data_50458 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50458 _Entry.Title ; Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to EB-47 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-09-03 _Entry.Accession_date 2020-09-03 _Entry.Last_release_date 2020-09-03 _Entry.Original_release_date 2020-09-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to EB-47' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Tom Ogden . E.H. . 0000-0002-5778-2002 50458 2 Ji-Chun Yang . . . 0000-0003-1933-5372 50458 3 David Neuhaus . . . 0000-0002-8561-7485 50458 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50458 heteronucl_NOEs 1 50458 heteronucl_T1_relaxation 1 50458 heteronucl_T1rho_relaxation 1 50458 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 301 50458 '1H chemical shifts' 301 50458 'T1 relaxation values' 238 50458 'T1rho relaxation values' 235 50458 'heteronuclear NOE values' 295 50458 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 . . 2021-04-13 2020-09-03 update BMRB 'update entry citation' 50458 1 . . 2020-09-15 2020-09-03 original author 'original release' 50458 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50454 'human PARP-1 CAT domain HN, N, CA and CB assignments and backbone amide group 15N relaxation data' 50458 BMRB 50455 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to veliparib' 50458 BMRB 50456 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to olaparib' 50458 BMRB 50457 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to talazoparib' 50458 BMRB 50459 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain L765F mutant' 50458 BMRB 50460 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain L765A mutant' 50458 BMRB 50461 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain L713F mutant' 50458 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50458 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33511412 _Citation.DOI 10.1093/nar/gkab020 _Citation.Full_citation . _Citation.Title ; Dynamics of the HD regulatory subdomain of PARP-1; substrate access and allostery in PARP activation and inhibition ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 49 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2266 _Citation.Page_last 2288 _Citation.Year 2021 _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 Tom Ogden . E.H. . . 50458 1 2 Ji-Chun Yang . . . . 50458 1 3 Marianne Schimpl . . . . 50458 1 4 Laura Easton . E. . . 50458 1 5 Elizabeth Underwood . . . . 50458 1 6 Philip Rawlins . B. . . 50458 1 7 Michael McCauley . M. . . 50458 1 8 Marie-France Langelier . . . . 50458 1 9 John Pascal . M. . . 50458 1 10 Kevin Embrey . J. . . 50458 1 11 David Neuhaus . . . . 50458 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50458 _Assembly.ID 1 _Assembly.Name PARP-1_CAT_domain_EB-47_complex _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'The EB-47 is PARP inhibitor.' _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 PARP-1_CAT_domain 1 $entity_1 . . yes native no no . protein . 50458 1 2 EB-47 2 $entity_UHB . . no native no no . ligand . 50458 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50458 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GTVNPGTKSKLPKPVQDLIK MIFDVESMKKAMVEYEIDLQ KMPLGKLSKRQIQAAYSILS EVQQAVSQGSSDSQILDLSN RFYTLIPHDFGMKKPPLLNN ADSVQAKAEMLDNLLDIEVA YSLLRGGSDDSSKDPIDVNY EKLKTDIKVVDRDSEEAEII RKYVKNTHATTHNAYDLEVI DIFKIEREGECQRYKPFKQL HNRRLLWHGSRTTNFAGILS QGLRIAPPEAPVTGYMFGKG IYFADMVSKSANYCHTSQGD PIGLILLGEVALGNMYELKH ASHISKLPKGKHSVKGLGKT TPDPSANISLDGVDVPLGTG ISSGVNDTSLLYNEYIVYDI AQVNLKYLLKLKFNFKTSLW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The first residue in the sequence supplied here is a non-native glycine arising from cloning. The remaining residues are residues 656-1014 of human PARP-1 (the isoform having Ala at position 762). ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 360 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 655 GLY . 50458 1 2 656 THR . 50458 1 3 657 VAL . 50458 1 4 658 ASN . 50458 1 5 659 PRO . 50458 1 6 660 GLY . 50458 1 7 661 THR . 50458 1 8 662 LYS . 50458 1 9 663 SER . 50458 1 10 664 LYS . 50458 1 11 665 LEU . 50458 1 12 666 PRO . 50458 1 13 667 LYS . 50458 1 14 668 PRO . 50458 1 15 669 VAL . 50458 1 16 670 GLN . 50458 1 17 671 ASP . 50458 1 18 672 LEU . 50458 1 19 673 ILE . 50458 1 20 674 LYS . 50458 1 21 675 MET . 50458 1 22 676 ILE . 50458 1 23 677 PHE . 50458 1 24 678 ASP . 50458 1 25 679 VAL . 50458 1 26 680 GLU . 50458 1 27 681 SER . 50458 1 28 682 MET . 50458 1 29 683 LYS . 50458 1 30 684 LYS . 50458 1 31 685 ALA . 50458 1 32 686 MET . 50458 1 33 687 VAL . 50458 1 34 688 GLU . 50458 1 35 689 TYR . 50458 1 36 690 GLU . 50458 1 37 691 ILE . 50458 1 38 692 ASP . 50458 1 39 693 LEU . 50458 1 40 694 GLN . 50458 1 41 695 LYS . 50458 1 42 696 MET . 50458 1 43 697 PRO . 50458 1 44 698 LEU . 50458 1 45 699 GLY . 50458 1 46 700 LYS . 50458 1 47 701 LEU . 50458 1 48 702 SER . 50458 1 49 703 LYS . 50458 1 50 704 ARG . 50458 1 51 705 GLN . 50458 1 52 706 ILE . 50458 1 53 707 GLN . 50458 1 54 708 ALA . 50458 1 55 709 ALA . 50458 1 56 710 TYR . 50458 1 57 711 SER . 50458 1 58 712 ILE . 50458 1 59 713 LEU . 50458 1 60 714 SER . 50458 1 61 715 GLU . 50458 1 62 716 VAL . 50458 1 63 717 GLN . 50458 1 64 718 GLN . 50458 1 65 719 ALA . 50458 1 66 720 VAL . 50458 1 67 721 SER . 50458 1 68 722 GLN . 50458 1 69 723 GLY . 50458 1 70 724 SER . 50458 1 71 725 SER . 50458 1 72 726 ASP . 50458 1 73 727 SER . 50458 1 74 728 GLN . 50458 1 75 729 ILE . 50458 1 76 730 LEU . 50458 1 77 731 ASP . 50458 1 78 732 LEU . 50458 1 79 733 SER . 50458 1 80 734 ASN . 50458 1 81 735 ARG . 50458 1 82 736 PHE . 50458 1 83 737 TYR . 50458 1 84 738 THR . 50458 1 85 739 LEU . 50458 1 86 740 ILE . 50458 1 87 741 PRO . 50458 1 88 742 HIS . 50458 1 89 743 ASP . 50458 1 90 744 PHE . 50458 1 91 745 GLY . 50458 1 92 746 MET . 50458 1 93 747 LYS . 50458 1 94 748 LYS . 50458 1 95 749 PRO . 50458 1 96 750 PRO . 50458 1 97 751 LEU . 50458 1 98 752 LEU . 50458 1 99 753 ASN . 50458 1 100 754 ASN . 50458 1 101 755 ALA . 50458 1 102 756 ASP . 50458 1 103 757 SER . 50458 1 104 758 VAL . 50458 1 105 759 GLN . 50458 1 106 760 ALA . 50458 1 107 761 LYS . 50458 1 108 762 ALA . 50458 1 109 763 GLU . 50458 1 110 764 MET . 50458 1 111 765 LEU . 50458 1 112 766 ASP . 50458 1 113 767 ASN . 50458 1 114 768 LEU . 50458 1 115 769 LEU . 50458 1 116 770 ASP . 50458 1 117 771 ILE . 50458 1 118 772 GLU . 50458 1 119 773 VAL . 50458 1 120 774 ALA . 50458 1 121 775 TYR . 50458 1 122 776 SER . 50458 1 123 777 LEU . 50458 1 124 778 LEU . 50458 1 125 779 ARG . 50458 1 126 780 GLY . 50458 1 127 781 GLY . 50458 1 128 782 SER . 50458 1 129 783 ASP . 50458 1 130 784 ASP . 50458 1 131 785 SER . 50458 1 132 786 SER . 50458 1 133 787 LYS . 50458 1 134 788 ASP . 50458 1 135 789 PRO . 50458 1 136 790 ILE . 