1 1 22 22 GLY CA C 13 45.233 0.300 . . . . . . A 49 GLY CA . 34261 2 196 . 1 1 22 22 GLY N N 15 105.735 0.300 . . . . . . A 49 GLY N . 34261 2 197 . 1 1 23 23 ASN H H 1 7.984 0.020 . . . . . . A 50 ASN H . 34261 2 198 . 1 1 23 23 ASN HA H 1 4.661 0.020 . . . . . . A 50 ASN HA . 34261 2 199 . 1 1 23 23 ASN HB2 H 1 3.228 0.020 . . . . . . A 50 ASN HB2 . 34261 2 200 . 1 1 23 23 ASN HB3 H 1 2.880 0.020 . . . . . . A 50 ASN HB3 . 34261 2 201 . 1 1 23 23 ASN C C 13 173.595 0.300 . . . . . . A 50 ASN C . 34261 2 202 . 1 1 23 23 ASN CA C 13 54.305 0.300 . . . . . . A 50 ASN CA . 34261 2 203 . 1 1 23 23 ASN CB C 13 39.196 0.300 . . . . . . A 50 ASN CB . 34261 2 204 . 1 1 23 23 ASN N N 15 115.569 0.300 . . . . . . A 50 ASN N . 34261 2 205 . 1 1 24 24 VAL H H 1 7.566 0.020 . . . . . . A 51 VAL H . 34261 2 206 . 1 1 24 24 VAL HA H 1 4.934 0.020 . . . . . . A 51 VAL HA . 34261 2 207 . 1 1 24 24 VAL HB H 1 1.661 0.020 . . . . . . A 51 VAL HB . 34261 2 208 . 1 1 24 24 VAL HG11 H 1 0.737 0.020 . . . . . . A 51 VAL HG11 . 34261 2 209 . 1 1 24 24 VAL HG12 H 1 0.737 0.020 . . . . . . A 51 VAL HG12 . 34261 2 210 . 1 1 24 24 VAL HG13 H 1 0.737 0.020 . . . . . . A 51 VAL HG13 . 34261 2 211 . 1 1 24 24 VAL HG21 H 1 0.879 0.020 . . . . . . A 51 VAL HG21 . 34261 2 212 . 1 1 24 24 VAL HG22 H 1 0.879 0.020 . . . . . . A 51 VAL HG22 . 34261 2 213 . 1 1 24 24 VAL HG23 H 1 0.879 0.020 . . . . . . A 51 VAL HG23 . 34261 2 214 . 1 1 24 24 VAL C C 13 175.002 0.300 . . . . . . A 51 VAL C . 34261 2 215 . 1 1 24 24 VAL CA C 13 61.682 0.300 . . . . . . A 51 VAL CA . 34261 2 216 . 1 1 24 24 VAL CB C 13 35.133 0.300 . . . . . . A 51 VAL CB . 34261 2 217 . 1 1 24 24 VAL CG1 C 13 21.179 0.300 . . . . . . A 51 VAL CG1 . 34261 2 218 . 1 1 24 24 VAL CG2 C 13 21.532 0.300 . . . . . . A 51 VAL CG2 . 34261 2 219 . 1 1 24 24 VAL N N 15 118.527 0.300 . . . . . . A 51 VAL N . 34261 2 220 . 1 1 25 25 VAL H H 1 8.776 0.020 . . . . . . A 52 VAL H . 34261 2 221 . 1 1 25 25 VAL HA H 1 4.460 0.020 . . . . . . A 52 VAL HA . 34261 2 222 . 1 1 25 25 VAL HB H 1 1.568 0.020 . . . . . . A 52 VAL HB . 34261 2 223 . 1 1 25 25 VAL HG11 H 1 0.034 0.020 . . . . . . A 52 VAL HG11 . 34261 2 224 . 1 1 25 25 VAL HG12 H 1 0.034 0.020 . . . . . . A 52 VAL HG12 . 34261 2 225 . 1 1 25 25 VAL HG13 H 1 0.034 0.020 . . . . . . A 52 VAL HG13 . 34261 2 226 . 1 1 25 25 VAL HG21 H 1 0.609 0.020 . . . . . . A 52 VAL HG21 . 34261 2 227 . 1 1 25 25 VAL HG22 H 1 0.609 0.020 . . . . . . A 52 VAL HG22 . 34261 2 228 . 1 1 25 25 VAL HG23 H 1 0.609 0.020 . . . . . . A 52 VAL HG23 . 34261 2 229 . 1 1 25 25 VAL C C 13 173.515 0.300 . . . . . . A 52 VAL C . 34261 2 230 . 1 1 25 25 VAL CA C 13 60.819 0.300 . . . . . . A 52 VAL CA . 34261 2 231 . 1 1 25 25 VAL CB C 13 33.975 0.300 . . . . . . A 52 VAL CB . 34261 2 232 . 1 1 25 25 VAL CG1 C 13 22.490 0.300 . . . . . . A 52 VAL CG1 . 34261 2 233 . 1 1 25 25 VAL CG2 C 13 20.996 0.300 . . . . . . A 52 VAL CG2 . 34261 2 234 . 1 1 25 25 VAL N N 15 127.280 0.300 . . . . . . A 52 VAL N . 34261 2 235 . 1 1 26 26 THR H H 1 8.279 0.020 . . . . . . A 53 THR H . 34261 2 236 . 1 1 26 26 THR HA H 1 4.828 0.020 . . . . . . A 53 THR HA . 34261 2 237 . 1 1 26 26 THR HB H 1 3.752 0.020 . . . . . . A 53 THR HB . 34261 2 238 . 1 1 26 26 THR HG21 H 1 1.036 0.020 . . . . . . A 53 THR HG21 . 34261 2 239 . 1 1 26 26 THR HG22 H 1 1.036 0.020 . . . . . . A 53 THR HG22 . 34261 2 240 . 1 1 26 26 THR HG23 H 1 1.036 0.020 . . . . . . A 53 THR HG23 . 34261 2 241 . 1 1 26 26 THR C C 13 173.074 0.300 . . . . . . A 53 THR C . 34261 2 242 . 1 1 26 26 THR CA C 13 61.969 0.300 . . . . . . A 53 THR CA . 34261 2 243 . 1 1 26 26 THR CB C 13 69.851 0.300 . . . . . . A 53 THR CB . 34261 2 244 . 1 1 26 26 THR CG2 C 13 21.363 0.300 . . . . . . A 53 THR CG2 . 34261 2 245 . 1 1 26 26 THR N N 15 121.514 0.300 . . . . . . A 53 THR N . 34261 2 246 . 1 1 27 27 PHE H H 1 10.031 0.020 . . . . . . A 54 PHE H . 34261 2 247 . 1 1 27 27 PHE HA H 1 5.178 0.020 . . . . . . A 54 PHE HA . 34261 2 248 . 1 1 27 27 PHE HB2 H 1 3.138 0.020 . . . . . . A 54 PHE HB2 . 34261 2 249 . 1 1 27 27 PHE HB3 H 1 2.910 0.020 . . . . . . A 54 PHE HB3 . 34261 2 250 . 1 1 27 27 PHE HD1 H 1 7.130 0.020 . . . . . . A 54 PHE HD1 . 34261 2 251 . 1 1 27 27 PHE HD2 H 1 7.130 0.020 . . . . . . A 54 PHE HD2 . 34261 2 252 . 1 1 27 27 PHE HE1 H 1 6.754 0.020 . . . . . . A 54 PHE HE1 . 34261 2 253 . 1 1 27 27 PHE HE2 H 1 6.754 0.020 . . . . . . A 54 PHE HE2 . 34261 2 254 . 1 1 27 27 PHE HZ H 1 6.344 0.020 . . . . . . A 54 PHE HZ . 34261 2 255 . 1 1 27 27 PHE C C 13 175.210 0.300 . . . . . . A 54 PHE C . 34261 2 256 . 1 1 27 27 PHE CA C 13 56.404 0.300 . . . . . . A 54 PHE CA . 34261 2 257 . 1 1 27 27 PHE CB C 13 41.630 0.300 . . . . . . A 54 PHE CB . 34261 2 258 . 1 1 27 27 PHE CD1 C 13 133.689 0.300 . . . . . . A 54 PHE CD1 . 34261 2 259 . 1 1 27 27 PHE CE1 C 13 130.453 0.300 . . . . . . A 54 PHE CE1 . 34261 2 260 . 1 1 27 27 PHE CZ C 13 129.225 0.300 . . . . . . A 54 PHE CZ . 34261 2 261 . 1 1 27 27 PHE N N 15 128.049 0.300 . . . . . . A 54 PHE N . 34261 2 262 . 1 1 28 28 THR H H 1 8.354 0.020 . . . . . . A 55 THR H . 34261 2 263 . 1 1 28 28 THR HA H 1 5.175 0.020 . . . . . . A 55 THR HA . 34261 2 264 . 1 1 28 28 THR HB H 1 4.200 0.020 . . . . . . A 55 THR HB . 34261 2 265 . 1 1 28 28 THR HG21 H 1 1.157 0.020 . . . . . . A 55 THR HG21 . 34261 2 266 . 1 1 28 28 THR HG22 H 1 1.157 0.020 . . . . . . A 55 THR HG22 . 34261 2 267 . 1 1 28 28 THR HG23 H 1 1.157 0.020 . . . . . . A 55 THR HG23 . 34261 2 268 . 1 1 28 28 THR C C 13 173.970 0.300 . . . . . . A 55 THR C . 34261 2 269 . 1 1 28 28 THR CA C 13 60.430 0.300 . . . . . . A 55 THR CA . 34261 2 270 . 1 1 28 28 THR CB C 13 72.552 0.300 . . . . . . A 55 THR CB . 34261 2 271 . 1 1 28 28 THR CG2 C 13 21.822 0.300 . . . . . . A 55 THR CG2 . 34261 2 272 . 1 1 28 28 THR N N 15 112.944 0.300 . . . . . . A 55 THR N . 34261 2 273 . 1 1 29 29 GLY H H 1 8.206 0.020 . . . . . . A 56 GLY H . 34261 2 274 . 1 1 29 29 GLY HA2 H 1 4.372 0.020 . . . . . . A 56 GLY HA2 . 34261 2 275 . 1 1 29 29 GLY HA3 H 1 3.653 0.020 . . . . . . A 56 GLY HA3 . 34261 2 276 . 1 1 29 29 GLY C C 13 172.932 0.300 . . . . . . A 56 GLY C . 34261 2 277 . 1 1 29 29 GLY CA C 13 46.859 0.300 . . . . . . A 56 GLY CA . 34261 2 278 . 1 1 29 29 GLY N N 15 110.721 0.300 . . . . . . A 56 GLY N . 34261 2 279 . 1 1 30 30 ASN H H 1 9.547 0.020 . . . . . . A 57 ASN H . 34261 2 280 . 1 1 30 30 ASN HA H 1 4.301 0.020 . . . . . . A 57 ASN HA . 34261 2 281 . 1 1 30 30 ASN HB2 H 1 2.889 0.020 . . . . . . A 57 ASN HB2 . 34261 2 282 . 1 1 30 30 ASN HB3 H 1 2.576 0.020 . . . . . . A 57 ASN HB3 . 34261 2 283 . 1 1 30 30 ASN HD21 H 1 7.702 0.020 . . . . . . A 57 ASN HD21 . 34261 2 284 . 1 1 30 30 ASN C C 13 173.917 0.300 . . . . . . A 57 ASN C . 34261 2 285 . 1 1 30 30 ASN CA C 13 53.891 0.300 . . . . . . A 57 ASN CA . 34261 2 286 . 1 1 30 30 ASN CB C 13 37.718 0.300 . . . . . . A 57 ASN CB . 34261 2 287 . 1 1 30 30 ASN N N 15 124.661 0.300 . . . . . . A 57 ASN N . 34261 2 288 . 1 1 30 30 ASN ND2 N 15 112.146 0.300 . . . . . . A 57 ASN ND2 . 34261 2 289 . 1 1 31 31 VAL H H 1 8.432 0.020 . . . . . . A 58 VAL H . 34261 2 290 . 1 1 31 31 VAL HA H 1 4.447 0.020 . . . . . . A 58 VAL HA . 34261 2 291 . 1 1 31 31 VAL HB H 1 1.949 0.020 . . . . . . A 58 VAL HB . 34261 2 292 . 1 1 31 31 VAL HG11 H 1 0.728 0.020 . . . . . . A 58 VAL HG11 . 34261 2 293 . 1 1 31 31 VAL HG12 H 1 0.728 0.020 . . . . . . A 58 VAL HG12 . 34261 2 294 . 1 1 31 31 VAL HG13 H 1 0.728 0.020 . . . . . . A 58 VAL HG13 . 34261 2 295 . 1 1 31 31 VAL HG21 H 1 0.791 0.020 . . . . . . A 58 VAL HG21 . 34261 2 296 . 1 1 31 31 VAL HG22 H 1 0.791 0.020 . . . . . . A 58 VAL HG22 . 34261 2 297 . 1 1 31 31 VAL HG23 H 1 0.791 0.020 . . . . . . A 58 VAL HG23 . 34261 2 298 . 1 1 31 31 VAL C C 13 176.829 0.300 . . . . . . A 58 VAL C . 34261 2 299 . 1 1 31 31 VAL CA C 13 62.989 0.300 . . . . . . A 58 VAL CA . 34261 2 300 . 1 1 31 31 VAL CB C 13 31.309 0.300 . . . . . . A 58 VAL CB . 34261 2 301 . 1 1 31 31 VAL CG1 C 13 22.999 0.300 . . . . . . A 58 VAL CG1 . 34261 2 302 . 1 1 31 31 VAL CG2 C 13 20.904 0.300 . . . . . . A 58 VAL CG2 . 34261 2 303 . 1 1 31 31 VAL N N 15 120.591 0.300 . . . . . . A 58 VAL N . 34261 2 304 . 1 1 32 32 ILE H H 1 8.770 0.020 . . . . . . A 59 ILE H . 34261 2 305 . 1 1 32 32 ILE HA H 1 4.919 0.020 . . . . . . A 59 ILE HA . 34261 2 306 . 1 1 32 32 ILE HB H 1 1.600 0.020 . . . . . . A 59 ILE HB . 34261 2 307 . 1 1 32 32 ILE HG12 H 1 1.442 0.020 . . . . . . A 59 ILE HG12 . 34261 2 308 . 1 1 32 32 ILE HG21 H 1 0.762 0.020 . . . . . . A 59 ILE HG21 . 34261 2 309 . 1 1 32 32 ILE HG22 H 1 0.762 0.020 . . . . . . A 59 ILE HG22 . 34261 2 310 . 1 1 32 32 ILE HG23 H 1 0.762 0.020 . . . . . . A 59 ILE HG23 . 34261 2 311 . 1 1 32 32 ILE HD11 H 1 0.770 0.020 . . . . . . A 59 ILE HD11 . 34261 2 312 . 1 1 32 32 ILE HD12 H 1 0.770 0.020 . . . . . . A 59 ILE HD12 . 34261 2 313 . 1 1 32 32 ILE HD13 H 1 0.770 0.020 . . . . . . A 59 ILE HD13 . 34261 2 314 . 1 1 32 32 ILE C C 13 175.519 0.300 . . . . . . A 59 ILE C . 34261 2 315 . 1 1 32 32 ILE CA C 13 60.420 0.300 . . . . . . A 59 ILE CA . 34261 2 316 . 1 1 32 32 ILE CB C 13 40.886 0.300 . . . . . . A 59 ILE CB . 34261 2 317 . 1 1 32 32 ILE CG1 C 13 27.235 0.300 . . . . . . A 59 ILE CG1 . 34261 2 318 . 1 1 32 32 ILE CG2 C 13 17.644 0.300 . . . . . . A 59 ILE CG2 . 34261 2 319 . 1 1 32 32 ILE CD1 C 13 13.657 0.300 . . . . . . A 59 ILE CD1 . 34261 2 320 . 1 1 32 32 ILE N N 15 128.021 0.300 . . . . . . A 59 ILE N . 34261 2 321 . 1 1 33 33 VAL H H 1 9.399 0.020 . . . . . . A 60 VAL H . 34261 2 322 . 1 1 33 33 VAL HA H 1 4.875 0.020 . . . . . . A 60 VAL HA . 34261 2 323 . 1 1 33 33 VAL HB H 1 2.152 0.020 . . . . . . A 60 VAL HB . 34261 2 324 . 1 1 33 33 VAL HG11 H 1 0.743 0.020 . . . . . . A 60 VAL HG11 . 34261 2 325 . 1 1 33 33 VAL HG12 H 1 0.743 0.020 . . . . . . A 60 VAL HG12 . 34261 2 326 . 1 1 33 33 VAL HG13 H 1 0.743 0.020 . . . . . . A 60 VAL HG13 . 34261 2 327 . 1 1 33 33 VAL HG21 H 1 0.743 0.020 . . . . . . A 60 VAL HG21 . 34261 2 328 . 1 1 33 33 VAL HG22 H 1 0.743 0.020 . . . . . . A 60 VAL HG22 . 34261 2 329 . 1 1 33 33 VAL HG23 H 1 0.743 0.020 . . . . . . A 60 VAL HG23 . 34261 2 330 . 1 1 33 33 VAL C C 13 174.947 0.300 . . . . . . A 60 VAL C . 34261 2 331 . 1 1 33 33 VAL CA C 13 60.334 0.300 . . . . . . A 60 VAL CA . 34261 2 332 . 1 1 33 33 VAL CB C 13 33.075 0.300 . . . . . . A 60 VAL CB . 34261 2 333 . 1 1 33 33 VAL N N 15 130.515 0.300 . . . . . . A 60 VAL N . 34261 2 334 . 1 1 34 34 THR H H 1 9.657 0.020 . . . . . . A 61 THR H . 34261 2 335 . 1 1 34 34 THR HA H 1 5.442 0.020 . . . . . . A 61 THR HA . 34261 2 336 . 1 1 34 34 THR HB H 1 4.120 0.020 . . . . . . A 61 THR HB . 34261 2 337 . 1 1 34 34 THR HG21 H 1 1.181 0.020 . . . . . . A 61 THR HG21 . 34261 2 338 . 1 1 34 34 THR HG22 H 1 1.181 0.020 . . . . . . A 61 THR HG22 . 34261 2 339 . 1 1 34 34 THR HG23 H 1 1.181 0.020 . . . . . . A 61 THR HG23 . 34261 2 340 . 1 1 34 34 THR C C 13 173.611 0.300 . . . . . . A 61 THR C . 34261 2 341 . 1 1 34 34 THR CA C 13 59.707 0.300 . . . . . . A 61 THR CA . 34261 2 342 . 1 1 34 34 THR CB C 13 71.939 0.300 . . . . . . A 61 THR CB . 34261 2 343 . 1 1 34 34 THR N N 15 119.898 0.300 . . . . . . A 61 THR N . 34261 2 344 . 1 1 35 35 GLN H H 1 8.543 0.020 . . . . . . A 62 GLN H . 34261 2 345 . 1 1 35 35 GLN HA H 1 4.663 0.020 . . . . . . A 62 GLN HA . 34261 2 346 . 1 1 35 35 GLN HB2 H 1 2.285 0.020 . . . . . . A 62 GLN HB2 . 34261 2 347 . 1 1 35 35 GLN HB3 H 1 2.213 0.020 . . . . . . A 62 GLN HB3 . 34261 2 348 . 1 1 35 35 GLN HG2 H 1 2.399 0.020 . . . . . . A 62 GLN HG2 . 34261 2 349 . 1 1 35 35 GLN HG3 H 1 2.149 0.020 . . . . . . A 62 GLN HG3 . 34261 2 350 . 1 1 35 35 GLN HE21 H 1 6.212 0.020 . . . . . . A 62 GLN HE21 . 34261 2 351 . 1 1 35 35 GLN HE22 H 1 7.726 0.020 . . . . . . A 62 GLN HE22 . 34261 2 352 . 1 1 35 35 GLN C C 13 175.495 0.300 . . . . . . A 62 GLN C . 34261 2 353 . 1 1 35 35 GLN CA C 13 55.259 0.300 . . . . . . A 62 GLN CA . 34261 2 354 . 1 1 35 35 GLN CB C 13 29.348 0.300 . . . . . . A 62 GLN CB . 34261 2 355 . 1 1 35 35 GLN N N 15 124.825 0.300 . . . . . . A 62 GLN N . 34261 2 356 . 1 1 35 35 GLN NE2 N 15 108.277 0.300 . . . . . . A 62 GLN NE2 . 34261 2 357 . 1 1 36 36 GLY H H 1 9.167 0.020 . . . . . . A 63 GLY H . 34261 2 358 . 1 1 36 36 GLY HA2 H 1 4.361 0.020 . . . . . . A 63 GLY HA2 . 34261 2 359 . 1 1 36 36 GLY HA3 H 1 3.604 0.020 . . . . . . A 63 GLY HA3 . 34261 2 360 . 1 1 36 36 GLY C C 13 176.087 0.300 . . . . . . A 63 GLY C . 34261 2 361 . 1 1 36 36 GLY CA C 13 46.806 0.300 . . . . . . A 63 GLY CA . 34261 2 362 . 1 1 36 36 GLY N N 15 116.566 0.300 . . . . . . A 63 GLY N . 34261 2 363 . 1 1 37 37 THR H H 1 9.535 0.020 . . . . . . A 64 THR H . 34261 2 364 . 1 1 37 37 THR HA H 1 4.411 0.020 . . . . . . A 64 THR HA . 34261 2 365 . 1 1 37 37 THR HB H 1 4.520 0.020 . . . . . . A 64 THR HB . 34261 2 366 . 1 1 37 37 THR HG21 H 1 1.384 0.020 . . . . . . A 64 THR HG21 . 34261 2 367 . 1 1 37 37 THR HG22 H 1 1.384 0.020 . . . . . . A 64 THR HG22 . 34261 2 368 . 1 1 37 37 THR HG23 H 1 1.384 0.020 . . . . . . A 64 THR HG23 . 34261 2 369 . 1 1 37 37 THR C C 13 175.026 0.300 . . . . . . A 64 THR C . 34261 2 370 . 1 1 37 37 THR CA C 13 63.100 0.300 . . . . . . A 64 THR CA . 34261 2 371 . 1 1 37 37 THR CB C 13 70.151 0.300 . . . . . . A 64 THR CB . 34261 2 372 . 1 1 37 37 THR CG2 C 13 22.550 0.300 . . . . . . A 64 THR CG2 . 34261 2 373 . 1 1 37 37 THR N N 15 120.499 0.300 . . . . . . A 64 THR N . 34261 2 374 . 1 1 38 38 ILE H H 1 8.187 0.020 . . . . . . A 65 ILE H . 34261 2 375 . 1 1 38 38 ILE HA H 1 4.439 0.020 . . . . . . A 65 ILE HA . 34261 2 376 . 1 1 38 38 ILE HB H 1 2.330 0.020 . . . . . . A 65 ILE HB . 34261 2 377 . 1 1 38 38 ILE HG21 H 1 0.657 0.020 . . . . . . A 65 ILE HG21 . 34261 2 378 . 1 1 38 38 ILE HG22 H 1 0.657 0.020 . . . . . . A 65 ILE HG22 . 34261 2 379 . 1 1 38 38 ILE HG23 H 1 0.657 0.020 . . . . . . A 65 ILE HG23 . 34261 2 380 . 1 1 38 38 ILE HD11 H 1 0.893 0.020 . . . . . . A 65 ILE HD11 . 34261 2 381 . 1 1 38 38 ILE HD12 H 1 0.893 0.020 . . . . . . A 65 ILE HD12 . 34261 2 382 . 1 1 38 38 ILE HD13 H 1 0.893 0.020 . . . . . . A 65 ILE HD13 . 34261 2 383 . 1 1 38 38 ILE C C 13 176.693 0.300 . . . . . . A 65 ILE C . 34261 2 384 . 1 1 38 38 ILE CA C 13 62.368 0.300 . . . . . . A 65 ILE CA . 34261 2 385 . 1 1 38 38 ILE CB C 13 37.352 0.300 . . . . . . A 65 ILE CB . 34261 2 386 . 1 1 38 38 ILE CG1 C 13 29.750 0.300 . . . . . . A 65 ILE CG1 . 34261 2 387 . 1 1 38 38 ILE CG2 C 13 15.974 0.300 . . . . . . A 65 ILE CG2 . 34261 2 388 . 1 1 38 38 ILE CD1 C 13 13.600 0.300 . . . . . . A 65 ILE CD1 . 34261 2 389 . 1 1 38 38 ILE N N 15 123.270 0.300 . . . . . . A 65 ILE N . 34261 2 390 . 1 1 39 39 LYS H H 1 9.130 0.020 . . . . . . A 66 LYS H . 34261 2 391 . 1 1 39 39 LYS HA H 1 5.345 0.020 . . . . . . A 66 LYS HA . 34261 2 392 . 1 1 39 39 LYS HB2 H 1 1.519 0.020 . . . . . . A 66 LYS HB2 . 34261 2 393 . 1 1 39 39 LYS HB3 H 1 1.519 0.020 . . . . . . A 66 LYS HB3 . 34261 2 394 . 1 1 39 39 LYS HG2 H 1 1.147 0.020 . . . . . . A 66 LYS HG2 . 34261 2 395 . 1 1 39 39 LYS HG3 H 1 1.147 0.020 . . . . . . A 66 LYS HG3 . 34261 2 396 . 1 1 39 39 LYS HD2 H 1 1.423 0.020 . . . . . . A 66 LYS HD2 . 34261 2 397 . 1 1 39 39 LYS HD3 H 1 1.423 0.020 . . . . . . A 66 LYS HD3 . 34261 2 398 . 1 1 39 39 LYS HE2 H 1 2.694 0.020 . . . . . . A 66 LYS HE2 . 34261 2 399 . 1 1 39 39 LYS HE3 H 1 2.694 0.020 . . . . . . A 66 LYS HE3 . 34261 2 400 . 1 1 39 39 LYS C C 13 176.115 0.300 . . . . . . A 66 LYS C . 34261 2 401 . 1 1 39 39 LYS CA C 13 55.023 0.300 . . . . . . A 66 LYS CA . 34261 2 402 . 1 1 39 39 LYS CB C 13 35.866 0.300 . . . . . . A 66 LYS CB . 34261 2 403 . 1 1 39 39 LYS CG C 13 24.455 0.300 . . . . . . A 66 LYS CG . 34261 2 404 . 1 1 39 39 LYS CD C 13 29.201 0.300 . . . . . . A 66 LYS CD . 34261 2 405 . 1 1 39 39 LYS CE C 13 41.775 0.300 . . . . . . A 66 LYS CE . 34261 2 406 . 1 1 39 39 LYS N N 15 128.495 0.300 . . . . . . A 66 LYS N . 34261 2 407 . 1 1 40 40 ILE H H 1 9.536 0.020 . . . . . . A 67 ILE H . 34261 2 408 . 1 1 40 40 ILE HA H 1 5.169 0.020 . . . . . . A 67 ILE HA . 34261 2 409 . 1 1 40 40 ILE HB H 1 1.543 0.020 . . . . . . A 67 ILE HB . 34261 2 410 . 1 1 40 40 ILE HG21 H 1 0.839 0.020 . . . . . . A 67 ILE HG21 . 34261 2 411 . 1 1 40 40 ILE HG22 H 1 0.839 0.020 . . . . . . A 67 ILE HG22 . 34261 2 412 . 1 1 40 40 ILE HG23 H 1 0.839 0.020 . . . . . . A 67 ILE HG23 . 34261 2 413 . 1 1 40 40 ILE HD11 H 1 0.739 0.020 . . . . . . A 67 ILE HD11 . 34261 2 414 . 1 1 40 40 ILE HD12 H 1 0.739 0.020 . . . . . . A 67 ILE HD12 . 34261 2 415 . 1 1 40 40 ILE HD13 H 1 0.739 0.020 . . . . . . A 67 ILE HD13 . 34261 2 416 . 1 1 40 40 ILE C C 13 174.209 0.300 . . . . . . A 67 ILE C . 34261 2 417 . 1 1 40 40 ILE CA C 13 59.428 0.300 . . . . . . A 67 ILE CA . 34261 2 418 . 1 1 40 40 ILE CB C 13 42.647 0.300 . . . . . . A 67 ILE CB . 34261 2 419 . 1 1 40 40 ILE CG1 C 13 28.493 0.300 . . . . . . A 67 ILE CG1 . 34261 2 420 . 1 1 40 40 ILE CG2 C 13 15.637 0.300 . . . . . . A 67 ILE CG2 . 34261 2 421 . 1 1 40 40 ILE CD1 C 13 12.789 0.300 . . . . . . A 67 ILE CD1 . 34261 2 422 . 1 1 40 40 ILE N N 15 128.470 0.300 . . . . . . A 67 ILE N . 34261 2 423 . 1 1 41 41 ASN H H 1 8.267 0.020 . . . . . . A 68 ASN H . 34261 2 424 . 1 1 41 41 ASN HA H 1 5.658 0.020 . . . . . . A 68 ASN HA . 34261 2 425 . 1 1 41 41 ASN HB2 H 1 2.893 0.020 . . . . . . A 68 ASN HB2 . 34261 2 426 . 1 1 41 41 ASN HB3 H 1 2.679 0.020 . . . . . . A 68 ASN HB3 . 34261 2 427 . 1 1 41 41 ASN C C 13 173.415 0.300 . . . . . . A 68 ASN C . 34261 2 428 . 1 1 41 41 ASN CA C 13 51.957 0.300 . . . . . . A 68 ASN CA . 34261 2 429 . 1 1 41 41 ASN CB C 13 40.908 0.300 . . . . . . A 68 ASN CB . 34261 2 430 . 1 1 41 41 ASN N N 15 125.116 0.300 . . . . . . A 68 ASN N . 34261 2 431 . 1 1 42 42 ALA H H 1 8.641 0.020 . . . . . . A 69 ALA H . 34261 2 432 . 1 1 42 42 ALA HA H 1 4.775 0.020 . . . . . . A 69 ALA HA . 34261 2 433 . 1 1 42 42 ALA HB1 H 1 1.291 0.020 . . . . . . A 69 ALA HB1 . 34261 2 434 . 1 1 42 42 ALA HB2 H 1 1.291 0.020 . . . . . . A 69 ALA HB2 . 34261 2 435 . 1 1 42 42 ALA HB3 H 1 1.291 0.020 . . . . . . A 69 ALA HB3 . 34261 2 436 . 1 1 42 42 ALA C C 13 174.594 0.300 . . . . . . A 69 ALA C . 34261 2 437 . 1 1 42 42 ALA CA C 13 51.270 0.300 . . . . . . A 69 ALA CA . 34261 2 438 . 1 1 42 42 ALA CB C 13 22.239 0.300 . . . . . . A 69 ALA CB . 34261 2 439 . 1 1 42 42 ALA N N 15 122.939 0.300 . . . . . . A 69 ALA N . 34261 2 440 . 1 1 43 43 ASP H H 1 8.389 0.020 . . . . . . A 70 ASP H . 34261 2 441 . 1 1 43 43 ASP HA H 1 4.925 0.020 . . . . . . A 70 ASP HA . 34261 2 442 . 1 1 43 43 ASP HB2 H 1 2.912 0.020 . . . . . . A 70 ASP HB2 . 34261 2 443 . 1 1 43 43 ASP HB3 H 1 2.753 0.020 . . . . . . A 70 ASP HB3 . 34261 2 444 . 1 1 43 43 ASP C C 13 176.182 0.300 . . . . . . A 70 ASP C . 34261 2 445 . 1 1 43 43 ASP CA C 13 56.750 0.300 . . . . . . A 70 ASP CA . 34261 2 446 . 1 1 43 43 ASP CB C 13 42.481 0.300 . . . . . . A 70 ASP CB . 34261 2 447 . 1 1 43 43 ASP N N 15 118.847 0.300 . . . . . . A 70 ASP N . 34261 2 448 . 1 1 44 44 LYS H H 1 7.976 0.020 . . . . . . A 71 LYS H . 34261 2 449 . 1 1 44 44 LYS HA H 1 5.435 0.020 . . . . . . A 71 LYS HA . 34261 2 450 . 1 1 44 44 LYS HB2 H 1 1.922 0.020 . . . . . . A 71 LYS HB2 . 34261 2 451 . 1 1 44 44 LYS HB3 H 1 1.766 0.020 . . . . . . A 71 LYS HB3 . 34261 2 452 . 1 1 44 44 LYS HG2 H 1 1.462 0.020 . . . . . . A 71 LYS HG2 . 34261 2 453 . 1 1 44 44 LYS HG3 H 1 1.462 0.020 . . . . . . A 71 LYS HG3 . 34261 2 454 . 1 1 44 44 LYS C C 13 174.595 0.300 . . . . . . A 71 LYS C . 34261 2 455 . 1 1 44 44 LYS CA C 13 54.776 0.300 . . . . . . A 71 LYS CA . 34261 2 456 . 1 1 44 44 LYS CB C 13 35.916 0.300 . . . . . . A 71 LYS CB . 34261 2 457 . 1 1 44 44 LYS CG C 13 25.201 0.300 . . . . . . A 71 LYS CG . 34261 2 458 . 1 1 44 44 LYS CD C 13 29.331 0.300 . . . . . . A 71 LYS CD . 34261 2 459 . 1 1 44 44 LYS CE C 13 41.954 0.300 . . . . . . A 71 LYS CE . 34261 2 460 . 1 1 44 44 LYS N N 15 119.257 0.300 . . . . . . A 71 LYS N . 34261 2 461 . 1 1 45 45 VAL H H 1 9.729 0.020 . . . . . . A 72 VAL H . 34261 2 462 . 1 1 45 45 VAL HA H 1 5.607 0.020 . . . . . . A 72 VAL HA . 34261 2 463 . 1 1 45 45 VAL HB H 1 1.957 0.020 . . . . . . A 72 VAL HB . 34261 2 464 . 1 1 45 45 VAL HG11 H 1 0.835 0.020 . . . . . . A 72 VAL HG11 . 34261 2 465 . 1 1 45 45 VAL HG12 H 1 0.835 0.020 . . . . . . A 72 VAL HG12 . 34261 2 466 . 1 1 45 45 VAL HG13 H 1 0.835 0.020 . . . . . . A 72 VAL HG13 . 34261 2 467 . 1 1 45 45 VAL HG21 H 1 0.888 0.020 . . . . . . A 72 VAL HG21 . 34261 2 468 . 1 1 45 45 VAL HG22 H 1 0.888 0.020 . . . . . . A 72 VAL HG22 . 34261 2 469 . 1 1 45 45 VAL HG23 H 1 0.888 0.020 . . . . . . A 72 VAL HG23 . 34261 2 470 . 1 1 45 45 VAL C C 13 173.366 0.300 . . . . . . A 72 VAL C . 34261 2 471 . 1 1 45 45 VAL CA C 13 59.886 0.300 . . . . . . A 72 VAL CA . 34261 2 472 . 1 1 45 45 VAL CB C 13 36.844 0.300 . . . . . . A 72 VAL CB . 34261 2 473 . 1 1 45 45 VAL CG1 C 13 23.429 0.300 . . . . . . A 72 VAL CG1 . 34261 2 474 . 1 1 45 45 VAL CG2 C 13 21.942 0.300 . . . . . . A 72 VAL CG2 . 34261 2 475 . 1 1 45 45 VAL N N 15 127.350 0.300 . . . . . . A 72 VAL N . 34261 2 476 . 1 1 46 46 VAL H H 1 9.789 0.020 . . . . . . A 73 VAL H . 34261 2 477 . 1 1 46 46 VAL HA H 1 4.999 0.020 . . . . . . A 73 VAL HA . 34261 2 478 . 1 1 46 46 VAL HB H 1 2.238 0.020 . . . . . . A 73 VAL HB . 34261 2 479 . 1 1 46 46 VAL HG11 H 1 0.886 0.020 . . . . . . A 73 VAL HG11 . 34261 2 480 . 1 1 46 46 VAL HG12 H 1 0.886 0.020 . . . . . . A 73 VAL HG12 . 34261 2 481 . 1 1 46 46 VAL HG13 H 1 0.886 0.020 . . . . . . A 73 VAL HG13 . 34261 2 482 . 1 1 46 46 VAL HG21 H 1 0.886 0.020 . . . . . . A 73 VAL HG21 . 34261 2 483 . 1 1 46 46 VAL HG22 H 1 0.886 0.020 . . . . . . A 73 VAL HG22 . 34261 2 484 . 1 1 46 46 VAL HG23 H 1 0.886 0.020 . . . . . . A 73 VAL HG23 . 34261 2 485 . 1 1 46 46 VAL C C 13 176.347 0.300 . . . . . . A 73 VAL C . 34261 2 486 . 1 1 46 46 VAL CA C 13 61.096 0.300 . . . . . . A 73 VAL CA . 34261 2 487 . 1 1 46 46 VAL CB C 13 34.660 0.300 . . . . . . A 73 VAL CB . 34261 2 488 . 1 1 46 46 VAL CG2 C 13 21.314 0.300 . . . . . . A 73 VAL CG2 . 34261 2 489 . 1 1 46 46 VAL N N 15 128.804 0.300 . . . . . . A 73 VAL N . 34261 2 490 . 1 1 47 47 VAL H H 1 9.480 0.020 . . . . . . A 74 VAL H . 34261 2 491 . 1 1 47 47 VAL HA H 1 5.120 0.020 . . . . . . A 74 VAL HA . 34261 2 492 . 1 1 47 47 VAL HB H 1 2.109 0.020 . . . . . . A 74 VAL HB . 34261 2 493 . 1 1 47 47 VAL HG11 H 1 0.843 0.020 . . . . . . A 74 VAL HG11 . 34261 2 494 . 1 1 47 47 VAL HG12 H 1 0.843 0.020 . . . . . . A 74 VAL HG12 . 34261 2 495 . 1 1 47 47 VAL HG13 H 1 0.843 0.020 . . . . . . A 74 VAL HG13 . 34261 2 496 . 1 1 47 47 VAL HG21 H 1 1.009 0.020 . . . . . . A 74 VAL HG21 . 34261 2 497 . 1 1 47 47 VAL HG22 H 1 1.009 0.020 . . . . . . A 74 VAL HG22 . 34261 2 498 . 1 1 47 47 VAL HG23 H 1 1.009 0.020 . . . . . . A 74 VAL HG23 . 34261 2 499 . 1 1 47 47 VAL C C 13 174.499 0.300 . . . . . . A 74 VAL C . 34261 2 500 . 1 1 47 47 VAL CA C 13 61.199 0.300 . . . . . . A 74 VAL CA . 34261 2 501 . 1 1 47 47 VAL CB C 13 32.865 0.300 . . . . . . A 74 VAL CB . 34261 2 502 . 1 1 47 47 VAL CG1 C 13 21.124 0.300 . . . . . . A 74 VAL CG1 . 34261 2 503 . 1 1 47 47 VAL CG2 C 13 22.293 0.300 . . . . . . A 74 VAL CG2 . 34261 2 504 . 1 1 47 47 VAL N N 15 129.930 0.300 . . . . . . A 74 VAL N . 34261 2 505 . 1 1 48 48 THR H H 1 8.825 0.020 . . . . . . A 75 THR H . 34261 2 506 . 1 1 48 48 THR HA H 1 4.973 0.020 . . . . . . A 75 THR HA . 34261 2 507 . 1 1 48 48 THR HB H 1 3.919 0.020 . . . . . . A 75 THR HB . 34261 2 508 . 1 1 48 48 THR HG21 H 1 1.117 0.020 . . . . . . A 75 THR HG21 . 34261 2 509 . 1 1 48 48 THR HG22 H 1 1.117 0.020 . . . . . . A 75 THR HG22 . 34261 2 510 . 1 1 48 48 THR HG23 H 1 1.117 0.020 . . . . . . A 75 THR HG23 . 34261 2 511 . 1 1 48 48 THR C C 13 173.517 0.300 . . . . . . A 75 THR C . 34261 2 512 . 1 1 48 48 THR CA C 13 61.078 0.300 . . . . . . A 75 THR CA . 34261 2 513 . 1 1 48 48 THR CB C 13 70.777 0.300 . . . . . . A 75 THR CB . 34261 2 514 . 1 1 48 48 THR CG2 C 13 21.224 0.300 . . . . . . A 75 THR CG2 . 34261 2 515 . 1 1 48 48 THR N N 15 122.001 0.300 . . . . . . A 75 THR N . 34261 2 516 . 1 1 49 49 ARG H H 1 8.985 0.020 . . . . . . A 76 ARG H . 34261 2 517 . 1 1 49 49 ARG HB2 H 1 1.956 0.020 . . . . . . A 76 ARG HB2 . 34261 2 518 . 1 1 49 49 ARG HB3 H 1 1.956 0.020 . . . . . . A 76 ARG HB3 . 34261 2 519 . 1 1 49 49 ARG HG2 H 1 1.501 0.020 . . . . . . A 76 ARG HG2 . 34261 2 520 . 1 1 49 49 ARG HG3 H 1 1.501 0.020 . . . . . . A 76 ARG HG3 . 34261 2 521 . 1 1 49 49 ARG CA C 13 52.752 0.300 . . . . . . A 76 ARG CA . 34261 2 522 . 1 1 49 49 ARG CB C 13 31.233 0.300 . . . . . . A 76 ARG CB . 34261 2 523 . 1 1 49 49 ARG CD C 13 43.570 0.300 . . . . . . A 76 ARG CD . 34261 2 524 . 1 1 49 49 ARG N N 15 126.694 0.300 . . . . . . A 76 ARG N . 34261 2 525 . 1 1 50 50 PRO HA H 1 4.269 0.020 . . . . . . A 77 PRO HA . 34261 2 526 . 1 1 50 50 PRO HB2 H 1 2.223 0.020 . . . . . . A 77 PRO HB2 . 34261 2 527 . 1 1 50 50 PRO HB3 H 1 1.905 0.020 . . . . . . A 77 PRO HB3 . 34261 2 528 . 1 1 50 50 PRO HG2 H 1 2.103 0.020 . . . . . . A 77 PRO HG2 . 34261 2 529 . 1 1 50 50 PRO HG3 H 1 1.883 0.020 . . . . . . A 77 PRO HG3 . 34261 2 530 . 1 1 50 50 PRO HD2 H 1 3.684 0.020 . . . . . . A 77 PRO HD2 . 34261 2 531 . 1 1 50 50 PRO HD3 H 1 3.556 0.020 . . . . . . A 77 PRO HD3 . 34261 2 532 . 1 1 50 50 PRO CA C 13 63.783 0.300 . . . . . . A 77 PRO CA . 34261 2 533 . 1 1 50 50 PRO CB C 13 31.455 0.300 . . . . . . A 77 PRO CB . 