50458 1 137 791 ASP . 50458 1 138 792 VAL . 50458 1 139 793 ASN . 50458 1 140 794 TYR . 50458 1 141 795 GLU . 50458 1 142 796 LYS . 50458 1 143 797 LEU . 50458 1 144 798 LYS . 50458 1 145 799 THR . 50458 1 146 800 ASP . 50458 1 147 801 ILE . 50458 1 148 802 LYS . 50458 1 149 803 VAL . 50458 1 150 804 VAL . 50458 1 151 805 ASP . 50458 1 152 806 ARG . 50458 1 153 807 ASP . 50458 1 154 808 SER . 50458 1 155 809 GLU . 50458 1 156 810 GLU . 50458 1 157 811 ALA . 50458 1 158 812 GLU . 50458 1 159 813 ILE . 50458 1 160 814 ILE . 50458 1 161 815 ARG . 50458 1 162 816 LYS . 50458 1 163 817 TYR . 50458 1 164 818 VAL . 50458 1 165 819 LYS . 50458 1 166 820 ASN . 50458 1 167 821 THR . 50458 1 168 822 HIS . 50458 1 169 823 ALA . 50458 1 170 824 THR . 50458 1 171 825 THR . 50458 1 172 826 HIS . 50458 1 173 827 ASN . 50458 1 174 828 ALA . 50458 1 175 829 TYR . 50458 1 176 830 ASP . 50458 1 177 831 LEU . 50458 1 178 832 GLU . 50458 1 179 833 VAL . 50458 1 180 834 ILE . 50458 1 181 835 ASP . 50458 1 182 836 ILE . 50458 1 183 837 PHE . 50458 1 184 838 LYS . 50458 1 185 839 ILE . 50458 1 186 840 GLU . 50458 1 187 841 ARG . 50458 1 188 842 GLU . 50458 1 189 843 GLY . 50458 1 190 844 GLU . 50458 1 191 845 CYS . 50458 1 192 846 GLN . 50458 1 193 847 ARG . 50458 1 194 848 TYR . 50458 1 195 849 LYS . 50458 1 196 850 PRO . 50458 1 197 851 PHE . 50458 1 198 852 LYS . 50458 1 199 853 GLN . 50458 1 200 854 LEU . 50458 1 201 855 HIS . 50458 1 202 856 ASN . 50458 1 203 857 ARG . 50458 1 204 858 ARG . 50458 1 205 859 LEU . 50458 1 206 860 LEU . 50458 1 207 861 TRP . 50458 1 208 862 HIS . 50458 1 209 863 GLY . 50458 1 210 864 SER . 50458 1 211 865 ARG . 50458 1 212 866 THR . 50458 1 213 867 THR . 50458 1 214 868 ASN . 50458 1 215 869 PHE . 50458 1 216 870 ALA . 50458 1 217 871 GLY . 50458 1 218 872 ILE . 50458 1 219 873 LEU . 50458 1 220 874 SER . 50458 1 221 875 GLN . 50458 1 222 876 GLY . 50458 1 223 877 LEU . 50458 1 224 878 ARG . 50458 1 225 879 ILE . 50458 1 226 880 ALA . 50458 1 227 881 PRO . 50458 1 228 882 PRO . 50458 1 229 883 GLU . 50458 1 230 884 ALA . 50458 1 231 885 PRO . 50458 1 232 886 VAL . 50458 1 233 887 THR . 50458 1 234 888 GLY . 50458 1 235 889 TYR . 50458 1 236 890 MET . 50458 1 237 891 PHE . 50458 1 238 892 GLY . 50458 1 239 893 LYS . 50458 1 240 894 GLY . 50458 1 241 895 ILE . 50458 1 242 896 TYR . 50458 1 243 897 PHE . 50458 1 244 898 ALA . 50458 1 245 899 ASP . 50458 1 246 900 MET . 50458 1 247 901 VAL . 50458 1 248 902 SER . 50458 1 249 903 LYS . 50458 1 250 904 SER . 50458 1 251 905 ALA . 50458 1 252 906 ASN . 50458 1 253 907 TYR . 50458 1 254 908 CYS . 50458 1 255 909 HIS . 50458 1 256 910 THR . 50458 1 257 911 SER . 50458 1 258 912 GLN . 50458 1 259 913 GLY . 50458 1 260 914 ASP . 50458 1 261 915 PRO . 50458 1 262 916 ILE . 50458 1 263 917 GLY . 50458 1 264 918 LEU . 50458 1 265 919 ILE . 50458 1 266 920 LEU . 50458 1 267 921 LEU . 50458 1 268 922 GLY . 50458 1 269 923 GLU . 50458 1 270 924 VAL . 50458 1 271 925 ALA . 50458 1 272 926 LEU . 50458 1 273 927 GLY . 50458 1 274 928 ASN . 50458 1 275 929 MET . 50458 1 276 930 TYR . 50458 1 277 931 GLU . 50458 1 278 932 LEU . 50458 1 279 933 LYS . 50458 1 280 934 HIS . 50458 1 281 935 ALA . 50458 1 282 936 SER . 50458 1 283 937 HIS . 50458 1 284 938 ILE . 50458 1 285 939 SER . 50458 1 286 940 LYS . 50458 1 287 941 LEU . 50458 1 288 942 PRO . 50458 1 289 943 LYS . 50458 1 290 944 GLY . 50458 1 291 945 LYS . 50458 1 292 946 HIS . 50458 1 293 947 SER . 50458 1 294 948 VAL . 50458 1 295 949 LYS . 50458 1 296 950 GLY . 50458 1 297 951 LEU . 50458 1 298 952 GLY . 50458 1 299 953 LYS . 50458 1 300 954 THR . 50458 1 301 955 THR . 50458 1 302 956 PRO . 50458 1 303 957 ASP . 50458 1 304 958 PRO . 50458 1 305 959 SER . 50458 1 306 960 ALA . 50458 1 307 961 ASN . 50458 1 308 962 ILE . 50458 1 309 963 SER . 50458 1 310 964 LEU . 50458 1 311 965 ASP . 50458 1 312 966 GLY . 50458 1 313 967 VAL . 50458 1 314 968 ASP . 50458 1 315 969 VAL . 50458 1 316 970 PRO . 50458 1 317 971 LEU . 50458 1 318 972 GLY . 50458 1 319 973 THR . 50458 1 320 974 GLY . 50458 1 321 975 ILE . 50458 1 322 976 SER . 50458 1 323 977 SER . 50458 1 324 978 GLY . 50458 1 325 979 VAL . 50458 1 326 980 ASN . 50458 1 327 981 ASP . 50458 1 328 982 THR . 50458 1 329 983 SER . 50458 1 330 984 LEU . 50458 1 331 985 LEU . 50458 1 332 986 TYR . 50458 1 333 987 ASN . 50458 1 334 988 GLU . 50458 1 335 989 TYR . 50458 1 336 990 ILE . 50458 1 337 991 VAL . 50458 1 338 992 TYR . 50458 1 339 993 ASP . 50458 1 340 994 ILE . 50458 1 341 995 ALA . 50458 1 342 996 GLN . 50458 1 343 997 VAL . 50458 1 344 998 ASN . 50458 1 345 999 LEU . 50458 1 346 1000 LYS . 50458 1 347 1001 TYR . 50458 1 348 1002 LEU . 50458 1 349 1003 LEU . 50458 1 350 1004 LYS . 50458 1 351 1005 LEU . 50458 1 352 1006 LYS . 50458 1 353 1007 PHE . 50458 1 354 1008 ASN . 50458 1 355 1009 PHE . 50458 1 356 1010 LYS . 50458 1 357 1011 THR . 50458 1 358 1012 SER . 50458 1 359 1013 LEU . 50458 1 360 1014 TRP . 50458 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 . GLY 1 1 50458 1 . THR 2 2 50458 1 . VAL 3 3 50458 1 . ASN 4 4 50458 1 . PRO 5 5 50458 1 . GLY 6 6 50458 1 . THR 7 7 50458 1 . LYS 8 8 50458 1 . SER 9 9 50458 1 . LYS 10 10 50458 1 . LEU 11 11 50458 1 . PRO 12 12 50458 1 . LYS 13 13 50458 1 . PRO 14 14 50458 1 . VAL 15 15 50458 1 . GLN 16 16 50458 1 . ASP 17 17 50458 1 . LEU 18 18 50458 1 . ILE 19 19 50458 1 . LYS 20 20 50458 1 . MET 21 21 50458 1 . ILE 22 22 50458 1 . PHE 23 23 50458 1 . ASP 24 24 50458 1 . VAL 25 25 50458 1 . GLU 26 26 50458 1 . SER 27 27 50458 1 . MET 28 28 50458 1 . LYS 29 29 50458 1 . LYS 30 30 50458 1 . ALA 31 31 50458 1 . MET 32 32 50458 1 . VAL 33 33 50458 1 . GLU 34 34 50458 1 . TYR 35 35 50458 1 . GLU 36 36 50458 1 . ILE 37 37 50458 1 . ASP 38 38 50458 1 . LEU 39 39 50458 1 . GLN 40 40 50458 1 . LYS 41 41 50458 1 . MET 42 42 50458 1 . PRO 43 43 50458 1 . LEU 44 44 50458 1 . GLY 45 45 50458 1 . LYS 46 46 50458 1 . LEU 47 47 50458 1 . SER 48 48 50458 1 . LYS 49 49 50458 1 . ARG 50 50 50458 1 . GLN 51 51 50458 1 . ILE 52 52 50458 1 . GLN 53 53 50458 1 . ALA 54 54 50458 1 . ALA 55 55 50458 1 . TYR 56 56 50458 1 . SER 57 57 50458 1 . ILE 58 58 50458 1 . LEU 59 59 50458 1 . SER 60 60 50458 1 . GLU 61 61 50458 1 . VAL 62 62 50458 1 . GLN 63 63 50458 1 . GLN 64 64 50458 1 . ALA 65 65 50458 1 . VAL 66 66 50458 1 . SER 67 67 50458 1 . GLN 68 68 50458 1 . GLY 69 69 50458 1 . SER 70 70 50458 1 . SER 71 71 50458 1 . ASP 72 72 50458 1 . SER 73 73 50458 1 . GLN 74 74 50458 1 . ILE 75 75 50458 1 . LEU 76 76 50458 1 . ASP 77 77 50458 1 . LEU 78 78 50458 1 . SER 79 79 50458 1 . ASN 80 80 50458 1 . ARG 81 81 50458 1 . PHE 82 82 50458 1 . TYR 83 83 50458 1 . THR 84 84 50458 1 . LEU 85 85 50458 1 . ILE 86 86 50458 1 . PRO 87 87 50458 1 . HIS 88 88 50458 1 . ASP 89 89 50458 1 . PHE 90 90 50458 1 . GLY 91 91 50458 1 . MET 