34261 2 534 . 1 1 50 50 PRO CG C 13 27.686 0.300 . . . . . . A 77 PRO CG . 34261 2 535 . 1 1 50 50 PRO CD C 13 51.427 0.300 . . . . . . A 77 PRO CD . 34261 2 536 . 1 1 51 51 GLY HA2 H 1 3.907 0.020 . . . . . . A 78 GLY HA2 . 34261 2 537 . 1 1 51 51 GLY HA3 H 1 3.907 0.020 . . . . . . A 78 GLY HA3 . 34261 2 538 . 1 1 51 51 GLY C C 13 174.717 0.300 . . . . . . A 78 GLY C . 34261 2 539 . 1 1 51 51 GLY CA C 13 46.224 0.300 . . . . . . A 78 GLY CA . 34261 2 540 . 1 1 52 52 GLY H H 1 8.181 0.020 . . . . . . A 79 GLY H . 34261 2 541 . 1 1 52 52 GLY HA2 H 1 4.063 0.020 . . . . . . A 79 GLY HA2 . 34261 2 542 . 1 1 52 52 GLY HA3 H 1 3.474 0.020 . . . . . . A 79 GLY HA3 . 34261 2 543 . 1 1 52 52 GLY C C 13 173.946 0.300 . . . . . . A 79 GLY C . 34261 2 544 . 1 1 52 52 GLY CA C 13 46.007 0.300 . . . . . . A 79 GLY CA . 34261 2 545 . 1 1 52 52 GLY N N 15 107.222 0.300 . . . . . . A 79 GLY N . 34261 2 546 . 1 1 53 53 GLU H H 1 7.253 0.020 . . . . . . A 80 GLU H . 34261 2 547 . 1 1 53 53 GLU HA H 1 4.146 0.020 . . . . . . A 80 GLU HA . 34261 2 548 . 1 1 53 53 GLU HB2 H 1 1.811 0.020 . . . . . . A 80 GLU HB2 . 34261 2 549 . 1 1 53 53 GLU HB3 H 1 1.811 0.020 . . . . . . A 80 GLU HB3 . 34261 2 550 . 1 1 53 53 GLU HG2 H 1 2.177 0.020 . . . . . . A 80 GLU HG2 . 34261 2 551 . 1 1 53 53 GLU HG3 H 1 1.952 0.020 . . . . . . A 80 GLU HG3 . 34261 2 552 . 1 1 53 53 GLU C C 13 174.561 0.300 . . . . . . A 80 GLU C . 34261 2 553 . 1 1 53 53 GLU CA C 13 56.310 0.300 . . . . . . A 80 GLU CA . 34261 2 554 . 1 1 53 53 GLU CB C 13 29.947 0.300 . . . . . . A 80 GLU CB . 34261 2 555 . 1 1 53 53 GLU N N 15 121.165 0.300 . . . . . . A 80 GLU N . 34261 2 556 . 1 1 54 54 GLN H H 1 8.490 0.020 . . . . . . A 81 GLN H . 34261 2 557 . 1 1 54 54 GLN HA H 1 4.079 0.020 . . . . . . A 81 GLN HA . 34261 2 558 . 1 1 54 54 GLN HB2 H 1 1.952 0.020 . . . . . . A 81 GLN HB2 . 34261 2 559 . 1 1 54 54 GLN HB3 H 1 1.952 0.020 . . . . . . A 81 GLN HB3 . 34261 2 560 . 1 1 54 54 GLN HG2 H 1 2.436 0.020 . . . . . . A 81 GLN HG2 . 34261 2 561 . 1 1 54 54 GLN HG3 H 1 2.255 0.020 . . . . . . A 81 GLN HG3 . 34261 2 562 . 1 1 54 54 GLN C C 13 177.118 0.300 . . . . . . A 81 GLN C . 34261 2 563 . 1 1 54 54 GLN CA C 13 57.294 0.300 . . . . . . A 81 GLN CA . 34261 2 564 . 1 1 54 54 GLN CB C 13 28.334 0.300 . . . . . . A 81 GLN CB . 34261 2 565 . 1 1 54 54 GLN CG C 13 33.889 0.300 . . . . . . A 81 GLN CG . 34261 2 566 . 1 1 54 54 GLN N N 15 126.398 0.300 . . . . . . A 81 GLN N . 34261 2 567 . 1 1 55 55 GLY H H 1 9.430 0.020 . . . . . . A 82 GLY H . 34261 2 568 . 1 1 55 55 GLY HA2 H 1 4.292 0.020 . . . . . . A 82 GLY HA2 . 34261 2 569 . 1 1 55 55 GLY HA3 H 1 3.973 0.020 . . . . . . A 82 GLY HA3 . 34261 2 570 . 1 1 55 55 GLY C C 13 174.112 0.300 . . . . . . A 82 GLY C . 34261 2 571 . 1 1 55 55 GLY CA C 13 45.048 0.300 . . . . . . A 82 GLY CA . 34261 2 572 . 1 1 55 55 GLY N N 15 114.391 0.300 . . . . . . A 82 GLY N . 34261 2 573 . 1 1 56 56 LYS H H 1 7.109 0.020 . . . . . . A 83 LYS H . 34261 2 574 . 1 1 56 56 LYS HA H 1 4.619 0.020 . . . . . . A 83 LYS HA . 34261 2 575 . 1 1 56 56 LYS HB2 H 1 2.022 0.020 . . . . . . A 83 LYS HB2 . 34261 2 576 . 1 1 56 56 LYS HB3 H 1 1.656 0.020 . . . . . . A 83 LYS HB3 . 34261 2 577 . 1 1 56 56 LYS HG2 H 1 1.289 0.020 . . . . . . A 83 LYS HG2 . 34261 2 578 . 1 1 56 56 LYS HG3 H 1 1.064 0.020 . . . . . . A 83 LYS HG3 . 34261 2 579 . 1 1 56 56 LYS C C 13 175.775 0.300 . . . . . . A 83 LYS C . 34261 2 580 . 1 1 56 56 LYS CA C 13 53.928 0.300 . . . . . . A 83 LYS CA . 34261 2 581 . 1 1 56 56 LYS CB C 13 31.307 0.300 . . . . . . A 83 LYS CB . 34261 2 582 . 1 1 56 56 LYS N N 15 117.480 0.300 . . . . . . A 83 LYS N . 34261 2 583 . 1 1 57 57 GLU H H 1 8.701 0.020 . . . . . . A 84 GLU H . 34261 2 584 . 1 1 57 57 GLU HA H 1 4.658 0.020 . . . . . . A 84 GLU HA . 34261 2 585 . 1 1 57 57 GLU HB2 H 1 2.149 0.020 . . . . . . A 84 GLU HB2 . 34261 2 586 . 1 1 57 57 GLU HB3 H 1 2.149 0.020 . . . . . . A 84 GLU HB3 . 34261 2 587 . 1 1 57 57 GLU HG2 H 1 2.362 0.020 . . . . . . A 84 GLU HG2 . 34261 2 588 . 1 1 57 57 GLU HG3 H 1 2.362 0.020 . . . . . . A 84 GLU HG3 . 34261 2 589 . 1 1 57 57 GLU C C 13 176.000 0.300 . . . . . . A 84 GLU C . 34261 2 590 . 1 1 57 57 GLU CA C 13 59.176 0.300 . . . . . . A 84 GLU CA . 34261 2 591 . 1 1 57 57 GLU CB C 13 28.638 0.300 . . . . . . A 84 GLU CB . 34261 2 592 . 1 1 57 57 GLU CG C 13 37.239 0.300 . . . . . . A 84 GLU CG . 34261 2 593 . 1 1 57 57 GLU N N 15 117.220 0.300 . . . . . . A 84 GLU N . 34261 2 594 . 1 1 58 58 VAL H H 1 8.605 0.020 . . . . . . A 85 VAL H . 34261 2 595 . 1 1 58 58 VAL HA H 1 4.502 0.020 . . . . . . A 85 VAL HA . 34261 2 596 . 1 1 58 58 VAL HB H 1 1.835 0.020 . . . . . . A 85 VAL HB . 34261 2 597 . 1 1 58 58 VAL HG11 H 1 0.692 0.020 . . . . . . A 85 VAL HG11 . 34261 2 598 . 1 1 58 58 VAL HG12 H 1 0.692 0.020 . . . . . . A 85 VAL HG12 . 34261 2 599 . 1 1 58 58 VAL HG13 H 1 0.692 0.020 . . . . . . A 85 VAL HG13 . 34261 2 600 . 1 1 58 58 VAL HG21 H 1 0.931 0.020 . . . . . . A 85 VAL HG21 . 34261 2 601 . 1 1 58 58 VAL HG22 H 1 0.931 0.020 . . . . . . A 85 VAL HG22 . 34261 2 602 . 1 1 58 58 VAL HG23 H 1 0.931 0.020 . . . . . . A 85 VAL HG23 . 34261 2 603 . 1 1 58 58 VAL C C 13 174.441 0.300 . . . . . . A 85 VAL C . 34261 2 604 . 1 1 58 58 VAL CA C 13 60.505 0.300 . . . . . . A 85 VAL CA . 34261 2 605 . 1 1 58 58 VAL CB C 13 35.080 0.300 . . . . . . A 85 VAL CB . 34261 2 606 . 1 1 58 58 VAL CG1 C 13 22.471 0.300 . . . . . . A 85 VAL CG1 . 34261 2 607 . 1 1 58 58 VAL CG2 C 13 20.865 0.300 . . . . . . A 85 VAL CG2 . 34261 2 608 . 1 1 58 58 VAL N N 15 119.306 0.300 . . . . . . A 85 VAL N . 34261 2 609 . 1 1 59 59 ILE H H 1 8.612 0.020 . . . . . . A 86 ILE H . 34261 2 610 . 1 1 59 59 ILE HA H 1 4.734 0.020 . . . . . . A 86 ILE HA . 34261 2 611 . 1 1 59 59 ILE HB H 1 1.890 0.020 . . . . . . A 86 ILE HB . 34261 2 612 . 1 1 59 59 ILE HG12 H 1 1.510 0.020 . . . . . . A 86 ILE HG12 . 34261 2 613 . 1 1 59 59 ILE HG13 H 1 0.965 0.020 . . . . . . A 86 ILE HG13 . 34261 2 614 . 1 1 59 59 ILE HG21 H 1 0.749 0.020 . . . . . . A 86 ILE HG21 . 34261 2 615 . 1 1 59 59 ILE HG22 H 1 0.749 0.020 . . . . . . A 86 ILE HG22 . 34261 2 616 . 1 1 59 59 ILE HG23 H 1 0.749 0.020 . . . . . . A 86 ILE HG23 . 34261 2 617 . 1 1 59 59 ILE HD11 H 1 0.747 0.020 . . . . . . A 86 ILE HD11 . 34261 2 618 . 1 1 59 59 ILE HD12 H 1 0.747 0.020 . . . . . . A 86 ILE HD12 . 34261 2 619 . 1 1 59 59 ILE HD13 H 1 0.747 0.020 . . . . . . A 86 ILE HD13 . 34261 2 620 . 1 1 59 59 ILE C C 13 174.032 0.300 . . . . . . A 86 ILE C . 34261 2 621 . 1 1 59 59 ILE CA C 13 60.525 0.300 . . . . . . A 86 ILE CA . 34261 2 622 . 1 1 59 59 ILE CB C 13 40.455 0.300 . . . . . . A 86 ILE CB . 34261 2 623 . 1 1 59 59 ILE CG1 C 13 28.045 0.300 . . . . . . A 86 ILE CG1 . 34261 2 624 . 1 1 59 59 ILE CG2 C 13 16.813 0.300 . . . . . . A 86 ILE CG2 . 34261 2 625 . 1 1 59 59 ILE CD1 C 13 13.758 0.300 . . . . . . A 86 ILE CD1 . 34261 2 626 . 1 1 59 59 ILE N N 15 125.057 0.300 . . . . . . A 86 ILE N . 34261 2 627 . 1 1 60 60 ASP H H 1 9.167 0.020 . . . . . . A 87 ASP H . 34261 2 628 . 1 1 60 60 ASP HA H 1 6.009 0.020 . . . . . . A 87 ASP HA . 34261 2 629 . 1 1 60 60 ASP HB2 H 1 2.651 0.020 . . . . . . A 87 ASP HB2 . 34261 2 630 . 1 1 60 60 ASP HB3 H 1 2.399 0.020 . . . . . . A 87 ASP HB3 . 34261 2 631 . 1 1 60 60 ASP C C 13 174.859 0.300 . . . . . . A 87 ASP C . 34261 2 632 . 1 1 60 60 ASP CA C 13 53.417 0.300 . . . . . . A 87 ASP CA . 34261 2 633 . 1 1 60 60 ASP CB C 13 45.160 0.300 . . . . . . A 87 ASP CB . 34261 2 634 . 1 1 60 60 ASP N N 15 127.488 0.300 . . . . . . A 87 ASP N . 34261 2 635 . 1 1 61 61 GLY H H 1 9.540 0.020 . . . . . . A 88 GLY H . 34261 2 636 . 1 1 61 61 GLY HA2 H 1 5.449 0.020 . . . . . . A 88 GLY HA2 . 34261 2 637 . 1 1 61 61 GLY HA3 H 1 2.940 0.020 . . . . . . A 88 GLY HA3 . 34261 2 638 . 1 1 61 61 GLY C C 13 170.780 0.300 . . . . . . A 88 GLY C . 34261 2 639 . 1 1 61 61 GLY CA C 13 44.052 0.300 . . . . . . A 88 GLY CA . 34261 2 640 . 1 1 61 61 GLY N N 15 107.966 0.300 . . . . . . A 88 GLY N . 34261 2 641 . 1 1 62 62 TYR H H 1 9.205 0.020 . . . . . . A 89 TYR H . 34261 2 642 . 1 1 62 62 TYR HA H 1 5.546 0.020 . . . . . . A 89 TYR HA . 34261 2 643 . 1 1 62 62 TYR HB2 H 1 3.335 0.020 . . . . . . A 89 TYR HB2 . 34261 2 644 . 1 1 62 62 TYR HB3 H 1 2.903 0.020 . . . . . . A 89 TYR HB3 . 34261 2 645 . 1 1 62 62 TYR HD1 H 1 7.121 0.020 . . . . . . A 89 TYR HD1 . 34261 2 646 . 1 1 62 62 TYR HD2 H 1 7.121 0.020 . . . . . . A 89 TYR HD2 . 34261 2 647 . 1 1 62 62 TYR C C 13 175.683 0.300 . . . . . . A 89 TYR C . 34261 2 648 . 1 1 62 62 TYR CA C 13 56.557 0.300 . . . . . . A 89 TYR CA . 34261 2 649 . 1 1 62 62 TYR CB C 13 41.534 0.300 . . . . . . A 89 TYR CB . 34261 2 650 . 1 1 62 62 TYR CD1 C 13 133.653 0.300 . . . . . . A 89 TYR CD1 . 34261 2 651 . 1 1 62 62 TYR N N 15 120.716 0.300 . . . . . . A 89 TYR N . 34261 2 652 . 1 1 63 63 GLY H H 1 8.790 0.020 . . . . . . A 90 GLY H . 34261 2 653 . 1 1 63 63 GLY HA2 H 1 4.540 0.020 . . . . . . A 90 GLY HA2 . 34261 2 654 . 1 1 63 63 GLY HA3 H 1 3.857 0.020 . . . . . . A 90 GLY HA3 . 34261 2 655 . 1 1 63 63 GLY C C 13 170.520 0.300 . . . . . . A 90 GLY C . 34261 2 656 . 1 1 63 63 GLY CA C 13 45.455 0.300 . . . . . . A 90 GLY CA . 34261 2 657 . 1 1 63 63 GLY N N 15 111.097 0.300 . . . . . . A 90 GLY N . 34261 2 658 . 1 1 64 64 LYS H H 1 8.693 0.020 . . . . . . A 91 LYS H . 34261 2 659 . 1 1 64 64 LYS HA H 1 4.933 0.020 . . . . . . A 91 LYS HA . 34261 2 660 . 1 1 64 64 LYS HB2 H 1 1.707 0.020 . . . . . . A 91 LYS HB2 . 34261 2 661 . 1 1 64 64 LYS HB3 H 1 1.707 0.020 . . . . . . A 91 LYS HB3 . 34261 2 662 . 1 1 64 64 LYS HG2 H 1 1.415 0.020 . . . . . . A 91 LYS HG2 . 34261 2 663 . 1 1 64 64 LYS HG3 H 1 1.415 0.020 . . . . . . A 91 LYS HG3 . 34261 2 664 . 1 1 64 64 LYS HD2 H 1 1.880 0.020 . . . . . . A 91 LYS HD2 . 34261 2 665 . 1 1 64 64 LYS HD3 H 1 1.880 0.020 . . . . . . A 91 LYS HD3 . 34261 2 666 . 1 1 64 64 LYS HE2 H 1 3.031 0.020 . . . . . . A 91 LYS HE2 . 34261 2 667 . 1 1 64 64 LYS HE3 H 1 3.031 0.020 . . . . . . A 91 LYS HE3 . 34261 2 668 . 1 1 64 64 LYS CA C 13 53.259 0.300 . . . . . . A 91 LYS CA . 34261 2 669 . 1 1 64 64 LYS CB C 13 32.968 0.300 . . . . . . A 91 LYS CB . 34261 2 670 . 1 1 64 64 LYS CG C 13 24.275 0.300 . . . . . . A 91 LYS CG . 34261 2 671 . 1 1 64 64 LYS CD C 13 29.480 0.300 . . . . . . A 91 LYS CD . 34261 2 672 . 1 1 64 64 LYS CE C 13 42.313 0.300 . . . . . . A 91 LYS CE . 34261 2 673 . 1 1 64 64 LYS N N 15 119.111 0.300 . . . . . . A 91 LYS N . 34261 2 674 . 1 1 65 65 PRO HA H 1 4.440 0.020 . . . . . . A 92 PRO HA . 34261 2 675 . 1 1 65 65 PRO HB2 H 1 2.101 0.020 . . . . . . A 92 PRO HB2 . 34261 2 676 . 1 1 65 65 PRO HB3 H 1 2.101 0.020 . . . . . . A 92 PRO HB3 . 34261 2 677 . 1 1 65 65 PRO HD2 H 1 3.765 0.020 . . . . . . A 92 PRO HD2 . 34261 2 678 . 1 1 65 65 PRO HD3 H 1 3.583 0.020 . . . . . . A 92 PRO HD3 . 34261 2 679 . 1 1 65 65 PRO C C 13 178.233 0.300 . . . . . . A 92 PRO C . 34261 2 680 . 1 1 65 65 PRO CA C 13 63.090 0.300 . . . . . . A 92 PRO CA . 34261 2 681 . 1 1 65 65 PRO CB C 13 32.083 0.300 . . . . . . A 92 PRO CB . 34261 2 682 . 1 1 65 65 PRO CG C 13 27.416 0.300 . . . . . . A 92 PRO CG . 34261 2 683 . 1 1 65 65 PRO CD C 13 50.504 0.300 . . . . . . A 92 PRO CD . 34261 2 684 . 1 1 66 66 ALA H H 1 8.478 0.020 . . . . . . A 93 ALA H . 34261 2 685 . 1 1 66 66 ALA HA H 1 4.861 0.020 . . . . . . A 93 ALA HA . 34261 2 686 . 1 1 66 66 ALA HB1 H 1 1.286 0.020 . . . . . . A 93 ALA HB1 . 34261 2 687 . 1 1 66 66 ALA HB2 H 1 1.286 0.020 . . . . . . A 93 ALA HB2 . 34261 2 688 . 1 1 66 66 ALA HB3 H 1 1.286 0.020 . . . . . . A 93 ALA HB3 . 34261 2 689 . 1 1 66 66 ALA C C 13 177.350 0.300 . . . . . . A 93 ALA C . 34261 2 690 . 1 1 66 66 ALA CA C 13 52.156 0.300 . . . . . . A 93 ALA CA . 34261 2 691 . 1 1 66 66 ALA CB C 13 18.741 0.300 . . . . . . A 93 ALA CB . 34261 2 692 . 1 1 66 66 ALA N N 15 120.058 0.300 . . . . . . A 93 ALA N . 34261 2 693 . 1 1 67 67 THR H H 1 8.891 0.020 . . . . . . A 94 THR H . 34261 2 694 . 1 1 67 67 THR HA H 1 5.324 0.020 . . . . . . A 94 THR HA . 34261 2 695 . 1 1 67 67 THR HB H 1 4.525 0.020 . . . . . . A 94 THR HB . 34261 2 696 . 1 1 67 67 THR HG21 H 1 1.136 0.020 . . . . . . A 94 THR HG21 . 34261 2 697 . 1 1 67 67 THR HG22 H 1 1.136 0.020 . . . . . . A 94 THR HG22 . 34261 2 698 . 1 1 67 67 THR HG23 H 1 1.136 0.020 . . . . . . A 94 THR HG23 . 34261 2 699 . 1 1 67 67 THR C C 13 172.454 0.300 . . . . . . A 94 THR C . 34261 2 700 . 1 1 67 67 THR CA C 13 60.600 0.300 . . . . . . A 94 THR CA . 34261 2 701 . 1 1 67 67 THR CB C 13 71.956 0.300 . . . . . . A 94 THR CB . 34261 2 702 . 1 1 67 67 THR CG2 C 13 21.304 0.300 . . . . . . A 94 THR CG2 . 34261 2 703 . 1 1 67 67 THR N N 15 108.912 0.300 . . . . . . A 94 THR N . 34261 2 704 . 1 1 68 68 PHE H H 1 8.755 0.020 . . . . . . A 95 PHE H . 34261 2 705 . 1 1 68 68 PHE HA H 1 5.096 0.020 . . . . . . A 95 PHE HA . 34261 2 706 . 1 1 68 68 PHE HB2 H 1 3.083 0.020 . . . . . . A 95 PHE HB2 . 34261 2 707 . 1 1 68 68 PHE HB3 H 1 2.208 0.020 . . . . . . A 95 PHE HB3 . 34261 2 708 . 1 1 68 68 PHE HD1 H 1 6.603 0.020 . . . . . . A 95 PHE HD1 . 34261 2 709 . 1 1 68 68 PHE HD2 H 1 6.603 0.020 . . . . . . A 95 PHE HD2 . 34261 2 710 . 1 1 68 68 PHE C C 13 172.417 0.300 . . . . . . A 95 PHE C . 34261 2 711 . 1 1 68 68 PHE CA C 13 56.820 0.300 . . . . . . A 95 PHE CA . 34261 2 712 . 1 1 68 68 PHE CB C 13 44.165 0.300 . . . . . . A 95 PHE CB . 34261 2 713 . 1 1 68 68 PHE CD1 C 13 130.065 0.300 . . . . . . A 95 PHE CD1 . 34261 2 714 . 1 1 68 68 PHE N N 15 121.216 0.300 . . . . . . A 95 PHE N . 34261 2 715 . 1 1 69 69 TYR H H 1 7.713 0.020 . . . . . . A 96 TYR H . 34261 2 716 . 1 1 69 69 TYR HA H 1 5.037 0.020 . . . . . . A 96 TYR HA . 34261 2 717 . 1 1 69 69 TYR HB2 H 1 2.940 0.020 . . . . . . A 96 TYR HB2 . 34261 2 718 . 1 1 69 69 TYR HB3 H 1 2.685 0.020 . . . . . . A 96 TYR HB3 . 34261 2 719 . 1 1 69 69 TYR HD1 H 1 7.077 0.020 . . . . . . A 96 TYR HD1 . 34261 2 720 . 1 1 69 69 TYR HD2 H 1 7.077 0.020 . . . . . . A 96 TYR HD2 . 34261 2 721 . 1 1 69 69 TYR HE1 H 1 6.591 0.020 . . . . . . A 96 TYR HE1 . 34261 2 722 . 1 1 69 69 TYR HE2 H 1 6.591 0.020 . . . . . . A 96 TYR HE2 . 34261 2 723 . 1 1 69 69 TYR C C 13 172.605 0.300 . . . . . . A 96 TYR C . 34261 2 724 . 1 1 69 69 TYR CA C 13 56.254 0.300 . . . . . . A 96 TYR CA . 34261 2 725 . 1 1 69 69 TYR CB C 13 43.296 0.300 . . . . . . A 96 TYR CB . 34261 2 726 . 1 1 69 69 TYR CD1 C 13 133.578 0.300 . . . . . . A 96 TYR CD1 . 34261 2 727 . 1 1 69 69 TYR CE1 C 13 117.603 0.300 . . . . . . A 96 TYR CE1 . 34261 2 728 . 1 1 69 69 TYR N N 15 131.466 0.300 . . . . . . A 96 TYR N . 34261 2 729 . 1 1 70 70 GLN H H 1 7.704 0.020 . . . . . . A 97 GLN H . 34261 2 730 . 1 1 70 70 GLN HA H 1 4.095 0.020 . . . . . . A 97 GLN HA . 34261 2 731 . 1 1 70 70 GLN HB2 H 1 1.631 0.020 . . . . . . A 97 GLN HB2 . 34261 2 732 . 1 1 70 70 GLN HB3 H 1 1.631 0.020 . . . . . . A 97 GLN HB3 . 34261 2 733 . 1 1 70 70 GLN C C 13 173.850 0.300 . . . . . . A 97 GLN C . 34261 2 734 . 1 1 70 70 GLN CA C 13 55.901 0.300 . . . . . . A 97 GLN CA . 34261 2 735 . 1 1 70 70 GLN CB C 13 31.180 0.300 . . . . . . A 97 GLN CB . 34261 2 736 . 1 1 70 70 GLN CG C 13 36.660 0.300 . . . . . . A 97 GLN CG . 34261 2 737 . 1 1 70 70 GLN N N 15 123.173 0.300 . . . . . . A 97 GLN N . 34261 2 738 . 1 1 71 71 MET H H 1 7.735 0.020 . . . . . . A 98 MET H . 34261 2 739 . 1 1 71 71 MET HA H 1 4.581 0.020 . . . . . . A 98 MET HA . 34261 2 740 . 1 1 71 71 MET HB2 H 1 2.278 0.020 . . . . . . A 98 MET HB2 . 34261 2 741 . 1 1 71 71 MET HB3 H 1 2.099 0.020 . . . . . . A 98 MET HB3 . 34261 2 742 . 1 1 71 71 MET C C 13 175.530 0.300 . . . . . . A 98 MET C . 34261 2 743 . 1 1 71 71 MET CA C 13 53.925 0.300 . . . . . . A 98 MET CA . 34261 2 744 . 1 1 71 71 MET CB C 13 31.376 0.300 . . . . . . A 98 MET CB . 34261 2 745 . 1 1 71 71 MET N N 15 124.352 0.300 . . . . . . A 98 MET N . 34261 2 746 . 1 1 72 72 GLN H H 1 7.833 0.020 . . . . . . A 99 GLN H . 34261 2 747 . 1 1 72 72 GLN HA H 1 4.547 0.020 . . . . . . A 99 GLN HA . 34261 2 748 . 1 1 72 72 GLN HB3 H 1 2.045 0.020 . . . . . . A 99 GLN HB3 . 34261 2 749 . 1 1 72 72 GLN CA C 13 55.506 0.300 . . . . . . A 99 GLN CA . 34261 2 750 . 1 1 72 72 GLN CB C 13 30.230 0.300 . . . . . . A 99 GLN CB . 34261 2 751 . 1 1 72 72 GLN CG C 13 36.570 0.300 . . . . . . A 99 GLN CG . 34261 2 752 . 1 1 72 72 GLN N N 15 124.954 0.300 . . . . . . A 99 GLN N . 34261 2 753 . 1 1 74 74 ASN HA H 1 4.488 0.020 . . . . . . A 101 ASN HA . 34261 2 754 . 1 1 74 74 ASN HB2 H 1 3.178 0.020 . . . . . . A 101 ASN HB2 . 34261 2 755 . 1 1 74 74 ASN HB3 H 1 2.802 0.020 . . . . . . A 101 ASN HB3 . 34261 2 756 . 1 1 74 74 ASN C C 13 176.417 0.300 . . . . . . A 101 ASN C . 34261 2 757 . 1 1 74 74 ASN CA C 13 52.823 0.300 . . . . . . A 101 ASN CA . 34261 2 758 . 1 1 74 74 ASN CB C 13 37.171 0.300 . . . . . . A 101 ASN CB . 34261 2 759 . 1 1 75 75 GLY H H 1 8.030 0.020 . . . . . . A 102 GLY H . 34261 2 760 . 1 1 75 75 GLY HA2 H 1 4.156 0.020 . . . . . . A 102 GLY HA2 . 34261 2 761 . 1 1 75 75 GLY HA3 H 1 3.836 0.020 . . . . . . A 102 GLY HA3 . 34261 2 762 . 1 1 75 75 GLY C C 13 173.821 0.300 . . . . . . A 102 GLY C . 34261 2 763 . 1 1 75 75 GLY CA C 13 45.967 0.300 . . . . . . A 102 GLY CA . 34261 2 764 . 1 1 75 75 GLY N N 15 106.933 0.300 . . . . . . A 102 GLY N . 34261 2 765 . 1 1 76 76 LYS H H 1 7.698 0.020 . . . . . . A 103 LYS H . 34261 2 766 . 1 1 76 76 LYS HA H 1 4.823 0.020 . . . . . . A 103 LYS HA . 34261 2 767 . 1 1 76 76 LYS HB2 H 1 1.776 0.020 . . . . . . A 103 LYS HB2 . 34261 2 768 . 1 1 76 76 LYS HB3 H 1 1.776 0.020 . . . . . . A 103 LYS HB3 . 34261 2 769 . 1 1 76 76 LYS HG2 H 1 1.552 0.020 . . . . . . A 103 LYS HG2 . 34261 2 770 . 1 1 76 76 LYS HG3 H 1 1.552 0.020 . . . . . . A 103 LYS HG3 . 34261 2 771 . 1 1 76 76 LYS HD2 H 1 1.634 0.020 . . . . . . A 103 LYS HD2 . 34261 2 772 . 1 1 76 76 LYS HD3 H 1 1.634 0.020 . . . . . . A 103 LYS HD3 . 34261 2 773 . 1 1 76 76 LYS HE2 H 1 2.930 0.020 . . . . . . A 103 LYS HE2 . 34261 2 774 . 1 1 76 76 LYS HE3 H 1 2.930 0.020 . . . . . . A 103 LYS HE3 . 34261 2 775 . 1 1 76 76 LYS CA C 13 52.189 0.300 . . . . . . A 103 LYS CA . 34261 2 776 . 1 1 76 76 LYS CB C 13 33.026 0.300 . . . . . . A 103 LYS CB . 34261 2 777 . 1 1 76 76 LYS CG C 13 24.865 0.300 . . . . . . A 103 LYS CG . 34261 2 778 . 1 1 76 76 LYS CD C 13 29.079 0.300 . . . . . . A 103 LYS CD . 34261 2 779 . 1 1 76 76 LYS CE C 13 42.626 0.300 . . . . . . A 103 LYS CE . 34261 2 780 . 1 1 76 76 LYS N N 15 120.809 0.300 . . . . . . A 103 LYS N . 34261 2 781 . 1 1 77 77 PRO HA H 1 4.870 0.020 . . . . . . A 104 PRO HA . 34261 2 782 . 1 1 77 77 PRO HB2 H 1 1.908 0.020 . . . . . . A 104 PRO HB2 . 34261 2 783 . 1 1 77 77 PRO HB3 H 1 1.486 0.020 . . . . . . A 104 PRO HB3 . 34261 2 784 . 1 1 77 77 PRO HG2 H 1 2.131 0.020 . . . . . . A 104 PRO HG2 . 34261 2 785 . 1 1 77 77 PRO HG3 H 1 2.045 0.020 . . . . . . A 104 PRO HG3 . 34261 2 786 . 1 1 77 77 PRO HD2 H 1 3.752 0.020 . . . . . . A 104 PRO HD2 . 34261 2 787 . 1 1 77 77 PRO HD3 H 1 3.752 0.020 . . . . . . A 104 PRO HD3 . 34261 2 788 . 1 1 77 77 PRO C C 13 176.821 0.300 . . . . . . A 104 PRO C . 34261 2 789 . 1 1 77 77 PRO CA C 13 62.480 0.300 . . . . . . A 104 PRO CA . 34261 2 790 . 1 1 77 77 PRO CB C 13 32.955 0.300 . . . . . . A 104 PRO CB . 34261 2 791 . 1 1 77 77 PRO CG C 13 26.609 0.300 . . . . . . A 104 PRO CG . 34261 2 792 . 1 1 77 77 PRO CD C 13 50.390 0.300 . . . . . . A 104 PRO CD . 34261 2 793 . 1 1 78 78 VAL H H 1 8.585 0.020 . . . . . . A 105 VAL H . 34261 2 794 . 1 1 78 78 VAL HA H 1 4.626 0.020 . . . . . . A 105 VAL HA . 34261 2 795 . 1 1 78 78 VAL HB H 1 1.626 0.020 . . . . . . A 105 VAL HB . 34261 2 796 . 1 1 78 78 VAL HG11 H 1 0.517 0.020 . . . . . . A 105 VAL HG11 . 34261 2 797 . 1 1 78 78 VAL HG12 H 1 0.517 0.020 . . . . . . A 105 VAL HG12 . 34261 2 798 . 1 1 78 78 VAL HG13 H 1 0.517 0.020 . . . . . . A 105 VAL HG13 . 34261 2 799 . 1 1 78 78 VAL HG21 H 1 0.690 0.020 . . . . . . A 105 VAL HG21 . 34261 2 800 . 1 1 78 78 VAL HG22 H 1 0.690 0.020 . . . . . . A 105 VAL HG22 . 34261 2 801 . 1 1 78 78 VAL HG23 H 1 0.690 0.020 . . . . . . A 105 VAL HG23 . 34261 2 802 . 1 1 78 78 VAL C C 13 173.546 0.300 . . . . . . A 105 VAL C . 34261 2 803 . 1 1 78 78 VAL CA C 13 60.685 0.300 . . . . . . A 105 VAL CA . 34261 2 804 . 1 1 78 78 VAL CB C 13 33.791 0.300 . . . . . . A 105 VAL CB . 34261 2 805 . 1 1 78 78 VAL CG1 C 13 20.715 0.300 . . . . . . A 105 VAL CG1 . 34261 2 806 . 1 1 78 78 VAL CG2 C 13 21.378 0.300 . . . . . . A 105 VAL CG2 . 34261 2 807 . 1 1 78 78 VAL N N 15 120.977 0.300 . . . . . . A 105 VAL N . 34261 2 808 . 1 1 79 79 GLU H H 1 8.157 0.020 . . . . . . A 106 GLU H . 34261 2 809 . 1 1 79 79 GLU HA H 1 5.369 0.020 . . . . . . A 106 GLU HA . 34261 2 810 . 1 1 79 79 GLU HB2 H 1 2.164 0.020 . . . . . . A 106 GLU HB2 . 34261 2 811 . 1 1 79 79 GLU HB3 H 1 2.002 0.020 . . . . . . A 106 GLU HB3 . 34261 2 812 . 1 1 79 79 GLU C C 13 175.374 0.300 . . . . . . A 106 GLU C . 34261 2 813 . 1 1 79 79 GLU CA C 13 54.084 0.300 . . . . . . A 106 GLU CA . 34261 2 814 . 1 1 79 79 GLU CB C 13 34.614 0.300 . . . . . . A 106 GLU CB . 34261 2 815 . 1 1 79 79 GLU CG C 13 37.378 0.300 . . . . . . A 106 GLU CG . 34261 2 816 . 1 1 79 79 GLU N N 15 121.836 0.300 . . . . . . A 106 GLU N . 34261 2 817 . 1 1 80 80 GLY H H 1 9.275 0.020 . . . . . . A 107 GLY H . 34261 2 818 . 1 1 80 80 GLY HA2 H 1 4.854 0.020 . . . . . . A 107 GLY HA2 . 34261 2 819 . 1 1 80 80 GLY HA3 H 1 4.159 0.020 . . . . . . A 107 GLY HA3 . 34261 2 820 . 1 1 80 80 GLY C C 13 172.157 0.300 . . . . . . A 107 GLY C . 34261 2 821 . 1 1 80 80 GLY CA C 13 45.971 0.300 . . . . . . A 107 GLY CA . 34261 2 822 . 1 1 80 80 GLY N N 15 109.160 0.300 . . . . . . A 107 GLY N . 34261 2 823 . 1 1 81 81 HIS H H 1 9.020 0.020 . . . . . . A 108 HIS H . 34261 2 824 . 1 1 81 81 HIS HA H 1 5.466 0.020 . . . . . . A 108 HIS HA . 34261 2 825 . 1 1 81 81 HIS HB2 H 1 3.298 0.020 . . . . . . A 108 HIS HB2 . 34261 2 826 . 1 1 81 81 HIS HB3 H 1 3.138 0.020 . . . . . . A 108 HIS HB3 . 34261 2 827 . 1 1 81 81 HIS HE1 H 1 7.448 0.020 . . . . . . A 108 HIS HE1 . 34261 2 828 . 1 1 81 81 HIS C C 13 172.200 0.300 . . . . . . A 108 HIS C . 34261 2 829 . 1 1 81 81 HIS CA C 13 55.166 0.300 . . . . . . A 108 HIS CA . 34261 2 830 . 1 1 81 81 HIS CB C 13 32.775 0.300 . . . . . . A 108 HIS CB . 34261 2 831 . 1 1 81 81 HIS CE1 C 13 138.075 0.300 . . . . . . A 108 HIS CE1 . 34261 2 832 . 1 1 81 81 HIS N N 15 116.868 0.300 . . . . . . A 108 HIS N . 34261 2 833 . 1 1 82 82 ALA H H 1 8.686 0.020 . . . . . . A 109 ALA H . 34261 2 834 . 1 1 82 82 ALA HA H 1 4.687 0.020 . . . . . . A 109 ALA HA . 34261 2 835 . 1 1 82 82 ALA HB1 H 1 1.480 0.020 . . . . . . A 109 ALA HB1 . 34261 2 836 . 1 1 82 82 ALA HB2 H 1 1.480 0.020 . . . . . . A 109 ALA HB2 . 34261 2 837 . 1 1 82 82 ALA HB3 H 1 1.480 0.020 . . . . . . A 109 ALA HB3 . 34261 2 838 . 1 1 82 82 ALA C C 13 175.899 0.300 . . . . . . A 109 ALA C . 34261 2 839 . 1 1 82 82 ALA CA C 13 52.297 0.300 . . . . . . A 109 ALA CA . 34261 2 840 . 1 1 82 82 ALA CB C 13 23.034 0.300 . . . . . . A 109 ALA CB . 34261 2 841 . 1 1 82 82 ALA N N 15 118.227 0.300 . . . . . . A 109 ALA N . 34261 2 842 . 1 1 83 83 SER H H 1 9.159 0.020 . . . . . . A 110 SER H . 34261 2 843 . 1 1 83 83 SER HA H 1 4.919 0.020 . . . . . . A 110 SER HA . 34261 2 844 . 1 1 83 83 SER HB2 H 1 4.342 0.020 . . . . . . A 110 SER HB2 . 34261 2 845 . 1 1 83 83 SER HB3 H 1 4.293 0.020 . . . . . . A 110 SER HB3 . 34261 2 846 . 1 1 83 83 SER C C 13 174.133 0.300 . . . . . . A 110 SER C . 34261 2 847 . 1 1 83 83 SER CA C 13 61.927 0.300 . . . . . . A 110 SER CA . 34261 2 848 . 1 1 83 83 SER CB C 13 63.621 0.300 . . . . . . A 110 SER CB . 34261 2 849 . 1 1 83 83 SER N N 15 117.172 0.300 . . . . . . A 110 SER N . 34261 2 850 . 1 1 84 84 GLN H H 1 8.620 0.020 . . . . . . A 111 GLN H . 34261 2 851 . 1 1 84 84 GLN HA H 1 5.372 0.020 . . . . . . A 111 GLN HA . 34261 2 852 . 1 1 84 84 GLN HB2 H 1 1.991 0.020 . . . . . . A 111 GLN HB2 . 34261 2 853 . 1 1 84 84 GLN HB3 H 1 1.848 0.020 . . . . . . A 111 GLN HB3 . 34261 2 854 . 1 1 84 84 GLN C C 13 174.267 0.300 . . . . . . A 111 GLN C . 34261 2 855 . 1 1 84 84 GLN CA C 13 53.989 0.300 . . . . . . A 111 GLN CA . 34261 2 856 . 1 1 84 84 GLN CB C 13 31.705 0.300 . . . . . . A 111 GLN CB . 34261 2 857 . 1 1 84 84 GLN N N 15 118.473 0.300 . . . . . . A 111 GLN N . 34261 2 858 . 1 1 85 85 MET H H 1 8.960 0.020 . . . . . . A 112 MET H . 34261 2 859 . 1 1 85 85 MET HA H 1 5.246 0.020 . . . . . . A 112 MET HA . 34261 2 860 . 1 1 85 85 MET HB2 H 1 1.606 0.020 . . . . . . A 112 MET HB2 . 34261 2 861 . 1 1 85 85 MET HB3 H 1 1.606 0.020 . . . . . . A 112 MET HB3 . 34261 2 862 . 1 1 85 85 MET C C 13 174.537 0.300 . . . . . . A 112 MET C . 34261 2 863 . 1 1 85 85 MET CA C 13 53.084 0.300 . . . . . . A 112 MET CA . 34261 2 864 . 1 1 85 85 MET CB C 13 35.779 0.300 . . . . . . A 112 MET CB . 34261 2 865 . 1 1 85 85 MET CG C 13 32.735 0.300 . . . . . . A 112 MET CG . 34261 2 866 . 1 1 85 85 MET N N 15 120.879 0.300 . . . . . . A 112 MET N . 34261 2 867 . 1 1 86 86 HIS H H 1 8.883 0.020 . . . . . . A 113 HIS H . 34261 2 868 . 1 1 86 86 HIS HA H 1 5.655 0.020 . . . . . . A 113 HIS HA . 34261 2 869 . 1 1 86 86 HIS HB2 H 1 3.267 0.020 . . . . . . A 113 HIS HB2 . 34261 2 870 . 1 1 86 86 HIS HB3 H 1 3.076 0.020 . . . . . . A 113 HIS HB3 . 34261 2 871 . 1 1 86 86 HIS C C 13 172.464 0.300 . . . . . . A 113 HIS C . 34261 2 872 . 1 1 86 86 HIS CA C 13 54.780 0.300 . . . . . . A 113 HIS CA . 