92 92 50458 1 . LYS 93 93 50458 1 . LYS 94 94 50458 1 . PRO 95 95 50458 1 . PRO 96 96 50458 1 . LEU 97 97 50458 1 . LEU 98 98 50458 1 . ASN 99 99 50458 1 . ASN 100 100 50458 1 . ALA 101 101 50458 1 . ASP 102 102 50458 1 . SER 103 103 50458 1 . VAL 104 104 50458 1 . GLN 105 105 50458 1 . ALA 106 106 50458 1 . LYS 107 107 50458 1 . ALA 108 108 50458 1 . GLU 109 109 50458 1 . MET 110 110 50458 1 . LEU 111 111 50458 1 . ASP 112 112 50458 1 . ASN 113 113 50458 1 . LEU 114 114 50458 1 . LEU 115 115 50458 1 . ASP 116 116 50458 1 . ILE 117 117 50458 1 . GLU 118 118 50458 1 . VAL 119 119 50458 1 . ALA 120 120 50458 1 . TYR 121 121 50458 1 . SER 122 122 50458 1 . LEU 123 123 50458 1 . LEU 124 124 50458 1 . ARG 125 125 50458 1 . GLY 126 126 50458 1 . GLY 127 127 50458 1 . SER 128 128 50458 1 . ASP 129 129 50458 1 . ASP 130 130 50458 1 . SER 131 131 50458 1 . SER 132 132 50458 1 . LYS 133 133 50458 1 . ASP 134 134 50458 1 . PRO 135 135 50458 1 . ILE 136 136 50458 1 . ASP 137 137 50458 1 . VAL 138 138 50458 1 . ASN 139 139 50458 1 . TYR 140 140 50458 1 . GLU 141 141 50458 1 . LYS 142 142 50458 1 . LEU 143 143 50458 1 . LYS 144 144 50458 1 . THR 145 145 50458 1 . ASP 146 146 50458 1 . ILE 147 147 50458 1 . LYS 148 148 50458 1 . VAL 149 149 50458 1 . VAL 150 150 50458 1 . ASP 151 151 50458 1 . ARG 152 152 50458 1 . ASP 153 153 50458 1 . SER 154 154 50458 1 . GLU 155 155 50458 1 . GLU 156 156 50458 1 . ALA 157 157 50458 1 . GLU 158 158 50458 1 . ILE 159 159 50458 1 . ILE 160 160 50458 1 . ARG 161 161 50458 1 . LYS 162 162 50458 1 . TYR 163 163 50458 1 . VAL 164 164 50458 1 . LYS 165 165 50458 1 . ASN 166 166 50458 1 . THR 167 167 50458 1 . HIS 168 168 50458 1 . ALA 169 169 50458 1 . THR 170 170 50458 1 . THR 171 171 50458 1 . HIS 172 172 50458 1 . ASN 173 173 50458 1 . ALA 174 174 50458 1 . TYR 175 175 50458 1 . ASP 176 176 50458 1 . LEU 177 177 50458 1 . GLU 178 178 50458 1 . VAL 179 179 50458 1 . ILE 180 180 50458 1 . ASP 181 181 50458 1 . ILE 182 182 50458 1 . PHE 183 183 50458 1 . LYS 184 184 50458 1 . ILE 185 185 50458 1 . GLU 186 186 50458 1 . ARG 187 187 50458 1 . GLU 188 188 50458 1 . GLY 189 189 50458 1 . GLU 190 190 50458 1 . CYS 191 191 50458 1 . GLN 192 192 50458 1 . ARG 193 193 50458 1 . TYR 194 194 50458 1 . LYS 195 195 50458 1 . PRO 196 196 50458 1 . PHE 197 197 50458 1 . LYS 198 198 50458 1 . GLN 199 199 50458 1 . LEU 200 200 50458 1 . HIS 201 201 50458 1 . ASN 202 202 50458 1 . ARG 203 203 50458 1 . ARG 204 204 50458 1 . LEU 205 205 50458 1 . LEU 206 206 50458 1 . TRP 207 207 50458 1 . HIS 208 208 50458 1 . GLY 209 209 50458 1 . SER 210 210 50458 1 . ARG 211 211 50458 1 . THR 212 212 50458 1 . THR 213 213 50458 1 . ASN 214 214 50458 1 . PHE 215 215 50458 1 . ALA 216 216 50458 1 . GLY 217 217 50458 1 . ILE 218 218 50458 1 . LEU 219 219 50458 1 . SER 220 220 50458 1 . GLN 221 221 50458 1 . GLY 222 222 50458 1 . LEU 223 223 50458 1 . ARG 224 224 50458 1 . ILE 225 225 50458 1 . ALA 226 226 50458 1 . PRO 227 227 50458 1 . PRO 228 228 50458 1 . GLU 229 229 50458 1 . ALA 230 230 50458 1 . PRO 231 231 50458 1 . VAL 232 232 50458 1 . THR 233 233 50458 1 . GLY 234 234 50458 1 . TYR 235 235 50458 1 . MET 236 236 50458 1 . PHE 237 237 50458 1 . GLY 238 238 50458 1 . LYS 239 239 50458 1 . GLY 240 240 50458 1 . ILE 241 241 50458 1 . TYR 242 242 50458 1 . PHE 243 243 50458 1 . ALA 244 244 50458 1 . ASP 245 245 50458 1 . MET 246 246 50458 1 . VAL 247 247 50458 1 . SER 248 248 50458 1 . LYS 249 249 50458 1 . SER 250 250 50458 1 . ALA 251 251 50458 1 . ASN 252 252 50458 1 . TYR 253 253 50458 1 . CYS 254 254 50458 1 . HIS 255 255 50458 1 . THR 256 256 50458 1 . SER 257 257 50458 1 . GLN 258 258 50458 1 . GLY 259 259 50458 1 . ASP 260 260 50458 1 . PRO 261 261 50458 1 . ILE 262 262 50458 1 . GLY 263 263 50458 1 . LEU 264 264 50458 1 . ILE 265 265 50458 1 . LEU 266 266 50458 1 . LEU 267 267 50458 1 . GLY 268 268 50458 1 . GLU 269 269 50458 1 . VAL 270 270 50458 1 . ALA 271 271 50458 1 . LEU 272 272 50458 1 . GLY 273 273 50458 1 . ASN 274 274 50458 1 . MET 275 275 50458 1 . TYR 276 276 50458 1 . GLU 277 277 50458 1 . LEU 278 278 50458 1 . LYS 279 279 50458 1 . HIS 280 280 50458 1 . ALA 281 281 50458 1 . SER 282 282 50458 1 . HIS 283 283 50458 1 . ILE 284 284 50458 1 . SER 285 285 50458 1 . LYS 286 286 50458 1 . LEU 287 287 50458 1 . PRO 288 288 50458 1 . LYS 289 289 50458 1 . GLY 290 290 50458 1 . LYS 291 291 50458 1 . HIS 292 292 50458 1 . SER 293 293 50458 1 . VAL 294 294 50458 1 . LYS 295 295 50458 1 . GLY 296 296 50458 1 . LEU 297 297 50458 1 . GLY 298 298 50458 1 . LYS 299 299 50458 1 . THR 300 300 50458 1 . THR 301 301 50458 1 . PRO 302 302 50458 1 . ASP 303 303 50458 1 . PRO 304 304 50458 1 . SER 305 305 50458 1 . ALA 306 306 50458 1 . ASN 307 307 50458 1 . ILE 308 308 50458 1 . SER 309 309 50458 1 . LEU 310 310 50458 1 . ASP 311 311 50458 1 . GLY 312 312 50458 1 . VAL 313 313 50458 1 . ASP 314 314 50458 1 . VAL 315 315 50458 1 . PRO 316 316 50458 1 . LEU 317 317 50458 1 . GLY 318 318 50458 1 . THR 319 319 50458 1 . GLY 320 320 50458 1 . ILE 321 321 50458 1 . SER 322 322 50458 1 . SER 323 323 50458 1 . GLY 324 324 50458 1 . VAL 325 325 50458 1 . ASN 326 326 50458 1 . ASP 327 327 50458 1 . THR 328 328 50458 1 . SER 329 329 50458 1 . LEU 330 330 50458 1 . LEU 331 331 50458 1 . TYR 332 332 50458 1 . ASN 333 333 50458 1 . GLU 334 334 50458 1 . TYR 335 335 50458 1 . ILE 336 336 50458 1 . VAL 337 337 50458 1 . TYR 338 338 50458 1 . ASP 339 339 50458 1 . ILE 340 340 50458 1 . ALA 341 341 50458 1 . GLN 342 342 50458 1 . VAL 343 343 50458 1 . ASN 344 344 50458 1 . LEU 345 345 50458 1 . LYS 346 346 50458 1 . TYR 347 347 50458 1 . LEU 348 348 50458 1 . LEU 349 349 50458 1 . LYS 350 350 50458 1 . LEU 351 351 50458 1 . LYS 352 352 50458 1 . PHE 353 353 50458 1 . ASN 354 354 50458 1 . PHE 355 355 50458 1 . LYS 356 356 50458 1 . THR 357 357 50458 1 . SER 358 358 50458 1 . LEU 359 359 50458 1 . TRP 360 360 50458 1 stop_ save_ save_entity_UHB _Entity.Sf_category entity _Entity.Sf_framecode entity_UHB _Entity.Entry_ID 50458 _Entity.ID 2 _Entity.BMRB_code UHB _Entity.Name entity_UHB _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID UHB _Entity.Nonpolymer_comp_label $chem_comp_UHB _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 537.528 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ; 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide ; BMRB 50458 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ; 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide ; BMRB 50458 2 UHB 'Three letter code' 50458 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 UHB $chem_comp_UHB 50458 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50458 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50458 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50458 _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' . . . Escherichia coli BL21 DE3 . plasmid . . pET28 . . . 50458 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_UHB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_UHB _Chem_comp.Entry_ID 50458 _Chem_comp.ID UHB _Chem_comp.Provenance PDB _Chem_comp.Name ; 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide ; _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code UHB _Chem_comp.PDB_code UHB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-12-07 _Chem_comp.Modified_date 2013-12-07 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code UHB _Chem_comp.Number_atoms_all 66 _Chem_comp.Number_atoms_nh 39 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C24H25N9O6/c25-20-16-21(28-10-27-20)33(11-29-16)24-18(36)17(35)19(39-24)23(38)32-6-4-31(5-7-32)9-15(34)30-14-3-1-2-12-13(14)8-26-22(12)37/h1-3,8,10-11,17-19,24,35-36H,4-7,9H2,(H,26,37)(H2,25,27,28)/b30-14-/t17-,18+,19-,24+/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C24 H27 N9 O6' _Chem_comp.Formula_weight 537.528 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide C24 H27 N9 O6 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C24H25N9O6/c25-20-16-21(28-10-27-20)33(11-29-16)24-18(36)17(35)19(39-24)23(38)32-6-4-31(5-7-32)9-15(34)30-14-3-1-2-12-13(14)8-26-22(12)37/h1-3,8,10-11,17-19,24,35-36H,4-7,9H2,(H,26,37)(H2,25,27,28)/b30-14-/t17-,18+,19-,24+/m0/s1 ; InChI InChI 1.03 50458 UHB Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)N4CCN(CC4)CC(=O)Nc5cccc6C(=O)NCc56 SMILES_CANONICAL CACTVS 3.370 50458 UHB Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)N4CCN(CC4)CC(=O)Nc5cccc6C(=O)NCc56 SMILES CACTVS 3.370 50458 UHB O=C6C5=CC=C/C(=N/C(=O)CN4CCN(C(=O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O)CC4)C5=CN6 SMILES ACDLabs 12.01 50458 UHB QEUOCRGVJJDDTK-VBFAUCSFSA-N InChIKey InChI 1.03 50458 UHB c1cc2c(c(c1)NC(=O)CN3CCN(CC3)C(=O)C4C(C(C(O4)n5cnc6c5ncnc6N)O)O)CNC2=O SMILES 'OpenEye OEToolkits' 1.7.6 50458 UHB c1cc2c(c(c1)NC(=O)CN3CCN(CC3)C(=O)[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)CNC2=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 50458 UHB stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; 2-(4-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}piperazin-1-yl)-N-[(4Z)-1-oxo-1,2-dihydro-4H-isoindol-4-ylidene]acetamide (non-preferred name) ; 'SYSTEMATIC NAME' ACDLabs 12.01 50458 UHB ; 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 50458 UHB stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C01 C01 C01 C01 . C . . N 0 . . . 1 yes no . . . . -39.107 . -13.126 . 16.137 . 8.359 -1.777 -1.422 1 . 50458 UHB C02 C02 C02 C02 . C . . N 0 . . . 1 yes no . . . . -40.150 . -14.174 . 16.099 . 7.274 -1.240 -2.083 2 . 50458 UHB C03 C03 C03 C03 . C . . N 0 . . . 1 yes no . . . . -40.796 . -14.507 . 14.825 . 6.418 -0.370 -1.433 3 . 50458 UHB C04 C04 C04 C04 . C . . N 0 . . . 1 yes no . . . . -40.420 . -13.756 . 13.577 . 6.647 -0.030 -0.104 4 . 50458 UHB C05 C05 C05 C05 . C . . N 0 . . . 1 yes no . . . . -39.327 . -12.712 . 13.623 . 7.732 -0.564 0.565 5 . 50458 UHB C06 C06 C06 C06 . C . . N 0 . . . 1 yes no . . . . -38.697 . -12.409 . 14.878 . 8.598 -1.443 -0.087 6 . 50458 UHB C07 C07 C07 C07 . C . . N 0 . . . 1 no no . . . . -37.691 . -11.382 . 14.642 . 9.651 -1.845 0.865 7 . 50458 UHB C08 C08 C08 C08 . C . . N 0 . . . 1 no no . . . . -38.723 . -11.843 . 12.598 . 8.257 -0.411 1.971 8 . 50458 UHB N09 N09 N09 N09 . N . . N 0 . . . 1 no no . . . . -37.719 . -11.044 . 13.243 . 9.457 -1.251 2.055 9 . 50458 UHB O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . -36.966 . -10.897 . 15.466 . 10.564 -2.607 0.610 10 . 50458 UHB N11 N11 N11 N11 . N . . N 0 . . . 1 no no . . . . -41.094 . -14.120 . 12.363 . 5.781 0.851 0.554 11 . 50458 UHB C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . -41.547 . -13.223 . 11.309 . 4.540 1.063 0.071 12 . 50458 UHB O13 O13 O13 O13 . O . . N 0 . . . 1 no no . . . . -41.389 . -12.005 . 11.376 . 4.139 0.416 -0.874 13 . 50458 UHB C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . -42.240 . -13.936 . 10.094 . 3.653 2.103 0.704 14 . 50458 UHB N15 N15 N15 N15 . N . . N 0 . . . 1 no no . . . . -42.743 . -12.951 . 9.132 . 2.364 2.140 0.001 15 . 50458 UHB C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . -41.603 . -12.569 . 8.290 . 1.563 3.295 0.430 16 . 50458 UHB C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . -41.842 . -11.447 . 7.286 . 0.313 3.401 -0.451 17 . 50458 UHB N18 N18 N18 N18 . N . . N 0 . . . 1 no no . . . . -42.731 . -10.405 . 7.766 . -0.391 2.110 -0.421 18 . 50458 UHB C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . -43.960 . -10.970 . 8.192 . 0.380 0.891 -0.706 19 . 50458 UHB C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . -43.753 . -11.946 . 9.324 . 1.627 0.883 0.184 20 . 50458 UHB C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . -42.396 . -8.975 . 7.840 . -1.707 2.047 -0.138 21 . 50458 UHB C22 C22 C22 C22 . C . . S 0 . . . 1 no no . . . . -41.070 . -8.454 . 7.373 . -2.384 0.708 0.001 22 . 50458 UHB C23 C23 C23 C23 . C . . S 0 . . . 1 no no . . . . -40.011 . -8.532 . 8.456 . -2.644 0.089 -1.391 23 . 50458 UHB C24 C24 C24 C24 . C . . R 0 . . . 1 no no . . . . -39.714 . -7.150 . 8.759 . -4.014 -0.609 -1.242 24 . 50458 UHB C25 C25 C25 C25 . C . . R 0 . . . 1 no no . . . . -39.986 . -6.494 . 7.476 . -4.420 -0.330 0.222 25 . 50458 UHB O26 O26 O26 O26 . O . . N 0 . . . 1 no no . . . . -41.210 . -7.078 . 6.996 . -3.696 0.865 0.585 26 . 50458 UHB O27 O27 O27 O27 . O . . N 0 . . . 1 no no . . . . -43.205 . -8.157 . 8.288 . -2.347 3.067 0.004 27 . 50458 UHB O28 O28 O28 O28 . O . . N 0 . . . 1 no no . . . . -38.914 . -9.245 . 8.007 . -1.628 -0.863 -1.713 28 . 50458 UHB O29 O29 O29 O29 . O . . N 0 . . . 1 no no . . . . -38.364 . -6.970 . 9.272 . -3.887 -2.014 -1.468 29 . 50458 UHB N30 N30 N30 N30 . N . . N 0 . . . 1 yes no . . . . -40.095 . -5.086 . 7.518 . -5.864 -0.100 0.315 30 . 50458 UHB C31 C31 C31 C31 . C . . N 0 . . . 1 yes no . . . . -39.822 . -2.968 . 6.892 . -8.058 -0.376 0.489 31 . 50458 UHB C32 C32 C32 C32 . C . . N 0 . . . 1 yes no . . . . -39.559 . -4.250 . 6.547 . -6.834 -1.064 0.433 32 . 50458 UHB C33 C33 C33 C33 . C . . N 0 . . . 1 yes no . . . . -40.699 . -4.312 . 8.452 . -6.490 1.111 0.308 33 . 50458 UHB N34 N34 N34 N34 . N . . N 0 . . . 1 yes no . . . . -40.531 . -3.001 . 8.084 . -7.777 0.947 0.408 34 . 50458 UHB N35 N35 N35 N35 . N . . N 0 . . . 1 yes no . . . . -38.622 . -2.114 . 4.797 . -9.139 -2.454 0.668 35 . 50458 UHB C36 C36 C36 C36 . C . . N 0 . . . 1 yes no . . . . -38.347 . -3.459 . 4.444 . -7.965 -3.056 0.612 36 . 50458 UHB N37 N37 N37 N37 . N . . N 0 . . . 1 yes no . . . . -38.819 . -4.540 . 5.313 . -6.835 -2.391 0.497 37 . 50458 UHB C38 C38 C38 C38 . C . . N 0 . . . 1 yes no . . . . -39.328 . -1.829 . 5.978 . -9.237 -1.130 0.612 38 . 