34261 2 873 . 1 1 86 86 HIS CB C 13 31.166 0.300 . . . . . . A 113 HIS CB . 34261 2 874 . 1 1 86 86 HIS N N 15 123.772 0.300 . . . . . . A 113 HIS N . 34261 2 875 . 1 1 87 87 TYR H H 1 9.711 0.020 . . . . . . A 114 TYR H . 34261 2 876 . 1 1 87 87 TYR HA H 1 5.590 0.020 . . . . . . A 114 TYR HA . 34261 2 877 . 1 1 87 87 TYR HB2 H 1 3.221 0.020 . . . . . . A 114 TYR HB2 . 34261 2 878 . 1 1 87 87 TYR HB3 H 1 2.611 0.020 . . . . . . A 114 TYR HB3 . 34261 2 879 . 1 1 87 87 TYR HD1 H 1 6.760 0.020 . . . . . . A 114 TYR HD1 . 34261 2 880 . 1 1 87 87 TYR HD2 H 1 6.760 0.020 . . . . . . A 114 TYR HD2 . 34261 2 881 . 1 1 87 87 TYR HE1 H 1 6.449 0.020 . . . . . . A 114 TYR HE1 . 34261 2 882 . 1 1 87 87 TYR HE2 H 1 6.449 0.020 . . . . . . A 114 TYR HE2 . 34261 2 883 . 1 1 87 87 TYR C C 13 173.684 0.300 . . . . . . A 114 TYR C . 34261 2 884 . 1 1 87 87 TYR CA C 13 52.934 0.300 . . . . . . A 114 TYR CA . 34261 2 885 . 1 1 87 87 TYR CB C 13 39.327 0.300 . . . . . . A 114 TYR CB . 34261 2 886 . 1 1 87 87 TYR CD1 C 13 130.369 0.300 . . . . . . A 114 TYR CD1 . 34261 2 887 . 1 1 87 87 TYR CE1 C 13 117.173 0.300 . . . . . . A 114 TYR CE1 . 34261 2 888 . 1 1 87 87 TYR N N 15 130.469 0.300 . . . . . . A 114 TYR N . 34261 2 889 . 1 1 88 88 GLU H H 1 8.414 0.020 . . . . . . A 115 GLU H . 34261 2 890 . 1 1 88 88 GLU HA H 1 4.320 0.020 . . . . . . A 115 GLU HA . 34261 2 891 . 1 1 88 88 GLU HB2 H 1 1.937 0.020 . . . . . . A 115 GLU HB2 . 34261 2 892 . 1 1 88 88 GLU HB3 H 1 1.937 0.020 . . . . . . A 115 GLU HB3 . 34261 2 893 . 1 1 88 88 GLU C C 13 175.465 0.300 . . . . . . A 115 GLU C . 34261 2 894 . 1 1 88 88 GLU CA C 13 55.300 0.300 . . . . . . A 115 GLU CA . 34261 2 895 . 1 1 88 88 GLU CB C 13 28.468 0.300 . . . . . . A 115 GLU CB . 34261 2 896 . 1 1 88 88 GLU N N 15 127.697 0.300 . . . . . . A 115 GLU N . 34261 2 897 . 1 1 89 89 LEU H H 1 7.210 0.020 . . . . . . A 116 LEU H . 34261 2 898 . 1 1 89 89 LEU HA H 1 3.751 0.020 . . . . . . A 116 LEU HA . 34261 2 899 . 1 1 89 89 LEU HB2 H 1 1.561 0.020 . . . . . . A 116 LEU HB2 . 34261 2 900 . 1 1 89 89 LEU HB3 H 1 1.221 0.020 . . . . . . A 116 LEU HB3 . 34261 2 901 . 1 1 89 89 LEU HG H 1 1.369 0.020 . . . . . . A 116 LEU HG . 34261 2 902 . 1 1 89 89 LEU HD11 H 1 0.068 0.020 . . . . . . A 116 LEU HD11 . 34261 2 903 . 1 1 89 89 LEU HD12 H 1 0.068 0.020 . . . . . . A 116 LEU HD12 . 34261 2 904 . 1 1 89 89 LEU HD13 H 1 0.068 0.020 . . . . . . A 116 LEU HD13 . 34261 2 905 . 1 1 89 89 LEU HD21 H 1 0.513 0.020 . . . . . . A 116 LEU HD21 . 34261 2 906 . 1 1 89 89 LEU HD22 H 1 0.513 0.020 . . . . . . A 116 LEU HD22 . 34261 2 907 . 1 1 89 89 LEU HD23 H 1 0.513 0.020 . . . . . . A 116 LEU HD23 . 34261 2 908 . 1 1 89 89 LEU C C 13 179.428 0.300 . . . . . . A 116 LEU C . 34261 2 909 . 1 1 89 89 LEU CA C 13 58.033 0.300 . . . . . . A 116 LEU CA . 34261 2 910 . 1 1 89 89 LEU CB C 13 40.540 0.300 . . . . . . A 116 LEU CB . 34261 2 911 . 1 1 89 89 LEU CG C 13 27.565 0.300 . . . . . . A 116 LEU CG . 34261 2 912 . 1 1 89 89 LEU CD1 C 13 22.441 0.300 . . . . . . A 116 LEU CD1 . 34261 2 913 . 1 1 89 89 LEU CD2 C 13 25.321 0.300 . . . . . . A 116 LEU CD2 . 34261 2 914 . 1 1 89 89 LEU N N 15 126.050 0.300 . . . . . . A 116 LEU N . 34261 2 915 . 1 1 90 90 ALA H H 1 9.497 0.020 . . . . . . A 117 ALA H . 34261 2 916 . 1 1 90 90 ALA HA H 1 4.087 0.020 . . . . . . A 117 ALA HA . 34261 2 917 . 1 1 90 90 ALA HB1 H 1 1.418 0.020 . . . . . . A 117 ALA HB1 . 34261 2 918 . 1 1 90 90 ALA HB2 H 1 1.418 0.020 . . . . . . A 117 ALA HB2 . 34261 2 919 . 1 1 90 90 ALA HB3 H 1 1.418 0.020 . . . . . . A 117 ALA HB3 . 34261 2 920 . 1 1 90 90 ALA CA C 13 54.224 0.300 . . . . . . A 117 ALA CA . 34261 2 921 . 1 1 90 90 ALA CB C 13 18.706 0.300 . . . . . . A 117 ALA CB . 34261 2 922 . 1 1 90 90 ALA N N 15 117.997 0.300 . . . . . . A 117 ALA N . 34261 2 923 . 1 1 91 91 LYS HA H 1 4.426 0.020 . . . . . . A 118 LYS HA . 34261 2 924 . 1 1 91 91 LYS HB2 H 1 1.213 0.020 . . . . . . A 118 LYS HB2 . 34261 2 925 . 1 1 91 91 LYS HB3 H 1 1.213 0.020 . . . . . . A 118 LYS HB3 . 34261 2 926 . 1 1 91 91 LYS C C 13 174.882 0.300 . . . . . . A 118 LYS C . 34261 2 927 . 1 1 91 91 LYS CA C 13 54.313 0.300 . . . . . . A 118 LYS CA . 34261 2 928 . 1 1 91 91 LYS CB C 13 34.575 0.300 . . . . . . A 118 LYS CB . 34261 2 929 . 1 1 92 92 ASP H H 1 7.741 0.020 . . . . . . A 119 ASP H . 34261 2 930 . 1 1 92 92 ASP HA H 1 4.331 0.020 . . . . . . A 119 ASP HA . 34261 2 931 . 1 1 92 92 ASP HB2 H 1 2.941 0.020 . . . . . . A 119 ASP HB2 . 34261 2 932 . 1 1 92 92 ASP HB3 H 1 2.804 0.020 . . . . . . A 119 ASP HB3 . 34261 2 933 . 1 1 92 92 ASP C C 13 174.850 0.300 . . . . . . A 119 ASP C . 34261 2 934 . 1 1 92 92 ASP CA C 13 56.049 0.300 . . . . . . A 119 ASP CA . 34261 2 935 . 1 1 92 92 ASP CB C 13 40.721 0.300 . . . . . . A 119 ASP CB . 34261 2 936 . 1 1 92 92 ASP N N 15 114.646 0.300 . . . . . . A 119 ASP N . 34261 2 937 . 1 1 93 93 PHE H H 1 7.375 0.020 . . . . . . A 120 PHE H . 34261 2 938 . 1 1 93 93 PHE HA H 1 5.542 0.020 . . . . . . A 120 PHE HA . 34261 2 939 . 1 1 93 93 PHE HB2 H 1 2.953 0.020 . . . . . . A 120 PHE HB2 . 34261 2 940 . 1 1 93 93 PHE HB3 H 1 2.953 0.020 . . . . . . A 120 PHE HB3 . 34261 2 941 . 1 1 93 93 PHE HD1 H 1 6.878 0.020 . . . . . . A 120 PHE HD1 . 34261 2 942 . 1 1 93 93 PHE HD2 H 1 6.878 0.020 . . . . . . A 120 PHE HD2 . 34261 2 943 . 1 1 93 93 PHE C C 13 172.390 0.300 . . . . . . A 120 PHE C . 34261 2 944 . 1 1 93 93 PHE CA C 13 55.931 0.300 . . . . . . A 120 PHE CA . 34261 2 945 . 1 1 93 93 PHE CB C 13 43.041 0.300 . . . . . . A 120 PHE CB . 34261 2 946 . 1 1 93 93 PHE N N 15 112.848 0.300 . . . . . . A 120 PHE N . 34261 2 947 . 1 1 94 94 VAL H H 1 9.139 0.020 . . . . . . A 121 VAL H . 34261 2 948 . 1 1 94 94 VAL HA H 1 5.110 0.020 . . . . . . A 121 VAL HA . 34261 2 949 . 1 1 94 94 VAL HB H 1 1.466 0.020 . . . . . . A 121 VAL HB . 34261 2 950 . 1 1 94 94 VAL HG11 H 1 0.325 0.020 . . . . . . A 121 VAL HG11 . 34261 2 951 . 1 1 94 94 VAL HG12 H 1 0.325 0.020 . . . . . . A 121 VAL HG12 . 34261 2 952 . 1 1 94 94 VAL HG13 H 1 0.325 0.020 . . . . . . A 121 VAL HG13 . 34261 2 953 . 1 1 94 94 VAL HG21 H 1 0.359 0.020 . . . . . . A 121 VAL HG21 . 34261 2 954 . 1 1 94 94 VAL HG22 H 1 0.359 0.020 . . . . . . A 121 VAL HG22 . 34261 2 955 . 1 1 94 94 VAL HG23 H 1 0.359 0.020 . . . . . . A 121 VAL HG23 . 34261 2 956 . 1 1 94 94 VAL C C 13 173.547 0.300 . . . . . . A 121 VAL C . 34261 2 957 . 1 1 94 94 VAL CA C 13 59.562 0.300 . . . . . . A 121 VAL CA . 34261 2 958 . 1 1 94 94 VAL CB C 13 34.856 0.300 . . . . . . A 121 VAL CB . 34261 2 959 . 1 1 94 94 VAL CG1 C 13 20.449 0.300 . . . . . . A 121 VAL CG1 . 34261 2 960 . 1 1 94 94 VAL CG2 C 13 21.363 0.300 . . . . . . A 121 VAL CG2 . 34261 2 961 . 1 1 94 94 VAL N N 15 122.786 0.300 . . . . . . A 121 VAL N . 34261 2 962 . 1 1 95 95 VAL H H 1 9.320 0.020 . . . . . . A 122 VAL H . 34261 2 963 . 1 1 95 95 VAL HA H 1 4.722 0.020 . . . . . . A 122 VAL HA . 34261 2 964 . 1 1 95 95 VAL HB H 1 2.009 0.020 . . . . . . A 122 VAL HB . 34261 2 965 . 1 1 95 95 VAL HG11 H 1 0.774 0.020 . . . . . . A 122 VAL HG11 . 34261 2 966 . 1 1 95 95 VAL HG12 H 1 0.774 0.020 . . . . . . A 122 VAL HG12 . 34261 2 967 . 1 1 95 95 VAL HG13 H 1 0.774 0.020 . . . . . . A 122 VAL HG13 . 34261 2 968 . 1 1 95 95 VAL HG21 H 1 1.017 0.020 . . . . . . A 122 VAL HG21 . 34261 2 969 . 1 1 95 95 VAL HG22 H 1 1.017 0.020 . . . . . . A 122 VAL HG22 . 34261 2 970 . 1 1 95 95 VAL HG23 H 1 1.017 0.020 . . . . . . A 122 VAL HG23 . 34261 2 971 . 1 1 95 95 VAL C C 13 175.955 0.300 . . . . . . A 122 VAL C . 34261 2 972 . 1 1 95 95 VAL CA C 13 60.863 0.300 . . . . . . A 122 VAL CA . 34261 2 973 . 1 1 95 95 VAL CB C 13 33.816 0.300 . . . . . . A 122 VAL CB . 34261 2 974 . 1 1 95 95 VAL CG1 C 13 21.525 0.300 . . . . . . A 122 VAL CG1 . 34261 2 975 . 1 1 95 95 VAL CG2 C 13 21.419 0.300 . . . . . . A 122 VAL CG2 . 34261 2 976 . 1 1 95 95 VAL N N 15 125.811 0.300 . . . . . . A 122 VAL N . 34261 2 977 . 1 1 96 96 LEU H H 1 9.642 0.020 . . . . . . A 123 LEU H . 34261 2 978 . 1 1 96 96 LEU HA H 1 4.912 0.020 . . . . . . A 123 LEU HA . 34261 2 979 . 1 1 96 96 LEU HB2 H 1 1.520 0.020 . . . . . . A 123 LEU HB2 . 34261 2 980 . 1 1 96 96 LEU HB3 H 1 1.520 0.020 . . . . . . A 123 LEU HB3 . 34261 2 981 . 1 1 96 96 LEU HG H 1 1.462 0.020 . . . . . . A 123 LEU HG . 34261 2 982 . 1 1 96 96 LEU HD11 H 1 0.449 0.020 . . . . . . A 123 LEU HD11 . 34261 2 983 . 1 1 96 96 LEU HD12 H 1 0.449 0.020 . . . . . . A 123 LEU HD12 . 34261 2 984 . 1 1 96 96 LEU HD13 H 1 0.449 0.020 . . . . . . A 123 LEU HD13 . 34261 2 985 . 1 1 96 96 LEU HD21 H 1 0.528 0.020 . . . . . . A 123 LEU HD21 . 34261 2 986 . 1 1 96 96 LEU HD22 H 1 0.528 0.020 . . . . . . A 123 LEU HD22 . 34261 2 987 . 1 1 96 96 LEU HD23 H 1 0.528 0.020 . . . . . . A 123 LEU HD23 . 34261 2 988 . 1 1 96 96 LEU C C 13 175.265 0.300 . . . . . . A 123 LEU C . 34261 2 989 . 1 1 96 96 LEU CA C 13 55.327 0.300 . . . . . . A 123 LEU CA . 34261 2 990 . 1 1 96 96 LEU CB C 13 42.916 0.300 . . . . . . A 123 LEU CB . 34261 2 991 . 1 1 96 96 LEU CG C 13 29.437 0.300 . . . . . . A 123 LEU CG . 34261 2 992 . 1 1 96 96 LEU CD1 C 13 25.093 0.300 . . . . . . A 123 LEU CD1 . 34261 2 993 . 1 1 96 96 LEU CD2 C 13 27.221 0.300 . . . . . . A 123 LEU CD2 . 34261 2 994 . 1 1 96 96 LEU N N 15 133.600 0.300 . . . . . . A 123 LEU N . 34261 2 995 . 1 1 97 97 THR H H 1 8.929 0.020 . . . . . . A 124 THR H . 34261 2 996 . 1 1 97 97 THR HA H 1 5.151 0.020 . . . . . . A 124 THR HA . 34261 2 997 . 1 1 97 97 THR HB H 1 3.972 0.020 . . . . . . A 124 THR HB . 34261 2 998 . 1 1 97 97 THR HG21 H 1 1.142 0.020 . . . . . . A 124 THR HG21 . 34261 2 999 . 1 1 97 97 THR HG22 H 1 1.142 0.020 . . . . . . A 124 THR HG22 . 34261 2 1000 . 1 1 97 97 THR HG23 H 1 1.142 0.020 . . . . . . A 124 THR HG23 . 34261 2 1001 . 1 1 97 97 THR C C 13 173.788 0.300 . . . . . . A 124 THR C . 34261 2 1002 . 1 1 97 97 THR CA C 13 60.650 0.300 . . . . . . A 124 THR CA . 34261 2 1003 . 1 1 97 97 THR CB C 13 71.602 0.300 . . . . . . A 124 THR CB . 34261 2 1004 . 1 1 97 97 THR CG2 C 13 21.914 0.300 . . . . . . A 124 THR CG2 . 34261 2 1005 . 1 1 97 97 THR N N 15 115.753 0.300 . . . . . . A 124 THR N . 34261 2 1006 . 1 1 98 98 GLY H H 1 8.738 0.020 . . . . . . A 125 GLY H . 34261 2 1007 . 1 1 98 98 GLY HA2 H 1 4.356 0.020 . . . . . . A 125 GLY HA2 . 34261 2 1008 . 1 1 98 98 GLY HA3 H 1 3.680 0.020 . . . . . . A 125 GLY HA3 . 34261 2 1009 . 1 1 98 98 GLY C C 13 172.944 0.300 . . . . . . A 125 GLY C . 34261 2 1010 . 1 1 98 98 GLY CA C 13 46.020 0.300 . . . . . . A 125 GLY CA . 34261 2 1011 . 1 1 98 98 GLY N N 15 113.529 0.300 . . . . . . A 125 GLY N . 34261 2 1012 . 1 1 99 99 ASN H H 1 9.455 0.020 . . . . . . A 126 ASN H . 34261 2 1013 . 1 1 99 99 ASN HA H 1 4.239 0.020 . . . . . . A 126 ASN HA . 34261 2 1014 . 1 1 99 99 ASN HB2 H 1 3.012 0.020 . . . . . . A 126 ASN HB2 . 34261 2 1015 . 1 1 99 99 ASN HB3 H 1 2.761 0.020 . . . . . . A 126 ASN HB3 . 34261 2 1016 . 1 1 99 99 ASN C C 13 174.374 0.300 . . . . . . A 126 ASN C . 34261 2 1017 . 1 1 99 99 ASN CA C 13 54.031 0.300 . . . . . . A 126 ASN CA . 34261 2 1018 . 1 1 99 99 ASN CB C 13 37.442 0.300 . . . . . . A 126 ASN CB . 34261 2 1019 . 1 1 99 99 ASN N N 15 123.922 0.300 . . . . . . A 126 ASN N . 34261 2 1020 . 1 1 100 100 ALA H H 1 7.507 0.020 . . . . . . A 127 ALA H . 34261 2 1021 . 1 1 100 100 ALA HA H 1 4.856 0.020 . . . . . . A 127 ALA HA . 34261 2 1022 . 1 1 100 100 ALA HB1 H 1 1.092 0.020 . . . . . . A 127 ALA HB1 . 34261 2 1023 . 1 1 100 100 ALA HB2 H 1 1.092 0.020 . . . . . . A 127 ALA HB2 . 34261 2 1024 . 1 1 100 100 ALA HB3 H 1 1.092 0.020 . . . . . . A 127 ALA HB3 . 34261 2 1025 . 1 1 100 100 ALA C C 13 177.179 0.300 . . . . . . A 127 ALA C . 34261 2 1026 . 1 1 100 100 ALA CA C 13 52.224 0.300 . . . . . . A 127 ALA CA . 34261 2 1027 . 1 1 100 100 ALA CB C 13 21.406 0.300 . . . . . . A 127 ALA CB . 34261 2 1028 . 1 1 100 100 ALA N N 15 119.565 0.300 . . . . . . A 127 ALA N . 34261 2 1029 . 1 1 101 101 TYR H H 1 8.566 0.020 . . . . . . A 128 TYR H . 34261 2 1030 . 1 1 101 101 TYR HA H 1 5.018 0.020 . . . . . . A 128 TYR HA . 34261 2 1031 . 1 1 101 101 TYR HB2 H 1 2.614 0.020 . . . . . . A 128 TYR HB2 . 34261 2 1032 . 1 1 101 101 TYR HB3 H 1 1.700 0.020 . . . . . . A 128 TYR HB3 . 34261 2 1033 . 1 1 101 101 TYR HD1 H 1 6.844 0.020 . . . . . . A 128 TYR HD1 . 34261 2 1034 . 1 1 101 101 TYR HD2 H 1 6.844 0.020 . . . . . . A 128 TYR HD2 . 34261 2 1035 . 1 1 101 101 TYR HE1 H 1 6.650 0.020 . . . . . . A 128 TYR HE1 . 34261 2 1036 . 1 1 101 101 TYR HE2 H 1 6.650 0.020 . . . . . . A 128 TYR HE2 . 34261 2 1037 . 1 1 101 101 TYR C C 13 172.959 0.300 . . . . . . A 128 TYR C . 34261 2 1038 . 1 1 101 101 TYR CA C 13 56.560 0.300 . . . . . . A 128 TYR CA . 34261 2 1039 . 1 1 101 101 TYR CB C 13 42.332 0.300 . . . . . . A 128 TYR CB . 34261 2 1040 . 1 1 101 101 TYR CD1 C 13 133.211 0.300 . . . . . . A 128 TYR CD1 . 34261 2 1041 . 1 1 101 101 TYR CE1 C 13 117.603 0.300 . . . . . . A 128 TYR CE1 . 34261 2 1042 . 1 1 101 101 TYR N N 15 122.783 0.300 . . . . . . A 128 TYR N . 34261 2 1043 . 1 1 102 102 LEU H H 1 8.238 0.020 . . . . . . A 129 LEU H . 34261 2 1044 . 1 1 102 102 LEU HA H 1 4.611 0.020 . . . . . . A 129 LEU HA . 34261 2 1045 . 1 1 102 102 LEU HB2 H 1 1.443 0.020 . . . . . . A 129 LEU HB2 . 34261 2 1046 . 1 1 102 102 LEU HB3 H 1 0.973 0.020 . . . . . . A 129 LEU HB3 . 34261 2 1047 . 1 1 102 102 LEU HG H 1 1.110 0.020 . . . . . . A 129 LEU HG . 34261 2 1048 . 1 1 102 102 LEU HD11 H 1 0.355 0.020 . . . . . . A 129 LEU HD11 . 34261 2 1049 . 1 1 102 102 LEU HD12 H 1 0.355 0.020 . . . . . . A 129 LEU HD12 . 34261 2 1050 . 1 1 102 102 LEU HD13 H 1 0.355 0.020 . . . . . . A 129 LEU HD13 . 34261 2 1051 . 1 1 102 102 LEU HD21 H 1 0.450 0.020 . . . . . . A 129 LEU HD21 . 34261 2 1052 . 1 1 102 102 LEU HD22 H 1 0.450 0.020 . . . . . . A 129 LEU HD22 . 34261 2 1053 . 1 1 102 102 LEU HD23 H 1 0.450 0.020 . . . . . . A 129 LEU HD23 . 34261 2 1054 . 1 1 102 102 LEU C C 13 173.474 0.300 . . . . . . A 129 LEU C . 34261 2 1055 . 1 1 102 102 LEU CA C 13 54.224 0.300 . . . . . . A 129 LEU CA . 34261 2 1056 . 1 1 102 102 LEU CB C 13 47.302 0.300 . . . . . . A 129 LEU CB . 34261 2 1057 . 1 1 102 102 LEU CG C 13 26.750 0.300 . . . . . . A 129 LEU CG . 34261 2 1058 . 1 1 102 102 LEU CD1 C 13 23.907 0.300 . . . . . . A 129 LEU CD1 . 34261 2 1059 . 1 1 102 102 LEU CD2 C 13 25.978 0.300 . . . . . . A 129 LEU CD2 . 34261 2 1060 . 1 1 102 102 LEU N N 15 125.760 0.300 . . . . . . A 129 LEU N . 34261 2 1061 . 1 1 103 103 GLN H H 1 9.154 0.020 . . . . . . A 130 GLN H . 34261 2 1062 . 1 1 103 103 GLN HA H 1 4.866 0.020 . . . . . . A 130 GLN HA . 34261 2 1063 . 1 1 103 103 GLN HB2 H 1 1.680 0.020 . . . . . . A 130 GLN HB2 . 34261 2 1064 . 1 1 103 103 GLN HB3 H 1 1.680 0.020 . . . . . . A 130 GLN HB3 . 34261 2 1065 . 1 1 103 103 GLN HG2 H 1 2.411 0.020 . . . . . . A 130 GLN HG2 . 34261 2 1066 . 1 1 103 103 GLN HG3 H 1 2.411 0.020 . . . . . . A 130 GLN HG3 . 34261 2 1067 . 1 1 103 103 GLN C C 13 173.985 0.300 . . . . . . A 130 GLN C . 34261 2 1068 . 1 1 103 103 GLN CA C 13 54.458 0.300 . . . . . . A 130 GLN CA . 34261 2 1069 . 1 1 103 103 GLN CB C 13 31.999 0.300 . . . . . . A 130 GLN CB . 34261 2 1070 . 1 1 103 103 GLN CG C 13 33.763 0.300 . . . . . . A 130 GLN CG . 34261 2 1071 . 1 1 103 103 GLN N N 15 124.288 0.300 . . . . . . A 130 GLN N . 34261 2 1072 . 1 1 104 104 GLN H H 1 8.434 0.020 . . . . . . A 131 GLN H . 34261 2 1073 . 1 1 104 104 GLN HA H 1 4.806 0.020 . . . . . . A 131 GLN HA . 34261 2 1074 . 1 1 104 104 GLN HB2 H 1 2.011 0.020 . . . . . . A 131 GLN HB2 . 34261 2 1075 . 1 1 104 104 GLN HB3 H 1 1.919 0.020 . . . . . . A 131 GLN HB3 . 34261 2 1076 . 1 1 104 104 GLN C C 13 175.698 0.300 . . . . . . A 131 GLN C . 34261 2 1077 . 1 1 104 104 GLN CA C 13 54.340 0.300 . . . . . . A 131 GLN CA . 34261 2 1078 . 1 1 104 104 GLN CB C 13 31.655 0.300 . . . . . . A 131 GLN CB . 34261 2 1079 . 1 1 104 104 GLN CG C 13 34.597 0.300 . . . . . . A 131 GLN CG . 34261 2 1080 . 1 1 104 104 GLN N N 15 122.563 0.300 . . . . . . A 131 GLN N . 34261 2 1081 . 1 1 105 105 VAL H H 1 9.131 0.020 . . . . . . A 132 VAL H . 34261 2 1082 . 1 1 105 105 VAL HA H 1 3.600 0.020 . . . . . . A 132 VAL HA . 34261 2 1083 . 1 1 105 105 VAL HB H 1 2.285 0.020 . . . . . . A 132 VAL HB . 34261 2 1084 . 1 1 105 105 VAL HG11 H 1 0.972 0.020 . . . . . . A 132 VAL HG11 . 34261 2 1085 . 1 1 105 105 VAL HG12 H 1 0.972 0.020 . . . . . . A 132 VAL HG12 . 34261 2 1086 . 1 1 105 105 VAL HG13 H 1 0.972 0.020 . . . . . . A 132 VAL HG13 . 34261 2 1087 . 1 1 105 105 VAL HG21 H 1 0.972 0.020 . . . . . . A 132 VAL HG21 . 34261 2 1088 . 1 1 105 105 VAL HG22 H 1 0.972 0.020 . . . . . . A 132 VAL HG22 . 34261 2 1089 . 1 1 105 105 VAL HG23 H 1 0.972 0.020 . . . . . . A 132 VAL HG23 . 34261 2 1090 . 1 1 105 105 VAL C C 13 175.598 0.300 . . . . . . A 132 VAL C . 34261 2 1091 . 1 1 105 105 VAL CA C 13 65.980 0.300 . . . . . . A 132 VAL CA . 34261 2 1092 . 1 1 105 105 VAL CB C 13 30.372 0.300 . . . . . . A 132 VAL CB . 34261 2 1093 . 1 1 105 105 VAL CG1 C 13 21.362 0.300 . . . . . . A 132 VAL CG1 . 34261 2 1094 . 1 1 105 105 VAL CG2 C 13 21.715 0.300 . . . . . . A 132 VAL CG2 . 34261 2 1095 . 1 1 105 105 VAL N N 15 121.871 0.300 . . . . . . A 132 VAL N . 34261 2 1096 . 1 1 106 106 ASP H H 1 8.381 0.020 . . . . . . A 133 ASP H . 34261 2 1097 . 1 1 106 106 ASP HA H 1 4.669 0.020 . . . . . . A 133 ASP HA . 34261 2 1098 . 1 1 106 106 ASP HB2 H 1 2.780 0.020 . . . . . . A 133 ASP HB2 . 34261 2 1099 . 1 1 106 106 ASP HB3 H 1 2.701 0.020 . . . . . . A 133 ASP HB3 . 34261 2 1100 . 1 1 106 106 ASP C C 13 175.696 0.300 . . . . . . A 133 ASP C . 34261 2 1101 . 1 1 106 106 ASP CA C 13 54.151 0.300 . . . . . . A 133 ASP CA . 34261 2 1102 . 1 1 106 106 ASP CB C 13 41.301 0.300 . . . . . . A 133 ASP CB . 34261 2 1103 . 1 1 106 106 ASP N N 15 118.874 0.300 . . . . . . A 133 ASP N . 34261 2 1104 . 1 1 107 107 SER H H 1 7.544 0.020 . . . . . . A 134 SER H . 34261 2 1105 . 1 1 107 107 SER HA H 1 4.658 0.020 . . . . . . A 134 SER HA . 34261 2 1106 . 1 1 107 107 SER HB2 H 1 3.754 0.020 . . . . . . A 134 SER HB2 . 34261 2 1107 . 1 1 107 107 SER HB3 H 1 3.754 0.020 . . . . . . A 134 SER HB3 . 34261 2 1108 . 1 1 107 107 SER C C 13 172.130 0.300 . . . . . . A 134 SER C . 34261 2 1109 . 1 1 107 107 SER CA C 13 57.856 0.300 . . . . . . A 134 SER CA . 34261 2 1110 . 1 1 107 107 SER CB C 13 64.780 0.300 . . . . . . A 134 SER CB . 34261 2 1111 . 1 1 107 107 SER N N 15 113.654 0.300 . . . . . . A 134 SER N . 34261 2 1112 . 1 1 108 108 ASN H H 1 8.453 0.020 . . . . . . A 135 ASN H . 34261 2 1113 . 1 1 108 108 ASN HA H 1 5.247 0.020 . . . . . . A 135 ASN HA . 34261 2 1114 . 1 1 108 108 ASN HB2 H 1 2.718 0.020 . . . . . . A 135 ASN HB2 . 34261 2 1115 . 1 1 108 108 ASN HB3 H 1 2.535 0.020 . . . . . . A 135 ASN HB3 . 34261 2 1116 . 1 1 108 108 ASN C C 13 173.135 0.300 . . . . . . A 135 ASN C . 34261 2 1117 . 1 1 108 108 ASN CA C 13 52.700 0.300 . . . . . . A 135 ASN CA . 34261 2 1118 . 1 1 108 108 ASN CB C 13 41.679 0.300 . . . . . . A 135 ASN CB . 34261 2 1119 . 1 1 108 108 ASN N N 15 119.369 0.300 . . . . . . A 135 ASN N . 34261 2 1120 . 1 1 109 109 ILE H H 1 8.604 0.020 . . . . . . A 136 ILE H . 34261 2 1121 . 1 1 109 109 ILE HA H 1 4.412 0.020 . . . . . . A 136 ILE HA . 34261 2 1122 . 1 1 109 109 ILE HB H 1 1.615 0.020 . . . . . . A 136 ILE HB . 34261 2 1123 . 1 1 109 109 ILE HG12 H 1 1.411 0.020 . . . . . . A 136 ILE HG12 . 34261 2 1124 . 1 1 109 109 ILE HG13 H 1 1.037 0.020 . . . . . . A 136 ILE HG13 . 34261 2 1125 . 1 1 109 109 ILE HG21 H 1 0.762 0.020 . . . . . . A 136 ILE HG21 . 34261 2 1126 . 1 1 109 109 ILE HG22 H 1 0.762 0.020 . . . . . . A 136 ILE HG22 . 34261 2 1127 . 1 1 109 109 ILE HG23 H 1 0.762 0.020 . . . . . . A 136 ILE HG23 . 34261 2 1128 . 1 1 109 109 ILE HD11 H 1 0.757 0.020 . . . . . . A 136 ILE HD11 . 34261 2 1129 . 1 1 109 109 ILE HD12 H 1 0.757 0.020 . . . . . . A 136 ILE HD12 . 34261 2 1130 . 1 1 109 109 ILE HD13 H 1 0.757 0.020 . . . . . . A 136 ILE HD13 . 34261 2 1131 . 1 1 109 109 ILE C C 13 172.485 0.300 . . . . . . A 136 ILE C . 34261 2 1132 . 1 1 109 109 ILE CA C 13 60.184 0.300 . . . . . . A 136 ILE CA . 34261 2 1133 . 1 1 109 109 ILE CB C 13 41.570 0.300 . . . . . . A 136 ILE CB . 34261 2 1134 . 1 1 109 109 ILE CG1 C 13 27.055 0.300 . . . . . . A 136 ILE CG1 . 34261 2 1135 . 1 1 109 109 ILE CG2 C 13 17.905 0.300 . . . . . . A 136 ILE CG2 . 34261 2 1136 . 1 1 109 109 ILE CD1 C 13 13.778 0.300 . . . . . . A 136 ILE CD1 . 34261 2 1137 . 1 1 109 109 ILE N N 15 119.897 0.300 . . . . . . A 136 ILE N . 34261 2 1138 . 1 1 110 110 LYS H H 1 7.976 0.020 . . . . . . A 137 LYS H . 34261 2 1139 . 1 1 110 110 LYS HA H 1 5.215 0.020 . . . . . . A 137 LYS HA . 34261 2 1140 . 1 1 110 110 LYS HB2 H 1 1.868 0.020 . . . . . . A 137 LYS HB2 . 34261 2 1141 . 1 1 110 110 LYS HB3 H 1 1.780 0.020 . . . . . . A 137 LYS HB3 . 34261 2 1142 . 1 1 110 110 LYS HG2 H 1 1.459 0.020 . . . . . . A 137 LYS HG2 . 34261 2 1143 . 1 1 110 110 LYS HG3 H 1 1.459 0.020 . . . . . . A 137 LYS HG3 . 34261 2 1144 . 1 1 110 110 LYS HD2 H 1 1.677 0.020 . . . . . . A 137 LYS HD2 . 34261 2 1145 . 1 1 110 110 LYS HD3 H 1 1.677 0.020 . . . . . . A 137 LYS HD3 . 34261 2 1146 . 1 1 110 110 LYS HE2 H 1 2.945 0.020 . . . . . . A 137 LYS HE2 . 34261 2 1147 . 1 1 110 110 LYS HE3 H 1 2.945 0.020 . . . . . . A 137 LYS HE3 . 34261 2 1148 . 1 1 110 110 LYS C C 13 175.871 0.300 . . . . . . A 137 LYS C . 34261 2 1149 . 1 1 110 110 LYS CA C 13 54.344 0.300 . . . . . . A 137 LYS CA . 34261 2 1150 . 1 1 110 110 LYS CB C 13 36.365 0.300 . . . . . . A 137 LYS CB . 34261 2 1151 . 1 1 110 110 LYS CG C 13 24.610 0.300 . . . . . . A 137 LYS CG . 34261 2 1152 . 1 1 110 110 LYS CD C 13 29.705 0.300 . . . . . . A 137 LYS CD . 34261 2 1153 . 1 1 110 110 LYS CE C 13 42.138 0.300 . . . . . . A 137 LYS CE . 34261 2 1154 . 1 1 110 110 LYS N N 15 121.895 0.300 . . . . . . A 137 LYS N . 34261 2 1155 . 1 1 111 111 GLY H H 1 8.213 0.020 . . . . . . A 138 GLY H . 34261 2 1156 . 1 1 111 111 GLY HA2 H 1 4.134 0.020 . . . . . . A 138 GLY HA2 . 34261 2 1157 . 1 1 111 111 GLY HA3 H 1 4.000 0.020 . . . . . . A 138 GLY HA3 . 34261 2 1158 . 1 1 111 111 GLY CA C 13 45.608 0.300 . . . . . . A 138 GLY CA . 34261 2 1159 . 1 1 111 111 GLY N N 15 107.898 0.300 . . . . . . A 138 GLY N . 34261 2 1160 . 1 1 112 112 ASP HA H 1 4.697 0.020 . . . . . . A 139 ASP HA . 34261 2 1161 . 1 1 112 112 ASP HB2 H 1 2.776 0.020 . . . . . . A 139 ASP HB2 . 34261 2 1162 . 1 1 112 112 ASP HB3 H 1 2.622 0.020 . . . . . . A 139 ASP HB3 . 34261 2 1163 . 1 1 112 112 ASP C C 13 176.304 0.300 . . . . . . A 139 ASP C . 34261 2 1164 . 1 1 112 112 ASP CA C 13 56.916 0.300 . . . . . . A 139 ASP CA . 34261 2 1165 . 1 1 112 112 ASP CB C 13 41.660 0.300 . . . . . . A 139 ASP CB . 34261 2 1166 . 1 1 113 113 LYS H H 1 7.606 0.020 . . . . . . A 140 LYS H . 34261 2 1167 . 1 1 113 113 LYS HA H 1 5.229 0.020 . . . . . . A 140 LYS HA . 34261 2 1168 . 1 1 113 113 LYS HB2 H 1 1.562 0.020 . . . . . . A 140 LYS HB2 . 34261 2 1169 . 1 1 113 113 LYS HB3 H 1 1.562 0.020 . . . . . . A 140 LYS HB3 . 34261 2 1170 . 1 1 113 113 LYS HG2 H 1 1.214 0.020 . . . . . . A 140 LYS HG2 . 34261 2 1171 . 1 1 113 113 LYS HG3 H 1 1.089 0.020 . . . . . . A 140 LYS HG3 . 34261 2 1172 . 1 1 113 113 LYS HD2 H 1 1.451 0.020 . . . . . . A 140 LYS HD2 . 34261 2 1173 . 1 1 113 113 LYS HD3 H 1 1.451 0.020 . . . . . . A 140 LYS HD3 . 34261 2 1174 . 1 1 113 113 LYS HE2 H 1 2.696 0.020 . . . . . . A 140 LYS HE2 . 34261 2 1175 . 1 1 113 113 LYS HE3 H 1 2.696 0.020 . . . . . . A 140 LYS HE3 . 34261 2 1176 . 1 1 113 113 LYS C C 13 174.991 0.300 . . . . . . A 140 LYS C . 34261 2 1177 . 1 1 113 113 LYS CA C 13 55.492 0.300 . . . . . . A 140 LYS CA . 34261 2 1178 . 1 1 113 113 LYS CB C 13 35.198 0.300 . . . . . . A 140 LYS CB . 34261 2 1179 . 1 1 113 113 LYS CG C 13 24.712 0.300 . . . . . . A 140 LYS CG . 34261 2 1180 . 1 1 113 113 LYS CD C 13 29.501 0.300 . . . . . . A 140 LYS CD . 34261 2 1181 . 1 1 113 113 LYS CE C 13 41.832 0.300 . . . . . . A 140 LYS CE . 34261 2 1182 . 1 1 113 113 LYS N N 15 117.724 0.300 . . . . . . A 140 LYS N . 34261 2 1183 . 1 1 114 114 ILE H H 1 9.133 0.020 . . . . . . A 141 ILE H . 34261 2 1184 . 1 1 114 114 ILE HA H 1 4.428 0.020 . . . . . . A 141 ILE HA . 34261 2 1185 . 1 1 114 114 ILE HB H 1 1.421 0.020 . . . . . . A 141 ILE HB . 34261 2 1186 . 1 1 114 114 ILE HG12 H 1 1.214 0.020 . . . . . . A 141 ILE HG12 . 34261 2 1187 . 1 1 114 114 ILE HG13 H 1 0.768 0.020 . . . . . . A 141 ILE HG13 . 34261 2 1188 . 1 1 114 114 ILE HG21 H 1 0.683 0.020 . . . . . . A 141 ILE HG21 . 34261 2 1189 . 1 1 114 114 ILE HG22 H 1 0.683 0.020 . . . . . . A 141 ILE HG22 . 34261 2 1190 . 1 1 114 114 ILE HG23 H 1 0.683 0.020 . . . . . . A 141 ILE HG23 . 34261 2 1191 . 1 1 114 114 ILE HD11 H 1 0.458 0.020 . . . . . . A 141 ILE HD11 . 34261 2 1192 . 1 1 114 114 ILE HD12 H 1 0.458 0.020 . . . . . . A 141 ILE HD12 . 34261 2 1193 . 1 1 114 114 ILE HD13 H 1 0.458 0.020 . . . . . . A 141 ILE HD13 . 34261 2 1194 . 1 1 114 114 ILE C C 13 174.061 0.300 . . . . . . A 141 ILE C . 34261 2 1195 . 1 1 114 114 ILE CA C 13 60.505 0.300 . . . . . . A 141 ILE CA . 34261 2 1196 . 1 1 114 114 ILE CB C 13 43.365 0.300 . . . . . . A 141 ILE CB . 34261 2 1197 . 1 1 114 114 ILE CG1 C 13 26.750 0.300 . . . . . . A 141 ILE CG1 . 34261 2 1198 . 1 1 114 114 ILE CG2 C 13 17.462 0.300 . . . . . . A 141 ILE CG2 . 34261 2 1199 . 1 1 114 114 ILE CD1 C 13 14.902 0.300 . . . . . . A 141 ILE CD1 . 