50458 UHB N39 N39 N39 N39 . N . . N 0 . . . 1 no no . . . . -39.576 . -0.493 . 6.313 . -10.472 -0.509 0.672 39 . 50458 UHB H01 H01 H01 H01 . H . . N 0 . . . 1 no no . . . . -38.636 . -12.873 . 17.075 . 9.021 -2.459 -1.935 40 . 50458 UHB H02 H02 H02 H02 . H . . N 0 . . . 1 no no . . . . -40.434 . -14.691 . 17.004 . 7.092 -1.500 -3.116 41 . 50458 UHB H03 H03 H03 H03 . H . . N 0 . . . 1 no no . . . . -41.540 . -15.289 . 14.783 . 5.572 0.046 -1.959 42 . 50458 UHB H081 H081 H081 H081 . H . . N 0 . . . 0 no no . . . . -38.264 . -12.457 . 11.809 . 8.515 0.631 2.162 43 . 50458 UHB H082 H082 H082 H082 . H . . N 0 . . . 0 no no . . . . -39.493 . -11.193 . 12.156 . 7.510 -0.751 2.689 44 . 50458 UHB HN09 HN09 HN09 HN09 . H . . N 0 . . . 0 no no . . . . -37.136 . -10.366 . 12.795 . 10.017 -1.359 2.839 45 . 50458 UHB H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . -41.509 . -14.588 . 9.594 . 3.488 1.851 1.751 46 . 50458 UHB H14A H14A H14A H14A . H . . N 0 . . . 0 no no . . . . -43.081 . -14.542 . 10.463 . 4.132 3.079 0.636 47 . 50458 UHB H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . -40.787 . -12.252 . 8.956 . 1.265 3.164 1.470 48 . 50458 UHB H16A H16A H16A H16A . H . . N 0 . . . 0 no no . . . . -41.291 . -13.460 . 7.726 . 2.155 4.205 0.332 49 . 50458 UHB H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . -40.872 . -10.989 . 7.042 . -0.340 4.184 -0.065 50 . 50458 UHB H17A H17A H17A H17A . H . . N 0 . . . 0 no no . . . . -42.280 . -11.884 . 6.377 . 0.605 3.635 -1.474 51 . 50458 UHB H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . -44.626 . -10.163 . 8.532 . -0.230 0.013 -0.490 52 . 50458 UHB H19A H19A H19A H19A . H . . N 0 . . . 0 no no . . . . -44.424 . -11.497 . 7.345 . 0.678 0.883 -1.754 53 . 50458 UHB H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . -44.709 . -12.462 . 9.498 . 2.265 0.043 -0.091 54 . 50458 UHB H20A H20A H20A H20A . H . . N 0 . . . 0 no no . . . . -43.481 . -11.366 . 10.219 . 1.328 0.786 1.228 55 . 50458 UHB H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -40.737 . -9.047 . 6.509 . -1.776 0.036 0.606 56 . 50458 UHB H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . -40.449 . -9.017 . 9.341 . -2.693 0.868 -2.152 57 . 50458 UHB H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . -40.433 . -6.782 . 9.506 . -4.740 -0.175 -1.929 58 . 50458 UHB H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . -39.178 . -6.764 . 6.780 . -4.125 -1.162 0.862 59 . 50458 UHB HO28 HO28 HO28 HO28 . H . . N 0 . . . 0 no no . . . . -38.259 . -9.286 . 8.694 . -1.742 -1.283 -2.577 60 . 50458 UHB HO29 HO29 HO29 HO29 . H . . N 0 . . . 0 no no . . . . -38.215 . -6.050 . 9.456 . -3.575 -2.244 -2.354 61 . 50458 UHB H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . -41.220 . -4.664 . 9.330 . -5.991 2.066 0.231 62 . 50458 UHB H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . -37.795 . -3.685 . 3.544 . -7.931 -4.135 0.661 63 . 50458 UHB HN39 HN39 HN39 HN39 . H . . N 0 . . . 0 no no . . . . -39.186 . 0.105 . 5.612 . -10.531 0.459 0.629 64 . 50458 UHB HN3A HN3A HN3A HN3A . H . . N 0 . . . 0 no no . . . . -40.563 . -0.341 . 6.369 . -11.279 -1.040 0.757 65 . 50458 UHB HN11 HN11 HN11 HN11 . H . . N 0 . . . 0 no no . . . . -41.272 . -15.095 . 12.226 . 6.073 1.309 1.357 66 . 50458 UHB stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C01 C02 yes N 1 . 50458 UHB 2 . SING C01 C06 yes N 2 . 50458 UHB 3 . SING C02 C03 yes N 3 . 50458 UHB 4 . DOUB C03 C04 yes N 4 . 50458 UHB 5 . SING C04 C05 yes N 5 . 50458 UHB 6 . SING C04 N11 no N 6 . 50458 UHB 7 . DOUB C05 C06 yes N 7 . 50458 UHB 8 . SING C05 C08 no N 8 . 50458 UHB 9 . SING C06 C07 no N 9 . 50458 UHB 10 . SING C07 N09 no N 10 . 50458 UHB 11 . DOUB C07 O10 no N 11 . 50458 UHB 12 . SING C08 N09 no N 12 . 50458 UHB 13 . SING N11 C12 no N 13 . 50458 UHB 14 . DOUB C12 O13 no N 14 . 50458 UHB 15 . SING C12 C14 no N 15 . 50458 UHB 16 . SING C14 N15 no N 16 . 50458 UHB 17 . SING N15 C16 no N 17 . 50458 UHB 18 . SING N15 C20 no N 18 . 50458 UHB 19 . SING C16 C17 no N 19 . 50458 UHB 20 . SING C17 N18 no N 20 . 50458 UHB 21 . SING N18 C19 no N 21 . 50458 UHB 22 . SING N18 C21 no N 22 . 50458 UHB 23 . SING C19 C20 no N 23 . 50458 UHB 24 . SING C21 C22 no N 24 . 50458 UHB 25 . DOUB C21 O27 no N 25 . 50458 UHB 26 . SING C22 C23 no N 26 . 50458 UHB 27 . SING C22 O26 no N 27 . 50458 UHB 28 . SING C23 C24 no N 28 . 50458 UHB 29 . SING C23 O28 no N 29 . 50458 UHB 30 . SING C24 C25 no N 30 . 50458 UHB 31 . SING C24 O29 no N 31 . 50458 UHB 32 . SING C25 O26 no N 32 . 50458 UHB 33 . SING C25 N30 no N 33 . 50458 UHB 34 . SING N30 C32 yes N 34 . 50458 UHB 35 . SING N30 C33 yes N 35 . 50458 UHB 36 . DOUB C31 C32 yes N 36 . 50458 UHB 37 . SING C31 N34 yes N 37 . 50458 UHB 38 . SING C31 C38 yes N 38 . 50458 UHB 39 . SING C32 N37 yes N 39 . 50458 UHB 40 . DOUB C33 N34 yes N 40 . 50458 UHB 41 . SING N35 C36 yes N 41 . 50458 UHB 42 . DOUB N35 C38 yes N 42 . 50458 UHB 43 . DOUB C36 N37 yes N 43 . 50458 UHB 44 . SING C38 N39 no N 44 . 50458 UHB 45 . SING C01 H01 no N 45 . 50458 UHB 46 . SING C02 H02 no N 46 . 50458 UHB 47 . SING C03 H03 no N 47 . 50458 UHB 48 . SING C08 H081 no N 48 . 50458 UHB 49 . SING C08 H082 no N 49 . 50458 UHB 50 . SING N09 HN09 no N 50 . 50458 UHB 51 . SING C14 H14 no N 51 . 50458 UHB 52 . SING C14 H14A no N 52 . 50458 UHB 53 . SING C16 H16 no N 53 . 50458 UHB 54 . SING C16 H16A no N 54 . 50458 UHB 55 . SING C17 H17 no N 55 . 50458 UHB 56 . SING C17 H17A no N 56 . 50458 UHB 57 . SING C19 H19 no N 57 . 50458 UHB 58 . SING C19 H19A no N 58 . 50458 UHB 59 . SING C20 H20 no N 59 . 50458 UHB 60 . SING C20 H20A no N 60 . 50458 UHB 61 . SING C22 H22 no N 61 . 50458 UHB 62 . SING C23 H23 no N 62 . 50458 UHB 63 . SING C24 H24 no N 63 . 50458 UHB 64 . SING C25 H25 no N 64 . 50458 UHB 65 . SING O28 HO28 no N 65 . 50458 UHB 66 . SING O29 HO29 no N 66 . 50458 UHB 67 . SING C33 H33 no N 67 . 50458 UHB 68 . SING C36 H36 no N 68 . 50458 UHB 69 . SING N39 HN39 no N 69 . 50458 UHB 70 . SING N39 HN3A no N 70 . 50458 UHB 71 . SING N11 HN11 no N 71 . 50458 UHB stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50458 _Sample.ID 1 _Sample.Name 15N_labelled_CAT_domain_EB-47_complex _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'human PARP-1 CAT domain' [U-15N] . . 1 $entity_1 . . 0.4 . . mM . . . . 50458 1 2 TRIS [U-2H] . . . . . . 50 . . mM . . . . 50458 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50458 1 4 DTT [U-2H] . . . . . . 2 . . mM . . . . 50458 1 5 EB-47 'natural abundance' . . 2 $entity_UHB . . 0.2 . . mM . . . . 50458 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50458 _Sample_condition_list.ID 1 _Sample_condition_list.Name 25degC _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 50458 1 pH 7.0 . pH 50458 1 pressure 1 . atm 50458 1 temperature 298 . K 50458 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50458 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version '3.2 and 3.5' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50458 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50458 _Software.ID 2 _Software.Type . _Software.Name MddNMR _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50458 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50458 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version 8.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50458 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50458 _Software.ID 4 _Software.Type . _Software.Name ANALYSIS _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50458 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 50458 _Software.ID 5 _Software.Type . _Software.Name SPARKY _Software.Version 3.115 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50458 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50458 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Avance_800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50458 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50458 1 2 '3D 15N-separated NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50458 1 3 '2D 1H-15N TROSY-based steady-state 15N{1H} NOE measurement' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50458 1 4 '2D 1H-15N TROSY-based 15N T1 measurement' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50458 1 5 '2D 1H-15N TROSY-based 15N T1rho measurement' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50458 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 50458 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemical_shift_reference _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl protons' . . . . ppm 0.00 external indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 50458 1 H 1 TSP 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 50458 1 N 15 TSP 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 50458 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 50458 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name EB47_NH_25 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _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 TROSY' . . . 50458 1 2 '3D 15N-separated NOESY' . . . 50458 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $software_4 . . 50458 1 5 $software_5 . . 50458 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 VAL H H 1 8.312 0.02 . 1 . . . . . 657 V HN . 50458 1 2 . 1 . 1 3 3 VAL N N 15 123.138 0.1 . 1 . . . . . 657 V N . 50458 1 3 . 1 . 1 4 4 ASN H H 1 8.657 0.02 . 1 . . . . . 658 N HN . 50458 1 4 . 1 . 1 4 4 ASN N N 15 124.610 0.1 . 1 . . . . . 658 N N . 50458 1 5 . 1 . 1 6 6 GLY H H 1 9.009 0.02 . 1 . . . . . 660 G HN . 50458 1 6 . 1 . 1 6 6 GLY N N 15 110.732 0.1 . 1 . . . . . 660 G N . 50458 1 7 . 1 . 1 7 7 THR H H 1 7.976 0.02 . 1 . . . . . 661 T HN . 50458 1 8 . 1 . 1 7 7 THR N N 15 113.401 0.1 . 1 . . . . . 661 T N . 50458 1 9 . 1 . 1 8 8 LYS H H 1 8.472 0.02 . 1 . . . . . 662 K HN . 50458 1 10 . 1 . 1 8 8 LYS N N 15 122.491 0.1 . 1 . . . . . 662 K N . 50458 1 11 . 1 . 1 9 9 SER H H 1 8.670 0.02 . 1 . . . . . 663 S HN . 50458 1 12 . 1 . 1 9 9 SER N N 15 117.268 0.1 . 1 . . . . . 663 S N . 50458 1 13 . 1 . 1 10 10 LYS H H 1 9.586 0.02 . 1 . . . . . 664 K HN . 50458 1 14 . 1 . 1 10 10 LYS N N 15 128.134 0.1 . 1 . . . . . 664 K N . 50458 1 15 . 1 . 1 11 11 LEU H H 1 8.492 0.02 . 1 . . . . . 665 L HN . 50458 1 16 . 1 . 1 11 11 LEU N N 15 123.075 0.1 . 1 . . . . . 665 L N . 50458 1 17 . 1 . 1 15 15 VAL H H 1 7.142 0.02 . 1 . . . . . 669 V HN . 50458 1 18 . 1 . 1 15 15 VAL N N 15 114.859 0.1 . 1 . . . . . 669 V N . 50458 1 19 . 1 . 1 16 16 GLN H H 1 8.030 0.02 . 1 . . . . . 670 Q HN . 50458 1 20 . 1 . 1 16 16 GLN N N 15 119.752 0.1 . 1 . . . . . 670 Q N . 50458 1 21 . 1 . 1 17 17 ASP H H 1 8.490 0.02 . 1 . . . . . 671 D HN . 50458 1 22 . 1 . 1 17 17 ASP N N 15 116.945 0.1 . 1 . . . . . 671 D N . 50458 1 23 . 1 . 1 18 18 LEU H H 1 7.512 0.02 . 1 . . . . . 672 L HN . 50458 1 24 . 1 . 1 18 18 LEU N N 15 123.263 0.1 . 1 . . . . . 672 L N . 50458 1 25 . 1 . 1 19 19 ILE H H 1 8.168 0.02 . 1 . . . . . 673 I HN . 50458 1 26 . 1 . 1 19 19 ILE N N 15 119.345 0.1 . 1 . . . . . 673 I N . 50458 1 27 . 1 . 1 20 20 LYS H H 1 8.183 0.02 . 1 . . . . . 674 K HN . 50458 1 28 . 1 . 1 20 20 LYS N N 15 118.079 0.1 . 1 . . . . . 674 K N . 50458 1 29 . 1 . 1 21 21 MET H H 1 7.550 0.02 . 1 . . . . . 675 M HN . 50458 1 30 . 1 . 1 21 21 MET N N 15 116.419 0.1 . 1 . . . . . 675 M N . 50458 1 31 . 1 . 1 23 23 PHE H H 1 7.518 0.02 . 1 . . . . . 677 F HN . 50458 1 32 . 1 . 1 23 23 PHE N N 15 117.300 0.1 . 1 . . . . . 677 F N . 50458 1 33 . 1 . 1 24 24 ASP H H 1 6.876 0.02 . 1 . . . . . 678 D HN . 50458 1 34 . 1 . 1 24 24 ASP N N 15 118.784 0.1 . 1 . . . . . 678 D N . 50458 1 35 . 1 . 1 25 25 VAL H H 1 8.715 0.02 . 1 . . . . . 679 V HN . 50458 1 36 . 1 . 1 25 25 VAL N N 15 129.427 0.1 . 1 . . . . . 679 V N . 50458 1 37 . 1 . 1 26 26 GLU H H 1 8.509 0.02 . 1 . . . . . 680 E HN . 50458 1 38 . 1 . 1 26 26 GLU N N 15 121.062 0.1 . 1 . . . . . 680 E N . 50458 1 39 . 1 . 1 27 27 SER H H 1 7.951 0.02 . 1 . . . . . 681 S HN . 50458 1 40 . 1 . 1 27 27 SER N N 15 117.094 0.1 . 1 . . . . . 681 S N . 50458 1 41 . 1 . 1 28 28 MET H H 1 7.513 0.02 . 1 . . . . . 682 M HN . 50458 1 42 . 1 . 1 28 28 MET N N 15 122.334 0.1 . 1 . . . . . 682 M N . 50458 1 43 . 1 . 1 29 29 LYS H H 1 7.980 0.02 . 1 . . . . . 683 K HN . 50458 1 44 . 1 . 1 29 29 LYS N N 15 117.726 0.1 . 1 . . . . . 683 K N . 50458 1 45 . 1 . 1 30 30 LYS H H 1 8.261 0.02 . 1 . . . . . 684 K HN . 50458 1 46 . 1 . 1 30 30 LYS N N 15 118.579 0.1 . 1 . . . . . 684 K N . 50458 1 47 . 1 . 1 31 31 ALA H H 1 7.523 0.02 . 1 . . . . . 685 A HN . 50458 1 48 . 1 . 1 31 31 ALA N N 15 120.718 0.1 . 1 . . . . . 685 A N . 50458 1 49 . 1 . 1 32 32 MET H H 1 7.441 0.02 . 1 . . . . . 686 M HN . 50458 1 50 . 1 . 1 32 32 MET N N 15 114.630 0.1 . 1 . . . . . 686 M N . 50458 1 51 . 1 . 1 33 33 VAL H H 1 8.414 0.02 . 1 . . . . . 687 V HN . 50458 1 52 . 1 . 1 33 33 VAL N N 15 120.146 0.1 . 1 . . . . . 687 V N . 50458 1 53 . 1 . 1 34 34 GLU H H 1 8.178 0.02 . 1 . . . . . 688 E HN . 50458 1 54 . 1 . 1 34 34 GLU N N 15 123.398 0.1 . 1 . . . . . 688 E N . 50458 1 55 . 1 . 1 35 35 TYR H H 1 7.448 0.02 . 1 . . . . . 689 Y HN . 50458 1 56 . 1 . 1 35 35 TYR N N 15 117.753 0.1 . 1 . . . . . 689 Y N . 50458 1 57 . 1 . 1 36 36 GLU H H 1 8.033 0.02 . 1 . . . . . 690 E HN . 50458 1 58 . 1 . 1 36 36 GLU N N 15 110.792 0.1 . 1 . . . . . 690 E N . 50458 1 59 . 1 . 1 37 37 ILE H H 1 7.410 0.02 . 1 . . . . . 691 I HN . 50458 1 60 . 1 . 1 37 37 ILE N N 15 118.181 0.1 . 1 . . . . . 691 I N . 50458 1 61 . 1 . 1 38 38 ASP H H 1 8.024 0.02 . 1 . . . . . 692 D HN . 50458 1 62 . 1 . 1 38 38 ASP N N 15 124.181 0.1 . 1 . . . . . 692 D N . 50458 1 63 . 