34261 2 1200 . 1 1 114 114 ILE N N 15 126.060 0.300 . . . . . . A 141 ILE N . 34261 2 1201 . 1 1 115 115 THR H H 1 8.728 0.020 . . . . . . A 142 THR H . 34261 2 1202 . 1 1 115 115 THR HA H 1 4.904 0.020 . . . . . . A 142 THR HA . 34261 2 1203 . 1 1 115 115 THR HB H 1 3.871 0.020 . . . . . . A 142 THR HB . 34261 2 1204 . 1 1 115 115 THR HG21 H 1 0.830 0.020 . . . . . . A 142 THR HG21 . 34261 2 1205 . 1 1 115 115 THR HG22 H 1 0.830 0.020 . . . . . . A 142 THR HG22 . 34261 2 1206 . 1 1 115 115 THR HG23 H 1 0.830 0.020 . . . . . . A 142 THR HG23 . 34261 2 1207 . 1 1 115 115 THR C C 13 172.729 0.300 . . . . . . A 142 THR C . 34261 2 1208 . 1 1 115 115 THR CA C 13 61.971 0.300 . . . . . . A 142 THR CA . 34261 2 1209 . 1 1 115 115 THR CB C 13 69.700 0.300 . . . . . . A 142 THR CB . 34261 2 1210 . 1 1 115 115 THR N N 15 121.458 0.300 . . . . . . A 142 THR N . 34261 2 1211 . 1 1 116 116 TYR H H 1 9.251 0.020 . . . . . . A 143 TYR H . 34261 2 1212 . 1 1 116 116 TYR HA H 1 4.721 0.020 . . . . . . A 143 TYR HA . 34261 2 1213 . 1 1 116 116 TYR HB2 H 1 2.785 0.020 . . . . . . A 143 TYR HB2 . 34261 2 1214 . 1 1 116 116 TYR HB3 H 1 2.613 0.020 . . . . . . A 143 TYR HB3 . 34261 2 1215 . 1 1 116 116 TYR HD1 H 1 6.452 0.020 . . . . . . A 143 TYR HD1 . 34261 2 1216 . 1 1 116 116 TYR HD2 H 1 6.452 0.020 . . . . . . A 143 TYR HD2 . 34261 2 1217 . 1 1 116 116 TYR HE1 H 1 6.672 0.020 . . . . . . A 143 TYR HE1 . 34261 2 1218 . 1 1 116 116 TYR HE2 H 1 6.672 0.020 . . . . . . A 143 TYR HE2 . 34261 2 1219 . 1 1 116 116 TYR CA C 13 56.828 0.300 . . . . . . A 143 TYR CA . 34261 2 1220 . 1 1 116 116 TYR CB C 13 41.273 0.300 . . . . . . A 143 TYR CB . 34261 2 1221 . 1 1 116 116 TYR CD1 C 13 132.266 0.300 . . . . . . A 143 TYR CD1 . 34261 2 1222 . 1 1 116 116 TYR N N 15 126.922 0.300 . . . . . . A 143 TYR N . 34261 2 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 34261 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 14 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details '70 ms NOESy on labeled LptA, 1.2 equiv. unlabelled Thanatin' _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 2 1.569 2.003 31.707 4 U 6.919E+04 0.000E+00 a 0 0 0 0 3 2.983 5.542 56.110 3 U 4.728E+04 0.000E+00 a 0 3465 3466 2747 #QU 0.696 #SUP 0.70 4 9.140 5.542 56.055 3 U 4.687E+04 0.000E+00 a 0 2373 3466 2747 #QU 0.985 #SUP 0.98 5 -0.200 0.391 14.458 3 U 7.657E+04 0.000E+00 a 0 3242 3248 3244 #QU 0.930 #SUP 0.93 6 1.497 0.393 14.407 3 U 5.129E+04 0.000E+00 a 0 3250 3248 3244 #QU 0.965 #SUP 0.96 7 1.013 0.391 14.452 3 U 6.742E+04 0.000E+00 a 0 3338 3248 3244 #QU 0.887 #SUP 0.89 8 0.739 0.391 14.388 3 U 2.391E+05 0.000E+00 a 0 3249 3248 3244 #VC 0.28470 #QU 0.681 #SUP 0.94 3374 3248 3244 #VC 0.36828 #QU 0.251 #SUP 0.94 4311 3248 3244 #VC 0.34702 #QU 0.747 #SUP 0.94 9 4.684 2.777 41.549 3 U 7.681E+04 0.000E+00 a 0 2756 3500 2444 #VC 0.36870 #QU 0.823 #SUP 1.00 3676 3674 3675 #VC 0.42689 #QU 0.953 #SUP 1.00 3541 3564 2510 #VC 0.20441 #QU 0.456 #SUP 1.00 10 1.466 2.678 41.763 3 U 1.507E+05 0.000E+00 a 0 3638 3529 3524 #QU 0.790 #SUP 0.79 11 1.169 2.678 41.693 3 U 1.228E+05 0.000E+00 a 0 3310 3309 3306 #QU 0.743 #SUP 0.74 12 0.780 2.678 41.697 3 U 9.558E+04 0.000E+00 a 0 3237 3309 3306 #QU 0.670 #SUP 0.67 15 2.213 0.685 21.417 4 U 4.305E+04 0.000E+00 a 0 0 0 0 16 2.082 0.687 21.357 4 U 4.674E+04 0.000E+00 a 0 0 0 0 19 1.642 0.691 21.386 3 U 1.161E+05 0.000E+00 a 0 3396 3435 3439 #VC 0.46688 #QU 0.553 #SUP 0.98 3437 3435 3439 #VC 0.53312 #QU 0.956 #SUP 0.98 20 1.483 0.761 21.256 4 U 9.970E+04 0.000E+00 a 0 0 0 0 21 9.669 0.759 21.264 3 U 4.808E+04 0.000E+00 a 0 1498 3470 3472 #QU 0.524 #SUP 0.52 22 4.723 0.758 21.473 3 U 6.726E+04 0.000E+00 a 0 3151 3470 3472 #QU 0.897 #SUP 0.90 23 3.748 4.820 52.211 3 U 7.061E+04 0.000E+00 a 0 3207 3408 2451 #QU 0.998 #SUP 1.00 24 1.708 4.810 52.262 4 U 3.931E+04 0.000E+00 a 0 0 0 0 25 1.495 4.846 52.384 3 U 3.851E+04 0.000E+00 a 0 2970 3153 2527 #VC 0.60789 #QU 0.824 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4.582E+04 0.000E+00 a 0 2970 3138 2481 #VC 0.37114 #QU 0.625 #SUP 0.98 3217 3138 2481 #VC 0.35093 #QU 0.825 #SUP 0.98 3218 3138 2481 #VC 0.27793 #QU 0.621 #SUP 0.98 893 8.939 4.904 55.323 3 U 4.975E+04 0.000E+00 a 0 1520 3138 2481 #QU 0.966 #SUP 0.97 897 2.085 3.705 50.454 3 U 5.202E+04 0.000E+00 a 0 3196 3229 3224 #VC 0.58242 #QU 0.659 #SUP 0.86 3226 3229 3224 #VC 0.41758 #QU 0.576 #SUP 0.86 898 4.554 3.679 50.359 3 U 3.416E+04 0.000E+00 a 0 3199 3229 3224 #QU 0.886 #SUP 0.89 910 9.149 0.653 16.063 3 U 3.357E+04 0.000E+00 a 0 570 3299 3301 #QU 0.904 #SUP 0.90 912 1.517 1.082 24.867 4 U 5.959E+04 0.000E+00 a 0 0 0 0 914 0.838 5.104 61.261 3 U 4.125E+04 0.000E+00 a 0 3339 3101 2488 #QU 0.888 #SUP 0.89 935 1.714 1.145 22.952 4 U 4.678E+04 0.000E+00 a 0 0 0 0 #QU 0.001 956 1.251 0.816 25.689 4 U 3.609E+04 0.000E+00 a 0 0 0 0 958 1.722 0.759 28.491 3 U 3.979E+04 0.000E+00 a 0 3200 3588 3230 #VC 0.50063 #QU 0.992 #SUP 1.00 3589 3588 3230 #VC 0.49937 #QU 0.989 #SUP 1.00 959 2.704 0.889 13.632 1 U 1.585E+04 0.000E+00 a 0 3191 3304 3302 960 2.933 0.895 13.658 1 U 9.176E+03 0.000E+00 a 0 3190 3304 3302 961 8.198 0.891 13.596 3 U 1.413E+04 0.000E+00 a 0 549 3304 3302 #QU 0.984 #SUP 0.98 962 8.556 0.891 13.682 3 U 1.474E+04 0.000E+00 a 0 511 3304 3302 #QU 0.933 #SUP 0.93 963 4.464 0.885 13.644 3 U 1.106E+04 0.000E+00 a 0 3144 3304 3302 #QU 0.815 #SUP 0.82 964 4.912 0.736 13.611 3 U 1.572E+04 0.000E+00 a 0 3252 3374 3373 #QU 0.266 #SUP 0.27 965 4.459 0.723 13.635 4 U 1.524E+04 0.000E+00 a 0 0 0 0 966 5.167 0.730 12.906 3 U 1.548E+04 0.000E+00 a 0 3145 3319 3317 #QU 0.956 #SUP 0.96 967 7.179 0.728 13.786 3 U 1.116E+04 0.000E+00 a 0 2179 3374 3373 #QU 0.286 #SUP 0.29 968 8.631 0.739 13.788 3 U 2.074E+04 0.000E+00 a 0 899 3374 3373 #VC 0.57874 #QU 0.895 #SUP 0.96 1697 3512 3511 #VC 0.42126 #QU 0.646 #SUP 0.96 969 6.737 0.392 14.496 3 U 2.245E+04 0.000E+00 a 0 3646 3248 3244 #QU 0.842 #SUP 0.84 970 6.355 0.394 14.505 3 U 9.129E+03 0.000E+00 a 0 3708 3248 3244 #QU 0.909 #SUP 0.91 971 6.228 0.605 14.620 3 U 1.136E+04 0.000E+00 a 0 3705 3202 3232 #QU 0.561 #SUP 0.56 972 6.459 0.605 14.623 3 U 1.755E+04 0.000E+00 a 0 3577 3202 3232 #QU 0.338 #SUP 0.34 973 6.770 0.741 14.493 4 U 1.872E+04 0.000E+00 a 0 0 0 0 974 8.591 0.461 15.100 3 U 1.346E+04 0.000E+00 a 0 1564 3535 3536 #VC 0.55028 #QU 0.366 #SUP 0.58 1697 3535 3536 #VC 0.44972 #QU 0.338 #SUP 0.58 975 8.993 0.399 14.775 3 U 7.897E+03 0.000E+00 a 0 867 3248 3244 #VC 0.28985 #QU 0.496 #SUP 0.92 4013 3248 3244 #VC 0.31931 #QU 0.546 #SUP 0.92 4079 3248 3244 #VC 0.39085 #QU 0.669 #SUP 0.92 976 8.642 -0.215 16.073 3 U 3.220E+04 0.000E+00 a 0 166 3242 3243 #QU 0.954 #SUP 0.95 977 8.993 -0.214 15.960 3 U 1.431E+04 0.000E+00 a 0 867 3242 3243 #VC 0.44254 #QU 0.747 #SUP 0.99 4079 3242 3243 #VC 0.55746 #QU 0.941 #SUP 0.99 978 7.128 -0.221 16.151 3 U 1.167E+04 0.000E+00 a 0 3547 3242 3243 #QU 0.836 #SUP 0.84 979 8.547 0.653 16.132 3 U 1.220E+04 0.000E+00 a 0 511 3299 3301 #QU 0.947 #SUP 0.95 980 8.196 0.651 16.112 3 U 1.093E+04 0.000E+00 a 0 549 3299 3301 #QU 0.947 #SUP 0.95 981 1.507 -0.215 16.124 3 U 2.013E+04 0.000E+00 a 0 3250 3242 3243 #QU 0.941 #SUP 0.94 982 1.966 -0.213 16.099 3 U 1.092E+04 0.000E+00 a 0 3284 3242 3243 #VC 0.48649 #QU 0.865 #SUP 0.97 3328 3242 3243 #VC 0.51351 #QU 0.763 #SUP 0.97 983 1.974 0.007 22.465 3 U 1.474E+04 0.000E+00 a 0 3592 3265 3267 #QU 0.237 #SUP 0.24 984 2.108 0.015 22.487 3 U 3.038E+04 0.000E+00 a 0 3713 3265 3267 #VC 0.50959 #QU 0.497 #SUP 0.73 3337 3265 3267 #VC 0.49041 #QU 0.468 #SUP 0.73 985 8.290 0.015 22.521 3 U 2.964E+04 0.000E+00 a 0 2379 3265 3267 #QU 0.810 #SUP 0.81 986 8.459 0.016 22.653 3 U 1.071E+04 0.000E+00 a 0 2144 3265 3267 #VC 0.61343 #QU 0.798 #SUP 0.87 2385 3265 3267 #VC 0.38657 #QU 0.342 #SUP 0.87 987 8.782 0.021 22.459 3 U 1.055E+04 0.000E+00 a 0 2671 3265 3267 #QU 0.934 #SUP 0.93 988 6.472 0.439 25.890 4 U 1.931E+04 0.000E+00 a 0 0 0 0 989 6.628 0.443 25.636 3 U 1.375E+04 0.000E+00 a 0 3569 3480 3483 #QU 0.404 #SUP 0.40 990 7.188 1.217 27.165 4 U 1.541E+04 0.000E+00 a 0 0 0 0 991 4.591 3.989 63.585 3 U 3.141E+04 0.000E+00 a 0 2757 2755 2539 #QU 0.752 #SUP 0.75 992 6.226 3.987 63.765 1 U 1.332E+04 0.000E+00 a 0 3705 2755 2539 994 2.757 1.145 23.139 4 U 1.968E+04 0.000E+00 a 0 0 0 0 995 2.946 1.136 23.055 3 U 1.707E+04 0.000E+00 a 0 3190 3192 3554 #QU 0.623 #SUP 0.62 997 0.746 1.131 40.963 3 U 1.212E+04 0.000E+00 a 0 3249 3251 3246 #VC 0.18305 #QU 0.504 #SUP 0.96 3286 3251 3246 #VC 0.28764 #QU 0.707 #SUP 0.96 3288 3251 3246 #VC 0.32185 #QU 0.443 #SUP 0.96 4311 3251 3246 #VC 0.20746 #QU 0.569 #SUP 0.96 1000 0.418 1.138 40.912 3 U 1.065E+04 0.000E+00 a 0 3248 3251 3246 #QU 0.893 #SUP 0.89 1004 -0.191 1.124 40.784 3 U 1.767E+04 0.000E+00 a 0 3242 3251 3246 #QU 0.887 #SUP 0.89 1007 2.504 1.117 40.883 3 U 9.309E+03 0.000E+00 a 0 4179 3251 3246 #QU 0.750 #SUP 0.75 1008 5.791 1.129 40.916 3 U 1.092E+04 0.000E+00 a 0 4015 3251 3246 #QU 0.793 #SUP 0.79 1009 8.976 1.138 40.916 3 U 1.040E+04 0.000E+00 a 0 867 3251 3246 #VC 0.56065 #QU 0.911 #SUP 0.97 4079 3251 3246 #VC 0.43935 #QU 0.713 #SUP 0.97 ; 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 . . . 4.7 . . 34261 1 1 . . H 1 C . . 13.6 ppm . . . 4.7 . . 34261 1 2 . . C 13 H-aliphatic . . 70 ppm . . . 39 . . 34261 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 34261 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 13 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details '70ms 13C NOESY of labled LptA plus unlab. Thanatin' _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 2 2.602 6.842 133.513 3 U 7.015E+04 0.000E+00 a 0 3393 3573 3574 #QU 0.780 #SUP 0.78 4 1.865 6.857 132.936 3 U 3.832E+04 0.000E+00 a 0 3513 3573 3574 #QU 0.434 #SUP 0.43 6 1.712 6.840 133.128 3 U 1.112E+05 0.000E+00 a 0 3394 3573 3574 #QU 0.963 #SUP 0.96 7 1.454 6.836 133.279 3 U 6.143E+04 0.000E+00 a 0 3515 3573 3574 #QU 0.848 #SUP 0.85 9 5.229 6.827 133.227 3 U 2.592E+04 0.000E+00 a 0 3102 3573 3574 #QU 0.760 #SUP 0.76 11 5.056 6.838 133.154 3 U 3.515E+04 0.000E+00 a 0 3122 3573 3574 #QU 0.590 #SUP 0.59 14 4.854 6.838 133.073 3 U 3.232E+04 0.000E+00 a 0 3445 3573 3574 #QU 0.520 #SUP 0.52 15 4.632 6.453 117.424 4 U 3.604E+04 0.000E+00 a 0 0 0 0 17 4.334 6.458 117.282 4 U 3.765E+04 0.000E+00 a 0 0 0 0 19 0.912 6.451 117.501 4 U 3.938E+04 0.000E+00 a 0 0 0 0 #QU 0.002 20 0.895 6.464 117.085 4 U 3.303E+04 0.000E+00 a 0 0 0 0 #QU 0.002 22 0.746 6.454 116.978 3 U 9.657E+04 0.000E+00 a 0 3588 3577 3578 #VC 0.62896 #QU 0.432 #SUP 0.67 3374 3577 3578 #VC 0.37104 #QU 0.424 #SUP 0.67 23 0.363 6.456 117.032 4 U 2.774E+04 0.000E+00 a 0 0 0 0 28 6.746 6.460 117.410 3 U 2.916E+05 0.000E+00 a 0 3571 3577 3578 #QU 0.785 #SUP 0.78 29 3.229 6.762 130.482 3 U 3.501E+04 0.000E+00 a 0 3184 3571 3572 #QU 0.975 #SUP 0.98 30 2.614 6.766 130.576 3 U 3.427E+04 0.000E+00 a 0 3185 3571 3572 #QU 0.916 #SUP 0.92 32 2.602 6.751 130.223 3 U 3.414E+04 0.000E+00 a 0 3185 3571 3572 #QU 0.921 #SUP 0.92 33 1.887 6.761 130.462 3 U 2.686E+04 0.000E+00 a 0 3367 3571 3572 #QU 0.716 #SUP 0.72 35 0.760 6.770 130.312 3 U 1.065E+05 0.000E+00 a 0 3374 3571 3572 #QU 0.650 #SUP 0.65 36 0.368 6.777 130.545 3 U 4.646E+04 0.000E+00 a 0 3248 3646 3647 #QU 0.287 #SUP 0.29 37 0.362 6.768 130.259 3 U 4.466E+04 0.000E+00 a 0 3467 3571 3572 #QU 0.911 #SUP 0.91 38 6.467 6.770 130.416 3 U 2.282E+05 0.000E+00 a 0 3577 3571 3572 #QU 0.885 #SUP 0.89 39 5.634 6.763 130.311 4 U 5.635E+04 0.000E+00 a 0 0 0 0 42 5.607 6.760 130.571 3 U 6.047E+04 0.000E+00 a 0 3108 3571 3572 #QU 0.858 #SUP 0.86 45 8.491 6.766 130.341 4 U 4.032E+04 0.000E+00 a 0 0 0 0 #QU 0.001 46 8.372 6.785 130.139 4 U 3.339E+04 0.000E+00 a 0 0 0 0 47 8.324 6.768 130.640 4 U 3.940E+04 0.000E+00 a 0 0 0 0 48 2.604 7.460 138.253 3 U 4.739E+04 0.000E+00 a 0 3393 3640 3641 #QU 0.610 #SUP 0.61 49 1.731 7.463 138.046 3 U 5.377E+04 0.000E+00 a 0 3394 3640 3641 #QU 0.393 #SUP 0.39 50 6.886 7.459 138.138 4 U 3.930E+04 0.000E+00 a 0 0 0 0 53 2.322 6.455 132.331 4 U 6.913E+04 0.000E+00 a 0 0 0 0 56 0.897 6.443 132.419 4 U 3.600E+04 0.000E+00 a 0 0 0 0 58 0.909 6.455 131.989 4 U 3.593E+04 0.000E+00 a 0 0 0 0 59 0.712 6.450 132.457 4 U 3.241E+04 0.000E+00 a 0 0 0 0 61 0.389 6.458 132.335 4 U 6.610E+04 0.000E+00 a 0 0 0 0 64 4.793 6.478 132.512 4 U 3.270E+04 0.000E+00 a 0 0 0 0 65 4.755 6.446 132.401 3 U 5.077E+04 0.000E+00 a 0 3541 3566 3567 #QU 0.636 #SUP 0.64 66 4.750 6.458 132.260 3 U 4.779E+04 0.000E+00 a 0 3541 3566 3567 #QU 0.769 #SUP 0.77 69 4.072 7.106 133.896 3 U 2.751E+04 0.000E+00 a 0 3134 3579 3580 #QU 0.255 #SUP 0.25 70 3.336 7.126 133.797 3 U 6.849E+04 0.000E+00 a 0 3375 3583 3584 #QU 0.967 #SUP 0.97 73 2.935 7.125 133.510 3 U 1.387E+05 0.000E+00 a 0 3175 3547 3649 #VC 0.52981 #QU 0.764 #SUP 0.92 3376 3583 3584 #VC 0.47019 #QU 0.678 #SUP 0.92 74 2.722 7.107 133.544 4 U 8.113E+04 0.000E+00 a 0 0 0 0 77 2.263 7.118 133.892 4 U 6.612E+04 0.000E+00 a 0 0 0 0 86 1.968 7.121 133.797 3 U 5.680E+04 0.000E+00 a 0 3328 3547 3649 #QU 0.630 #SUP 0.63 89 1.786 7.132 133.900 3 U 4.464E+04 0.000E+00 a 0 3322 3583 3584 #QU 0.321 #SUP 0.32 91 1.761 7.124 133.482 3 U 3.889E+04 0.000E+00 a 0 3322 3583 3584 #QU 0.383 #SUP 0.38 93 1.503 7.120 133.699 4 U 8.593E+04 0.000E+00 a 0 0 0 0 95 1.132 7.124 133.490 4 U 6.355E+04 0.000E+00 a 0 0 0 0 96 6.670 7.122 133.699 4 U 4.575E+05 0.000E+00 a 0 0 0 0 97 5.573 7.137 133.466 3 U 3.577E+04 0.000E+00 a 0 3118 3583 3584 #QU 0.609 #SUP 0.61 99 5.538 7.126 133.835 3 U 4.699E+04 0.000E+00 a 0 3118 3583 3584 #QU 0.927 #SUP 0.93 103 5.410 7.108 133.529 3 U 3.339E+04 0.000E+00 a 0 2971 3583 3584 #QU 0.291 #SUP 0.29 104 5.058 7.117 133.797 4 U 3.505E+04 0.000E+00 a 0 0 0 0 105 5.032 7.131 133.473 3 U 3.215E+04 0.000E+00 a 0 3717 3547 3649 #VC 0.49435 #QU 0.485 #SUP 0.72 3130 3547 3649 #VC 0.50565 #QU 0.450 #SUP 0.72 107 9.249 7.113 133.729 4 U 4.596E+04 0.000E+00 a 0 0 0 0 109 9.121 7.124 133.736 4 U 4.234E+04 0.000E+00 a 0 0 0 0 113 7.726 7.119 133.617 4 U 2.927E+04 0.000E+00 a 0 0 0 0 115 7.595 7.126 133.593 4 U 3.199E+04 0.000E+00 a 0 0 0 0 122 2.823 7.600 137.750 4 U 2.447E+04 0.000E+00 a 0 0 0 0 123 1.981 7.605 137.765 4 U 6.250E+04 0.000E+00 a 0 0 0 0 124 1.789 7.606 137.708 4 U 8.028E+04 0.000E+00 a 0 0 0 0 125 0.728 7.606 137.749 3 U 9.071E+04 0.000E+00 a 0 4307 3643 3644 #VC 0.39834 #QU 0.293 #SUP 0.51 4056 3643 3644 #VC 0.60166 #QU 0.314 #SUP 0.51 126 3.077 6.611 130.178 3 U 2.886E+04 0.000E+00 a 0 3176 3569 3570 #QU 0.958 #SUP 0.96 128 2.208 6.607 130.249 3 U 4.055E+04 0.000E+00 a 0 3177 3569 3570 #QU 0.946 #SUP 0.95 130 1.597 6.600 130.170 3 U 2.813E+04 0.000E+00 a 0 3437 3569 3570 #QU 0.381 #SUP 0.38 131 0.749 6.612 130.202 3 U 4.059E+04 0.000E+00 a 0 3319 3569 3570 #QU 0.648 #SUP 0.65 132 0.389 6.601 130.324 3 U 3.997E+04 0.000E+00 a 0 3481 3569 3570 #QU 0.329 #SUP 0.33 134 0.358 6.613 129.848 3 U 3.087E+04 0.000E+00 a 0 3467 3569 3570 #VC 0.23125 #QU 0.234 #SUP 0.72 3481 3569 3570 #VC 0.76875 #QU 0.630 #SUP 0.72 135 2.930 6.655 117.769 3 U 4.220E+04 0.000E+00 a 0 3516 3575 3576 #QU 0.729 #SUP 0.73 138 2.664 6.659 117.790 4 U 7.604E+04 0.000E+00 a 0 0 0 0 139 2.479 6.646 117.596 4 U 8.307E+04 0.000E+00 a 0 0 0 0 141 2.313 6.659 117.794 4 U 7.904E+04 0.000E+00 a 0 0 0 0 144 2.049 6.659 117.767 4 U 1.322E+05 0.000E+00 a 0 0 0 0 146 1.731 6.652 117.418 3 U 5.291E+04 0.000E+00 a 0 3394 3575 3576 #QU 0.671 #SUP 0.67 147 1.452 6.661 117.743 3 U 7.749E+04 0.000E+00 a 0 3515 3575 3576 #QU 0.842 #SUP 0.84 148 0.896 6.662 117.744 4 U 4.570E+04 0.000E+00 a 0 0 0 0 150 0.749 6.694 117.800 4 U 3.291E+04 0.000E+00 a 0 0 0 0 153 0.484 6.681 117.669 4 U 3.039E+04 0.000E+00 a 0 0 0 0 157 4.826 6.662 117.762 4 U 4.112E+04 0.000E+00 a 0 0 0 0 158 7.120 6.660 117.747 4 U 5.694E+05 0.000E+00 a 0 0 0 0 159 1.655 7.605 137.765 3 U 4.757E+04 0.000E+00 a 0 4054 3643 3644 #QU 0.631 #SUP 0.63 ; 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 . . . 4.7 . . 34261 2 2 . . C 13 C-aromatic . . 40 ppm . . . 120 . . 34261 2 3 . . H 1 H-aromatic . . 13.6 ppm . . . 4.7 . . 34261 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 34261 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 28 _Spectral_peak_list.Experiment_name '13C,15N filtered, 13C edited (aro.) 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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _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 6.510 6.843 133.069 4 U 5.405E+03 0.000E+00 a 0 0 0 0 9 4.638 6.769 130.353 4 U 6.750E+03 0.000E+00 a 0 0 0 0 10 2.783 6.798 130.533 4 U 5.042E+03 0.000E+00 a 0 0 0 0 15 6.792 7.120 133.787 3 U 5.258E+03 0.000E+00 a 0 3646 3547 3649 #QU 0.547 #SUP 0.55 18 5.286 7.110 133.717 4 U 4.444E+03 0.000E+00 a 0 0 0 0 #QU 0.003 20 2.544 6.731 130.687 4 U 5.445E+03 0.000E+00 a 0 0 0 0 21 6.534 7.121 133.388 4 U 5.447E+03 0.000E+00 a 0 0 0 0 22 3.995 7.615 137.796 4 U 4.686E+03 0.000E+00 a 0 0 0 0 23 1.702 7.602 137.657 3 U 8.054E+03 0.000E+00 a 0 4054 3643 3644 #QU 0.488 #SUP 0.49 24 0.725 7.610 137.828 3 U 1.472E+04 0.000E+00 a 0 4056 3643 3644 #QU 0.277 #SUP 0.28 25 7.293 7.604 137.855 4 U 5.461E+03 0.000E+00 a 0 0 0 0 33 2.898 6.337 129.040 3 U 3.664E+03 0.000E+00 a 0 4017 3708 3709 #QU 0.889 #SUP 0.89 34 6.899 6.344 129.340 3 U 5.308E+03 0.000E+00 a 0 4016 3708 3709 #QU 0.787 #SUP 0.79 ; 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 . . . 4.7 . . 34261 3 2 . . C 13 C-aromatic . . 40 ppm . . . 120 . . 34261 3 3 . . H 1 H-aromatic . . 13.6 ppm . . . 4.7 . . 34261 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 34261 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 17 _Spectral_peak_list.Experiment_name '13C,15N filtered, 13C edited (aliph.) 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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _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 445 2.898 0.842 21.067 3 U 4.078E+03 0.000E+00 a 0 3175 3339 3340 #QU 0.434 #SUP 0.43 448 1.940 0.846 21.039 4 U 6.398E+04 0.000E+00 a 0 0 0 0 454 7.290 0.864 21.248 4 U 3.994E+03 0.000E+00 a 0 0 0 0 473 1.947 1.020 22.319 4 U 1.751E+04 0.000E+00 a 0 0 0 0 476 6.883 1.022 22.402 3 U 9.227E+03 0.000E+00 a 0 4016 3338 3341 #QU 0.853 #SUP 0.85 482 1.390 1.907 36.655 4 U 2.418E+04 0.000E+00 a 0 0 0 0 483 0.693 1.965 37.073 3 U 6.857E+03 0.000E+00 a 0 3286 3328 2496 #QU 0.309 #SUP 0.31 484 0.694 1.927 37.037 4 U 5.459E+03 0.000E+00 a 0 0 0 0 486 3.838 1.916 36.721 4 U 2.164E+04 0.000E+00 a 0 0 0 0 577 0.729 1.485 28.461 3 U 1.766E+04 0.000E+00 a 0 3249 3250 3245 #VC 0.36106 #QU 0.815 #SUP 0.97 3368 3369 3371 #VC 0.13662 #QU 0.308 #SUP 0.97 3374 3369 3371 #VC 0.14198 #QU 0.320 #SUP 0.97 4311 3250 3245 #VC 0.36034 #QU 0.641 #SUP 0.97 599 0.855 0.469 25.969 4 U 1.011E+04 0.000E+00 a 0 0 0 0 604 6.313 0.912 22.267 4 U 6.940E+03 0.000E+00 a 0 0 0 0 613 1.765 2.441 33.989 4 U 5.640E+03 0.000E+00 a 0 0 0 0 629 2.353 0.983 21.006 4 U 4.755E+03 0.000E+00 a 0 0 0 0 631 6.259 0.941 21.118 4 U 6.457E+03 0.000E+00 a 0 0 0 0 656 4.003 0.850 24.744 4 U 6.116E+03 0.000E+00 a 0 0 0 0 658 2.604 0.855 24.733 4 U 4.465E+03 0.000E+00 a 0 0 0 0 #QU 0.190 659 6.578 0.860 24.757 3 U 1.854E+04 0.000E+00 a 0 4191 3617 3615 #QU 0.681 #SUP 0.68 702 1.675 2.952 42.495 3 U 9.877E+03 0.000E+00 a 0 3517 3516 3518 #VC 0.22394 #QU 0.712 #SUP 0.99 4351 4346 4323 #VC 0.19901 #QU 0.633 #SUP 0.99 4200 4345 4344 #VC 0.24556 #QU 0.781 #SUP 0.99 4350 4345 4344 #VC 0.17021 #QU 0.541 #SUP 0.99 4035 4348 4347 #VC 0.16129 #QU 0.513 #SUP 0.99 715 1.691 0.684 17.567 3 U 1.454E+04 0.000E+00 a 0 3200 3201 3231 #VC 0.48917 #QU 0.729 #SUP 0.94 3589 3201 3231 #VC 0.51083 #QU 0.761 #SUP 0.94 716 1.303 0.688 17.440 4 U 5.292E+03 0.000E+00 a 0 0 0 0 717 9.283 0.683 17.562 3 U 8.532E+03 0.000E+00 a 0 107 3201 3231 #QU 0.677 #SUP 0.68 781 1.579 1.961 33.974 4 U 4.912E+03 0.000E+00 a 0 0 0 0 #QU 0.007 783 1.553 1.896 33.933 4 U 3.879E+03 0.000E+00 a 0 0 0 0 784 6.928 1.938 34.015 4 U 4.040E+03 0.000E+00 a 0 0 0 0 791 0.703 2.369 37.073 3 U 1.146E+04 0.000E+00 a 0 4311 3361 3693 #QU 0.753 #SUP 0.75 841 1.680 2.053 32.800 3 U 1.182E+04 0.000E+00 a 0 3227 3226 2986 #VC 0.57299 #QU 0.950 #SUP 0.99 4210 4209 4303 #VC 0.42701 #QU 0.708 #SUP 0.99 842 0.742 2.062 32.837 4 U 2.379E+04 0.000E+00 a 0 0 0 0 844 3.456 2.051 32.753 3 U 5.878E+03 0.000E+00 a 0 4335 4209 4303 #QU 0.525 #SUP 0.53 846 2.596 0.616 21.040 3 U 2.415E+04 0.000E+00 a 0 4102 3266 3268 #QU 0.799 #SUP 0.80 847 1.938 0.616 21.041 4 U 7.551E+04 0.000E+00 a 0 0 0 0 850 6.894 0.619 21.052 3 U 9.060E+03 0.000E+00 a 0 4016 3266 3268 #QU 0.812 #SUP 0.81 851 6.583 0.619 21.070 3 U 1.178E+04 0.000E+00 a 0 4191 3266 3268 #QU 0.902 #SUP 0.90 872 1.932 0.742 21.256 3 U 1.129E+04 0.000E+00 a 0 4046 4047 4288 #QU 0.509 #SUP 0.51 877 1.781 2.260 33.974 4 U 6.670E+03 0.000E+00 a 0 0 0 0 901 1.689 0.750 20.975 3 U 6.540E+03 0.000E+00 a 0 3212 3214 3216 #QU 0.622 #SUP 0.62 906 6.904 0.788 20.957 4 U 4.807E+03 0.000E+00 a 0 0 0 0 907 5.001 0.788 21.075 3 U 1.908E+04 0.000E+00 a 0 3717 3285 3283 #QU 0.704 #SUP 0.70 924 1.926 1.125 21.351 3 U 8.221E+03 0.000E+00 a 0 3344 3335 3343 #QU 0.640 #SUP 0.64 931 7.787 1.949 28.447 4 U 4.765E+03 0.000E+00 a 0 0 0 0 932 1.352 1.691 33.188 3 U 4.734E+03 0.000E+00 a 0 4034 4035 4257 #QU 0.228 #SUP 0.23 943 3.016 1.695 29.559 4 U 5.279E+03 0.000E+00 a 0 0 0 0 945 0.807 1.731 28.438 3 U 1.939E+04 0.000E+00 a 0 4316 3589 3230 #VC 0.62185 #QU 0.800 #SUP 0.85 4066 3589 3230 #VC 0.37815 #QU 0.268 #SUP 0.85 951 1.920 0.797 21.062 3 U 1.723E+04 0.000E+00 a 0 3284 3285 3283 #QU 0.711 #SUP 0.71 955 1.847 3.106 41.138 4 U 3.978E+03 0.000E+00 a 0 0 0 0 959 8.604 3.104 41.483 4 U 4.917E+03 0.000E+00 a 0 0 0 0 960 7.656 3.038 41.593 4 U 5.309E+03 0.000E+00 a 0 0 0 0 963 5.014 3.092 41.570 3 U 4.589E+03 0.000E+00 a 0 3717 3172 2418 #QU 0.628 #SUP 0.63 1023 0.744 1.724 39.079 3 U 2.180E+04 0.000E+00 a 0 3588 3200 2453 #VC 0.38253 #QU 0.925 #SUP 0.98 3374 3200 2453 #VC 0.12271 #QU 0.221 #SUP 0.98 4311 3200 2453 #VC 0.34215 #QU 0.587 #SUP 0.98 4311 4064 4270 #VC 0.15260 #QU 0.369 #SUP 0.98 1024 9.285 1.722 38.762 3 U 5.819E+03 0.000E+00 a 0 107 3200 2453 #VC 0.53644 #QU 0.578 #SUP 0.70 4050 3200 2453 #VC 0.46356 #QU 0.278 #SUP 0.70 1070 1.352 2.226 31.534 4 U 5.278E+03 0.000E+00 a 0 0 0 0 1130 6.291 0.922 20.486 4 U 1.146E+04 0.000E+00 a 0 0 0 0 1135 3.451 2.078 32.975 3 U 6.336E+03 0.000E+00 a 0 4335 4209 4303 #QU 0.535 #SUP 0.53 1136 6.888 2.096 33.016 4 U 1.630E+04 0.000E+00 a 0 0 0 0 1138 0.307 4.084 68.523 4 U 4.528E+03 0.000E+00 a 0 0 0 0 1143 6.573 4.175 68.427 4 U 4.349E+03 0.000E+00 a 0 0 0 0 1194 1.327 2.057 32.528 4 U 4.423E+03 0.000E+00 a 0 0 0 0 1195 4.997 2.102 32.967 4 U 9.063E+03 0.000E+00 a 0 0 0 0 1197 2.901 0.406 14.470 4 U 8.218E+03 0.000E+00 a 0 0 0 0 1198 2.529 0.416 14.490 3 U 1.012E+04 0.000E+00 a 0 4179 3248 3244 #QU 0.482 #SUP 0.48 1199 1.977 0.408 14.465 4 U 5.072E+03 0.000E+00 a 0 0 0 0 1201 1.719 0.413 14.592 3 U 8.349E+03 0.000E+00 a 0 3200 3248 3244 #VC 0.62988 #QU 0.516 #SUP 0.78 4064 3248 3244 #VC 0.37012 #QU 0.536 #SUP 0.78 1203 0.743 0.408 14.489 3 U 7.559E+04 0.000E+00 a 0 3249 3248 3244 #VC 0.45566 #QU 0.671 #SUP 0.89 4311 3248 3244 #VC 0.54434 #QU 0.661 #SUP 0.89 1205 9.042 0.409 14.649 3 U 5.978E+03 0.000E+00 a 0 4013 3248 3244 #VC 0.56204 #QU 0.559 #SUP 0.75 4079 3248 3244 #VC 0.43796 #QU 0.436 #SUP 0.75 1206 6.887 0.409 14.463 3 U 1.846E+04 0.000E+00 a 0 4016 3248 3244 #QU 0.944 #SUP 0.94 1207 6.627 0.405 14.362 3 U 4.540E+03 0.000E+00 a 0 3710 3248 3244 #QU 0.562 #SUP 0.56 1208 5.797 0.407 14.566 3 U 1.133E+04 0.000E+00 a 0 4015 3248 3244 #QU 0.732 #SUP 0.73 1210 0.693 2.167 28.191 3 U 8.984E+03 0.000E+00 a 0 4314 3360 2717 #QU 0.222 #SUP 0.22 1223 3.405 2.145 33.062 4 U 3.962E+03 0.000E+00 a 0 0 0 0 1224 6.572 2.102 33.085 3 U 1.739E+04 0.000E+00 a 0 4191 3337 2487 #QU 0.610 #SUP 0.61 1225 5.017 2.146 32.990 4 U 6.160E+03 0.000E+00 a 0 0 0 0 1272 1.713 0.777 17.784 4 U 7.898E+03 0.000E+00 a 0 0 0 0 1273 1.523 0.776 17.944 4 U 2.154E+04 0.000E+00 a 0 0 0 0 1392 0.741 1.671 32.694 3 U 2.424E+04 0.000E+00 a 0 4047 3227 2986 #QU 0.589 #SUP 0.59 1394 2.019 1.674 32.777 3 U 1.718E+04 0.000E+00 a 0 3226 3227 2986 #QU 0.723 #SUP 0.72 1456 1.232 1.682 34.471 4 U 8.331E+03 0.000E+00 a 0 0 0 0 1457 0.971 1.682 34.609 4 U 8.047E+03 0.000E+00 a 0 0 0 0 1532 2.790 0.661 13.532 4 U 3.963E+03 0.000E+00 a 0 0 0 0 1555 0.895 1.654 41.730 4 U 6.329E+03 0.000E+00 a 0 0 0 0 1556 0.649 1.647 41.837 4 U 7.772E+03 0.000E+00 a 0 0 0 0 1558 3.436 1.662 41.314 4 U 1.174E+04 0.000E+00 a 0 0 0 0 1559 2.110 1.659 41.339 4 U 9.983E+03 0.000E+00 a 0 0 0 0 1606 4.469 0.860 25.166 4 U 6.469E+03 0.000E+00 a 0 0 0 0 1608 4.080 0.848 25.590 4 U 4.177E+03 0.000E+00 a 0 0 0 0 1609 3.340 0.868 25.207 4 U 3.194E+03 0.000E+00 a 0 0 0 0 1610 2.584 0.866 25.409 4 U 5.119E+03 0.000E+00 a 0 0 0 0 1611 2.064 0.861 25.107 4 U 1.563E+04 0.000E+00 a 0 0 0 0 1612 6.874 0.866 25.085 4 U 6.611E+03 0.000E+00 a 0 0 0 0 1618 0.744 2.092 27.924 4 U 1.610E+04 0.000E+00 a 0 0 0 0 1619 3.451 2.068 27.646 4 U 6.841E+03 0.000E+00 a 0 0 0 0 1621 3.311 2.096 27.520 4 U 4.405E+03 0.000E+00 a 0 0 0 0 1637 0.869 1.895 36.772 4 U 1.529E+04 0.000E+00 a 0 0 0 0 1652 1.940 0.036 22.556 4 U 2.167E+04 0.000E+00 a 0 0 0 0 1653 1.700 0.080 22.389 3 U 5.675E+03 0.000E+00 a 0 3200 3458 3461 #VC 0.32784 #QU 0.395 #SUP 0.91 3589 3458 3461 #VC 0.67216 #QU 0.858 #SUP 0.91 1654 0.794 0.084 22.495 3 U 3.241E+04 0.000E+00 a 0 4316 3458 3461 #QU 0.649 #SUP 0.65 1655 0.741 0.010 22.262 4 U 1.469E+04 0.000E+00 a 0 0 0 0 1657 6.882 0.039 22.427 3 U 8.507E+03 0.000E+00 a 0 4016 3265 3267 #QU 0.970 #SUP 0.97 1659 6.586 0.033 22.504 3 U 1.248E+04 0.000E+00 a 0 3710 3265 3267 #VC 0.49275 #QU 0.663 #SUP 0.99 4191 3265 3267 #VC 0.50725 #QU 0.960 #SUP 0.99 1661 9.088 3.906 50.678 4 U 4.596E+03 0.000E+00 a 0 0 0 0 1662 6.753 3.944 50.685 4 U 4.748E+03 0.000E+00 a 0 0 0 0 1663 5.133 3.932 50.884 4 U 4.459E+03 0.000E+00 a 0 0 0 0 1796 3.998 0.655 14.888 4 U 2.720E+04 0.000E+00 a 0 0 0 0 1801 1.707 0.651 14.873 3 U 2.801E+04 0.000E+00 a 0 3200 3202 3232 #VC 0.49490 #QU 0.524 #SUP 0.78 3589 3202 3232 #VC 0.50510 #QU 0.535 #SUP 0.78 1814 3.447 0.705 21.557 4 U 7.278E+03 0.000E+00 a 0 0 0 0 1816 1.365 0.704 21.692 4 U 5.700E+03 0.000E+00 a 0 0 0 0 2034 0.900 0.373 24.050 4 U 7.556E+03 0.000E+00 a 0 0 0 0 2051 0.828 1.162 22.866 4 U 7.732E+03 0.000E+00 a 0 0 0 0 2078 5.028 0.745 22.945 3 U 8.747E+03 0.000E+00 a 0 3717 3286 3282 #QU 0.514 #SUP 0.51 2100 1.806 2.107 37.558 3 U 5.687E+03 0.000E+00 a 0 3586 3587 3253 #QU 0.750 #SUP 0.75 2118 1.938 1.573 34.217 4 U 6.629E+03 0.000E+00 a 0 0 0 0 2123 0.858 0.533 20.817 4 U 7.671E+03 0.000E+00 a 0 0 0 0 2126 1.908 2.195 31.682 3 U 4.000E+03 0.000E+00 a 0 3426 3425 3421 #VC 0.57342 #QU 0.520 #SUP 0.71 3428 3425 3421 #VC 0.42658 #QU 0.387 #SUP 0.71 2215 1.699 0.535 25.479 3 U 7.293E+03 0.000E+00 a 0 3589 3457 3460 #QU 0.619 #SUP 0.62 2257 3.656 3.108 41.901 4 U 7.787E+03 0.000E+00 a 0 0 0 0 2259 5.025 3.137 41.659 3 U 6.576E+03 0.000E+00 a 0 3717 3174 2706 #QU 0.566 #SUP 0.57 2262 3.991 0.732 13.833 4 U 5.018E+03 0.000E+00 a 0 0 0 0 2263 1.925 0.756 13.875 3 U 5.364E+03 0.000E+00 a 0 3367 3374 3373 #QU 0.605 #SUP 0.60 2266 1.692 0.755 13.770 3 U 1.263E+04 0.000E+00 a 0 3200 3374 3373 #QU 0.487 #SUP 0.49 2267 1.545 0.741 13.810 3 U 1.165E+04 0.000E+00 a 0 3369 3374 3373 #QU 0.651 #SUP 0.65 2276 0.749 1.922 27.938 4 U 1.536E+04 0.000E+00 a 0 0 0 0 2279 3.446 1.924 27.870 4 U 7.774E+03 0.000E+00 a 0 0 0 0 2284 6.134 0.846 15.556 4 U 5.438E+03 0.000E+00 a 0 0 0 0 2489 0.915 1.395 22.538 3 U 4.584E+03 0.000E+00 a 0 3304 3296 3563 #QU 0.711 #SUP 0.71 2490 6.291 1.396 22.631 4 U 2.930E+04 0.000E+00 a 0 0 0 0 2500 1.936 2.243 34.514 4 U 5.586E+03 0.000E+00 a 0 0 0 0 2501 1.395 2.237 34.380 4 U 4.032E+03 0.000E+00 a 0 0 0 0 2502 2.920 -0.196 16.144 3 U 8.166E+03 0.000E+00 a 0 3175 3242 3243 #QU 0.413 #SUP 0.41 2503 2.533 -0.197 16.068 4 U 1.064E+04 0.000E+00 a 0 0 0 0 2504 0.749 -0.197 16.118 3 U 1.478E+04 0.000E+00 a 0 3286 3242 3243 #VC 0.47000 #QU 0.714 #SUP 0.80 3288 3242 3243 #VC 0.53000 #QU 0.293 #SUP 0.80 2505 9.026 -0.201 16.102 3 U 8.938E+03 0.000E+00 a 0 4079 3242 3243 #QU 0.833 #SUP 0.83 2506 6.888 -0.196 16.127 3 U 2.246E+04 0.000E+00 a 0 4016 3242 3243 #QU 0.899 #SUP 0.90 2507 5.811 -0.192 16.140 4 U 1.467E+04 0.000E+00 a 0 0 0 0 2508 4.996 -0.198 16.125 4 U 5.223E+03 0.000E+00 a 0 0 0 0 2509 4.428 1.431 18.556 3 U 4.838E+03 0.000E+00 a 0 3665 3454 2412 #QU 0.608 #SUP 0.61 2510 3.835 1.435 18.611 4 U 6.202E+03 0.000E+00 a 0 0 0 0 2511 2.985 1.428 18.667 4 U 8.209E+03 0.000E+00 a 0 0 0 0 #QU 0.001 2512 6.888 1.150 41.026 3 U 9.826E+03 0.000E+00 a 0 4016 3251 3246 #QU 0.642 #SUP 0.64 2513 5.807 1.155 40.970 3 U 8.939E+03 0.000E+00 a 0 4015 3251 3246 #QU 0.368 #SUP 0.37 2514 9.038 1.143 40.816 3 U 7.980E+03 0.000E+00 a 0 4079 3251 3246 #QU 0.645 #SUP 0.65 ; 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 . . . 