1 . 1 39 39 LEU H H 1 8.223 0.02 . 1 . . . . . 693 L HN . 50458 1 64 . 1 . 1 39 39 LEU N N 15 127.754 0.1 . 1 . . . . . 693 L N . 50458 1 65 . 1 . 1 40 40 GLN H H 1 8.218 0.02 . 1 . . . . . 694 Q HN . 50458 1 66 . 1 . 1 40 40 GLN N N 15 116.322 0.1 . 1 . . . . . 694 Q N . 50458 1 67 . 1 . 1 41 41 LYS H H 1 7.097 0.02 . 1 . . . . . 695 K HN . 50458 1 68 . 1 . 1 41 41 LYS N N 15 117.648 0.1 . 1 . . . . . 695 K N . 50458 1 69 . 1 . 1 42 42 MET H H 1 8.471 0.02 . 1 . . . . . 696 M HN . 50458 1 70 . 1 . 1 42 42 MET N N 15 121.351 0.1 . 1 . . . . . 696 M N . 50458 1 71 . 1 . 1 44 44 LEU H H 1 8.287 0.02 . 1 . . . . . 698 L HN . 50458 1 72 . 1 . 1 44 44 LEU N N 15 120.778 0.1 . 1 . . . . . 698 L N . 50458 1 73 . 1 . 1 47 47 LEU H H 1 7.344 0.02 . 1 . . . . . 701 L HN . 50458 1 74 . 1 . 1 47 47 LEU N N 15 122.484 0.1 . 1 . . . . . 701 L N . 50458 1 75 . 1 . 1 48 48 SER H H 1 8.059 0.02 . 1 . . . . . 702 S HN . 50458 1 76 . 1 . 1 48 48 SER N N 15 118.161 0.1 . 1 . . . . . 702 S N . 50458 1 77 . 1 . 1 49 49 LYS H H 1 9.106 0.02 . 1 . . . . . 703 K HN . 50458 1 78 . 1 . 1 49 49 LYS N N 15 126.496 0.1 . 1 . . . . . 703 K N . 50458 1 79 . 1 . 1 50 50 ARG H H 1 8.362 0.02 . 1 . . . . . 704 R HN . 50458 1 80 . 1 . 1 50 50 ARG N N 15 117.335 0.1 . 1 . . . . . 704 R N . 50458 1 81 . 1 . 1 51 51 GLN H H 1 7.623 0.02 . 1 . . . . . 705 Q HN . 50458 1 82 . 1 . 1 51 51 GLN N N 15 121.096 0.1 . 1 . . . . . 705 Q N . 50458 1 83 . 1 . 1 52 52 ILE H H 1 7.784 0.02 . 1 . . . . . 706 I HN . 50458 1 84 . 1 . 1 52 52 ILE N N 15 119.096 0.1 . 1 . . . . . 706 I N . 50458 1 85 . 1 . 1 54 54 ALA H H 1 8.033 0.02 . 1 . . . . . 708 A HN . 50458 1 86 . 1 . 1 54 54 ALA N N 15 121.122 0.1 . 1 . . . . . 708 A N . 50458 1 87 . 1 . 1 55 55 ALA H H 1 8.140 0.02 . 1 . . . . . 709 A HN . 50458 1 88 . 1 . 1 55 55 ALA N N 15 123.408 0.1 . 1 . . . . . 709 A N . 50458 1 89 . 1 . 1 56 56 TYR H H 1 8.746 0.02 . 1 . . . . . 710 Y HN . 50458 1 90 . 1 . 1 56 56 TYR N N 15 122.267 0.1 . 1 . . . . . 710 Y N . 50458 1 91 . 1 . 1 57 57 SER H H 1 8.085 0.02 . 1 . . . . . 711 S HN . 50458 1 92 . 1 . 1 57 57 SER N N 15 114.401 0.1 . 1 . . . . . 711 S N . 50458 1 93 . 1 . 1 58 58 ILE H H 1 7.622 0.02 . 1 . . . . . 712 I HN . 50458 1 94 . 1 . 1 58 58 ILE N N 15 122.265 0.1 . 1 . . . . . 712 I N . 50458 1 95 . 1 . 1 60 60 SER H H 1 8.361 0.02 . 1 . . . . . 714 S HN . 50458 1 96 . 1 . 1 60 60 SER N N 15 115.453 0.1 . 1 . . . . . 714 S N . 50458 1 97 . 1 . 1 61 61 GLU H H 1 7.834 0.02 . 1 . . . . . 715 E HN . 50458 1 98 . 1 . 1 61 61 GLU N N 15 123.385 0.1 . 1 . . . . . 715 E N . 50458 1 99 . 1 . 1 62 62 VAL H H 1 8.920 0.02 . 1 . . . . . 716 V HN . 50458 1 100 . 1 . 1 62 62 VAL N N 15 122.655 0.1 . 1 . . . . . 716 V N . 50458 1 101 . 1 . 1 63 63 GLN H H 1 8.485 0.02 . 1 . . . . . 717 Q HN . 50458 1 102 . 1 . 1 63 63 GLN N N 15 119.266 0.1 . 1 . . . . . 717 Q N . 50458 1 103 . 1 . 1 64 64 GLN H H 1 7.809 0.02 . 1 . . . . . 718 Q HN . 50458 1 104 . 1 . 1 64 64 GLN N N 15 119.131 0.1 . 1 . . . . . 718 Q N . 50458 1 105 . 1 . 1 65 65 ALA H H 1 8.106 0.02 . 1 . . . . . 719 A HN . 50458 1 106 . 1 . 1 65 65 ALA N N 15 123.388 0.1 . 1 . . . . . 719 A N . 50458 1 107 . 1 . 1 66 66 VAL H H 1 8.819 0.02 . 1 . . . . . 720 V HN . 50458 1 108 . 1 . 1 66 66 VAL N N 15 118.539 0.1 . 1 . . . . . 720 V N . 50458 1 109 . 1 . 1 67 67 SER H H 1 8.085 0.02 . 1 . . . . . 721 S HN . 50458 1 110 . 1 . 1 67 67 SER N N 15 116.066 0.1 . 1 . . . . . 721 S N . 50458 1 111 . 1 . 1 68 68 GLN H H 1 7.995 0.02 . 1 . . . . . 722 Q HN . 50458 1 112 . 1 . 1 68 68 GLN N N 15 117.772 0.1 . 1 . . . . . 722 Q N . 50458 1 113 . 1 . 1 69 69 GLY H H 1 7.763 0.02 . 1 . . . . . 723 G HN . 50458 1 114 . 1 . 1 69 69 GLY N N 15 108.996 0.1 . 1 . . . . . 723 G N . 50458 1 115 . 1 . 1 70 70 SER H H 1 8.273 0.02 . 1 . . . . . 724 S HN . 50458 1 116 . 1 . 1 70 70 SER N N 15 115.732 0.1 . 1 . . . . . 724 S N . 50458 1 117 . 1 . 1 71 71 SER H H 1 8.601 0.02 . 1 . . . . . 725 S HN . 50458 1 118 . 1 . 1 71 71 SER N N 15 116.921 0.1 . 1 . . . . . 725 S N . 50458 1 119 . 1 . 1 72 72 ASP H H 1 8.855 0.02 . 1 . . . . . 726 D HN . 50458 1 120 . 1 . 1 72 72 ASP N N 15 122.593 0.1 . 1 . . . . . 726 D N . 50458 1 121 . 1 . 1 73 73 SER H H 1 8.535 0.02 . 1 . . . . . 727 S HN . 50458 1 122 . 1 . 1 73 73 SER N N 15 115.080 0.1 . 1 . . . . . 727 S N . 50458 1 123 . 1 . 1 74 74 GLN H H 1 7.750 0.02 . 1 . . . . . 728 Q HN . 50458 1 124 . 1 . 1 74 74 GLN N N 15 123.392 0.1 . 1 . . . . . 728 Q N . 50458 1 125 . 1 . 1 75 75 ILE H H 1 7.916 0.02 . 1 . . . . . 729 I HN . 50458 1 126 . 1 . 1 75 75 ILE N N 15 119.548 0.1 . 1 . . . . . 729 I N . 50458 1 127 . 1 . 1 76 76 LEU H H 1 8.457 0.02 . 1 . . . . . 730 L HN . 50458 1 128 . 1 . 1 76 76 LEU N N 15 125.010 0.1 . 1 . . . . . 730 L N . 50458 1 129 . 1 . 1 77 77 ASP H H 1 7.771 0.02 . 1 . . . . . 731 D HN . 50458 1 130 . 1 . 1 77 77 ASP N N 15 118.713 0.1 . 1 . . . . . 731 D N . 50458 1 131 . 1 . 1 78 78 LEU H H 1 8.092 0.02 . 1 . . . . . 732 L HN . 50458 1 132 . 1 . 1 78 78 LEU N N 15 118.666 0.1 . 1 . . . . . 732 L N . 50458 1 133 . 1 . 1 79 79 SER H H 1 8.373 0.02 . 1 . . . . . 733 S HN . 50458 1 134 . 1 . 1 79 79 SER N N 15 114.929 0.1 . 1 . . . . . 733 S N . 50458 1 135 . 1 . 1 80 80 ASN H H 1 8.680 0.02 . 1 . . . . . 734 N HN . 50458 1 136 . 1 . 1 80 80 ASN N N 15 118.602 0.1 . 1 . . . . . 734 N N . 50458 1 137 . 1 . 1 81 81 ARG H H 1 8.401 0.02 . 1 . . . . . 735 R HN . 50458 1 138 . 1 . 1 81 81 ARG N N 15 121.856 0.1 . 1 . . . . . 735 R N . 50458 1 139 . 1 . 1 82 82 PHE H H 1 8.392 0.02 . 1 . . . . . 736 F HN . 50458 1 140 . 1 . 1 82 82 PHE N N 15 122.340 0.1 . 1 . . . . . 736 F N . 50458 1 141 . 1 . 1 83 83 TYR H H 1 8.186 0.02 . 1 . . . . . 737 Y HN . 50458 1 142 . 1 . 1 83 83 TYR N N 15 115.633 0.1 . 1 . . . . . 737 Y N . 50458 1 143 . 1 . 1 84 84 THR H H 1 7.814 0.02 . 1 . . . . . 738 T HN . 50458 1 144 . 1 . 1 84 84 THR N N 15 115.478 0.1 . 1 . . . . . 738 T N . 50458 1 145 . 1 . 1 85 85 LEU H H 1 7.252 0.02 . 1 . . . . . 739 L HN . 50458 1 146 . 1 . 1 85 85 LEU N N 15 122.324 0.1 . 1 . . . . . 739 L N . 50458 1 147 . 1 . 1 86 86 ILE H H 1 7.691 0.02 . 1 . . . . . 740 I HN . 50458 1 148 . 1 . 1 86 86 ILE N N 15 116.775 0.1 . 1 . . . . . 740 I N . 50458 1 149 . 1 . 1 89 89 ASP H H 1 8.667 0.02 . 1 . . . . . 743 D HN . 50458 1 150 . 1 . 1 89 89 ASP N N 15 121.485 0.1 . 1 . . . . . 743 D N . 50458 1 151 . 1 . 1 90 90 PHE H H 1 8.530 0.02 . 1 . . . . . 744 F HN . 50458 1 152 . 1 . 1 90 90 PHE N N 15 122.841 0.1 . 1 . . . . . 744 F N . 50458 1 153 . 1 . 1 91 91 GLY H H 1 8.723 0.02 . 1 . . . . . 745 G HN . 50458 1 154 . 1 . 1 91 91 GLY N N 15 111.078 0.1 . 1 . . . . . 745 G N . 50458 1 155 . 1 . 1 93 93 LYS H H 1 7.835 0.02 . 1 . . . . . 747 K HN . 50458 1 156 . 1 . 1 93 93 LYS N N 15 120.697 0.1 . 1 . . . . . 747 K N . 50458 1 157 . 1 . 1 94 94 LYS H H 1 8.190 0.02 . 