4.7 . . 34261 4 2 . . C 13 H-aliphatic . . 70 ppm . . . 39 . . 34261 4 3 . . H 1 C-aliphatic . . 13.6 ppm . . . 4.7 . . 34261 4 stop_ save_ save_spectral_peak_list_5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_5 _Spectral_peak_list.Entry_ID 34261 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _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 96 4.593 9.552 120.598 4 U 4.922E+04 0.000E+00 a 0 0 0 0 #QU 0.006 99 4.389 9.552 120.556 3 U 2.287E+05 0.000E+00 a 0 3295 536 535 #VC 0.46854 #QU 0.628 #SUP 0.90 3115 536 535 #VC 0.53146 #QU 0.734 #SUP 0.90 101 3.619 9.545 120.609 3 U 1.119E+05 0.000E+00 a 0 3294 536 535 #QU 0.891 #SUP 0.89 102 1.394 9.547 120.592 3 U 1.925E+05 0.000E+00 a 0 3296 536 535 #QU 0.863 #SUP 0.86 103 0.917 9.545 120.600 3 U 5.566E+04 0.000E+00 a 0 3304 536 535 #QU 0.644 #SUP 0.64 104 8.189 9.542 120.598 3 U 1.212E+05 0.000E+00 a 0 549 536 535 #QU 0.976 #SUP 0.98 106 6.297 9.566 120.709 4 U 7.126E+04 0.000E+00 a 0 0 0 0 108 6.294 9.542 120.538 4 U 1.009E+05 0.000E+00 a 0 0 0 0 109 4.628 9.031 116.980 3 U 1.128E+05 0.000E+00 a 0 3124 1244 1243 #QU 0.652 #SUP 0.65 110 4.183 9.031 116.983 3 U 3.316E+05 0.000E+00 a 0 3444 1244 1243 #QU 0.732 #SUP 0.73 111 3.307 9.026 116.934 3 U 8.770E+04 0.000E+00 a 0 3188 1244 1243 #QU 0.974 #SUP 0.97 112 3.121 9.035 116.981 3 U 5.780E+04 0.000E+00 a 0 3189 1244 1243 #QU 0.804 #SUP 0.80 113 2.593 9.028 116.989 3 U 7.542E+04 0.000E+00 a 0 3393 1244 1243 #QU 0.703 #SUP 0.70 114 1.748 9.030 116.993 4 U 1.238E+05 0.000E+00 a 0 0 0 0 117 1.490 9.026 117.074 3 U 1.028E+05 0.000E+00 a 0 2970 1244 1243 #QU 0.849 #SUP 0.85 118 1.108 9.029 117.039 4 U 6.954E+04 0.000E+00 a 0 0 0 0 #QU 0.185 119 0.527 9.031 116.972 3 U 2.155E+05 0.000E+00 a 0 3219 1244 1243 #QU 0.858 #SUP 0.86 120 0.373 9.029 116.828 3 U 9.392E+04 0.000E+00 a 0 3481 1244 1243 #QU 0.663 #SUP 0.66 121 8.584 9.026 117.007 3 U 2.719E+05 0.000E+00 a 0 1564 1244 1243 #QU 0.849 #SUP 0.85 122 6.859 9.028 117.010 3 U 8.635E+04 0.000E+00 a 0 3573 1244 1243 #QU 0.884 #SUP 0.88 123 5.477 9.028 117.009 3 U 1.670E+05 0.000E+00 a 0 3149 1244 1243 #QU 0.921 #SUP 0.92 124 4.856 9.029 116.979 3 U 4.569E+05 0.000E+00 a 0 3445 1244 1243 #QU 0.864 #SUP 0.86 125 4.648 9.555 124.732 4 U 2.867E+05 0.000E+00 a 0 0 0 0 127 4.316 9.556 124.737 3 U 5.218E+05 0.000E+00 a 0 3094 427 426 #QU 0.915 #SUP 0.91 128 3.681 9.555 124.766 3 U 2.659E+05 0.000E+00 a 0 3278 427 426 #QU 0.746 #SUP 0.75 129 3.053 9.541 124.899 4 U 4.423E+04 0.000E+00 a 0 0 0 0 130 2.902 9.553 124.843 3 U 9.442E+04 0.000E+00 a 0 3280 427 426 #QU 0.892 #SUP 0.89 131 2.590 9.554 124.728 3 U 1.057E+05 0.000E+00 a 0 3281 427 426 #QU 0.941 #SUP 0.94 132 0.779 9.547 124.737 3 U 5.277E+04 0.000E+00 a 0 3285 427 426 #QU 0.928 #SUP 0.93 133 8.427 9.549 124.806 3 U 1.061E+05 0.000E+00 a 0 128 427 426 #QU 0.968 #SUP 0.97 134 8.416 9.558 124.586 3 U 1.119E+05 0.000E+00 a 0 128 427 426 #QU 0.867 #SUP 0.87 136 8.217 9.553 124.783 3 U 1.170E+05 0.000E+00 a 0 420 427 426 #QU 0.939 #SUP 0.94 137 4.935 9.554 124.671 3 U 1.149E+05 0.000E+00 a 0 3129 427 426 #QU 0.613 #SUP 0.61 138 4.159 8.222 107.930 3 U 1.490E+05 0.000E+00 a 0 3523 1744 1743 #QU 0.808 #SUP 0.81 140 4.015 8.222 108.060 3 U 1.279E+05 0.000E+00 a 0 3522 1744 1743 #QU 0.868 #SUP 0.87 142 1.833 8.220 107.982 3 U 1.898E+05 0.000E+00 a 0 3513 1744 1743 #QU 0.614 #SUP 0.61 143 1.707 8.217 107.904 3 U 1.041E+05 0.000E+00 a 0 3517 1744 1743 #QU 0.606 #SUP 0.61 144 1.466 8.217 107.935 3 U 1.102E+05 0.000E+00 a 0 3515 1744 1743 #QU 0.991 #SUP 0.99 146 1.085 8.220 107.991 3 U 1.286E+05 0.000E+00 a 0 3195 1744 1743 #QU 0.866 #SUP 0.87 147 0.745 8.218 107.925 3 U 6.277E+04 0.000E+00 a 0 3509 1744 1743 #VC 0.76382 #QU 0.343 #SUP 0.50 3538 1744 1743 #VC 0.23618 #QU 0.242 #SUP 0.50 148 0.704 8.221 107.746 3 U 4.559E+04 0.000E+00 a 0 3534 1744 1743 #QU 0.621 #SUP 0.62 149 0.480 8.219 107.958 3 U 2.029E+05 0.000E+00 a 0 3535 1744 1743 #QU 0.840 #SUP 0.84 150 7.513 8.215 107.903 3 U 9.348E+04 0.000E+00 a 0 1554 1744 1743 #QU 0.996 #SUP 1.00 151 5.389 8.223 108.034 4 U 6.028E+04 0.000E+00 a 0 0 0 0 152 5.238 8.220 107.910 3 U 5.830E+05 0.000E+00 a 0 3102 1744 1743 #QU 0.704 #SUP 0.70 153 5.032 8.218 107.904 3 U 9.232E+04 0.000E+00 a 0 3122 1744 1743 #QU 0.595 #SUP 0.60 154 4.536 8.621 125.071 3 U 3.947E+05 0.000E+00 a 0 3105 899 898 #QU 0.495 #SUP 0.49 155 4.367 8.619 124.893 4 U 4.720E+04 0.000E+00 a 0 0 0 0 156 4.345 8.609 125.221 4 U 5.224E+04 0.000E+00 a 0 0 0 0 #QU 0.005 158 3.211 8.623 125.070 3 U 7.265E+04 0.000E+00 a 0 3184 899 898 #QU 0.728 #SUP 0.73 160 1.892 8.615 125.076 3 U 2.237E+05 0.000E+00 a 0 3367 899 898 #QU 0.968 #SUP 0.97 161 1.535 8.559 124.846 4 U 9.496E+04 0.000E+00 a 0 0 0 0 162 1.515 8.620 125.079 3 U 1.233E+05 0.000E+00 a 0 3369 899 898 #QU 0.931 #SUP 0.93 163 1.198 8.615 125.188 4 U 4.669E+04 0.000E+00 a 0 0 0 0 164 0.965 8.620 125.089 3 U 1.182E+05 0.000E+00 a 0 3364 899 898 #VC 0.40124 #QU 0.660 #SUP 0.99 3370 899 898 #VC 0.59876 #QU 0.977 #SUP 0.99 165 0.801 8.562 125.090 4 U 8.360E+04 0.000E+00 a 0 0 0 0 166 0.741 8.617 125.064 3 U 3.153E+05 0.000E+00 a 0 3368 899 898 #VC 0.49886 #QU 0.986 #SUP 1.00 3374 899 898 #VC 0.50114 #QU 0.962 #SUP 1.00 168 4.777 8.627 124.956 4 U 1.013E+05 0.000E+00 a 0 0 0 0 170 9.699 8.619 125.012 3 U 1.258E+05 0.000E+00 a 0 1334 899 898 #QU 0.953 #SUP 0.95 171 9.167 8.614 125.023 3 U 5.684E+04 0.000E+00 a 0 920 899 898 #QU 0.996 #SUP 1.00 172 2.949 9.205 127.693 4 U 4.778E+04 0.000E+00 a 0 0 0 0 173 2.653 9.173 127.520 3 U 1.545E+05 0.000E+00 a 0 3180 920 919 #QU 0.871 #SUP 0.87 175 2.417 9.173 127.472 3 U 9.345E+04 0.000E+00 a 0 3181 920 919 #QU 0.922 #SUP 0.92 177 2.315 9.185 127.134 4 U 5.708E+04 0.000E+00 a 0 0 0 0 178 2.268 9.186 127.327 3 U 6.041E+04 0.000E+00 a 0 3333 920 919 #QU 0.400 #SUP 0.40 179 2.240 9.177 127.658 3 U 8.110E+04 0.000E+00 a 0 3333 920 919 #QU 0.723 #SUP 0.72 181 1.018 9.176 127.662 3 U 8.493E+04 0.000E+00 a 0 3338 920 919 #QU 0.840 #SUP 0.84 182 0.903 9.182 127.540 3 U 1.328E+05 0.000E+00 a 0 3329 920 919 #QU 0.431 #SUP 0.43 185 0.760 9.176 127.513 3 U 2.663E+05 0.000E+00 a 0 3368 920 919 #QU 0.795 #SUP 0.79 187 6.025 9.178 127.566 3 U 8.523E+04 0.000E+00 a 0 2968 920 919 #QU 0.885 #SUP 0.89 190 5.121 9.182 127.566 3 U 7.003E+04 0.000E+00 a 0 3101 920 919 #QU 0.581 #SUP 0.58 191 4.888 9.177 127.123 4 U 5.380E+04 0.000E+00 a 0 0 0 0 192 4.753 9.175 127.519 3 U 4.638E+05 0.000E+00 a 0 3132 920 919 #QU 0.772 #SUP 0.77 193 9.803 9.179 127.442 3 U 1.216E+05 0.000E+00 a 0 695 920 919 #QU 0.890 #SUP 0.89 199 2.136 7.406 112.033 4 U 4.111E+04 0.000E+00 a 0 0 0 0 200 6.790 7.415 111.538 4 U 2.401E+05 0.000E+00 a 0 0 0 0 201 6.717 7.393 111.649 3 U 2.881E+05 0.000E+00 a 0 4162 4160 4161 #QU 0.790 #SUP 0.79 202 4.652 9.138 121.875 4 U 9.311E+05 0.000E+00 a 0 0 0 0 203 3.614 9.139 121.869 3 U 2.318E+05 0.000E+00 a 0 3109 1645 1644 #QU 0.943 #SUP 0.94 204 2.993 9.136 122.112 4 U 1.316E+05 0.000E+00 a 0 0 0 0 206 2.260 9.138 121.827 3 U 1.952E+05 0.000E+00 a 0 3489 1645 1644 #QU 0.683 #SUP 0.68 207 1.925 9.133 121.803 3 U 5.204E+04 0.000E+00 a 0 3496 1645 1644 #QU 0.942 #SUP 0.94 208 1.464 9.131 121.985 4 U 8.034E+04 0.000E+00 a 0 0 0 0 209 0.983 9.136 121.872 3 U 2.546E+05 0.000E+00 a 0 3490 1645 1644 #QU 0.976 #SUP 0.98 212 0.791 9.138 122.212 4 U 5.903E+04 0.000E+00 a 0 0 0 0 213 0.750 9.135 122.189 4 U 5.138E+04 0.000E+00 a 0 0 0 0 215 0.356 9.121 121.930 4 U 8.783E+04 0.000E+00 a 0 0 0 0 216 6.801 9.142 121.571 4 U 3.572E+04 0.000E+00 a 0 0 0 0 217 5.567 9.138 122.223 4 U 1.935E+05 0.000E+00 a 0 0 0 0 221 4.783 9.138 121.929 3 U 1.888E+05 0.000E+00 a 0 3491 1645 1644 #QU 0.849 #SUP 0.85 222 4.652 7.814 105.789 4 U 1.352E+06 0.000E+00 a 0 0 0 0 223 4.079 7.811 105.768 3 U 1.657E+05 0.000E+00 a 0 3657 2154 2153 #VC 0.37477 #QU 0.583 #SUP 0.99 3263 2154 2153 #VC 0.62523 #QU 0.973 #SUP 0.99 224 3.619 7.820 105.865 3 U 1.293E+05 0.000E+00 a 0 3262 2154 2153 #QU 0.724 #SUP 0.72 225 2.164 7.815 105.782 3 U 5.021E+04 0.000E+00 a 0 3658 2154 2153 #QU 0.980 #SUP 0.98 226 4.648 8.695 119.155 4 U 1.189E+06 0.000E+00 a 0 0 0 0 227 4.515 8.699 119.162 3 U 1.328E+05 0.000E+00 a 0 3378 967 966 #QU 0.829 #SUP 0.83 228 3.863 8.695 119.199 3 U 1.609E+05 0.000E+00 a 0 3377 967 966 #QU 0.988 #SUP 0.99 230 1.879 8.690 119.030 3 U 8.346E+04 0.000E+00 a 0 3388 967 966 #QU 0.973 #SUP 0.97 231 1.687 8.695 119.088 3 U 1.554E+05 0.000E+00 a 0 3379 967 966 #QU 0.916 #SUP 0.92 234 1.430 8.693 119.153 3 U 1.099E+05 0.000E+00 a 0 3389 967 966 #QU 0.919 #SUP 0.92 235 1.339 8.696 119.044 4 U 5.701E+04 0.000E+00 a 0 0 0 0 237 4.929 8.693 119.077 3 U 1.249E+05 0.000E+00 a 0 3380 967 966 #QU 0.999 #SUP 1.00 238 4.652 7.266 121.242 4 U 9.342E+05 0.000E+00 a 0 0 0 0 239 4.151 7.268 121.199 3 U 1.679E+05 0.000E+00 a 0 3157 2669 2670 #QU 0.909 #SUP 0.91 241 3.486 7.262 121.196 3 U 6.288E+04 0.000E+00 a 0 3346 2669 2670 #QU 0.946 #SUP 0.95 243 2.197 7.267 121.244 3 U 1.288E+05 0.000E+00 a 0 3350 2669 2670 #QU 0.779 #SUP 0.78 245 1.987 7.261 121.244 3 U 1.391E+05 0.000E+00 a 0 3349 2669 2670 #QU 0.606 #SUP 0.61 248 1.825 7.267 121.248 3 U 5.183E+05 0.000E+00 a 0 3348 2669 2670 #QU 0.816 #SUP 0.82 250 1.528 7.275 121.248 4 U 4.530E+04 0.000E+00 a 0 0 0 0 #QU 0.002 251 1.246 7.258 121.189 4 U 5.930E+04 0.000E+00 a 0 0 0 0 254 1.129 7.248 121.189 4 U 8.615E+04 0.000E+00 a 0 0 0 0 255 8.179 7.258 121.329 3 U 9.680E+04 0.000E+00 a 0 795 2669 2670 #QU 0.859 #SUP 0.86 257 3.260 8.897 123.839 3 U 1.283E+05 0.000E+00 a 0 3186 1317 1316 #QU 0.861 #SUP 0.86 258 3.095 8.897 123.839 3 U 1.010E+05 0.000E+00 a 0 3187 1317 1316 #QU 0.818 #SUP 0.82 262 2.030 8.911 123.904 3 U 7.098E+04 0.000E+00 a 0 3468 1317 1316 #QU 0.339 #SUP 0.34 265 1.616 8.896 123.929 3 U 6.676E+04 0.000E+00 a 0 3448 1317 1316 #QU 0.863 #SUP 0.86 266 1.616 8.915 123.781 4 U 1.035E+05 0.000E+00 a 0 0 0 0 267 1.514 8.910 123.774 3 U 5.127E+04 0.000E+00 a 0 3217 1317 1316 #QU 0.299 #SUP 0.30 268 0.798 8.913 123.776 4 U 4.056E+04 0.000E+00 a 0 0 0 0 269 0.366 8.901 123.827 3 U 8.859E+04 0.000E+00 a 0 3467 1317 1316 #QU 0.524 #SUP 0.52 273 5.666 8.903 123.873 3 U 7.279E+04 0.000E+00 a 0 3150 1317 1316 #QU 0.767 #SUP 0.77 274 5.254 8.910 123.827 3 U 3.977E+05 0.000E+00 a 0 3120 1317 1316 #QU 0.452 #SUP 0.45 276 9.298 8.906 123.872 3 U 1.051E+05 0.000E+00 a 0 1480 1317 1316 #QU 0.589 #SUP 0.59 279 4.655 7.123 117.588 3 U 2.227E+05 0.000E+00 a 0 3141 2340 2341 #QU 0.538 #SUP 0.54 280 4.326 7.125 117.351 3 U 6.206E+04 0.000E+00 a 0 3354 2340 2341 #QU 0.536 #SUP 0.54 281 4.301 7.136 117.652 3 U 5.062E+04 0.000E+00 a 0 3354 2340 2341 #QU 0.570 #SUP 0.57 283 4.072 7.118 117.587 3 U 1.187E+05 0.000E+00 a 0 3103 2340 2341 #QU 0.586 #SUP 0.59 284 2.051 7.119 117.659 3 U 1.369E+05 0.000E+00 a 0 3356 2340 2341 #QU 0.658 #SUP 0.66 286 1.654 7.121 117.589 3 U 1.906E+05 0.000E+00 a 0 3357 2340 2341 #QU 0.912 #SUP 0.91 288 1.487 7.129 117.748 3 U 5.201E+04 0.000E+00 a 0 3345 2340 2341 #QU 0.397 #SUP 0.40 289 1.314 7.119 117.511 3 U 9.168E+04 0.000E+00 a 0 3358 2340 2341 #QU 0.798 #SUP 0.80 290 1.091 7.122 117.473 3 U 1.343E+05 0.000E+00 a 0 3359 2340 2341 #QU 0.729 #SUP 0.73 291 9.429 7.119 117.532 3 U 2.053E+05 0.000E+00 a 0 834 2340 2341 #QU 0.898 #SUP 0.90 292 8.700 7.120 117.581 3 U 2.324E+05 0.000E+00 a 0 2661 2340 2341 #QU 0.946 #SUP 0.95 293 4.650 8.669 122.524 4 U 5.532E+05 0.000E+00 a 0 0 0 0 294 2.912 8.653 123.126 3 U 7.182E+04 0.000E+00 a 0 3183 631 630 #QU 0.773 #SUP 0.77 295 2.688 8.646 123.026 3 U 1.471E+05 0.000E+00 a 0 3182 631 630 #QU 0.953 #SUP 0.95 298 1.937 8.650 122.983 3 U 1.732E+05 0.000E+00 a 0 3284 631 630 #QU 0.471 #SUP 0.47 300 1.291 8.649 123.020 3 U 3.319E+05 0.000E+00 a 0 3321 631 630 #QU 0.976 #SUP 0.98 301 1.118 8.640 122.996 4 U 4.816E+04 0.000E+00 a 0 0 0 0 302 0.784 8.651 123.038 3 U 2.074E+05 0.000E+00 a 0 3285 631 630 #QU 0.838 #SUP 0.84 304 5.824 8.636 123.074 4 U 5.512E+04 0.000E+00 a 0 0 0 0 306 5.668 8.650 122.995 3 U 7.577E+05 0.000E+00 a 0 2969 631 630 #QU 0.719 #SUP 0.72 307 4.817 8.649 123.010 4 U 2.491E+05 0.000E+00 a 0 0 0 0 309 4.646 8.680 121.540 4 U 1.145E+05 0.000E+00 a 0 0 0 0 310 4.632 8.727 121.360 4 U 1.288E+05 0.000E+00 a 0 0 0 0 311 4.538 8.761 121.312 3 U 2.368E+05 0.000E+00 a 0 3275 1032 1031 #QU 0.814 #SUP 0.81 312 4.476 8.721 121.365 4 U 1.189E+05 0.000E+00 a 0 0 0 0 #QU 0.007 313 4.457 8.683 121.483 4 U 5.825E+04 0.000E+00 a 0 0 0 0 315 3.266 8.764 121.381 3 U 4.778E+04 0.000E+00 a 0 3188 1032 1031 #QU 0.246 #SUP 0.25 316 3.093 8.759 121.250 3 U 1.620E+05 0.000E+00 a 0 3176 1032 1031 #QU 0.967 #SUP 0.97 317 2.212 8.757 121.298 3 U 1.930E+05 0.000E+00 a 0 3177 1032 1031 #QU 0.980 #SUP 0.98 318 1.826 8.772 121.787 4 U 5.871E+04 0.000E+00 a 0 0 0 0 319 1.788 8.761 121.196 4 U 1.318E+05 0.000E+00 a 0 0 0 0 321 1.141 8.763 121.355 3 U 1.188E+05 0.000E+00 a 0 3276 1032 1031 #QU 0.945 #SUP 0.94 322 1.087 8.750 121.766 4 U 5.244E+04 0.000E+00 a 0 0 0 0 324 0.714 8.728 121.161 3 U 6.825E+04 0.000E+00 a 0 3534 2656 2657 #QU 0.530 #SUP 0.53 325 0.714 8.717 121.278 3 U 6.516E+04 0.000E+00 a 0 3534 2656 2657 #QU 0.600 #SUP 0.60 326 0.700 8.747 121.615 3 U 4.509E+04 0.000E+00 a 0 3534 2656 2657 #QU 0.704 #SUP 0.70 327 0.540 8.758 121.288 3 U 4.230E+04 0.000E+00 a 0 3219 1032 1031 #QU 0.429 #SUP 0.43 328 6.598 8.762 121.224 3 U 6.008E+04 0.000E+00 a 0 3569 1032 1031 #QU 0.985 #SUP 0.98 329 5.346 8.761 121.267 3 U 4.341E+05 0.000E+00 a 0 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0.000E+00 a 0 3151 1480 1479 #QU 0.621 #SUP 0.62 358 4.611 7.749 124.514 3 U 1.273E+05 0.000E+00 a 0 3148 1096 1095 #QU 0.611 #SUP 0.61 360 4.532 7.748 124.499 3 U 1.620E+05 0.000E+00 a 0 3562 1096 1095 #QU 0.476 #SUP 0.48 361 4.101 7.741 124.518 3 U 1.916E+05 0.000E+00 a 0 3134 1096 1095 #QU 0.941 #SUP 0.94 363 2.304 7.748 124.548 3 U 1.796E+05 0.000E+00 a 0 3398 1096 1095 #QU 0.619 #SUP 0.62 364 2.123 7.745 124.544 3 U 2.043E+05 0.000E+00 a 0 3399 1096 1095 #QU 0.689 #SUP 0.69 366 1.397 7.741 124.496 3 U 7.594E+04 0.000E+00 a 0 3296 1096 1095 #QU 0.849 #SUP 0.85 367 0.895 7.747 124.493 3 U 4.911E+04 0.000E+00 a 0 3304 1096 1095 #QU 0.585 #SUP 0.59 368 6.303 7.751 124.541 4 U 7.252E+04 0.000E+00 a 0 0 0 0 369 4.649 7.537 102.736 4 U 2.473E+05 0.000E+00 a 0 0 0 0 370 4.011 7.535 102.684 3 U 1.479E+05 0.000E+00 a 0 2755 50 49 #QU 0.854 #SUP 0.85 371 2.927 7.539 102.676 3 U 1.115E+05 0.000E+00 a 0 3190 50 49 #QU 0.853 #SUP 0.85 372 2.718 7.541 102.889 3 U 7.827E+04 0.000E+00 a 0 3191 50 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444 9.204 8.795 111.171 3 U 7.195E+04 0.000E+00 a 0 937 960 959 #QU 0.990 #SUP 0.99 445 4.101 7.721 123.232 3 U 1.040E+05 0.000E+00 a 0 3134 1078 1077 #QU 0.868 #SUP 0.87 446 2.983 7.705 123.278 4 U 7.726E+04 0.000E+00 a 0 0 0 0 447 2.693 7.707 122.978 3 U 4.965E+04 0.000E+00 a 0 3391 1078 1077 #QU 0.922 #SUP 0.92 448 2.322 7.718 123.120 4 U 5.112E+04 0.000E+00 a 0 0 0 0 451 2.119 7.718 123.553 3 U 5.313E+04 0.000E+00 a 0 3399 1078 1077 #QU 0.386 #SUP 0.39 453 1.816 7.707 123.386 4 U 5.547E+04 0.000E+00 a 0 0 0 0 454 1.641 7.715 123.189 3 U 1.511E+05 0.000E+00 a 0 3396 1078 1077 #VC 0.59707 #QU 0.941 #SUP 0.97 3437 1078 1077 #VC 0.40293 #QU 0.556 #SUP 0.97 456 0.699 7.704 123.107 3 U 5.068E+04 0.000E+00 a 0 3435 1078 1077 #QU 0.951 #SUP 0.95 457 0.529 7.713 123.181 3 U 8.583E+04 0.000E+00 a 0 3436 1078 1077 #QU 0.917 #SUP 0.92 458 7.115 7.709 123.162 3 U 7.839E+04 0.000E+00 a 0 3579 1078 1077 #QU 0.597 #SUP 0.60 459 6.626 7.717 123.191 3 U 5.321E+04 0.000E+00 a 0 3569 1078 1077 #VC 0.51383 #QU 0.497 #SUP 0.77 3581 1078 1077 #VC 0.48617 #QU 0.545 #SUP 0.77 460 5.416 7.708 123.167 4 U 6.462E+04 0.000E+00 a 0 0 0 0 461 5.359 7.718 123.342 4 U 6.309E+04 0.000E+00 a 0 0 0 0 #QU 0.007 463 5.047 7.710 123.238 3 U 5.193E+05 0.000E+00 a 0 3147 1078 1077 #QU 0.772 #SUP 0.77 464 8.578 7.708 123.241 3 U 1.715E+05 0.000E+00 a 0 1205 1078 1077 #QU 0.952 #SUP 0.95 465 3.023 7.722 131.529 4 U 1.475E+05 0.000E+00 a 0 0 0 0 466 2.704 7.725 131.497 3 U 1.744E+05 0.000E+00 a 0 3391 1055 1054 #QU 0.807 #SUP 0.81 467 2.219 7.725 131.704 3 U 5.249E+04 0.000E+00 a 0 3177 1055 1054 #QU 0.790 #SUP 0.79 468 2.204 7.735 131.542 3 U 4.939E+04 0.000E+00 a 0 3177 1055 1054 #QU 0.763 #SUP 0.76 469 1.534 7.722 131.546 3 U 9.543E+04 0.000E+00 a 0 3305 1055 1054 #QU 0.751 #SUP 0.75 471 1.233 7.731 131.546 4 U 4.590E+04 0.000E+00 a 0 0 0 0 472 0.691 7.720 131.537 3 U 6.081E+04 0.000E+00 a 0 3299 1055 1054 #QU 0.464 #SUP 0.46 476 7.116 7.722 131.409 3 U 6.313E+04 0.000E+00 a 0 3579 1055 1054 #QU 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120.838 3 U 6.241E+04 0.000E+00 a 0 3414 1163 1162 #QU 0.708 #SUP 0.71 496 1.280 7.707 120.888 4 U 2.878E+05 0.000E+00 a 0 0 0 0 497 0.979 7.705 121.039 3 U 4.380E+04 0.000E+00 a 0 3490 1163 1162 #QU 0.643 #SUP 0.64 498 4.854 7.708 120.887 3 U 1.627E+05 0.000E+00 a 0 3408 1163 1162 #QU 0.686 #SUP 0.69 499 8.037 7.706 120.958 3 U 2.392E+05 0.000E+00 a 0 1156 1163 1162 #QU 0.935 #SUP 0.94 500 4.651 8.465 119.437 3 U 6.732E+05 0.000E+00 a 0 3502 1683 1682 #QU 0.593 #SUP 0.59 501 0.778 8.430 119.490 4 U 3.966E+04 0.000E+00 a 0 0 0 0 #QU 0.105 502 7.535 8.424 118.974 3 U 5.796E+04 0.000E+00 a 0 1673 1683 1682 #QU 0.319 #SUP 0.32 504 4.650 8.150 121.919 3 U 1.789E+06 0.000E+00 a 0 3438 1223 1222 #QU 0.556 #SUP 0.56 505 4.523 8.153 121.715 4 U 7.812E+04 0.000E+00 a 0 0 0 0 506 4.342 8.154 121.840 4 U 4.812E+04 0.000E+00 a 0 0 0 0 507 2.357 8.152 121.863 4 U 9.486E+04 0.000E+00 a 0 0 0 0 508 2.202 8.149 121.866 3 U 1.429E+05 0.000E+00 a 0 3443 1223 1222 #QU 0.580 #SUP 0.58 509 2.040 8.150 121.898 3 U 1.971E+05 0.000E+00 a 0 3441 1223 1222 #QU 0.513 #SUP 0.51 510 1.663 8.151 121.890 3 U 6.064E+04 0.000E+00 a 0 3437 1223 1222 #VC 0.42300 #QU 0.611 #SUP 0.83 3670 1223 1222 #VC 0.57700 #QU 0.574 #SUP 0.83 511 0.711 8.151 121.854 3 U 1.090E+05 0.000E+00 a 0 3435 1223 1222 #QU 0.886 #SUP 0.89 513 0.532 8.156 121.943 3 U 1.392E+05 0.000E+00 a 0 3436 1223 1222 #QU 0.932 #SUP 0.93 514 0.367 8.142 121.923 3 U 5.146E+04 0.000E+00 a 0 3481 1223 1222 #QU 0.768 #SUP 0.77 516 5.385 8.145 121.922 3 U 1.171E+05 0.000E+00 a 0 3135 1223 1222 #QU 0.870 #SUP 0.87 517 4.771 8.152 121.821 4 U 1.085E+05 0.000E+00 a 0 0 0 0 519 9.168 8.147 121.881 3 U 9.887E+04 0.000E+00 a 0 2377 1223 1222 #QU 0.836 #SUP 0.84 520 8.579 8.154 121.759 3 U 6.876E+04 0.000E+00 a 0 1205 1223 1222 #QU 0.988 #SUP 0.99 524 4.378 8.736 113.580 3 U 1.707E+05 0.000E+00 a 0 3474 1533 1532 #QU 0.887 #SUP 0.89 525 3.975 8.736 113.683 3 U 8.963E+04 0.000E+00 a 0 3274 1533 1532 #QU 0.968 #SUP 0.97 526 3.678 8.739 113.482 3 U 1.905E+05 0.000E+00 a 0 3473 1533 1532 #QU 0.999 #SUP 1.00 527 1.127 8.736 113.601 3 U 2.263E+05 0.000E+00 a 0 3271 1533 1532 #QU 0.909 #SUP 0.91 528 7.507 8.743 113.660 3 U 5.244E+04 0.000E+00 a 0 1554 1533 1532 #QU 0.971 #SUP 0.97 529 5.171 8.736 113.583 3 U 5.140E+05 0.000E+00 a 0 3152 1533 1532 #QU 0.770 #SUP 0.77 530 9.483 8.743 113.533 3 U 5.632E+04 0.000E+00 a 0 1540 1533 1532 #QU 0.789 #SUP 0.79 532 4.025 8.449 123.979 3 U 4.880E+04 0.000E+00 a 0 2755 40 39 #QU 0.639 #SUP 0.64 533 3.847 8.449 123.909 3 U 4.927E+04 0.000E+00 a 0 3653 40 39 #QU 0.946 #SUP 0.95 534 2.929 8.452 123.804 3 U 1.878E+05 0.000E+00 a 0 3190 40 39 #QU 0.888 #SUP 0.89 536 2.714 8.452 123.961 3 U 1.378E+05 0.000E+00 a 0 3191 40 39 #QU 0.633 #SUP 0.63 538 2.332 8.460 123.733 4 U 4.655E+04 0.000E+00 a 0 0 0 0 539 1.176 8.448 124.072 3 U 6.178E+04 0.000E+00 a 0 3192 40 39 #QU 0.493 #SUP 0.49 540 0.917 8.448 123.880 3 U 1.105E+05 0.000E+00 a 0 3304 40 39 #QU 0.615 #SUP 0.62 543 7.541 8.452 124.004 3 U 1.580E+05 0.000E+00 a 0 50 40 39 #QU 0.777 #SUP 0.78 544 4.651 7.986 115.610 3 U 8.987E+05 0.000E+00 a 0 3114 841 840 #QU 0.985 #SUP 0.99 546 7.574 7.989 115.619 3 U 6.512E+04 0.000E+00 a 0 441 841 840 #QU 0.982 #SUP 0.98 548 4.621 7.216 125.998 3 U 5.912E+04 0.000E+00 a 0 3141 2179 2180 #QU 0.372 #SUP 0.37 549 4.489 7.220 126.126 4 U 6.981E+04 0.000E+00 a 0 0 0 0 #QU 0.009 550 4.344 7.211 126.101 3 U 2.831E+05 0.000E+00 a 0 3451 2179 2180 #QU 0.733 #SUP 0.73 551 3.770 7.218 126.106 3 U 9.207E+04 0.000E+00 a 0 3140 2179 2180 #QU 0.891 #SUP 0.89 552 1.933 7.207 126.118 3 U 6.701E+04 0.000E+00 a 0 3450 2179 2180 #QU 0.993 #SUP 0.99 553 1.561 7.208 126.044 3 U 1.309E+05 0.000E+00 a 0 3452 2179 2180 #QU 0.996 #SUP 1.00 554 1.387 7.210 125.968 3 U 1.137E+05 0.000E+00 a 0 3456 2179 2180 #VC 0.59631 #QU 0.921 #SUP 0.96 3454 2179 2180 #VC 0.40369 #QU 0.439 #SUP 0.96 555 1.238 7.212 126.152 3 U 1.941E+05 0.000E+00 a 0 3453 2179 2180 #QU 0.901 #SUP 0.90 556 0.529 7.210 126.160 3 U 5.287E+04 0.000E+00 a 0 3457 2179 2180 #QU 0.929 #SUP 0.93 557 9.494 7.213 126.104 3 U 7.272E+04 0.000E+00 a 0 2195 2179 2180 #QU 0.975 #SUP 0.97 558 2.164 9.411 130.536 3 U 1.985E+05 0.000E+00 a 0 3287 480 479 #QU 0.817 #SUP 0.82 559 1.554 9.416 130.528 3 U 1.139E+05 0.000E+00 a 0 3320 480 479 #QU 0.437 #SUP 0.44 561 1.171 9.407 130.589 3 U 5.021E+04 0.000E+00 a 0 3290 480 479 #QU 0.890 #SUP 0.89 562 0.780 9.408 130.578 3 U 5.480E+05 0.000E+00 a 0 3237 480 479 #VC 0.54837 #QU 0.504 #SUP 0.78 3288 480 479 #VC 0.45163 #QU 0.561 #SUP 0.78 563 5.702 9.412 130.645 4 U 4.964E+04 0.000E+00 a 0 0 0 0 565 4.927 9.408 130.547 3 U 5.792E+05 0.000E+00 a 0 3127 480 479 #QU 0.755 #SUP 0.75 566 4.333 9.167 117.216 3 U 4.673E+05 0.000E+00 a 0 3211 1271 1270 #QU 0.609 #SUP 0.61 569 3.629 9.126 116.668 4 U 5.318E+04 0.000E+00 a 0 0 0 0 570 2.912 9.179 116.781 4 U 5.413E+04 0.000E+00 a 0 0 0 0 571 2.794 9.160 116.887 4 U 4.888E+04 0.000E+00 a 0 0 0 0 573 2.350 9.183 116.649 4 U 1.169E+05 0.000E+00 a 0 0 0 0 574 2.053 9.166 116.969 4 U 5.869E+04 0.000E+00 a 0 0 0 0 575 1.479 9.166 117.233 3 U 4.807E+05 0.000E+00 a 0 2970 1271 1270 #QU 0.913 #SUP 0.91 576 1.315 9.160 116.917 3 U 3.790E+04 0.000E+00 a 0 3383 1271 1270 #QU 0.561 #SUP 0.56 577 1.190 9.178 116.748 3 U 6.186E+04 0.000E+00 a 0 3290 529 528 #QU 0.521 #SUP 0.52 578 1.139 9.173 117.052 3 U 6.035E+04 0.000E+00 a 0 3271 1271 1270 #QU 0.560 #SUP 0.56 581 8.634 9.168 117.226 3 U 3.724E+05 0.000E+00 a 0 1281 1271 1270 #QU 0.908 #SUP 0.91 582 4.918 9.164 117.239 3 U 2.918E+05 0.000E+00 a 0 3107 1271 1270 #QU 0.992 #SUP 0.99 583 4.695 9.171 117.080 3 U 6.890E+05 0.000E+00 a 0 3136 1271 1270 #QU 0.729 #SUP 0.73 586 9.535 9.177 116.701 3 U 5.104E+04 0.000E+00 a 0 536 529 528 #QU 0.912 #SUP 0.91 587 4.660 8.490 122.764 3 U 1.006E+06 0.000E+00 a 0 3110 2385 2386 #QU 0.360 #SUP 0.36 588 4.435 8.453 122.534 3 U 3.349E+05 0.000E+00 a 0 3166 145 144 #QU 0.714 #SUP 0.71 589 3.785 8.450 122.459 3 U 4.900E+04 0.000E+00 a 0 3501 1627 1626 #QU 0.355 #SUP 0.36 591 2.653 8.489 122.788 3 U 1.971E+05 0.000E+00 a 0 3261 2385 2386 #VC 0.47565 #QU 0.530 #SUP 0.81 3260 2385 2386 #VC 0.52435 #QU 0.589 #SUP 0.81 592 2.408 8.448 122.565 3 U 1.048E+05 0.000E+00 a 0 3488 1627 1626 #QU 0.896 #SUP 0.90 594 2.204 8.447 122.611 4 U 1.753E+05 0.000E+00 a 0 0 0 0 595 2.045 8.450 122.562 3 U 3.409E+05 0.000E+00 a 0 3226 145 144 #VC 0.71215 #QU 0.912 #SUP 0.93 3495 1627 1626 #VC 0.28785 #QU 0.220 #SUP 0.93 596 1.910 8.492 122.754 4 U 6.569E+04 0.000E+00 a 0 0 0 0 597 1.706 8.452 122.518 3 U 4.206E+05 0.000E+00 a 0 3200 145 144 #VC 0.49717 #QU 0.763 #SUP 0.95 3589 145 144 #VC 0.50283 #QU 0.769 #SUP 0.95 599 0.798 8.457 122.591 3 U 2.600E+05 0.000E+00 a 0 4316 145 144 #QU 0.828 #SUP 0.83 601 0.680 8.450 122.546 3 U 1.947E+05 0.000E+00 a 0 3201 145 144 #QU 0.956 #SUP 0.96 602 7.569 8.459 122.886 3 U 6.192E+04 0.000E+00 a 0 441 2385 2386 #VC 0.70651 #QU 0.515 #SUP 0.64 1673 1627 1626 #VC 0.29349 #QU 0.249 #SUP 0.64 603 7.565 8.483 122.757 3 U 7.416E+04 0.000E+00 a 0 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121.106 3 U 1.380E+05 0.000E+00 a 0 3436 1205 1204 #QU 0.880 #SUP 0.88 648 7.723 8.594 121.096 3 U 1.806E+05 0.000E+00 a 0 1078 1205 1204 #QU 0.818 #SUP 0.82 650 4.885 8.590 120.991 3 U 3.879E+05 0.000E+00 a 0 2997 1205 1204 #QU 0.781 #SUP 0.78 651 4.651 8.185 107.308 4 U 1.027E+06 0.000E+00 a 0 0 0 0 653 4.064 8.182 107.293 3 U 1.084E+05 0.000E+00 a 0 3347 795 794 #QU 0.997 #SUP 1.00 654 3.488 8.189 107.376 3 U 1.225E+05 0.000E+00 a 0 3346 795 794 #QU 0.892 #SUP 0.89 655 7.267 8.190 107.381 3 U 6.601E+04 0.000E+00 a 0 2669 795 794 #QU 0.865 #SUP 0.86 657 3.222 9.711 130.461 3 U 1.779E+05 0.000E+00 a 0 3184 1334 1333 #QU 0.957 #SUP 0.96 659 2.613 9.717 130.467 3 U 1.538E+05 0.000E+00 a 0 3185 1334 1333 #QU 0.962 #SUP 0.96 660 1.891 9.712 130.545 3 U 9.748E+04 0.000E+00 a 0 3367 1334 1333 #QU 0.901 #SUP 0.90 661 0.743 9.706 130.507 3 U 1.046E+05 0.000E+00 a 0 3368 1334 1333 #VC 0.75944 #QU 0.897 #SUP 0.93 3374 1334 1333 #VC 0.24056 #QU 0.285 #SUP 0.93 662 8.629 9.712 130.510 3 U 9.853E+04 0.000E+00 a 0 899 1334 1333 #QU 0.931 #SUP 0.93 663 6.026 9.716 130.494 4 U 7.575E+04 0.000E+00 a 0 0 0 0 #QU 0.004 664 5.667 9.711 130.482 3 U 4.421E+05 0.000E+00 a 0 3150 1334 1333 #QU 0.667 #SUP 0.67 665 4.698 9.714 130.386 3 U 5.129E+04 0.000E+00 a 0 3132 1334 1333 #QU 0.631 #SUP 0.63 666 4.604 9.162 124.444 3 U 3.303E+05 0.000E+00 a 0 3124 2377 2378 #QU 0.829 #SUP 0.83 667 2.410 9.157 124.379 3 U 8.249E+04 0.000E+00 a 0 3488 2377 2378 #QU 0.929 #SUP 0.93 668 2.041 9.168 124.482 4 U 1.495E+05 0.000E+00 a 0 0 0 0 671 1.112 9.166 124.416 3 U 8.141E+04 0.000E+00 a 0 3479 2377 2378 #QU 0.880 #SUP 0.88 673 0.361 9.159 124.442 3 U 1.010E+05 0.000E+00 a 0 3481 2377 2378 #QU 0.836 #SUP 0.84 674 8.165 9.164 124.466 3 U 7.333E+04 0.000E+00 a 0 1223 2377 2378 #QU 0.859 #SUP 0.86 676 4.870 9.165 124.465 3 U 1.196E+05 0.000E+00 a 0 3165 2377 2378 #QU 0.897 #SUP 0.90 678 4.661 8.782 127.596 3 U 5.127E+04 0.000E+00 a 0 3110 2671 2672 #QU 0.458 #SUP 0.46 680 2.117 8.777 127.308 3 U 7.865E+04 0.000E+00 a 0 3337 2671 2672 #QU 0.841 #SUP 0.84 683 1.922 8.773 127.308 3 U 5.316E+04 0.000E+00 a 0 3344 2671 2672 #QU 0.575 #SUP 0.58 684 1.598 8.779 127.494 3 U 1.896E+05 0.000E+00 a 0 3264 2671 2672 #QU 0.628 #SUP 0.63 685 1.090 8.782 127.459 3 U 5.576E+04 0.000E+00 a 0 3335 2671 2672 #QU 0.250 #SUP 0.25 686 0.873 8.780 127.560 3 U 2.203E+05 0.000E+00 a 0 3213 2671 2672 #VC 0.56767 #QU 0.833 #SUP 0.91 3336 2671 2672 #VC 0.43233 #QU 0.482 #SUP 0.91 687 0.630 8.782 127.402 3 U 1.964E+05 0.000E+00 a 0 3266 2671 2672 #QU 0.810 #SUP 0.81 688 0.027 8.783 127.349 3 U 8.669E+04 0.000E+00 a 0 3265 2671 2672 #QU 0.975 #SUP 0.97 691 5.096 8.784 127.519 3 U 7.580E+04 0.000E+00 a 0 3101 2671 2672 #QU 0.681 #SUP 0.68 692 4.952 8.780 127.328 3 U 6.319E+05 0.000E+00 a 0 3159 2671 2672 #QU 0.742 #SUP 0.74 694 9.466 8.780 127.540 3 U 1.280E+05 0.000E+00 a 0 713 2671 2672 #QU 0.789 #SUP 0.79 696 2.929 8.969 120.856 3 U 5.681E+04 0.000E+00 a 0 2972 1299 1298 #VC 0.75006 #QU 0.914 #SUP 0.93 3376 1299 1298 #VC 0.24994 #QU 0.213 #SUP 0.93 697 2.351 8.971 120.984 4 U 8.633E+04 0.000E+00 a 0 0 0 0 698 2.216 8.970 120.950 4 U 1.721E+05 0.000E+00 a 0 0 0 0 699 2.023 8.973 120.914 3 U 1.810E+05 0.000E+00 a 0 3447 1299 1298 #QU 0.638 #SUP 0.64 700 1.856 8.972 120.968 3 U 9.097E+04 0.000E+00 a 0 3446 1299 1298 #QU 0.922 #SUP 0.92 701 1.617 8.972 120.969 3 U 3.045E+05 0.000E+00 a 0 3448 1299 1298 #QU 0.907 #SUP 0.91 703 1.300 8.979 120.876 3 U 7.528E+04 0.000E+00 a 0 3383 1299 1298 #QU 0.377 #SUP 0.38 706 8.634 8.974 120.843 3 U 4.715E+04 0.000E+00 a 0 1281 1299 1298 #QU 0.874 #SUP 0.87 708 6.031 8.976 120.858 3 U 4.596E+04 0.000E+00 a 0 2968 1299 1298 #QU 0.635 #SUP 0.63 709 6.008 8.970 121.104 3 U 5.120E+04 0.000E+00 a 0 2968 1299 1298 #QU 0.719 #SUP 0.72 710 5.571 8.980 120.950 4 U 9.343E+04 0.000E+00 a 0 0 0 0 #QU 0.067 712 5.380 8.971 120.966 3 U 6.786E+05 0.000E+00 a 0 3137 1299 1298 #QU 0.766 #SUP 0.77 715 5.207 8.971 121.015 3 U 5.235E+04 0.000E+00 a 0 3120 1299 1298 #QU 0.502 #SUP 0.50 716 9.534 8.970 121.004 3 U 2.379E+05 0.000E+00 a 0 930 1299 1298 #QU 0.889 #SUP 0.89 717 4.458 9.139 128.518 3 U 4.943E+05 0.000E+00 a 0 3144 570 569 #QU 0.702 #SUP 0.70 718 4.130 9.135 128.307 4 U 4.230E+04 0.000E+00 a 0 0 0 0 719 4.060 9.145 128.318 4 U 4.774E+04 0.000E+00 a 0 0 0 0 720 2.987 9.131 128.597 4 U 5.207E+04 0.000E+00 a 0 0 0 0 721 2.952 9.151 128.621 3 U 4.955E+04 0.000E+00 a 0 3392 570 569 #QU 0.714 #SUP 0.71 722 2.714 9.138 128.587 3 U 8.142E+04 0.000E+00 a 0 3391 570 569 #QU 0.664 #SUP 0.66 724 2.323 9.126 128.508 3 U 5.409E+04 0.000E+00 a 0 3300 570 569 #QU 0.992 #SUP 0.99 725 1.517 9.138 128.607 3 U 2.495E+05 0.000E+00 a 0 3305 570 569 #QU 0.965 #SUP 0.97 726 1.228 9.150 128.333 4 U 4.368E+04 0.000E+00 a 0 0 0 0 727 1.175 9.149 128.718 3 U 4.854E+04 0.000E+00 a 0 3310 570 569 #QU 0.518 #SUP 0.52 728 1.171 9.134 128.585 3 U 6.351E+04 0.000E+00 a 0 3310 570 569 #QU 0.811 #SUP 0.81 730 0.905 9.151 128.133 3 U 5.670E+04 0.000E+00 a 0 3304 570 569 #QU 0.451 #SUP 0.45 731 0.674 9.140 128.541 3 U 2.612E+05 0.000E+00 a 0 3299 570 569 #QU 0.791 #SUP 0.79 732 8.212 9.133 128.556 3 U 5.098E+04 0.000E+00 a 0 549 570 569 #QU 0.840 #SUP 0.84 733 7.736 9.143 128.526 3 U 1.732E+05 0.000E+00 a 0 1055 570 569 #QU 0.784 #SUP 0.78 734 7.111 9.136 128.577 3 U 8.252E+04 0.000E+00 a 0 3579 570 569 #QU 0.636 #SUP 0.64 735 5.359 9.139 128.532 3 U 1.133E+05 0.000E+00 a 0 3116 570 569 #QU 0.932 #SUP 0.93 736 5.093 9.133 128.502 3 U 5.633E+04 0.000E+00 a 0 3106 570 569 #QU 0.831 #SUP 0.83 738 4.345 8.428 127.765 3 U 4.893E+04 0.000E+00 a 0 3451 1357 1356 #QU 0.738 #SUP 0.74 740 2.606 8.422 127.642 3 U 5.146E+04 0.000E+00 a 0 3185 1357 1356 #QU 0.977 #SUP 0.98 741 2.114 8.438 127.894 4 U 4.685E+04 0.000E+00 a 0 0 0 0 742 1.961 8.428 127.768 3 U 9.976E+04 0.000E+00 a 0 3450 1357 1356 #QU 0.752 #SUP 0.75 743 1.588 8.433 127.625 4 U 1.076E+05 0.000E+00 a 0 0 0 0 744 6.772 8.428 127.664 3 U 2.436E+05 0.000E+00 a 0 3571 1357 1356 #QU 0.860 #SUP 0.86 745 5.622 8.433 127.728 3 U 2.290E+05 0.000E+00 a 0 3108 1357 1356 #QU 0.533 #SUP 0.53 746 5.131 8.430 127.732 4 U 5.796E+04 0.000E+00 a 0 0 0 0 752 4.652 7.618 117.869 4 U 1.034E+06 0.000E+00 a 0 0 0 0 753 4.608 7.564 117.309 4 U 1.192E+05 0.000E+00 a 0 0 0 0 754 2.655 7.616 117.993 3 U 4.417E+04 0.000E+00 a 0 3677 1761 1760 #QU 0.513 #SUP 0.51 757 1.598 7.621 117.915 3 U 1.110E+05 0.000E+00 a 0 3530 1761 1760 #QU 0.479 #SUP 0.48 758 0.892 7.565 117.353 4 U 6.667E+04 0.000E+00 a 0 0 0 0 759 5.589 7.555 117.642 4 U 4.641E+04 0.000E+00 a 0 0 0 0 761 5.234 7.620 117.800 3 U 5.705E+04 0.000E+00 a 0 3156 1761 1760 #QU 0.914 #SUP 0.91 763 4.645 9.508 118.071 3 U 6.430E+04 0.000E+00 a 0 3141 2195 2196 #QU 0.319 #SUP 0.32 766 4.108 9.495 118.142 3 U 6.021E+04 0.000E+00 a 0 3455 2195 2196 #QU 0.857 #SUP 0.86 767 1.425 9.499 118.101 3 U 1.733E+05 0.000E+00 a 0 3454 2195 2196 #QU 0.981 #SUP 0.98 769 7.207 9.486 118.194 3 U 4.592E+04 0.000E+00 a 0 2179 2195 2196 #QU 0.881 #SUP 0.88 771 6.986 9.496 118.004 4 U 6.268E+04 0.000E+00 a 0 0 0 0 772 4.645 8.467 116.007 4 U 4.570E+05 0.000E+00 a 0 0 0 0 773 3.640 8.467 116.154 3 U 3.165E+05 0.000E+00 a 0 3258 2144 2143 #QU 0.773 #SUP 0.77 774 2.068 8.469 116.126 3 U 1.721E+05 0.000E+00 a 0 3713 2144 2143 #QU 0.902 #SUP 0.90 776 1.571 8.468 116.182 3 U 1.917E+05 0.000E+00 a 0 3593 2144 2143 #QU 0.723 #SUP 0.72 777 0.854 8.466 116.109 3 U 5.240E+04 0.000E+00 a 0 3617 2144 2143 #QU 0.633 #SUP 0.63 778 0.029 8.466 116.082 3 U 1.120E+05 0.000E+00 a 0 3265 2144 2143 #QU 0.716 #SUP 0.72 780 5.271 8.466 116.156 3 U 5.913E+05 0.000E+00 a 0 3255 2144 2143 #QU 0.669 #SUP 0.67 781 4.640 8.605 121.256 3 U 1.959E+05 0.000E+00 a 0 3438 1205 1204 #QU 0.593 #SUP 0.59 782 4.427 8.618 121.257 3 U 8.793E+04 0.000E+00 a 0 3096 190 189 #QU 0.788 #SUP 0.79 783 3.886 8.627 121.316 3 U 9.753E+04 0.000E+00 a 0 3171 190 189 #QU 0.985 #SUP 0.99 784 3.677 8.632 121.373 3 U 5.103E+04 0.000E+00 a 0 3278 190 189 #QU 0.349 #SUP 0.35 785 3.084 8.632 121.415 3 U 1.724E+05 0.000E+00 a 0 3172 190 189 #QU 0.894 #SUP 0.89 786 2.170 8.605 121.014 3 U 4.940E+04 0.000E+00 a 0 3208 1205 1204 #QU 0.413 #SUP 0.41 788 2.030 8.612 120.979 3 U 5.732E+04 0.000E+00 a 0 3209 1205 1204 #QU 0.466 #SUP 0.47 789 1.478 8.605 121.065 3 U 7.829E+04 0.000E+00 a 0 2994 1205 1204 #QU 0.790 #SUP 0.79 790 0.754 8.624 121.107 3 U 1.044E+05 0.000E+00 a 0 3285 190 189 #QU 0.325 #SUP 0.32 791 0.747 8.628 121.288 3 U 1.064E+05 0.000E+00 a 0 3286 190 189 #QU 0.844 #SUP 0.84 792 4.968 8.625 121.197 3 U 1.030E+05 0.000E+00 a 0 3717 190 189 #QU 0.643 #SUP 0.64 794 4.815 8.627 121.355 3 U 3.831E+05 0.000E+00 a 0 3095 190 189 #QU 0.889 #SUP 0.89 795 4.654 8.287 125.510 4 U 1.135E+05 0.000E+00 a 0 0 0 0 796 2.887 8.280 125.124 3 U 1.806E+05 0.000E+00 a 0 3183 617 616 #QU 0.887 #SUP 0.89 797 2.690 8.275 125.132 3 U 1.089E+05 0.000E+00 a 0 3182 617 616 #QU 0.961 #SUP 0.96 798 1.595 8.268 125.395 4 U 6.057E+04 0.000E+00 a 0 0 0 0 800 1.545 8.284 125.226 3 U 5.974E+04 0.000E+00 a 0 3320 617 616 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126.211 3 U 5.013E+04 0.000E+00 a 0 3532 1787 1786 #QU 0.631 #SUP 0.63 931 1.584 9.146 126.182 3 U 1.544E+05 0.000E+00 a 0 3530 1787 1786 #QU 0.769 #SUP 0.77 932 1.432 9.145 126.165 3 U 1.910E+05 0.000E+00 a 0 3531 1787 1786 #QU 0.878 #SUP 0.88 934 1.127 9.143 126.111 3 U 1.598E+05 0.000E+00 a 0 3528 1787 1786 #QU 0.557 #SUP 0.56 936 0.758 9.148 126.001 3 U 1.161E+05 0.000E+00 a 0 3470 1787 1786 #VC 0.39878 #QU 0.356 #SUP 0.89 3538 1787 1786 #VC 0.60122 #QU 0.822 #SUP 0.89 937 0.461 9.145 126.175 3 U 7.227E+04 0.000E+00 a 0 3535 1787 1786 #QU 0.900 #SUP 0.90 938 5.242 9.143 126.142 3 U 3.811E+05 0.000E+00 a 0 3156 1787 1786 #QU 0.814 #SUP 0.81 939 9.644 9.142 126.067 1 U 9.830E+04 0.000E+00 a 0 1498 1787 1786 940 4.636 9.137 123.099 4 U 4.953E+04 0.000E+00 a 0 0 0 0 941 2.993 9.142 123.035 4 U 6.793E+04 0.000E+00 a 0 0 0 0 942 1.494 9.135 122.650 3 U 7.708E+04 0.000E+00 a 0 3313 2373 2374 #QU 0.753 #SUP 0.75 944 1.474 9.123 122.438 3 U 8.798E+04 0.000E+00 a 0 3313 2373 2374 #QU 0.605 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#QU 0.612 #SUP 0.61 1007 6.578 7.860 114.724 4 U 8.608E+04 0.000E+00 a 0 0 0 0 1009 5.336 7.861 114.667 3 U 7.923E+05 0.000E+00 a 0 3112 180 179 #QU 0.842 #SUP 0.84 1010 5.064 7.862 114.655 3 U 1.528E+05 0.000E+00 a 0 4163 180 179 #QU 0.743 #SUP 0.74 1011 4.821 7.864 114.692 3 U 1.677E+05 0.000E+00 a 0 3095 180 179 #QU 0.831 #SUP 0.83 1012 9.030 7.871 114.614 3 U 5.158E+04 0.000E+00 a 0 4079 180 179 #QU 0.697 #SUP 0.70 1013 8.611 7.859 114.663 3 U 1.949E+05 0.000E+00 a 0 4076 180 179 #QU 0.848 #SUP 0.85 1014 4.649 8.181 123.120 3 U 4.711E+04 0.000E+00 a 0 3098 549 548 #QU 0.665 #SUP 0.67 1016 2.909 9.724 127.372 3 U 7.345E+04 0.000E+00 a 0 3175 677 676 #QU 0.764 #SUP 0.76 1019 1.963 9.730 127.360 3 U 1.805E+05 0.000E+00 a 0 3328 677 676 #QU 0.963 #SUP 0.96 1020 1.762 9.730 127.412 3 U 4.527E+04 0.000E+00 a 0 3322 677 676 #QU 0.993 #SUP 0.99 1023 1.458 9.728 127.350 3 U 9.396E+04 0.000E+00 a 0 3327 677 676 #QU 0.999 #SUP 1.00 1025 1.147 9.731 127.303 3 U 1.397E+05 0.000E+00 a 0 3272 677 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7.972 121.983 4 U 1.401E+05 0.000E+00 a 0 0 0 0 1198 4.628 7.984 121.866 4 U 1.456E+05 0.000E+00 a 0 0 0 0 1200 4.432 7.975 121.989 3 U 4.853E+05 0.000E+00 a 0 3155 1718 1717 #QU 0.731 #SUP 0.73 1201 1.810 7.972 122.056 3 U 1.404E+05 0.000E+00 a 0 3514 1718 1717 #QU 0.684 #SUP 0.68 1202 1.669 7.972 121.940 3 U 1.257E+05 0.000E+00 a 0 3517 1718 1717 #QU 0.930 #SUP 0.93 1203 1.436 7.973 122.082 3 U 1.390E+05 0.000E+00 a 0 3515 1718 1717 #QU 0.791 #SUP 0.79 1204 1.023 7.971 122.098 3 U 6.150E+04 0.000E+00 a 0 3510 1718 1717 #QU 0.837 #SUP 0.84 1205 0.771 7.972 121.929 3 U 1.730E+05 0.000E+00 a 0 3509 1718 1717 #QU 0.892 #SUP 0.89 1207 0.494 7.959 122.124 3 U 4.544E+04 0.000E+00 a 0 3535 1718 1717 #QU 0.330 #SUP 0.33 1210 5.247 7.975 121.938 3 U 1.293E+05 0.000E+00 a 0 3102 1718 1717 #QU 0.729 #SUP 0.73 1212 4.259 7.514 119.663 3 U 5.295E+05 0.000E+00 a 0 3093 1554 1553 #QU 0.663 #SUP 0.66 1213 4.021 7.511 119.681 3 U 4.407E+04 0.000E+00 a 0 3522 1554 1553 #QU 0.750 #SUP 0.75 1215 3.736 7.547 119.918 4 U 5.080E+04 0.000E+00 a 0 0 0 0 1217 3.708 7.527 119.649 3 U 7.590E+04 0.000E+00 a 0 3229 73 72 #VC 0.59411 #QU 0.814 #SUP 0.91 3473 1554 1553 #VC 0.40589 #QU 0.501 #SUP 0.91 1218 2.918 7.535 119.903 4 U 1.728E+05 0.000E+00 a 0 0 0 0 1219 2.832 7.517 119.547 4 U 1.264E+05 0.000E+00 a 0 0 0 0 1222 2.499 7.508 119.627 3 U 5.017E+04 0.000E+00 a 0 3194 73 72 #QU 0.312 #SUP 0.31 1224 2.347 7.538 119.950 3 U 1.908E+05 0.000E+00 a 0 3197 73 72 #QU 0.599 #SUP 0.60 1225 2.124 7.540 119.957 3 U 1.527E+05 0.000E+00 a 0 3196 73 72 #QU 0.921 #SUP 0.92 1227 1.477 7.516 119.631 3 U 1.311E+05 0.000E+00 a 0 2970 1554 1553 #QU 0.860 #SUP 0.86 1228 1.258 7.509 119.568 4 U 6.101E+04 0.000E+00 a 0 0 0 0 1229 1.096 7.514 119.663 3 U 8.363E+05 0.000E+00 a 0 3195 1554 1553 #QU 0.927 #SUP 0.93 1230 0.806 7.532 119.890 3 U 8.165E+04 0.000E+00 a 0 4047 73 72 #QU 0.256 #SUP 0.26 1231 0.780 7.516 119.569 3 U 7.398E+04 0.000E+00 a 0 4047 73 72 #QU 0.365 #SUP 0.36 1232 0.508 7.503 119.649 3 U 5.239E+04 0.000E+00 a 0 3219 1554 1553 #QU 0.884 #SUP 0.88 1233 6.219 7.528 119.766 4 U 3.957E+04 0.000E+00 a 0 0 0 0 #QU 0.029 1234 5.223 7.518 119.733 4 U 8.178E+04 0.000E+00 a 0 0 0 0 1236 4.877 7.514 119.678 3 U 2.593E+05 0.000E+00 a 0 3153 1554 1553 #QU 0.853 #SUP 0.85 1238 4.695 7.514 119.756 4 U 2.991E+05 0.000E+00 a 0 0 0 0 #QU 0.005 1239 9.460 7.514 119.668 3 U 1.384E+05 0.000E+00 a 0 1540 1554 1553 #QU 0.947 #SUP 0.95 1240 8.746 7.514 119.664 3 U 5.374E+04 0.000E+00 a 0 1533 1554 1553 #QU 0.956 #SUP 0.96 1242 8.568 7.508 119.592 3 U 9.350E+04 0.000E+00 a 0 1564 1554 1553 #QU 1.000 #SUP 1.00 1243 8.211 7.513 119.683 3 U 1.237E+05 0.000E+00 a 0 1744 1554 1553 #QU 0.943 #SUP 0.94 1244 8.006 7.518 119.564 4 U 4.432E+04 0.000E+00 a 0 0 0 0 1245 2.909 7.985 119.316 3 U 2.009E+05 0.000E+00 a 0 3178 651 650 #QU 0.900 #SUP 0.90 1246 2.760 7.980 119.362 3 U 1.580E+05 0.000E+00 a 0 3179 651 650 #QU 0.910 #SUP 0.91 1247 1.944 7.980 119.241 3 U 1.419E+05 0.000E+00 a 0 3323 651 650 #QU 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1237 1236 #QU 0.779 #SUP 0.78 1278 0.509 9.281 109.274 3 U 7.277E+04 0.000E+00 a 0 3436 1237 1236 #QU 0.619 #SUP 0.62 1279 0.374 9.281 109.268 3 U 9.653E+04 0.000E+00 a 0 3481 1237 1236 #QU 0.731 #SUP 0.73 1280 8.956 9.289 109.111 4 U 4.669E+04 0.000E+00 a 0 0 0 0 1281 8.769 9.281 109.289 3 U 2.228E+05 0.000E+00 a 0 1032 1237 1236 #QU 0.905 #SUP 0.90 1282 8.161 9.281 109.134 3 U 4.772E+04 0.000E+00 a 0 1223 1237 1236 #QU 0.991 #SUP 0.99 1283 7.752 9.285 109.318 3 U 4.173E+04 0.000E+00 a 0 1055 1237 1236 #QU 0.499 #SUP 0.50 1284 6.619 9.279 109.303 3 U 9.416E+04 0.000E+00 a 0 3569 1237 1236 #QU 0.905 #SUP 0.90 1285 5.526 9.280 109.157 4 U 7.378E+04 0.000E+00 a 0 0 0 0 1286 5.385 9.280 109.230 3 U 7.039E+05 0.000E+00 a 0 3135 1237 1236 #QU 0.505 #SUP 0.50 1287 5.035 9.278 109.286 3 U 1.039E+05 0.000E+00 a 0 3147 1237 1236 #QU 0.453 #SUP 0.45 1288 4.851 9.280 109.265 3 U 1.882E+05 0.000E+00 a 0 3445 1237 1236 #QU 0.981 #SUP 0.98 1289 3.983 8.941 115.913 3 U 1.570E+05 0.000E+00 a 0 3274 1520 1519 #QU 0.839 #SUP 0.84 1290 2.014 8.948 115.901 3 U 8.535E+04 0.000E+00 a 0 3447 1520 1519 #QU 0.525 #SUP 0.53 1291 1.851 8.947 115.945 3 U 5.421E+04 0.000E+00 a 0 3446 1520 1519 #QU 0.776 #SUP 0.78 1292 1.481 8.942 115.874 3 U 4.184E+05 0.000E+00 a 0 2970 1520 1519 #VC 0.67473 #QU 0.768 #SUP 0.86 3217 1520 1519 #VC 0.32527 #QU 0.406 #SUP 0.86 1293 1.129 8.946 115.804 3 U 1.293E+05 0.000E+00 a 0 3271 1520 1519 #QU 0.830 #SUP 0.83 1295 5.195 8.947 115.831 4 U 1.863E+05 0.000E+00 a 0 0 0 0 1296 4.916 8.944 115.867 3 U 5.788E+05 0.000E+00 a 0 3138 1520 1519 #QU 0.605 #SUP 0.61 1299 4.130 8.553 124.914 3 U 1.197E+05 0.000E+00 a 0 3289 511 510 #QU 0.918 #SUP 0.92 1300 2.323 8.556 124.973 3 U 2.124E+05 0.000E+00 a 0 3293 511 510 #VC 0.35855 #QU 0.447 #SUP 0.84 3300 511 510 #VC 0.64145 #QU 0.710 #SUP 0.84 1301 1.180 8.552 124.931 3 U 1.593E+05 0.000E+00 a 0 3290 511 510 #QU 0.961 #SUP 0.96 1302 0.686 8.556 124.900 3 U 1.531E+05 0.000E+00 a 0 3299 511 510 #QU 0.633 #SUP 0.63 1303 8.215 8.553 124.904 3 U 9.654E+04 0.000E+00 a 0 549 511 510 #QU 0.704 #SUP 0.70 1304 5.453 8.553 124.908 3 U 5.580E+05 0.000E+00 a 0 3128 511 510 #QU 0.748 #SUP 0.75 1305 9.678 8.552 124.915 3 U 5.486E+04 0.000E+00 a 0 498 511 510 #QU 0.846 #SUP 0.85 1306 9.178 8.551 124.971 3 U 4.966E+04 0.000E+00 a 0 529 511 510 #QU 0.900 #SUP 0.90 1307 4.647 8.207 110.959 4 U 6.638E+04 0.000E+00 a 0 0 0 0 1308 4.606 8.202 110.781 4 U 5.885E+04 0.000E+00 a 0 0 0 0 1309 4.386 8.212 110.831 3 U 2.102E+05 0.000E+00 a 0 3279 420 419 #QU 0.931 #SUP 0.93 1310 4.236 8.212 110.832 3 U 2.612E+05 0.000E+00 a 0 3273 420 419 #QU 0.554 #SUP 0.55 1311 3.689 8.210 110.806 3 U 2.397E+05 0.000E+00 a 0 3278 420 419 #QU 0.631 #SUP 0.63 1313 1.165 8.211 110.868 3 U 1.579E+05 0.000E+00 a 0 3272 420 419 #QU 0.944 #SUP 0.94 1315 0.785 8.210 110.846 3 U 2.299E+05 0.000E+00 a 0 3285 420 419 #QU 0.749 #SUP 0.75 1316 5.434 8.218 110.895 4 U 5.667E+04 0.000E+00 a 0 0 0 0 #QU 0.005 1317 5.187 8.210 110.841 3 U 4.836E+05 0.000E+00 a 0 3113 420 419 #QU 0.862 #SUP 0.86 1318 4.938 8.206 110.849 3 U 8.089E+04 0.000E+00 a 0 3129 420 419 #QU 0.608 #SUP 0.61 1319 9.552 8.210 110.787 3 U 1.147E+05 0.000E+00 a 0 427 420 419 #QU 0.989 #SUP 0.99 1320 4.654 7.756 115.011 4 U 1.057E+05 0.000E+00 a 0 0 0 0 1321 4.348 7.749 114.803 3 U 3.377E+05 0.000E+00 a 0 3464 2353 2354 #QU 0.862 #SUP 0.86 1322 3.811 7.755 114.828 4 U 4.574E+04 0.000E+00 a 0 0 0 0 1324 2.964 7.756 114.910 3 U 7.776E+04 0.000E+00 a 0 3462 2353 2354 #QU 0.604 #SUP 0.60 1328 2.813 7.741 114.696 3 U 5.205E+04 0.000E+00 a 0 3463 2353 2354 #QU 0.989 #SUP 0.99 1329 1.798 7.745 114.838 4 U 5.934E+04 0.000E+00 a 0 0 0 0 1330 1.588 7.755 115.012 4 U 5.398E+04 0.000E+00 a 0 0 0 0 1332 1.375 7.747 114.852 4 U 5.503E+04 0.000E+00 a 0 0 0 0 1333 1.246 7.753 114.871 3 U 1.002E+05 0.000E+00 a 0 3666 2353 2354 #QU 0.536 #SUP 0.54 1334 7.379 7.748 114.897 3 U 1.200E+05 0.000E+00 a 0 2742 2353 2354 #QU 0.625 #SUP 0.62 1335 7.146 7.744 114.561 4 U 5.546E+04 0.000E+00 a 0 0 0 0 1336 7.003 7.746 114.756 4 U 1.812E+05 0.000E+00 a 0 0 0 0 1338 1.505 9.655 133.601 3 U 1.776E+05 0.000E+00 a 0 3217 1498 1497 #QU 0.883 #SUP 0.88 1340 1.025 9.659 133.454 3 U 6.967E+04 0.000E+00 a 0 3469 1498 1497 #QU 0.813 #SUP 0.81 1341 0.784 9.651 133.671 3 U 1.708E+05 0.000E+00 a 0 3470 1498 1497 #VC 0.52731 #QU 0.721 #SUP 0.83 3538 1498 1497 #VC 0.47269 #QU 0.376 #SUP 0.83 1342 0.467 9.656 133.618 3 U 1.665E+05 0.000E+00 a 0 3220 1498 1497 #VC 0.47969 #QU 0.488 #SUP 0.69 3535 1498 1497 #VC 0.52031 #QU 0.404 #SUP 0.69 1343 9.337 9.659 133.526 3 U 4.648E+04 0.000E+00 a 0 1480 1498 1497 #QU 0.787 #SUP 0.79 1344 9.156 9.660 133.591 1 U 8.645E+04 0.000E+00 a 0 1787 1498 1497 1345 4.929 9.653 133.571 3 U 1.283E+05 0.000E+00 a 0 3138 1498 1497 #QU 0.888 #SUP 0.89 1346 4.740 9.654 133.614 3 U 3.211E+05 0.000E+00 a 0 3151 1498 1497 #QU 0.821 #SUP 0.82 1348 4.436 8.613 119.880 3 U 1.205E+05 0.000E+00 a 0 3155 1697 1696 #QU 0.825 #SUP 0.82 1350 2.728 8.607 119.881 3 U 8.515E+04 0.000E+00 a 0 3503 1697 1696 #QU 0.982 #SUP 0.98 1352 2.526 8.608 119.960 3 U 1.605E+05 0.000E+00 a 0 3504 1697 1696 #QU 0.942 #SUP 0.94 1353 1.616 8.607 119.931 3 U 1.414E+05 0.000E+00 a 0 3505 1697 1696 #QU 0.968 #SUP 0.97 1354 1.442 8.609 119.785 3 U 1.543E+05 0.000E+00 a 0 3506 1697 1696 #QU 0.556 #SUP 0.56 1355 1.280 8.597 119.945 4 U 4.662E+04 0.000E+00 a 0 0 0 0 1358 8.254 8.607 119.926 3 U 1.352E+05 0.000E+00 a 0 1587 1697 1696 #QU 0.883 #SUP 0.88 1359 5.257 8.608 119.942 3 U 3.897E+05 0.000E+00 a 0 3154 1697 1696 #QU 0.890 #SUP 0.89 1360 4.882 8.609 119.921 3 U 8.882E+04 0.000E+00 a 0 3165 1697 1696 #QU 0.661 #SUP 0.66 1361 4.833 8.615 120.103 3 U 6.844E+04 0.000E+00 a 0 3165 1697 1696 #QU 0.216 #SUP 0.22 1362 4.651 8.402 118.934 3 U 1.281E+06 0.000E+00 a 0 2756 1663 1662 #QU 0.701 #SUP 0.70 1363 3.866 8.382 118.983 4 U 1.234E+05 0.000E+00 a 0 0 0 0 #QU 0.144 1364 3.613 8.400 118.810 3 U 5.067E+04 0.000E+00 a 0 3109 1663 1662 #QU 0.788 #SUP 0.79 1365 2.909 8.384 118.926 3 U 2.153E+05 0.000E+00 a 0 3178 641 640 #QU 0.939 #SUP 0.94 1366 2.757 8.382 118.932 3 U 2.722E+05 0.000E+00 a 0 3179 641 640 #VC 0.59861 #QU 0.960 #SUP 0.98 3500 1663 1662 #VC 0.40139 #QU 0.552 #SUP 0.98 1367 2.275 8.400 118.949 3 U 2.032E+05 0.000E+00 a 0 3489 1663 1662 #QU 0.604 #SUP 0.60 1368 1.907 8.388 119.044 3 U 4.742E+04 0.000E+00 a 0 3496 1663 1662 #QU 0.651 #SUP 0.65 1370 1.296 8.382 118.897 3 U 3.942E+05 0.000E+00 a 0 3321 641 640 #QU 0.953 #SUP 0.95 1371 0.978 8.405 118.873 3 U 1.765E+05 0.000E+00 a 0 3490 1663 1662 #QU 0.723 #SUP 0.72 1372 0.811 8.393 118.781 3 U 5.168E+04 0.000E+00 a 0 3330 641 640 #QU 0.567 #SUP 0.57 1373 7.984 8.383 118.976 3 U 4.657E+05 0.000E+00 a 0 651 641 640 #QU 0.955 #SUP 0.95 1374 7.553 8.397 118.901 3 U 8.450E+04 0.000E+00 a 0 1673 1663 1662 #QU 0.870 #SUP 0.87 1375 4.930 8.380 118.933 3 U 1.901E+05 0.000E+00 a 0 3129 641 640 #QU 0.963 #SUP 0.96 1377 4.797 8.382 118.948 3 U 3.547E+05 0.000E+00 a 0 3099 641 640 #QU 0.809 #SUP 0.81 1379 9.212 8.383 119.020 3 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0.327 #SUP 0.53 1390 0.760 8.686 127.832 4 U 5.847E+04 0.000E+00 a 0 0 0 0 1391 4.950 8.709 127.438 4 U 7.361E+04 0.000E+00 a 0 0 0 0 1392 2.109 9.482 130.021 3 U 1.861E+05 0.000E+00 a 0 3337 713 712 #QU 0.959 #SUP 0.96 1393 1.596 9.483 130.156 3 U 4.358E+04 0.000E+00 a 0 3264 713 712 #QU 0.567 #SUP 0.57 1395 1.036 9.482 129.945 3 U 1.927E+05 0.000E+00 a 0 3338 713 712 #QU 0.820 #SUP 0.82 1396 0.874 9.482 129.931 3 U 2.966E+05 0.000E+00 a 0 3336 713 712 #VC 0.56613 #QU 0.912 #SUP 0.97 3339 713 712 #VC 0.43387 #QU 0.630 #SUP 0.97 1397 0.028 9.488 130.058 3 U 3.982E+04 0.000E+00 a 0 3265 713 712 #QU 0.844 #SUP 0.84 1398 8.797 9.482 129.880 3 U 1.192E+05 0.000E+00 a 0 2671 713 712 #QU 0.878 #SUP 0.88 1399 5.009 9.481 129.953 3 U 4.091E+05 0.000E+00 a 0 3130 713 712 #QU 0.792 #SUP 0.79 1401 3.345 9.211 120.649 3 U 8.879E+04 0.000E+00 a 0 3375 937 936 #QU 0.969 #SUP 0.97 1403 2.928 9.214 120.762 3 U 3.563E+05 0.000E+00 a 0 2972 937 936 #VC 0.62608 #QU 0.897 #SUP 0.95 3376 937 936 #VC 0.37392 #QU 0.471 #SUP 0.95 1405 1.930 9.206 120.727 3 U 5.577E+04 0.000E+00 a 0 3323 937 936 #QU 0.945 #SUP 0.95 1406 1.787 9.216 120.844 3 U 5.782E+04 0.000E+00 a 0 3322 937 936 #QU 0.755 #SUP 0.76 1408 1.293 9.213 120.759 3 U 2.948E+05 0.000E+00 a 0 3321 937 936 #QU 0.934 #SUP 0.93 1410 0.844 9.208 120.767 3 U 1.231E+05 0.000E+00 a 0 3330 937 936 #QU 0.952 #SUP 0.95 1412 7.989 9.209 120.729 3 U 1.198E+05 0.000E+00 a 0 651 937 936 #QU 0.968 #SUP 0.97 1413 7.123 9.215 120.778 3 U 2.070E+05 0.000E+00 a 0 3583 937 936 #QU 0.849 #SUP 0.85 1414 5.587 9.215 120.746 3 U 2.201E+05 0.000E+00 a 0 3100 937 936 #QU 0.416 #SUP 0.42 1416 5.482 9.212 120.744 3 U 3.220E+05 0.000E+00 a 0 2971 937 936 #QU 0.641 #SUP 0.64 1417 4.649 8.511 126.623 4 U 5.182E+05 0.000E+00 a 0 0 0 0 1419 4.160 8.510 126.623 3 U 3.633E+05 0.000E+00 a 0 3157 2329 2330 #QU 0.493 #SUP 0.49 1421 2.447 8.516 126.708 3 U 1.038E+05 0.000E+00 a 0 3353 2329 2330 #QU 0.374 #SUP 0.37 1424 2.232 8.514 126.708 3 U 5.388E+04 0.000E+00 a 0 3352 2329 2330 #QU 0.394 #SUP 0.39 1425 2.226 8.516 126.484 3 U 7.651E+04 0.000E+00 a 0 3352 2329 2330 #QU 0.393 #SUP 0.39 1426 1.964 8.519 126.708 3 U 2.066E+05 0.000E+00 a 0 3351 2329 2330 #QU 0.392 #SUP 0.39 1427 1.974 8.511 126.484 3 U 2.409E+05 0.000E+00 a 0 3351 2329 2330 #QU 0.646 #SUP 0.65 1428 1.843 8.517 126.708 3 U 6.289E+04 0.000E+00 a 0 3348 2329 2330 #QU 0.278 #SUP 0.28 1429 1.824 8.519 126.484 3 U 5.860E+04 0.000E+00 a 0 3348 2329 2330 #QU 0.541 #SUP 0.54 1432 4.331 7.378 112.993 3 U 7.407E+04 0.000E+00 a 0 3464 2742 2743 #QU 0.973 #SUP 0.97 1433 3.245 7.388 112.631 4 U 7.316E+04 0.000E+00 a 0 0 0 0 1435 2.991 7.359 112.857 3 U 6.936E+04 0.000E+00 a 0 3465 2742 2743 #QU 0.498 #SUP 0.50 1438 2.890 7.388 112.572 4 U 1.078E+05 0.000E+00 a 0 0 0 0 1440 2.829 7.363 112.816 3 U 5.158E+04 0.000E+00 a 0 3463 2742 2743 #QU 0.774 #SUP 0.77 1442 2.173 7.394 112.520 4 U 5.361E+04 0.000E+00 a 0 0 0 0 1443 6.913 7.389 112.684 4 U 6.782E+05 0.000E+00 a 0 0 0 0 1444 5.575 7.360 112.931 3 U 6.266E+04 0.000E+00 a 0 3466 2742 2743 #QU 0.587 #SUP 0.59 1445 7.727 7.375 113.026 3 U 8.294E+04 0.000E+00 a 0 2353 2742 2743 #QU 0.790 #SUP 0.79 1446 7.559 8.473 122.999 3 U 6.394E+04 0.000E+00 a 0 441 2385 2386 #QU 0.716 #SUP 0.72 1449 2.194 6.897 113.199 4 U 4.326E+04 0.000E+00 a 0 0 0 0 1451 2.065 6.894 113.188 4 U 4.377E+04 0.000E+00 a 0 0 0 0 1453 7.203 6.873 114.008 4 U 8.750E+05 0.000E+00 a 0 0 0 0 1454 4.630 8.247 125.828 3 U 9.562E+04 0.000E+00 a 0 3124 1587 1586 #QU 0.879 #SUP 0.88 1455 2.589 8.244 125.887 3 U 4.998E+04 0.000E+00 a 0 3393 1587 1586 #QU 0.793 #SUP 0.79 1458 1.629 8.246 125.728 3 U 6.988E+04 0.000E+00 a 0 3505 1587 1586 #QU 0.746 #SUP 0.75 1459 1.438 8.246 125.855 3 U 1.170E+05 0.000E+00 a 0 3477 1587 1586 #QU 0.957 #SUP 0.96 1461 1.003 8.246 125.922 3 U 8.362E+04 0.000E+00 a 0 3478 1587 1586 #QU 0.676 #SUP 0.68 1462 0.765 8.248 125.725 4 U 6.884E+04 0.000E+00 a 0 0 0 0 1464 0.480 8.252 125.874 3 U 1.501E+05 0.000E+00 a 0 3480 1587 1586 #QU 0.635 #SUP 0.64 1465 6.838 8.259 125.595 3 U 4.428E+04 0.000E+00 a 0 3573 1587 1586 #QU 0.727 #SUP 0.73 1466 5.211 8.235 126.023 3 U 7.889E+04 0.000E+00 a 0 3102 1587 1586 #QU 0.555 #SUP 0.56 1467 5.037 8.248 125.770 3 U 3.424E+05 0.000E+00 a 0 3122 1587 1586 #QU 0.771 #SUP 0.77 1468 4.825 8.246 125.618 3 U 4.835E+04 0.000E+00 a 0 3445 1587 1586 #QU 0.523 #SUP 0.52 1469 8.620 8.256 125.861 3 U 1.286E+05 0.000E+00 a 0 1697 1587 1586 #QU 0.721 #SUP 0.72 1470 4.655 9.672 119.941 4 U 1.688E+05 0.000E+00 a 0 0 0 0 1471 4.132 9.661 119.971 3 U 1.246E+05 0.000E+00 a 0 3289 498 497 #QU 0.942 #SUP 0.94 1472 3.028 9.660 119.927 3 U 6.177E+04 0.000E+00 a 0 3204 498 497 #QU 0.762 #SUP 0.76 1473 2.870 9.677 119.921 3 U 4.717E+04 0.000E+00 a 0 3203 498 497 #QU 0.735 #SUP 0.73 1474 2.187 9.668 119.909 3 U 4.348E+04 0.000E+00 a 0 3287 498 497 #QU 0.615 #SUP 0.61 1475 1.186 9.665 119.880 3 U 1.260E+05 0.000E+00 a 0 3290 498 497 #QU 0.974 #SUP 0.97 1476 0.761 9.664 119.947 3 U 4.307E+05 0.000E+00 a 0 3288 498 497 #QU 0.844 #SUP 0.84 1477 9.255 9.661 119.929 3 U 1.533E+05 0.000E+00 a 0 107 498 497 #QU 0.995 #SUP 1.00 1480 8.541 9.666 119.969 3 U 5.592E+04 0.000E+00 a 0 511 498 497 #QU 0.970 #SUP 0.97 1481 5.469 9.665 119.810 3 U 1.476E+05 0.000E+00 a 0 3128 498 497 #QU 0.770 #SUP 0.77 1483 4.891 9.665 119.937 3 U 6.177E+05 0.000E+00 a 0 3097 498 497 #QU 0.741 #SUP 0.74 1484 4.659 8.704 117.350 3 U 2.873E+05 0.000E+00 a 0 3146 2661 2662 #QU 0.979 #SUP 0.98 1485 2.396 8.707 117.328 3 U 5.976E+04 0.000E+00 a 0 3361 2661 2662 #QU 0.650 #SUP 0.65 1487 2.362 8.710 117.492 3 U 5.412E+04 0.000E+00 a 0 3361 2661 2662 #QU 0.823 #SUP 0.82 1489 2.145 8.701 117.219 3 U 2.101E+05 0.000E+00 a 0 3360 2661 2662 #QU 0.999 #SUP 1.00 1490 1.964 8.706 117.335 4 U 1.227E+05 0.000E+00 a 0 0 0 0 1491 1.729 8.707 117.537 3 U 4.894E+04 0.000E+00 a 0 4064 2661 2662 #QU 0.569 #SUP 0.57 1493 1.494 8.702 117.485 3 U 1.616E+05 0.000E+00 a 0 3345 2661 2662 #QU 0.340 #SUP 0.34 1495 1.462 8.698 117.244 4 U 1.468E+05 0.000E+00 a 0 0 0 0 #QU 0.184 1500 0.527 8.702 117.283 4 U 6.860E+04 0.000E+00 a 0 0 0 0 #QU 0.002 1501 7.125 8.702 117.250 3 U 2.793E+05 0.000E+00 a 0 2340 2661 2662 #QU 0.943 #SUP 0.94 1502 9.437 8.704 117.209 3 U 6.703E+04 0.000E+00 a 0 834 2661 2662 #QU 0.953 #SUP 0.95 1503 9.417 8.658 117.139 4 U 3.941E+04 0.000E+00 a 0 0 0 0 1504 4.654 8.041 107.052 4 U 4.463E+05 0.000E+00 a 0 0 0 0 1505 4.456 8.043 107.098 3 U 7.843E+04 0.000E+00 a 0 3403 1156 1155 #QU 0.588 #SUP 0.59 1506 4.153 8.038 107.060 3 U 2.098E+05 0.000E+00 a 0 3401 1156 1155 #QU 0.958 #SUP 0.96 1508 3.845 8.039 107.032 3 U 3.032E+05 0.000E+00 a 0 3402 1156 1155 #QU 0.945 #SUP 0.94 1509 7.707 8.040 107.029 3 U 2.893E+05 0.000E+00 a 0 1163 1156 1155 #QU 0.852 #SUP 0.85 1510 4.651 7.707 112.268 4 U 7.755E+05 0.000E+00 a 0 0 0 0 1511 2.904 7.708 112.228 3 U 1.331E+05 0.000E+00 a 0 3280 3610 3611 #QU 0.934 #SUP 0.93 1512 2.603 7.709 112.143 3 U 8.247E+04 0.000E+00 a 0 3281 3610 3611 #QU 0.796 #SUP 0.80 1513 6.869 7.709 112.224 4 U 4.366E+04 0.000E+00 a 0 0 0 0 1514 6.728 7.707 112.281 4 U 1.372E+06 0.000E+00 a 0 0 0 0 1515 4.657 7.544 113.644 3 U 9.664E+05 0.000E+00 a 0 2756 1673 1672 #VC 0.25552 #QU 0.264 #SUP 0.99 3502 1673 1672 #VC 0.74448 #QU 0.983 #SUP 0.99 1516 3.781 7.546 113.732 3 U 1.779E+05 0.000E+00 a 0 3501 1673 1672 #QU 0.806 #SUP 0.81 1517 2.778 7.545 113.716 3 U 4.869E+04 0.000E+00 a 0 3500 1673 1672 #QU 0.997 #SUP 1.00 1518 2.767 7.536 113.536 3 U 4.315E+04 0.000E+00 a 0 3500 1673 1672 #QU 0.921 #SUP 0.92 1520 2.255 7.547 113.692 3 U 9.040E+04 0.000E+00 a 0 3489 1673 1672 #QU 0.732 #SUP 0.73 1521 2.165 7.560 113.716 4 U 6.519E+04 0.000E+00 a 0 0 0 0 1524 2.073 7.575 113.329 4 U 5.230E+04 0.000E+00 a 0 0 0 0 1525 1.904 7.548 113.661 3 U 7.924E+04 0.000E+00 a 0 3496 1673 1672 #QU 0.665 #SUP 0.67 1527 0.963 7.541 113.622 3 U 5.727E+04 0.000E+00 a 0 3490 1673 1672 #QU 0.893 #SUP 0.89 1528 4.813 7.552 113.735 3 U 4.404E+04 0.000E+00 a 0 3491 1673 1672 #QU 0.928 #SUP 0.93 1529 8.411 7.544 113.746 3 U 2.491E+05 0.000E+00 a 0 1663 1673 1672 #QU 0.636 #SUP 0.64 1530 6.234 7.532 119.649 4 U 3.549E+04 0.000E+00 a 0 0 0 0 #QU 0.021 1531 4.565 7.531 119.778 3 U 1.746E+05 0.000E+00 a 0 3199 73 72 #QU 0.958 #SUP 0.96 ; 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 . . . 4.7 . . 34261 5 2 . . N 15 N . folded 26 ppm . . . 119 . . 34261 5 3 . . H 1 HN . . 13.6 ppm . . . 4.7 . . 34261 5 stop_ save_ save_spectral_peak_list_6 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_6 _Spectral_peak_list.Entry_ID 34261 _Spectral_peak_list.ID 6 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 19 _Spectral_peak_list.Experiment_name '3D 13C,15N-filtered, 15N edited 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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _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 12 0.871 8.601 120.028 4 U 8.382E+04 0.000E+00 a 0 0 0 0 72 2.893 8.973 125.061 3 U 1.317E+05 0.000E+00 a 0 3203 867 866 #QU 0.848 #SUP 0.85 74 2.519 8.959 124.909 3 U 9.802E+04 0.000E+00 a 0 4179 867 866 #QU 0.788 #SUP 0.79 79 1.714 8.963 125.048 4 U 1.912E+05 0.000E+00 a 0 0 0 0 81 0.752 8.978 125.041 4 U 2.816E+05 0.000E+00 a 0 0 0 0 83 6.877 8.970 125.066 3 U 1.697E+05 0.000E+00 a 0 4016 867 866 #QU 0.987 #SUP 0.99 84 5.789 8.969 125.074 3 U 3.204E+05 0.000E+00 a 0 4015 867 866 #QU 0.869 #SUP 0.87 102 8.169 7.386 112.846 4 U 6.471E+04 0.000E+00 a 0 0 0 0 110 2.455 8.525 126.101 4 U 8.168E+04 0.000E+00 a 0 0 0 0 176 5.005 8.515 115.494 3 U 5.746E+05 0.000E+00 a 0 3717 200 199 #QU 0.895 #SUP 0.90 185 0.713 8.607 119.157 3 U 9.920E+04 0.000E+00 a 0 3365 881 880 #QU 0.854 #SUP 0.85 203 1.942 8.780 127.315 3 U 2.485E+05 0.000E+00 a 0 3344 2671 2672 #QU 0.758 #SUP 0.76 249 0.798 7.399 118.794 4 U 1.353E+05 0.000E+00 a 0 0 0 0 352 6.214 7.719 123.057 4 U 7.303E+04 0.000E+00 a 0 0 0 0 406 1.961 8.447 122.522 3 U 2.816E+05 0.000E+00 a 0 4046 145 144 #QU 0.881 #SUP 0.88 408 1.675 8.452 122.530 3 U 2.100E+05 0.000E+00 a 0 3227 145 144 #VC 0.53468 #QU 0.986 #SUP 1.00 3670 1627 1626 #VC 0.46532 #QU 0.857 #SUP 1.00 414 0.795 8.447 122.518 3 U 5.812E+05 0.000E+00 a 0 4316 145 144 #QU 0.864 #SUP 0.86 438 1.678 9.259 127.558 3 U 9.672E+04 0.000E+00 a 0 3589 107 106 #QU 0.565 #SUP 0.56 439 0.754 9.258 127.575 3 U 1.920E+05 0.000E+00 a 0 3288 107 106 #QU 0.395 #SUP 0.39 441 -0.488 9.253 127.642 4 U 7.643E+04 0.000E+00 a 0 0 0 0 455 1.772 8.704 117.229 3 U 9.463E+04 0.000E+00 a 0 4064 2661 2662 #QU 0.890 #SUP 0.89 458 0.667 8.698 117.238 3 U 1.195E+05 0.000E+00 a 0 4314 2661 2662 #QU 0.806 #SUP 0.81 474 6.301 7.742 124.513 4 U 1.099E+05 0.000E+00 a 0 0 0 0 597 2.113 7.118 117.609 3 U 7.600E+04 0.000E+00 a 0 3360 2340 2341 #QU 0.444 #SUP 0.44 610 1.924 8.989 126.701 3 U 1.872E+05 0.000E+00 a 0 3344 744 743 #QU 0.725 #SUP 0.73 620 2.144 9.433 114.487 4 U 1.640E+05 0.000E+00 a 0 0 0 0 622 1.977 9.439 114.374 3 U 1.109E+05 0.000E+00 a 0 3351 834 833 #QU 0.810 #SUP 0.81 623 1.759 9.438 114.450 3 U 1.714E+05 0.000E+00 a 0 4064 834 833 #QU 0.623 #SUP 0.62 724 9.895 6.790 111.659 4 U 8.585E+04 0.000E+00 a 0 0 0 0 861 0.738 8.648 127.722 3 U 8.406E+04 0.000E+00 a 0 3286 166 165 #VC 0.49346 #QU 0.620 #SUP 0.75 3288 166 165 #VC 0.50654 #QU 0.350 #SUP 0.75 890 0.777 9.659 119.905 3 U 1.001E+05 0.000E+00 a 0 3237 498 497 #VC 0.51008 #QU 0.512 #SUP 0.85 3288 498 497 #VC 0.48992 #QU 0.693 #SUP 0.85 927 0.806 7.544 119.951 3 U 1.881E+05 0.000E+00 a 0 4047 73 72 #QU 0.253 #SUP 0.25 945 1.928 7.580 118.477 3 U 1.495E+05 0.000E+00 a 0 3344 441 440 #QU 0.383 #SUP 0.38 970 4.999 8.624 121.370 3 U 2.422E+05 0.000E+00 a 0 3717 190 189 #QU 0.968 #SUP 0.97 1028 4.667 9.513 117.892 4 U 1.164E+05 0.000E+00 a 0 0 0 0 1072 4.149 7.861 114.573 4 U 1.156E+05 0.000E+00 a 0 0 0 0 1074 3.179 7.860 114.698 4 U 9.315E+04 0.000E+00 a 0 0 0 0 1075 2.802 7.855 114.709 3 U 1.548E+05 0.000E+00 a 0 4081 180 179 #QU 0.651 #SUP 0.65 1083 1.780 7.864 114.665 3 U 1.620E+05 0.000E+00 a 0 3586 180 179 #QU 0.831 #SUP 0.83 1084 1.577 7.860 114.568 4 U 1.153E+05 0.000E+00 a 0 0 0 0 1088 6.907 7.865 114.583 4 U 1.245E+05 0.000E+00 a 0 0 0 0 1090 6.566 7.862 114.617 4 U 2.219E+05 0.000E+00 a 0 0 0 0 1101 5.063 7.859 114.634 3 U 5.109E+05 0.000E+00 a 0 4163 180 179 #QU 0.591 #SUP 0.59 1103 9.010 7.855 114.649 3 U 1.608E+05 0.000E+00 a 0 4079 180 179 #QU 0.990 #SUP 0.99 1104 8.617 7.857 114.659 3 U 2.457E+05 0.000E+00 a 0 4076 180 179 #QU 0.758 #SUP 0.76 1106 8.195 7.867 114.748 3 U 1.042E+05 0.000E+00 a 0 4040 180 179 #QU 0.792 #SUP 0.79 1139 5.003 8.362 113.001 3 U 3.969E+05 0.000E+00 a 0 3717 407 406 #QU 0.797 #SUP 0.80 1155 4.665 9.718 130.545 4 U 1.231E+05 0.000E+00 a 0 0 0 0 1159 6.290 9.542 120.576 4 U 1.752E+05 0.000E+00 a 0 0 0 0 1160 5.043 7.093 110.626 4 U 2.302E+05 0.000E+00 a 0 0 0 0 1161 5.062 6.605 110.544 4 U 1.709E+05 0.000E+00 a 0 0 0 0 1162 6.569 7.095 110.604 3 U 2.066E+05 0.000E+00 a 0 3710 3712 3711 #QU 0.716 #SUP 0.72 1163 6.581 6.603 110.633 3 U 1.645E+05 0.000E+00 a 0 3710 3710 3711 #QU 0.917 #SUP 0.92 1164 6.895 7.091 110.606 3 U 1.622E+05 0.000E+00 a 0 4016 3712 3711 #QU 0.641 #SUP 0.64 1165 6.895 6.606 110.621 3 U 1.477E+05 0.000E+00 a 0 4016 3710 3711 #QU 0.714 #SUP 0.71 1166 2.835 7.104 110.530 4 U 9.090E+04 0.000E+00 a 0 0 0 0 1167 2.813 6.597 110.530 4 U 8.258E+04 0.000E+00 a 0 0 0 0 1168 8.622 7.092 110.652 4 U 7.242E+04 0.000E+00 a 0 0 0 0 1169 1.761 7.126 117.518 3 U 7.910E+04 0.000E+00 a 0 4064 2340 2341 #QU 0.778 #SUP 0.78 1170 6.297 8.213 123.279 4 U 9.289E+04 0.000E+00 a 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 . . . 4.7 . . 34261 6 2 . . N 15 N . folded 26 ppm . . . 119 . . 34261 6 3 . . H 1 HN . . 13.6 ppm . . . 4.9 . . 34261 6 stop_ save_ save_spectral_peak_list_7 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_7 _Spectral_peak_list.Entry_ID 34261 _Spectral_peak_list.ID 7 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 4 _Spectral_peak_list.Sample_label $sample_4 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 20 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _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 4 4.613 0.770 21.596 3 U 9.043E+04 0.000E+00 a 0 4049 4047 4288 #QU 0.771 #SUP 0.77 6 4.438 0.769 21.606 3 U 3.166E+04 0.000E+00 a 0 3166 4047 4288 #VC 0.53843 #QU 0.693 #SUP 0.84 4205 4047 4288 #VC 0.46157 #QU 0.494 #SUP 0.84 7 3.830 0.773 21.608 3 U 3.119E+04 0.000E+00 a 0 4324 4047 4288 #QU 0.911 #SUP 0.91 9 1.958 0.770 21.520 3 U 1.301E+05 0.000E+00 a 0 4046 4047 4288 #QU 0.962 #SUP 0.96 10 1.720 0.767 21.690 3 U 3.418E+04 0.000E+00 a 0 4200 4047 4288 #QU 0.451 #SUP 0.45 11 1.196 0.775 21.440 3 U 4.667E+04 0.000E+00 a 0 3537 3470 3472 #QU 0.355 #SUP 0.35 13 4.811 0.770 21.557 3 U 6.941E+04 0.000E+00 a 0 3125 4047 4288 #QU 0.484 #SUP 0.48 17 2.136 4.473 62.864 3 U 7.736E+04 0.000E+00 a 0 4207 4205 4298 #QU 0.916 #SUP 0.92 22 1.762 4.477 62.850 3 U 8.222E+04 0.000E+00 a 0 4206 4205 4298 #QU 0.913 #SUP 0.91 25 8.223 4.473 62.863 4 U 7.562E+04 0.000E+00 a 0 0 0 0 27 8.068 4.466 62.993 4 U 7.247E+04 0.000E+00 a 0 0 0 0 29 2.032 1.634 41.265 4 U 3.878E+05 0.000E+00 a 0 0 0 0 31 1.742 4.387 55.896 3 U 1.036E+05 0.000E+00 a 0 3685 3686 3684 #VC 0.56123 #QU 0.982 #SUP 1.00 4035 4032 4258 #VC 0.43877 #QU 0.768 #SUP 1.00 32 1.367 4.385 55.711 3 U 4.887E+04 0.000E+00 a 0 4034 4032 4258 #QU 0.792 #SUP 0.79 42 2.111 1.732 32.480 3 U 1.511E+05 0.000E+00 a 0 4207 4206 4299 #QU 0.749 #SUP 0.75 43 2.081 1.649 32.581 3 U 1.902E+05 0.000E+00 a 0 3226 3227 2986 #QU 0.313 #SUP 0.31 47 2.969 1.645 28.925 3 U 2.085E+05 0.000E+00 a 0 3415 3413 3411 #VC 0.16720 #QU 0.493 #SUP 1.00 4346 4351 4294 #VC 0.27939 #QU 0.824 #SUP 1.00 4345 4350 4339 #VC 0.30209 #QU 0.890 #SUP 1.00 4348 4349 4318 #VC 0.25132 #QU 0.741 #SUP 1.00 51 2.079 4.308 62.414 3 U 7.540E+04 0.000E+00 a 0 4209 4208 4302 #QU 0.989 #SUP 0.99 52 1.674 4.310 62.346 3 U 6.326E+04 0.000E+00 a 0 4210 4208 4302 #QU 0.998 #SUP 1.00 54 8.622 4.304 62.347 4 U 6.168E+04 0.000E+00 a 0 0 0 0 55 8.465 4.308 62.350 4 U 6.550E+04 0.000E+00 a 0 0 0 0 70 0.775 4.590 58.767 3 U 1.002E+05 0.000E+00 a 0 4047 4049 4254 #VC 0.51370 #QU 0.574 #SUP 0.81 4316 4049 4254 #VC 0.48630 #QU 0.543 #SUP 0.81 93 0.719 1.635 27.547 3 U 9.950E+04 0.000E+00 a 0 4311 4067 4313 #QU 0.981 #SUP 0.98 95 3.289 1.675 27.862 3 U 6.651E+04 0.000E+00 a 0 4075 4183 4295 #QU 0.738 #SUP 0.74 96 2.215 1.679 27.850 3 U 4.878E+04 0.000E+00 a 0 4073 4183 4295 #QU 0.874 #SUP 0.87 97 2.009 1.673 27.972 3 U 1.175E+05 0.000E+00 a 0 4155 4183 4295 #QU 0.914 #SUP 0.91 98 4.119 3.768 45.824 3 U 1.243E+05 0.000E+00 a 0 4027 4028 4245 #QU 0.969 #SUP 0.97 100 2.971 1.350 24.562 3 U 6.244E+04 0.000E+00 a 0 4346 4100 4293 #QU 0.719 #SUP 0.72 101 1.960 0.717 17.599 4 U 5.704E+04 0.000E+00 a 0 0 0 0 102 1.732 0.721 17.522 3 U 2.010E+05 0.000E+00 a 0 3200 4311 4312 #VC 0.51676 #QU 0.537 #SUP 0.95 4064 4311 4312 #VC 0.48324 #QU 0.893 #SUP 0.95 103 1.577 0.720 17.588 4 U 6.459E+04 0.000E+00 a 0 0 0 0 108 1.961 0.794 18.442 3 U 1.230E+05 0.000E+00 a 0 4046 4316 4287 #QU 0.919 #SUP 0.92 109 1.713 0.793 18.442 3 U 9.417E+04 0.000E+00 a 0 3589 4316 4287 #QU 0.973 #SUP 0.97 111 8.254 0.791 18.578 4 U 4.091E+04 0.000E+00 a 0 0 0 0 112 8.091 0.795 18.365 4 U 4.171E+04 0.000E+00 a 0 0 0 0 113 7.733 0.799 18.462 3 U 3.266E+04 0.000E+00 a 0 3703 4316 4287 #QU 0.828 #SUP 0.83 114 6.217 0.794 18.508 3 U 3.120E+04 0.000E+00 a 0 3705 4316 4287 #QU 0.915 #SUP 0.92 123 0.726 1.747 39.413 3 U 1.102E+05 0.000E+00 a 0 4311 4064 4270 #QU 0.980 #SUP 0.98 124 1.290 0.688 28.415 4 U 9.370E+04 0.000E+00 a 0 0 0 0 125 1.035 0.690 28.395 4 U 1.199E+05 0.000E+00 a 0 0 0 0 132 2.034 1.756 33.490 3 U 3.050E+05 0.000E+00 a 0 4009 4169 4321 #QU 0.958 #SUP 0.96 133 1.466 1.754 32.898 4 U 3.138E+05 0.000E+00 a 0 0 0 0 136 3.835 4.406 58.519 3 U 1.853E+05 0.000E+00 a 0 4332 4329 4330 #QU 0.694 #SUP 0.69 137 2.583 4.407 58.321 3 U 8.218E+04 0.000E+00 a 0 4102 4101 4278 #QU 0.938 #SUP 0.94 139 2.059 4.411 58.547 3 U 8.270E+04 0.000E+00 a 0 4103 4101 4278 #QU 0.960 #SUP 0.96 141 1.979 4.414 58.423 4 U 9.659E+04 0.000E+00 a 0 0 0 0 145 6.561 4.404 58.322 3 U 6.623E+04 0.000E+00 a 0 4191 4101 4278 #QU 0.966 #SUP 0.97 148 4.378 1.206 21.259 3 U 3.273E+05 0.000E+00 a 0 4021 4022 4239 #VC 0.50000 #QU 0.916 #SUP 1.00 4023 4022 4239 #VC 0.50000 #QU 0.956 #SUP 1.00 149 2.214 1.206 21.160 3 U 4.188E+04 0.000E+00 a 0 4073 4022 4239 #QU 0.882 #SUP 0.88 150 2.022 1.205 21.244 3 U 4.325E+04 0.000E+00 a 0 4155 4022 4239 #QU 0.939 #SUP 0.94 151 1.672 1.205 21.033 3 U 3.956E+04 0.000E+00 a 0 4183 4022 4239 #QU 0.929 #SUP 0.93 152 8.257 1.205 21.292 3 U 5.796E+04 0.000E+00 a 0 4025 4022 4239 #QU 0.721 #SUP 0.72 153 8.111 1.206 21.308 4 U 5.700E+04 0.000E+00 a 0 0 0 0 #QU 0.008 189 1.963 2.604 33.721 3 U 6.082E+04 0.000E+00 a 0 3344 4102 4327 #QU 0.641 #SUP 0.64 191 4.288 2.007 30.121 3 U 4.735E+04 0.000E+00 a 0 4071 4155 4251 #QU 0.834 #SUP 0.83 192 2.102 4.395 62.301 3 U 5.147E+04 0.000E+00 a 0 3196 3166 2987 #QU 0.230 #SUP 0.23 268 3.858 4.590 53.910 3 U 1.668E+05 0.000E+00 a 0 4324 4196 4283 #QU 0.598 #SUP 0.60 270 3.519 4.578 54.012 3 U 1.050E+05 0.000E+00 a 0 4334 4196 4283 #QU 0.876 #SUP 0.88 279 1.770 4.591 54.032 3 U 8.514E+04 0.000E+00 a 0 4338 4196 4283 #QU 0.407 #SUP 0.41 323 1.673 2.954 42.270 3 U 3.753E+05 0.000E+00 a 0 3413 3415 3410 #VC 0.06852 #QU 0.218 #SUP 1.00 3517 3516 3518 #VC 0.29686 #QU 0.946 #SUP 1.00 4351 4346 4323 #VC 0.23751 #QU 0.757 #SUP 1.00 4200 4345 4344 #VC 0.16286 #QU 0.322 #SUP 1.00 4350 4345 4344 #VC 0.23424 #QU 0.746 #SUP 1.00 324 1.381 2.956 42.226 3 U 1.786E+05 0.000E+00 a 0 4100 4346 4323 #VC 0.32508 #QU 0.934 #SUP 1.00 4198 4345 4344 #VC 0.33442 #QU 0.961 #SUP 1.00 4034 4348 4347 #VC 0.34050 #QU 0.978 #SUP 1.00 339 1.960 3.827 50.738 4 U 8.508E+04 0.000E+00 a 0 0 0 0 340 1.767 3.823 50.713 3 U 5.206E+04 0.000E+00 a 0 4338 4324 4306 #VC 0.33367 #QU 0.249 #SUP 0.88 4206 4324 4306 #VC 0.66633 #QU 0.841 #SUP 0.88 341 4.611 3.823 50.697 3 U 1.327E+05 0.000E+00 a 0 4196 4324 4306 #QU 0.849 #SUP 0.85 342 2.040 1.465 33.475 3 U 1.316E+05 0.000E+00 a 0 4009 4170 4321 #QU 0.910 #SUP 0.91 343 1.659 0.820 27.645 3 U 7.220E+04 0.000E+00 a 0 4067 4066 4313 #QU 0.676 #SUP 0.68 346 3.191 2.770 40.649 3 U 6.481E+04 0.000E+00 a 0 4042 4043 4216 #QU 0.799 #SUP 0.80 348 2.358 0.664 13.840 3 U 6.595E+04 0.000E+00 a 0 3361 4314 4315 #QU 0.836 #SUP 0.84 349 2.052 0.690 13.520 3 U 1.295E+05 0.000E+00 a 0 3226 4056 4309 #QU 0.244 #SUP 0.24 350 1.663 0.688 13.562 3 U 3.150E+05 0.000E+00 a 0 4067 4314 4315 #VC 0.24347 #QU 0.293 #SUP 0.89 4054 4056 4309 #VC 0.75653 #QU 0.845 #SUP 0.89 351 1.491 0.687 13.664 3 U 7.992E+04 0.000E+00 a 0 4088 4056 4309 #QU 0.617 #SUP 0.62 352 1.293 0.693 13.506 3 U 1.509E+05 0.000E+00 a 0 4058 4056 4309 #QU 0.858 #SUP 0.86 353 1.003 0.691 13.575 3 U 2.013E+05 0.000E+00 a 0 4057 4056 4309 #QU 0.933 #SUP 0.93 356 3.787 4.106 45.875 3 U 1.251E+05 0.000E+00 a 0 4028 4027 4245 #QU 0.724 #SUP 0.72 358 2.021 4.431 54.500 3 U 6.242E+04 0.000E+00 a 0 4009 4003 4322 #QU 0.865 #SUP 0.87 359 1.801 4.435 54.441 3 U 7.540E+04 0.000E+00 a 0 4086 4003 4322 #QU 0.862 #SUP 0.86 361 1.496 4.434 54.360 3 U 7.525E+04 0.000E+00 a 0 4170 4003 4322 #VC 0.58713 #QU 0.825 #SUP 0.90 4088 4003 4322 #VC 0.41287 #QU 0.434 #SUP 0.90 363 8.435 4.440 54.366 4 U 5.213E+04 0.000E+00 a 0 0 0 0 364 8.297 4.428 54.365 4 U 5.955E+04 0.000E+00 a 0 0 0 0 403 0.803 1.943 32.090 3 U 1.205E+05 0.000E+00 a 0 4047 4046 4255 #VC 0.41025 #QU 0.664 #SUP 0.98 4316 4046 4255 #VC 0.58975 #QU 0.954 #SUP 0.98 406 2.800 5.057 52.830 3 U 4.127E+04 0.000E+00 a 0 4081 4163 4215 #VC 0.54431 #QU 0.716 #SUP 0.91 4043 4163 4215 #VC 0.45569 #QU 0.673 #SUP 0.91 407 8.673 5.052 52.825 4 U 4.168E+04 0.000E+00 a 0 0 0 0 408 8.514 5.055 52.768 4 U 4.738E+04 0.000E+00 a 0 0 0 0 409 3.507 3.824 50.677 3 U 1.691E+05 0.000E+00 a 0 4334 4324 4306 #QU 0.999 #SUP 1.00 411 2.781 5.293 54.946 3 U 4.794E+04 0.000E+00 a 0 4081 4156 4223 #VC 0.61791 #QU 0.953 #SUP 0.97 4043 4156 4223 #VC 0.38209 #QU 0.418 #SUP 0.97 412 8.262 5.289 54.863 4 U 3.708E+04 0.000E+00 a 0 0 0 0 413 8.097 5.284 54.748 4 U 4.238E+04 0.000E+00 a 0 0 0 0 414 5.757 5.286 54.785 3 U 8.365E+04 0.000E+00 a 0 4213 4156 4223 #QU 0.766 #SUP 0.77 417 2.036 3.286 43.233 3 U 3.266E+04 0.000E+00 a 0 4155 4075 4296 #QU 0.554 #SUP 0.55 418 2.039 3.245 43.302 3 U 3.103E+04 0.000E+00 a 0 4155 4075 4296 #QU 0.790 #SUP 0.79 419 1.864 3.287 43.310 3 U 7.685E+04 0.000E+00 a 0 4074 4075 4296 #QU 0.446 #SUP 0.45 420 1.861 3.246 43.294 3 U 6.861E+04 0.000E+00 a 0 4074 4075 4296 #QU 0.777 #SUP 0.78 421 1.699 3.287 43.291 3 U 6.970E+04 0.000E+00 a 0 4183 4075 4296 #QU 0.551 #SUP 0.55 422 1.701 3.247 43.282 3 U 7.065E+04 0.000E+00 a 0 4183 4075 4296 #QU 0.856 #SUP 0.86 423 2.057 3.119 43.901 4 U 3.145E+04 0.000E+00 a 0 0 0 0 #QU 0.003 424 1.810 3.128 43.819 3 U 8.769E+04 0.000E+00 a 0 4086 4091 4221 #QU 0.964 #SUP 0.96 425 1.648 3.127 43.866 3 U 2.651E+05 0.000E+00 a 0 4087 4091 4221 #QU 0.905 #SUP 0.90 426 0.706 3.125 43.833 3 U 3.959E+04 0.000E+00 a 0 4307 4091 4221 #VC 0.46193 #QU 0.641 #SUP 0.95 4056 4091 4221 #VC 0.53807 #QU 0.852 #SUP 0.95 427 1.692 2.132 34.602 4 U 6.066E+04 0.000E+00 a 0 0 0 0 428 1.367 2.135 34.649 4 U 4.601E+04 0.000E+00 a 0 0 0 0 429 1.747 4.255 56.459 3 U 1.352E+05 0.000E+00 a 0 4338 4290 4291 #QU 0.961 #SUP 0.96 430 1.383 4.255 56.507 3 U 7.089E+04 0.000E+00 a 0 4100 4290 4291 #VC 0.67999 #QU 0.940 #SUP 0.96 4198 4290 4291 #VC 0.32001 #QU 0.267 #SUP 0.96 432 2.508 2.875 42.671 3 U 4.348E+04 0.000E+00 a 0 4179 4017 4227 #QU 0.644 #SUP 0.64 433 0.744 2.546 47.884 3 U 2.809E+04 0.000E+00 a 0 4307 4212 4230 #QU 0.623 #SUP 0.62 435 2.891 2.534 47.921 3 U 9.806E+04 0.000E+00 a 0 4211 4212 4230 #QU 0.834 #SUP 0.83 438 2.560 2.879 47.900 3 U 9.898E+04 0.000E+00 a 0 4212 4211 4230 #QU 0.666 #SUP 0.67 443 1.692 2.280 34.672 4 U 5.658E+04 0.000E+00 a 0 0 0 0 446 2.088 1.473 29.032 4 U 1.719E+05 0.000E+00 a 0 0 0 0 448 2.908 5.770 53.828 3 U 3.703E+04 0.000E+00 a 0 4017 4015 4226 #QU 0.975 #SUP 0.98 449 2.509 5.780 53.676 3 U 3.671E+04 0.000E+00 a 0 4179 4015 4226 #QU 0.907 #SUP 0.91 451 1.140 5.778 53.662 3 U 3.677E+04 0.000E+00 a 0 3251 4015 4226 #QU 0.979 #SUP 0.98 452 9.090 5.781 53.797 4 U 5.095E+04 0.000E+00 a 0 0 0 0 453 8.947 5.780 53.624 3 U 8.229E+04 0.000E+00 a 0 867 4015 4226 #QU 0.862 #SUP 0.86 454 1.775 1.446 28.256 3 U 6.184E+04 0.000E+00 a 0 4166 4168 4235 #QU 0.994 #SUP 0.99 458 3.283 1.842 27.893 3 U 6.928E+04 0.000E+00 a 0 4075 4074 4295 #QU 0.839 #SUP 0.84 478 4.426 3.813 63.914 3 U 9.780E+04 0.000E+00 a 0 4329 4332 4333 #QU 0.986 #SUP 0.99 485 2.212 4.261 58.517 3 U 9.396E+04 0.000E+00 a 0 4073 4071 4250 #QU 0.881 #SUP 0.88 486 2.035 4.262 58.501 3 U 1.215E+05 0.000E+00 a 0 4155 4071 4250 #QU 0.914 #SUP 0.91 487 1.865 4.263 58.458 3 U 4.281E+04 0.000E+00 a 0 4074 4071 4250 #QU 0.795 #SUP 0.79 488 1.692 4.264 58.527 3 U 6.866E+04 0.000E+00 a 0 4183 4071 4250 #QU 0.969 #SUP 0.97 489 8.282 4.267 58.641 4 U 3.431E+04 0.000E+00 a 0 0 0 0 #QU 0.011 490 8.121 4.262 58.426 3 U 3.669E+04 0.000E+00 a 0 4036 4071 4250 #QU 0.530 #SUP 0.53 491 1.207 1.687 29.936 4 U 5.935E+04 0.000E+00 a 0 0 0 0 492 1.888 2.195 30.183 4 U 6.280E+04 0.000E+00 a 0 0 0 0 493 4.275 2.190 30.089 3 U 3.626E+04 0.000E+00 a 0 4071 4073 4251 #QU 0.988 #SUP 0.99 494 0.414 0.720 17.508 3 U 1.079E+05 0.000E+00 a 0 3248 4311 4312 #QU 0.822 #SUP 0.82 510 2.880 0.719 18.624 3 U 4.324E+04 0.000E+00 a 0 4017 4307 4308 #VC 0.48200 #QU 0.755 #SUP 0.98 4211 4307 4308 #VC 0.51800 #QU 0.904 #SUP 0.98 511 2.557 0.718 18.596 3 U 7.143E+04 0.000E+00 a 0 4212 4307 4308 #QU 0.681 #SUP 0.68 512 1.685 0.718 18.382 3 U 2.443E+05 0.000E+00 a 0 4054 4307 4308 #QU 0.946 #SUP 0.95 513 1.304 0.721 18.602 3 U 8.637E+04 0.000E+00 a 0 4058 4307 4308 #QU 0.695 #SUP 0.69 514 9.126 0.722 18.517 3 U 4.219E+04 0.000E+00 a 0 4092 4307 4308 #QU 0.853 #SUP 0.85 515 8.966 0.721 18.623 3 U 5.655E+04 0.000E+00 a 0 867 4307 4308 #VC 0.62709 #QU 0.971 #SUP 0.99 4079 4307 4308 #VC 0.37291 #QU 0.504 #SUP 0.99 516 6.750 0.721 18.616 3 U 3.306E+04 0.000E+00 a 0 4162 4307 4308 #QU 0.401 #SUP 0.40 520 2.884 2.490 42.654 3 U 4.410E+04 0.000E+00 a 0 4017 4179 4227 #QU 0.952 #SUP 0.95 527 2.567 5.733 55.441 3 U 3.399E+04 0.000E+00 a 0 4212 4213 4229 #QU 0.602 #SUP 0.60 528 5.314 5.734 55.401 3 U 8.708E+04 0.000E+00 a 0 4156 4213 4229 #QU 0.833 #SUP 0.83 529 8.983 5.733 55.495 3 U 4.814E+04 0.000E+00 a 0 4079 4213 4229 #QU 0.803 #SUP 0.80 530 8.822 5.728 55.481 4 U 4.747E+04 0.000E+00 a 0 0 0 0 554 0.728 1.269 28.410 3 U 1.050E+05 0.000E+00 a 0 4307 4058 4310 #VC 0.59435 #QU 0.982 #SUP 0.99 4056 4058 4310 #VC 0.40565 #QU 0.670 #SUP 0.99 555 1.814 4.982 55.218 3 U 3.985E+04 0.000E+00 a 0 4086 4090 4218 #QU 0.917 #SUP 0.92 556 1.643 4.983 55.076 3 U 9.616E+04 0.000E+00 a 0 4087 4090 4218 #QU 0.969 #SUP 0.97 557 0.724 4.976 55.121 3 U 4.270E+04 0.000E+00 a 0 4307 4090 4218 #VC 0.57500 #QU 0.943 #SUP 0.97 4056 4090 4218 #VC 0.42500 #QU 0.541 #SUP 0.97 558 9.180 4.980 55.142 4 U 6.773E+04 0.000E+00 a 0 0 0 0 559 9.028 4.979 55.103 3 U 7.076E+04 0.000E+00 a 0 4013 4090 4218 #QU 0.939 #SUP 0.94 560 0.838 1.636 27.469 3 U 9.427E+04 0.000E+00 a 0 4066 4067 4313 #QU 0.923 #SUP 0.92 561 3.140 1.630 27.516 4 U 9.332E+04 0.000E+00 a 0 0 0 0 564 1.956 3.503 50.702 4 U 6.815E+04 0.000E+00 a 0 0 0 0 565 1.761 3.508 50.738 3 U 7.127E+04 0.000E+00 a 0 4338 4334 4306 #VC 0.34511 #QU 0.262 #SUP 0.93 4206 4334 4306 #VC 0.65489 #QU 0.900 #SUP 0.93 566 4.608 3.506 50.711 3 U 7.064E+04 0.000E+00 a 0 4196 4334 4306 #QU 0.935 #SUP 0.94 567 3.848 3.505 50.702 3 U 1.613E+05 0.000E+00 a 0 4324 4334 4306 #QU 0.844 #SUP 0.84 568 1.698 2.092 32.548 3 U 1.753E+05 0.000E+00 a 0 4210 4209 4303 #QU 0.738 #SUP 0.74 571 1.233 4.367 61.682 3 U 1.549E+05 0.000E+00 a 0 4022 4021 4237 #QU 0.836 #SUP 0.84 583 0.734 1.673 39.924 3 U 1.679E+05 0.000E+00 a 0 4307 4054 4265 #QU 0.938 #SUP 0.94 603 2.271 1.645 35.059 4 U 6.070E+04 0.000E+00 a 0 0 0 0 604 2.128 1.655 34.992 4 U 5.903E+04 0.000E+00 a 0 0 0 0 609 3.986 0.625 14.886 4 U 8.301E+04 0.000E+00 a 0 0 0 0 611 1.884 0.623 14.866 3 U 7.539E+04 0.000E+00 a 0 3367 3202 3232 #QU 0.743 #SUP 0.74 612 1.698 0.625 14.857 3 U 1.139E+05 0.000E+00 a 0 3200 3202 3232 #VC 0.49184 #QU 0.714 #SUP 0.93 3589 3202 3232 #VC 0.50816 #QU 0.738 #SUP 0.93 613 1.496 0.625 14.899 3 U 3.298E+05 0.000E+00 a 0 3369 3202 3232 #QU 0.450 #SUP 0.45 614 1.354 0.625 14.905 4 U 1.714E+05 0.000E+00 a 0 0 0 0 #QU 0.193 615 1.159 0.625 14.872 4 U 8.941E+04 0.000E+00 a 0 0 0 0 616 0.973 0.625 14.897 4 U 1.613E+05 0.000E+00 a 0 0 0 0 617 1.492 2.028 33.281 3 U 1.786E+05 0.000E+00 a 0 4170 4009 4326 #QU 0.635 #SUP 0.63 626 1.971 2.536 33.674 3 U 5.474E+04 0.000E+00 a 0 3344 4328 4327 #QU 0.900 #SUP 0.90 628 1.520 1.879 36.732 4 U 4.088E+05 0.000E+00 a 0 0 0 0 632 3.849 4.590 58.383 4 U 8.882E+04 0.000E+00 a 0 0 0 0 635 3.445 4.594 58.519 3 U 4.381E+04 0.000E+00 a 0 4335 4049 4254 #QU 0.840 #SUP 0.84 639 1.979 4.596 58.659 3 U 7.647E+04 0.000E+00 a 0 4046 4049 4254 #QU 0.394 #SUP 0.39 642 1.091 4.622 58.556 4 U 3.806E+04 0.000E+00 a 0 0 0 0 649 3.842 1.936 27.529 4 U 6.053E+04 0.000E+00 a 0 0 0 0 650 3.499 1.925 27.573 4 U 4.816E+04 0.000E+00 a 0 0 0 0 651 1.984 3.436 50.742 4 U 6.863E+04 0.000E+00 a 0 0 0 0 657 2.795 3.165 40.664 3 U 5.651E+04 0.000E+00 a 0 4043 4042 4216 #QU 0.755 #SUP 0.76 659 1.997 3.899 50.634 4 U 4.031E+04 0.000E+00 a 0 0 0 0 660 1.789 4.115 59.133 3 U 1.254E+05 0.000E+00 a 0 4166 4165 4232 #QU 0.977 #SUP 0.98 661 1.643 4.118 59.164 3 U 4.478E+04 0.000E+00 a 0 4167 4165 4232 #QU 0.934 #SUP 0.93 662 1.485 4.117 59.107 3 U 4.054E+04 0.000E+00 a 0 4168 4165 4232 #QU 0.636 #SUP 0.64 665 1.237 4.354 70.479 3 U 1.334E+05 0.000E+00 a 0 4022 4023 4238 #QU 0.707 #SUP 0.71 ; 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 . . . 4.7 . . 34261 7 2 . . C 13 C-aliphatic . . 70 ppm . . . 39 . . 34261 7 3 . . H 1 H-aliphatic . . 13.6 ppm . . . 4.7 . . 34261 7 stop_ save_ save_spectral_peak_list_8 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_8 _Spectral_peak_list.Entry_ID 34261 _Spectral_peak_list.ID 8 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 4 _Spectral_peak_list.Sample_label $sample_4 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 29 _Spectral_peak_list.Experiment_name '13C,15N filtered, 13C edited (arom.) 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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _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 2 6.437 6.564 117.258 4 U 7.969E+03 0.000E+00 a 0 0 0 0 3 6.714 6.567 117.458 3 U 1.067E+04 0.000E+00 a 0 3646 4191 4343 #QU 0.306 #SUP 0.31 5 2.076 6.570 117.157 3 U 9.593E+03 0.000E+00 a 0 4103 4191 4343 #QU 0.693 #SUP 0.69 7 1.558 6.574 117.203 3 U 4.231E+03 0.000E+00 a 0 3264 4191 4343 #QU 0.857 #SUP 0.86 9 1.141 6.549 117.455 3 U 2.146E+03 0.000E+00 a 0 3251 4191 4343 #QU 0.451 #SUP 0.45 10 0.863 6.568 117.267 3 U 7.652E+03 0.000E+00 a 0 3617 4191 4343 #VC 0.55660 #QU 0.915 #SUP 0.96 3339 4191 4343 #VC 0.44340 #QU 0.579 #SUP 0.96 11 0.649 6.587 117.259 3 U 4.580E+03 0.000E+00 a 0 4314 4191 4343 #QU 0.371 #SUP 0.37 13 7.065 6.877 134.187 3 U 4.334E+03 0.000E+00 a 0 3712 4016 4341 #QU 0.638 #SUP 0.64 17 6.750 6.882 134.047 3 U 1.689E+04 0.000E+00 a 0 3646 4016 4341 #QU 0.914 #SUP 0.91 20 6.363 6.884 134.055 3 U 8.660E+03 0.000E+00 a 0 3708 4016 4341 #QU 0.797 #SUP 0.80 24 5.376 6.879 134.160 4 U 2.480E+03 0.000E+00 a 0 0 0 0 31 2.074 6.873 134.021 3 U 5.928E+03 0.000E+00 a 0 4103 4016 4341 #QU 0.817 #SUP 0.82 33 1.132 6.883 134.206 3 U 7.272E+03 0.000E+00 a 0 3251 4016 4341 #QU 0.786 #SUP 0.79 35 0.749 6.885 134.089 3 U 3.570E+03 0.000E+00 a 0 4311 4016 4341 #QU 0.456 #SUP 0.46 36 0.670 6.869 134.189 3 U 2.943E+03 0.000E+00 a 0 3249 4016 4341 #QU 0.456 #SUP 0.46 37 0.409 6.879 134.166 3 U 3.196E+03 0.000E+00 a 0 3248 4016 4341 #QU 0.872 #SUP 0.87 40 0.050 6.877 134.177 3 U 3.960E+03 0.000E+00 a 0 3265 4016 4341 #QU 0.802 #SUP 0.80 44 -0.207 6.879 134.008 3 U 5.372E+03 0.000E+00 a 0 3242 4016 4341 #QU 0.981 #SUP 0.98 45 1.587 6.880 133.805 3 U 4.634E+03 0.000E+00 a 0 3631 4016 4341 #VC 0.24658 #QU 0.271 #SUP 0.90 3264 4016 4341 #VC 0.75342 #QU 0.863 #SUP 0.90 46 0.882 6.873 133.658 3 U 3.898E+03 0.000E+00 a 0 3617 4016 4341 #VC 0.67985 #QU 0.596 #SUP 0.72 3339 4016 4341 #VC 0.32015 #QU 0.299 #SUP 0.72 ; 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 . . . 4.7 . . 34261 8 2 . . C 13 C-aromatic . . 40 ppm . . . 120 . . 34261 8 3 . . H 1 H-aromatic . . 13.6 ppm . . . 4.7 . . 34261 8 stop_ save_ save_spectral_peak_list_9 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_9 _Spectral_peak_list.Entry_ID 34261 _Spectral_peak_list.ID 9 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 4 _Spectral_peak_list.Sample_label $sample_4 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 15 _Spectral_peak_list.Experiment_name '13C,15N filtered, 13C edited (aliph) 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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _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 71 2.036 1.647 32.494 3 U 1.357E+04 0.000E+00 a 0 3226 3227 2986 #QU 0.355 #SUP 0.35 207 0.643 2.610 33.694 3 U 1.090E+04 0.000E+00 a 0 3266 4102 4327 #QU 0.445 #SUP 0.44 273 1.326 1.665 34.449 4 U 2.428E+04 0.000E+00 a 0 0 0 0 274 0.941 1.661 34.389 4 U 1.507E+04 0.000E+00 a 0 0 0 0 295 4.798 0.774 21.669 9 U 3.226E+04 0.000E+00 a 0 3125 4047 4288 296 0.065 0.672 13.804 9 U 1.719E+04 0.000E+00 a 0 3458 4314 4315 297 2.363 0.670 13.801 3 U 2.464E+04 0.000E+00 a 0 3361 4314 4315 #QU 0.740 #SUP 0.74 298 2.050 0.691 13.580 4 U 3.708E+04 0.000E+00 a 0 0 0 0 299 1.664 0.692 13.640 3 U 4.048E+04 0.000E+00 a 0 4054 4056 4309 #QU 0.849 #SUP 0.85 331 0.074 0.801 18.610 9 U 1.404E+04 0.000E+00 a 0 3458 4316 4287 332 4.447 0.800 18.507 9 U 1.881E+04 0.000E+00 a 0 3166 4316 4287 336 1.710 0.800 18.442 3 U 2.630E+04 0.000E+00 a 0 3589 4316 4287 #QU 0.909 #SUP 0.91 338 7.717 0.804 18.351 9 U 1.114E+04 0.000E+00 a 0 3703 4316 4287 339 6.752 0.720 18.578 4 U 1.747E+04 0.000E+00 a 0 0 0 0 340 6.231 0.797 18.478 9 U 9.815E+03 0.000E+00 a 0 3705 4316 4287 341 5.530 0.734 18.583 3 U 9.962E+03 0.000E+00 a 0 3104 4307 4308 #QU 0.656 #SUP 0.66 434 0.628 1.639 27.425 3 U 1.054E+04 0.000E+00 a 0 3202 4067 4313 #VC 0.58516 #QU 0.550 #SUP 0.83 4314 4067 4313 #VC 0.41484 #QU 0.618 #SUP 0.83 539 1.750 0.837 27.541 3 U 1.042E+04 0.000E+00 a 0 3200 4066 4313 #VC 0.30655 #QU 0.320 #SUP 0.98 3589 4066 4313 #VC 0.26113 #QU 0.402 #SUP 0.98 4064 4066 4313 #VC 0.43232 #QU 0.955 #SUP 0.98 888 5.517 1.676 39.977 3 U 1.524E+04 0.000E+00 a 0 3104 4054 4265 #QU 0.848 #SUP 0.85 1238 2.166 1.666 34.458 4 U 8.356E+03 0.000E+00 a 0 0 0 0 1259 6.750 0.695 13.318 4 U 9.042E+03 0.000E+00 a 0 0 0 0 1291 2.024 0.800 18.585 3 U 8.645E+03 0.000E+00 a 0 3226 4316 4287 #QU 0.762 #SUP 0.76 1551 0.579 1.581 28.049 3 U 7.804E+03 0.000E+00 a 0 3266 3631 3616 #QU 0.270 #SUP 0.27 1552 0.608 0.799 18.416 9 U 6.226E+04 0.000E+00 a 0 3202 4316 4287 1553 0.721 0.725 17.676 3 U 7.019E+04 0.000E+00 a 0 4311 4311 4312 #QU 0.864 #SUP 0.86 1554 1.693 0.724 17.811 3 U 2.679E+04 0.000E+00 a 0 3200 4311 4312 #QU 0.253 #SUP 0.25 1555 0.418 0.724 17.442 9 U 5.175E+04 0.000E+00 a 0 3248 4311 4312 1556 4.457 0.770 21.795 3 U 1.373E+04 0.000E+00 a 0 4205 4047 4288 #QU 0.623 #SUP 0.62 1557 4.426 1.951 31.979 9 U 1.465E+04 0.000E+00 a 0 3166 4046 4255 1558 2.013 2.121 32.307 4 U 1.294E+04 0.000E+00 a 0 0 0 0 1559 5.344 2.776 48.151 3 U 6.945E+03 0.000E+00 a 0 3112 4081 4224 #QU 0.872 #SUP 0.87 1560 6.732 2.883 42.345 3 U 1.046E+04 0.000E+00 a 0 3646 4017 4227 #QU 0.485 #SUP 0.49 1561 6.740 2.498 42.345 3 U 6.691E+03 0.000E+00 a 0 3646 4179 4227 #QU 0.717 #SUP 0.72 1562 1.093 2.505 42.409 4 U 7.267E+03 0.000E+00 a 0 0 0 0 1563 8.407 0.808 18.519 3 U 8.035E+03 0.000E+00 a 0 145 4316 4287 #QU 0.399 #SUP 0.40 1564 3.943 0.818 18.246 9 U 8.422E+03 0.000E+00 a 0 2755 4316 4287 1565 3.848 0.820 18.583 4 U 7.157E+03 0.000E+00 a 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 . . . 4.7 . . 34261 9 2 . . C 13 C-aliphatic . . 70 ppm . . . 39 . . 34261 9 3 . . H 1 H-aliphatic . . 13.6 ppm . . . 4.7 . . 34261 9 stop_ save_ save_spectral_peak_list_10 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_10 _Spectral_peak_list.Entry_ID 34261 _Spectral_peak_list.ID 10 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 4 _Spectral_peak_list.Sample_label $sample_4 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 21 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _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 4.274 8.361 125.858 3 U 9.107E+05 0.000E+00 a 0 4290 4176 4177 #QU 0.857 #SUP 0.86 4 1.705 8.359 125.860 3 U 5.850E+05 0.000E+00 a 0 4338 4176 4177 #VC 0.43630 #QU 0.647 #SUP 0.96 4200 4176 4177 #VC 0.56370 #QU 0.891 #SUP 0.96 6 1.404 8.360 125.850 3 U 3.665E+05 0.000E+00 a 0 4100 4176 4177 #VC 0.22061 #QU 0.241 #SUP 0.87 4198 4176 4177 #VC 0.77939 #QU 0.831 #SUP 0.87 7 4.617 8.147 119.538 3 U 6.574E+05 0.000E+00 a 0 4049 4044 4045 #QU 0.697 #SUP 0.70 8 4.493 8.147 119.544 3 U 2.755E+06 0.000E+00 a 0 4205 4044 4045 #QU 0.679 #SUP 0.68 15 2.134 8.149 119.519 3 U 4.816E+05 0.000E+00 a 0 4207 4044 4045 #QU 0.924 #SUP 0.92 16 1.960 8.149 119.590 3 U 4.356E+05 0.000E+00 a 0 4046 4044 4045 #QU 0.905 #SUP 0.90 17 1.749 8.144 119.511 3 U 4.469E+05 0.000E+00 a 0 4206 4044 4045 #QU 0.988 #SUP 0.99 18 0.800 8.147 119.542 3 U 2.192E+06 0.000E+00 a 0 4316 4044 4045 #QU 0.411 #SUP 0.41 24 4.327 8.533 121.558 3 U 1.823E+06 0.000E+00 a 0 4208 4059 4060 #QU 0.736 #SUP 0.74 26 2.090 8.536 121.541 3 U 3.632E+05 0.000E+00 a 0 4209 4059 4060 #QU 0.931 #SUP 0.93 28 1.692 8.532 121.573 3 U 9.533E+05 0.000E+00 a 0 4210 4059 4060 #QU 0.927 #SUP 0.93 29 0.715 8.531 121.551 3 U 4.797E+05 0.000E+00 a 0 4311 4059 4060 #QU 0.902 #SUP 0.90 30 9.122 8.530 121.536 3 U 1.290E+05 0.000E+00 a 0 4092 4059 4060 #QU 0.856 #SUP 0.86 34 2.018 9.249 129.145 3 U 1.147E+05 0.000E+00 a 0 3226 4050 4051 #QU 0.625 #SUP 0.63 35 1.690 9.250 129.149 3 U 1.526E+06 0.000E+00 a 0 4054 4050 4051 #QU 0.857 #SUP 0.86 36 1.279 9.247 129.150 3 U 2.889E+05 0.000E+00 a 0 4058 4050 4051 #QU 0.967 #SUP 0.97 37 1.036 9.249 129.173 3 U 2.719E+05 0.000E+00 a 0 4057 4050 4051 #QU 0.774 #SUP 0.77 38 0.725 9.250 129.171 3 U 1.300E+06 0.000E+00 a 0 4311 4050 4051 #QU 0.549 #SUP 0.55 40 8.494 9.249 129.201 4 U 1.537E+05 0.000E+00 a 0 0 0 0 46 5.520 9.247 129.209 3 U 3.447E+05 0.000E+00 a 0 3104 4050 4051 #QU 0.754 #SUP 0.75 50 2.906 9.017 123.155 3 U 3.219E+05 0.000E+00 a 0 4017 4013 4014 #QU 0.985 #SUP 0.98 51 2.514 9.018 123.085 3 U 4.452E+05 0.000E+00 a 0 4179 4013 4014 #QU 0.904 #SUP 0.90 53 2.037 9.023 123.063 3 U 1.979E+05 0.000E+00 a 0 4103 4013 4014 #QU 0.551 #SUP 0.55 55 1.676 9.018 123.037 3 U 3.217E+05 0.000E+00 a 0 4054 4013 4014 #QU 0.996 #SUP 1.00 57 1.470 9.016 123.027 3 U 1.037E+05 0.000E+00 a 0 3250 4013 4014 #VC 0.75183 #QU 0.801 #SUP 0.85 4088 4013 4014 #VC 0.24817 #QU 0.240 #SUP 0.85 58 1.290 9.011 123.131 3 U 1.068E+05 0.000E+00 a 0 4058 4013 4014 #QU 0.897 #SUP 0.90 59 1.044 9.018 123.013 3 U 1.603E+05 0.000E+00 a 0 4057 4013 4014 #QU 0.666 #SUP 0.67 60 0.727 9.019 123.074 3 U 1.217E+06 0.000E+00 a 0 4307 4013 4014 #QU 0.917 #SUP 0.92 62 6.886 9.021 123.095 3 U 6.244E+05 0.000E+00 a 0 4016 4013 4014 #QU 0.803 #SUP 0.80 63 6.589 9.016 123.082 3 U 8.626E+04 0.000E+00 a 0 3710 4013 4014 #VC 0.32293 #QU 0.327 #SUP 0.95 4191 4013 4014 #VC 0.67707 #QU 0.926 #SUP 0.95 64 5.777 9.020 123.168 3 U 5.577E+05 0.000E+00 a 0 4015 4013 4014 #QU 0.975 #SUP 0.97 65 4.994 9.018 123.060 3 U 4.373E+05 0.000E+00 a 0 4090 4013 4014 #QU 0.890 #SUP 0.89 66 2.797 9.011 121.429 3 U 8.024E+05 0.000E+00 a 0 4081 4079 4080 #QU 0.828 #SUP 0.83 69 2.519 9.011 121.457 3 U 2.905E+05 0.000E+00 a 0 4179 4079 4080 #QU 0.801 #SUP 0.80 70 2.070 9.008 121.491 3 U 1.182E+05 0.000E+00 a 0 3587 4079 4080 #VC 0.31542 #QU 0.443 #SUP 0.71 3713 4079 4080 #VC 0.68458 #QU 0.474 #SUP 0.71 71 1.972 9.014 121.429 3 U 9.961E+04 0.000E+00 a 0 3585 4079 4080 #QU 0.773 #SUP 0.77 72 1.134 9.012 121.476 3 U 2.724E+05 0.000E+00 a 0 3251 4079 4080 #QU 0.978 #SUP 0.98 73 0.760 9.017 121.566 4 U 1.353E+05 0.000E+00 a 0 0 0 0 74 0.736 9.011 121.321 3 U 1.415E+05 0.000E+00 a 0 4307 4079 4080 #QU 0.795 #SUP 0.80 75 -0.197 9.007 121.328 3 U 1.506E+05 0.000E+00 a 0 3242 4079 4080 #QU 0.977 #SUP 0.98 76 8.194 9.010 121.398 3 U 8.812E+04 0.000E+00 a 0 4040 4079 4080 #QU 0.939 #SUP 0.94 77 7.876 9.009 121.437 3 U 9.658E+04 0.000E+00 a 0 180 4079 4080 #QU 0.894 #SUP 0.89 78 6.875 9.007 121.428 3 U 3.557E+05 0.000E+00 a 0 4016 4079 4080 #QU 0.998 #SUP 1.00 83 5.960 9.015 121.457 4 U 1.439E+05 0.000E+00 a 0 0 0 0 84 5.793 9.011 121.429 3 U 1.948E+06 0.000E+00 a 0 4015 4079 4080 #QU 0.759 #SUP 0.76 85 5.495 9.016 121.601 3 U 1.495E+05 0.000E+00 a 0 3104 4079 4080 #QU 0.530 #SUP 0.53 86 5.323 9.012 121.419 3 U 8.882E+05 0.000E+00 a 0 3112 4079 4080 #VC 0.58439 #QU 0.828 #SUP 0.95 4156 4079 4080 #VC 0.41561 #QU 0.700 #SUP 0.95 89 3.191 8.180 122.777 3 U 8.507E+05 0.000E+00 a 0 4042 4040 4041 #QU 0.673 #SUP 0.67 90 2.781 8.181 122.796 3 U 1.373E+06 0.000E+00 a 0 4081 4040 4041 #VC 0.53642 #QU 0.855 #SUP 0.96 4043 4040 4041 #VC 0.46358 #QU 0.717 #SUP 0.96 91 2.628 8.180 122.804 4 U 9.875E+04 0.000E+00 a 0 0 0 0 93 2.051 8.192 122.827 3 U 8.830E+04 0.000E+00 a 0 3713 4040 4041 #QU 0.578 #SUP 0.58 94 1.750 8.176 122.792 3 U 1.560E+05 0.000E+00 a 0 4035 4040 4041 #QU 0.599 #SUP 0.60 96 1.296 8.174 122.740 3 U 8.345E+04 0.000E+00 a 0 4033 4040 4041 #QU 0.832 #SUP 0.83 97 7.673 8.180 122.810 3 U 1.422E+05 0.000E+00 a 0 4030 4040 4041 #QU 0.776 #SUP 0.78 100 5.744 8.180 122.809 3 U 6.634E+05 0.000E+00 a 0 4213 4040 4041 #QU 0.654 #SUP 0.65 101 5.301 8.179 122.778 3 U 1.889E+06 0.000E+00 a 0 4156 4040 4041 #QU 0.817 #SUP 0.82 102 5.071 8.181 122.808 3 U 4.658E+05 0.000E+00 a 0 4163 4040 4041 #QU 0.963 #SUP 0.96 103 4.684 8.187 122.763 4 U 1.227E+05 0.000E+00 a 0 0 0 0 105 8.973 8.180 122.861 3 U 1.502E+05 0.000E+00 a 0 4079 4040 4041 #QU 0.713 #SUP 0.71 106 8.581 8.177 122.918 3 U 1.036E+05 0.000E+00 a 0 511 549 548 #VC 0.27455 #QU 0.338 #SUP 0.96 4076 4040 4041 #VC 0.72545 #QU 0.937 #SUP 0.96 108 2.794 6.851 113.889 3 U 1.481E+05 0.000E+00 a 0 4043 4038 4037 #QU 0.765 #SUP 0.77 109 2.025 6.852 113.830 3 U 1.068E+05 0.000E+00 a 0 3254 4038 4037 #VC 0.27693 #QU 0.353 #SUP 0.81 4155 4038 4037 #VC 0.72307 #QU 0.707 #SUP 0.81 111 4.794 6.854 113.898 3 U 2.395E+05 0.000E+00 a 0 3630 4038 4037 #QU 0.853 #SUP 0.85 112 8.105 6.855 113.793 3 U 7.235E+05 0.000E+00 a 0 4036 4038 4037 #QU 0.992 #SUP 0.99 113 3.230 8.094 113.853 3 U 9.454E+04 0.000E+00 a 0 4075 4036 4037 #QU 0.459 #SUP 0.46 115 2.796 8.107 113.920 3 U 1.173E+05 0.000E+00 a 0 4043 4036 4037 #QU 0.671 #SUP 0.67 116 6.856 8.107 113.863 3 U 5.835E+05 0.000E+00 a 0 4038 4036 4037 #QU 0.967 #SUP 0.97 119 5.057 8.093 113.859 3 U 9.333E+04 0.000E+00 a 0 4163 4036 4037 #QU 0.991 #SUP 0.99 125 4.140 8.591 126.018 3 U 6.496E+05 0.000E+00 a 0 4165 4076 4077 #QU 0.939 #SUP 0.94 126 3.481 8.597 125.972 4 U 8.645E+04 0.000E+00 a 0 0 0 0 127 3.210 8.592 126.117 4 U 1.970E+05 0.000E+00 a 0 0 0 0 128 2.798 8.592 126.090 3 U 2.761E+05 0.000E+00 a 0 4043 4076 4077 #QU 0.637 #SUP 0.64 129 2.042 8.592 125.946 3 U 1.941E+05 0.000E+00 a 0 4155 4076 4077 #QU 0.616 #SUP 0.62 130 1.956 8.590 126.035 3 U 1.936E+05 0.000E+00 a 0 3585 4076 4077 #QU 0.829 #SUP 0.83 131 1.789 8.592 126.069 3 U 1.052E+06 0.000E+00 a 0 4166 4076 4077 #QU 0.977 #SUP 0.98 132 1.646 8.593 126.028 3 U 4.300E+05 0.000E+00 a 0 4167 4076 4077 #QU 0.815 #SUP 0.81 133 1.479 8.592 126.059 3 U 3.229E+05 0.000E+00 a 0 4168 4076 4077 #QU 0.602 #SUP 0.60 134 8.200 8.592 126.045 3 U 7.257E+05 0.000E+00 a 0 4069 4076 4077 #QU 0.970 #SUP 0.97 135 7.848 8.592 126.057 3 U 3.266E+05 0.000E+00 a 0 180 4076 4077 #QU 0.973 #SUP 0.97 140 5.078 8.591 126.046 3 U 1.905E+06 0.000E+00 a 0 4163 4076 4077 #QU 0.722 #SUP 0.72 142 4.674 8.592 126.040 4 U 7.238E+05 0.000E+00 a 0 0 0 0 144 4.284 8.202 117.312 3 U 1.014E+06 0.000E+00 a 0 4071 4069 4070 #QU 0.925 #SUP 0.93 146 4.138 8.200 117.313 3 U 2.988E+05 0.000E+00 a 0 4165 4069 4070 #QU 0.953 #SUP 0.95 147 3.215 8.201 117.400 4 U 1.772E+05 0.000E+00 a 0 0 0 0 149 2.215 8.202 117.333 3 U 1.453E+06 0.000E+00 a 0 4073 4069 4070 #QU 0.649 #SUP 0.65 150 2.029 8.202 117.323 3 U 9.107E+05 0.000E+00 a 0 4155 4069 4070 #QU 0.953 #SUP 0.95 151 1.832 8.201 117.356 3 U 8.594E+05 0.000E+00 a 0 4074 4069 4070 #QU 0.983 #SUP 0.98 152 1.704 8.202 117.283 3 U 5.026E+05 0.000E+00 a 0 4183 4069 4070 #QU 0.869 #SUP 0.87 153 1.488 8.201 117.241 3 U 1.569E+05 0.000E+00 a 0 4168 4069 4070 #QU 0.478 #SUP 0.48 154 1.239 8.206 117.362 3 U 2.301E+05 0.000E+00 a 0 4022 4069 4070 #QU 0.600 #SUP 0.60 157 5.077 8.203 117.276 3 U 1.917E+05 0.000E+00 a 0 4163 4069 4070 #QU 0.698 #SUP 0.70 158 8.601 8.201 117.360 3 U 6.125E+05 0.000E+00 a 0 4076 4069 4070 #QU 0.959 #SUP 0.96 160 4.376 8.173 107.152 3 U 8.913E+05 0.000E+00 a 0 4021 4019 4020 #QU 0.957 #SUP 0.96 161 4.165 8.176 107.266 3 U 1.488E+05 0.000E+00 a 0 3157 795 794 #QU 0.832 #SUP 0.83 163 3.777 8.177 107.186 3 U 1.305E+05 0.000E+00 a 0 4028 4019 4020 #QU 0.588 #SUP 0.59 165 3.202 8.176 107.221 3 U 2.069E+05 0.000E+00 a 0 4042 4019 4020 #QU 0.416 #SUP 0.42 166 2.803 8.175 107.137 3 U 1.121E+05 0.000E+00 a 0 4043 4019 4020 #QU 0.538 #SUP 0.54 168 2.210 8.171 107.207 3 U 5.413E+05 0.000E+00 a 0 4073 4019 4020 #QU 0.891 #SUP 0.89 169 2.036 8.173 107.145 3 U 4.268E+05 0.000E+00 a 0 4155 4019 4020 #QU 0.883 #SUP 0.88 171 1.816 8.170 107.153 3 U 1.536E+05 0.000E+00 a 0 3348 795 794 #VC 0.39086 #QU 0.520 #SUP 0.95 4074 4019 4020 #VC 0.60914 #QU 0.887 #SUP 0.95 172 1.697 8.173 107.125 3 U 1.621E+05 0.000E+00 a 0 4183 4019 4020 #QU 0.930 #SUP 0.93 174 1.224 8.173 107.201 3 U 1.220E+06 0.000E+00 a 0 4022 4019 4020 #QU 0.800 #SUP 0.80 176 7.648 8.177 107.111 3 U 1.442E+05 0.000E+00 a 0 4030 4019 4020 #QU 0.884 #SUP 0.88 179 4.369 8.289 111.196 3 U 6.005E+05 0.000E+00 a 0 4021 4025 4026 #VC 0.68966 #QU 0.998 #SUP 1.00 4023 4025 4026 #VC 0.31034 #QU 0.310 #SUP 1.00 181 4.130 8.288 111.198 3 U 1.283E+06 0.000E+00 a 0 4027 4025 4026 #QU 0.967 #SUP 0.97 182 3.776 8.289 111.187 3 U 1.528E+06 0.000E+00 a 0 4028 4025 4026 #QU 0.967 #SUP 0.97 184 3.205 8.285 111.263 4 U 1.811E+05 0.000E+00 a 0 0 0 0 185 2.803 8.296 111.078 3 U 1.418E+05 0.000E+00 a 0 4043 4025 4026 #QU 0.403 #SUP 0.40 189 1.769 8.287 111.178 4 U 2.516E+05 0.000E+00 a 0 0 0 0 192 1.227 8.288 111.249 3 U 2.564E+05 0.000E+00 a 0 4022 4025 4026 #QU 0.901 #SUP 0.90 193 7.648 8.288 111.210 3 U 1.004E+06 0.000E+00 a 0 4030 4025 4026 #QU 0.939 #SUP 0.94 195 4.393 7.646 119.139 3 U 1.370E+06 0.000E+00 a 0 4032 4030 4031 #QU 0.978 #SUP 0.98 196 4.135 7.648 119.150 3 U 4.341E+05 0.000E+00 a 0 4027 4030 4031 #QU 0.923 #SUP 0.92 198 3.791 7.647 119.174 3 U 4.379E+05 0.000E+00 a 0 4028 4030 4031 #QU 0.775 #SUP 0.78 199 3.181 7.647 119.127 3 U 4.076E+05 0.000E+00 a 0 4042 4030 4031 #QU 0.664 #SUP 0.66 201 2.989 7.643 119.094 4 U 9.258E+04 0.000E+00 a 0 0 0 0 202 2.803 7.646 119.119 3 U 2.527E+05 0.000E+00 a 0 4081 4030 4031 #VC 0.47913 #QU 0.442 #SUP 0.78 4043 4030 4031 #VC 0.52087 #QU 0.612 #SUP 0.78 204 1.748 7.647 119.154 3 U 2.220E+06 0.000E+00 a 0 4035 4030 4031 #QU 0.624 #SUP 0.62 205 1.357 7.646 119.153 3 U 8.008E+05 0.000E+00 a 0 4034 4030 4031 #QU 0.594 #SUP 0.59 213 8.270 7.647 119.167 3 U 1.234E+06 0.000E+00 a 0 4025 4030 4031 #QU 0.810 #SUP 0.81 214 8.143 7.646 119.143 3 U 4.342E+05 0.000E+00 a 0 4040 4030 4031 #QU 0.538 #SUP 0.54 216 4.456 8.902 120.247 3 U 9.124E+05 0.000E+00 a 0 4003 4001 4002 #QU 0.950 #SUP 0.95 217 2.889 8.902 120.265 3 U 4.845E+05 0.000E+00 a 0 4017 4001 4002 #VC 0.51049 #QU 0.542 #SUP 0.94 4211 4001 4002 #VC 0.48951 #QU 0.878 #SUP 0.94 218 2.554 8.902 120.213 3 U 7.609E+05 0.000E+00 a 0 4212 4001 4002 #QU 0.767 #SUP 0.77 219 2.029 8.902 120.254 3 U 6.921E+05 0.000E+00 a 0 4009 4001 4002 #QU 0.984 #SUP 0.98 220 1.783 8.902 120.220 3 U 4.113E+05 0.000E+00 a 0 4169 4001 4002 #QU 0.874 #SUP 0.87 221 1.491 8.900 120.249 3 U 5.761E+05 0.000E+00 a 0 4170 4001 4002 #QU 0.891 #SUP 0.89 222 0.726 8.901 120.235 3 U 6.080E+05 0.000E+00 a 0 4307 4001 4002 #QU 0.703 #SUP 0.70 227 6.885 8.899 120.148 3 U 1.581E+05 0.000E+00 a 0 4016 4001 4002 #QU 0.367 #SUP 0.37 229 5.751 8.901 120.231 3 U 2.124E+06 0.000E+00 a 0 4213 4001 4002 #QU 0.721 #SUP 0.72 231 5.307 8.902 120.219 3 U 5.347E+05 0.000E+00 a 0 4156 4001 4002 #QU 0.479 #SUP 0.48 233 2.051 6.759 111.771 3 U 1.343E+05 0.000E+00 a 0 4009 4162 4161 #QU 0.760 #SUP 0.76 237 7.385 6.756 111.797 3 U 3.087E+06 0.000E+00 a 0 4160 4162 4161 #QU 0.939 #SUP 0.94 240 2.046 7.386 111.810 3 U 1.988E+05 0.000E+00 a 0 4009 4160 4161 #QU 0.904 #SUP 0.90 242 6.757 7.389 111.803 3 U 3.014E+06 0.000E+00 a 0 4162 4160 4161 #QU 0.956 #SUP 0.96 245 4.456 8.380 121.433 3 U 2.527E+06 0.000E+00 a 0 4003 4084 4085 #QU 0.613 #SUP 0.61 247 3.139 8.383 121.518 3 U 1.345E+05 0.000E+00 a 0 4091 4084 4085 #QU 0.897 #SUP 0.90 248 2.037 8.378 121.412 3 U 3.888E+05 0.000E+00 a 0 4009 4084 4085 #QU 0.988 #SUP 0.99 249 1.804 8.381 121.419 3 U 1.418E+06 0.000E+00 a 0 4086 4084 4085 #QU 0.919 #SUP 0.92 250 1.646 8.380 121.422 3 U 1.313E+06 0.000E+00 a 0 4087 4084 4085 #QU 0.925 #SUP 0.93 251 1.504 8.381 121.460 3 U 5.198E+05 0.000E+00 a 0 4088 4084 4085 #QU 0.735 #SUP 0.74 253 0.731 8.383 121.438 3 U 1.524E+05 0.000E+00 a 0 4307 4084 4085 #VC 0.64317 #QU 0.857 #SUP 0.91 4056 4084 4085 #VC 0.35683 #QU 0.345 #SUP 0.91 255 4.997 8.381 121.439 3 U 6.032E+05 0.000E+00 a 0 4090 4084 4085 #QU 0.950 #SUP 0.95 257 9.100 8.382 121.496 3 U 1.749E+05 0.000E+00 a 0 4092 4084 4085 #QU 0.969 #SUP 0.97 260 4.428 9.110 131.093 3 U 7.591E+05 0.000E+00 a 0 4101 4092 4093 #QU 0.847 #SUP 0.85 263 2.555 9.112 131.066 3 U 2.631E+05 0.000E+00 a 0 4328 4092 4093 #QU 0.890 #SUP 0.89 265 2.020 9.108 131.075 3 U 9.953E+05 0.000E+00 a 0 4103 4092 4093 #QU 0.630 #SUP 0.63 266 1.649 9.110 131.038 3 U 9.047E+05 0.000E+00 a 0 4087 4092 4093 #VC 0.42684 #QU 0.632 #SUP 0.97 4104 4092 4093 #VC 0.57316 #QU 0.911 #SUP 0.97 268 0.720 9.109 131.078 3 U 4.600E+05 0.000E+00 a 0 4307 4092 4093 #QU 0.785 #SUP 0.78 269 8.543 9.112 131.021 3 U 1.348E+05 0.000E+00 a 0 4059 4092 4093 #QU 0.931 #SUP 0.93 271 6.876 9.108 131.093 3 U 1.799E+05 0.000E+00 a 0 4016 4092 4093 #QU 0.966 #SUP 0.97 273 6.566 9.109 131.316 3 U 9.490E+04 0.000E+00 a 0 4191 4092 4093 #QU 0.771 #SUP 0.77 275 6.561 9.112 131.124 3 U 1.166E+05 0.000E+00 a 0 4191 4092 4093 #QU 0.923 #SUP 0.92 278 5.005 9.109 131.093 3 U 2.259E+06 0.000E+00 a 0 4090 4092 4093 #QU 0.581 #SUP 0.58 279 9.002 9.252 129.260 3 U 2.429E+05 0.000E+00 a 0 867 4050 4051 #VC 0.34502 #QU 0.368 #SUP 0.90 4013 4050 4051 #VC 0.65498 #QU 0.849 #SUP 0.90 ; 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 . . . 4.7 . . 34261 10 2 . . N 15 N . folded 26 ppm . . . 119 . . 34261 10 3 . . H 1 HN . . 13.6 ppm . . . 4.7 . . 34261 10 stop_ save_ save_spectral_peak_list_11 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_11 _Spectral_peak_list.Entry_ID 34261 _Spectral_peak_list.ID 11 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 4 _Spectral_peak_list.Sample_label $sample_4 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 18 _Spectral_peak_list.Experiment_name '3D 13C,15N-filtered, 15N edited 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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _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 4 3.980 8.146 119.281 9 U 6.004E+04 0.000E+00 a 0 3355 4044 4045 6 4.364 8.549 121.210 4 U 5.369E+04 0.000E+00 a 0 0 0 0 8 1.708 9.246 128.905 3 U 1.545E+05 0.000E+00 a 0 4054 4050 4051 #QU 0.624 #SUP 0.62 9 0.700 9.244 129.027 3 U 1.151E+05 0.000E+00 a 0 4311 4050 4051 #QU 0.683 #SUP 0.68 11 8.469 9.243 129.150 3 U 6.412E+04 0.000E+00 a 0 145 4050 4051 #QU 0.690 #SUP 0.69 13 5.509 9.249 128.982 9 U 2.004E+05 0.000E+00 a 0 3104 4050 4051 15 2.042 9.003 121.324 3 U 6.783E+04 0.000E+00 a 0 3713 4079 4080 #QU 0.301 #SUP 0.30 18 1.126 9.010 121.183 9 U 1.163E+05 0.000E+00 a 0 3250 4079 4080 19 -0.221 9.004 121.325 9 U 6.427E+04 0.000E+00 a 0 3242 4079 4080 20 7.869 9.013 121.327 9 U 8.982E+04 0.000E+00 a 0 180 4079 4080 23 5.333 9.010 121.214 9 U 3.070E+05 0.000E+00 a 0 3112 4079 4080 27 2.254 6.854 113.819 4 U 5.402E+04 0.000E+00 a 0 0 0 0 28 2.066 6.856 113.618 3 U 6.657E+04 0.000E+00 a 0 3713 4038 4037 #QU 0.312 #SUP 0.31 31 2.030 8.588 125.911 3 U 1.062E+05 0.000E+00 a 0 4155 4076 4077 #QU 0.735 #SUP 0.73 34 7.848 8.595 125.742 3 U 1.238E+05 0.000E+00 a 0 180 4076 4077 #QU 0.882 #SUP 0.88 35 5.340 8.594 125.968 3 U 7.273E+04 0.000E+00 a 0 3112 4076 4077 #QU 0.894 #SUP 0.89 36 5.071 8.589 125.888 3 U 5.625E+04 0.000E+00 a 0 4163 4076 4077 #QU 0.967 #SUP 0.97 37 4.686 8.590 125.747 4 U 2.655E+05 0.000E+00 a 0 0 0 0 45 0.861 6.756 111.588 4 U 7.241E+04 0.000E+00 a 0 0 0 0 #QU 0.006 47 7.434 6.749 111.596 4 U 6.883E+04 0.000E+00 a 0 0 0 0 48 7.269 6.754 111.623 4 U 6.142E+04 0.000E+00 a 0 0 0 0 50 6.741 7.390 111.613 3 U 7.355E+04 0.000E+00 a 0 4162 4160 4161 #QU 0.994 #SUP 0.99 54 4.800 6.856 113.593 3 U 2.020E+05 0.000E+00 a 0 3630 4038 4037 #QU 0.592 #SUP 0.59 55 4.796 8.110 113.590 3 U 1.045E+05 0.000E+00 a 0 3630 4036 4037 #QU 0.701 #SUP 0.70 56 8.971 9.250 129.070 3 U 5.700E+04 0.000E+00 a 0 867 4050 4051 #QU 0.949 #SUP 0.95 57 8.961 9.012 121.129 9 U 1.082E+05 0.000E+00 a 0 867 4079 4080 58 4.741 8.590 125.888 9 U 2.277E+05 0.000E+00 a 0 3143 4076 4077 64 4.283 8.148 119.322 9 U 4.705E+04 0.000E+00 a 0 3354 4044 4045 ; 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 . . . 4.7 . . 34261 11 2 . . N 15 N . folded 26 ppm . . . 119 . . 34261 11 3 . . H 1 HN . . 13.6 ppm . . . 4.7 . . 34261 11 stop_ save_