1 . . . . . 748 K HN . 50458 1 158 . 1 . 1 94 94 LYS N N 15 122.085 0.1 . 1 . . . . . 748 K N . 50458 1 159 . 1 . 1 97 97 LEU H H 1 8.419 0.02 . 1 . . . . . 751 L HN . 50458 1 160 . 1 . 1 97 97 LEU N N 15 124.285 0.1 . 1 . . . . . 751 L N . 50458 1 161 . 1 . 1 98 98 LEU H H 1 7.860 0.02 . 1 . . . . . 752 L HN . 50458 1 162 . 1 . 1 98 98 LEU N N 15 124.100 0.1 . 1 . . . . . 752 L N . 50458 1 163 . 1 . 1 99 99 ASN H H 1 7.401 0.02 . 1 . . . . . 753 N HN . 50458 1 164 . 1 . 1 99 99 ASN N N 15 113.870 0.1 . 1 . . . . . 753 N N . 50458 1 165 . 1 . 1 100 100 ASN H H 1 7.452 0.02 . 1 . . . . . 754 N HN . 50458 1 166 . 1 . 1 100 100 ASN N N 15 112.201 0.1 . 1 . . . . . 754 N N . 50458 1 167 . 1 . 1 101 101 ALA H H 1 9.046 0.02 . 1 . . . . . 755 A HN . 50458 1 168 . 1 . 1 101 101 ALA N N 15 123.920 0.1 . 1 . . . . . 755 A N . 50458 1 169 . 1 . 1 102 102 ASP H H 1 8.411 0.02 . 1 . . . . . 756 D HN . 50458 1 170 . 1 . 1 102 102 ASP N N 15 118.415 0.1 . 1 . . . . . 756 D N . 50458 1 171 . 1 . 1 103 103 SER H H 1 8.435 0.02 . 1 . . . . . 757 S HN . 50458 1 172 . 1 . 1 103 103 SER N N 15 117.740 0.1 . 1 . . . . . 757 S N . 50458 1 173 . 1 . 1 104 104 VAL H H 1 7.480 0.02 . 1 . . . . . 758 V HN . 50458 1 174 . 1 . 1 104 104 VAL N N 15 121.984 0.1 . 1 . . . . . 758 V N . 50458 1 175 . 1 . 1 105 105 GLN H H 1 8.114 0.02 . 1 . . . . . 759 Q HN . 50458 1 176 . 1 . 1 105 105 GLN N N 15 118.634 0.1 . 1 . . . . . 759 Q N . 50458 1 177 . 1 . 1 106 106 ALA H H 1 7.979 0.02 . 1 . . . . . 760 A HN . 50458 1 178 . 1 . 1 106 106 ALA N N 15 120.436 0.1 . 1 . . . . . 760 A N . 50458 1 179 . 1 . 1 107 107 LYS H H 1 7.992 0.02 . 1 . . . . . 761 K HN . 50458 1 180 . 1 . 1 107 107 LYS N N 15 117.258 0.1 . 1 . . . . . 761 K N . 50458 1 181 . 1 . 1 108 108 ALA H H 1 8.520 0.02 . 1 . . . . . 762 A HN . 50458 1 182 . 1 . 1 108 108 ALA N N 15 124.906 0.1 . 1 . . . . . 762 A N . 50458 1 183 . 1 . 1 109 109 GLU H H 1 7.810 0.02 . 1 . . . . . 763 E HN . 50458 1 184 . 1 . 1 109 109 GLU N N 15 116.529 0.1 . 1 . . . . . 763 E N . 50458 1 185 . 1 . 1 110 110 MET H H 1 7.450 0.02 . 1 . . . . . 764 M HN . 50458 1 186 . 1 . 1 110 110 MET N N 15 119.660 0.1 . 1 . . . . . 764 M N . 50458 1 187 . 1 . 1 111 111 LEU H H 1 8.227 0.02 . 1 . . . . . 765 L HN . 50458 1 188 . 1 . 1 111 111 LEU N N 15 120.550 0.1 . 1 . . . . . 765 L N . 50458 1 189 . 1 . 1 112 112 ASP H H 1 8.609 0.02 . 1 . . . . . 766 D HN . 50458 1 190 . 1 . 1 112 112 ASP N N 15 119.626 0.1 . 1 . . . . . 766 D N . 50458 1 191 . 1 . 1 113 113 ASN H H 1 7.776 0.02 . 1 . . . . . 767 N HN . 50458 1 192 . 1 . 1 113 113 ASN N N 15 116.868 0.1 . 1 . . . . . 767 N N . 50458 1 193 . 1 . 1 114 114 LEU H H 1 8.901 0.02 . 1 . . . . . 768 L HN . 50458 1 194 . 1 . 1 114 114 LEU N N 15 121.313 0.1 . 1 . . . . . 768 L N . 50458 1 195 . 1 . 1 115 115 LEU H H 1 8.583 0.02 . 1 . . . . . 769 L HN . 50458 1 196 . 1 . 1 115 115 LEU N N 15 119.633 0.1 . 1 . . . . . 769 L N . 50458 1 197 . 1 . 1 116 116 ASP H H 1 7.004 0.02 . 1 . . . . . 770 D HN . 50458 1 198 . 1 . 1 116 116 ASP N N 15 118.485 0.1 . 1 . . . . . 770 D N . 50458 1 199 . 1 . 1 118 118 GLU H H 1 8.742 0.02 . 1 . . . . . 772 E HN . 50458 1 200 . 1 . 1 118 118 GLU N N 15 121.497 0.1 . 1 . . . . . 772 E N . 50458 1 201 . 1 . 1 119 119 VAL H H 1 7.576 0.02 . 1 . . . . . 773 V HN . 50458 1 202 . 1 . 1 119 119 VAL N N 15 119.292 0.1 . 1 . . . . . 773 V N . 50458 1 203 . 1 . 1 120 120 ALA H H 1 7.803 0.02 . 1 . . . . . 774 A HN . 50458 1 204 . 1 . 1 120 120 ALA N N 15 123.228 0.1 . 1 . . . . . 774 A N . 50458 1 205 . 1 . 1 121 121 TYR H H 1 9.485 0.02 . 1 . . . . . 775 Y HN . 50458 1 206 . 1 . 1 121 121 TYR N N 15 118.981 0.1 . 1 . . . . . 775 Y N . 50458 1 207 . 1 . 1 122 122 SER H H 1 8.976 0.02 . 1 . . . . . 776 S HN . 50458 1 208 . 1 . 1 122 122 SER N N 15 115.180 0.1 . 1 . . . . . 776 S N . 50458 1 209 . 1 . 1 123 123 LEU H H 1 8.007 0.02 . 1 . . . . . 777 L HN . 50458 1 210 . 1 . 1 123 123 LEU N N 15 123.266 0.1 . 1 . . . . . 777 L N . 50458 1 211 . 1 . 1 124 124 LEU H H 1 7.899 0.02 . 1 . . . . . 778 L HN . 50458 1 212 . 1 . 1 124 124 LEU N N 15 120.209 0.1 . 1 . . . . . 778 L N . 50458 1 213 . 1 . 1 125 125 ARG H H 1 7.848 0.02 . 1 . . . . . 779 R HN . 50458 1 214 . 1 . 1 125 125 ARG N N 15 117.191 0.1 . 1 . . . . . 779 R N . 50458 1 215 . 1 . 1 126 126 GLY H H 1 7.729 0.02 . 1 . . . . . 780 G HN . 50458 1 216 . 1 . 1 126 126 GLY N N 15 108.112 0.1 . 1 . . . . . 780 G N . 50458 1 217 . 1 . 1 127 127 GLY H H 1 8.011 0.02 . 1 . . . . . 781 G HN . 50458 1 218 . 1 . 1 127 127 GLY N N 15 107.693 0.1 . 1 . . . . . 781 G N . 50458 1 219 . 1 . 1 128 128 SER H H 1 8.284 0.02 . 1 . . . . . 782 S HN . 50458 1 220 . 1 . 1 128 128 SER N N 15 115.147 0.1 . 1 . . . . . 782 S N . 50458 1 221 . 1 . 1 129 129 ASP H H 1 8.469 0.02 . 1 . . . . . 783 D HN . 50458 1 222 . 1 . 1 129 129 ASP N N 15 123.087 0.1 . 1 . . . . . 783 D N . 50458 1 223 . 1 . 1 130 130 ASP H H 1 8.193 0.02 . 1 . . . . . 784 D HN . 50458 1 224 . 1 . 1 130 130 ASP N N 15 120.664 0.1 . 1 . . . . . 784 D N . 50458 1 225 . 1 . 1 131 131 SER H H 1 8.613 0.02 . 1 . . . . . 785 S HN . 50458 1 226 . 1 . 1 131 131 SER N N 15 119.896 0.1 . 1 . . . . . 785 S N . 50458 1 227 . 1 . 1 132 132 SER H H 1 8.708 0.02 . 1 . . . . . 786 S HN . 50458 1 228 . 1 . 1 132 132 SER N N 15 117.384 0.1 . 1 . . . . . 786 S N . 50458 1 229 . 1 . 1 133 133 LYS H H 1 7.452 0.02 . 1 . . . . . 787 K HN . 50458 1 230 . 1 . 1 133 133 LYS N N 15 122.283 0.1 . 1 . . . . . 787 K N . 50458 1 231 . 1 . 1 134 134 ASP H H 1 9.005 0.02 . 1 . . . . . 788 D HN . 50458 1 232 . 1 . 1 134 134 ASP N N 15 125.644 0.1 . 1 . . . . . 788 D N . 50458 1 233 . 1 . 1 136 136 ILE H H 1 8.958 0.02 . 1 . . . . . 790 I HN . 50458 1 234 . 1 . 1 136 136 ILE N N 15 117.863 0.1 . 1 . . . . . 790 I N . 50458 1 235 . 1 . 1 137 137 ASP H H 1 7.330 0.02 . 1 . . . . . 791 D HN . 50458 1 236 . 1 . 1 137 137 ASP N N 15 121.202 0.1 . 1 . . . . . 791 D N . 50458 1 237 . 1 . 1 138 138 VAL H H 1 7.801 0.02 . 1 . . . . . 792 V HN . 50458 1 238 . 1 . 1 138 138 VAL N N 15 121.122 0.1 . 1 . . . . . 792 V N . 50458 1 239 . 1 . 1 139 139 ASN H H 1 8.045 0.02 . 1 . . . . . 793 N HN . 50458 1 240 . 1 . 1 139 139 ASN N N 15 118.812 0.1 . 1 . . . . . 793 N N . 50458 1 241 . 1 . 1 140 140 TYR H H 1 8.582 0.02 . 1 . . . . . 794 Y HN . 50458 1 242 . 1 . 1 140 140 TYR N N 15 119.963 0.1 . 1 . . . . . 794 Y N . 50458 1 243 . 1 . 1 141 141 GLU H H 1 8.201 0.02 . 1 . . . . . 795 E HN . 50458 1 244 . 1 . 1 141 141 GLU N N 15 120.110 0.1 . 1 . . . . . 795 E N . 50458 1 245 . 1 . 1 142 142 LYS H H 1 7.601 0.02 . 1 . . . . . 796 K HN . 50458 1 246 . 1 . 1 142 142 LYS N N 15 117.241 0.1 . 1 . . . . . 796 K N . 50458 1 247 . 1 . 1 143 143 LEU H H 1 7.469 0.02 . 1 . . . . . 797 L HN . 50458 1 248 . 1 . 1 143 143 LEU N N 15 113.734 0.1 . 1 . . . . . 797 L N . 50458 1 249 . 1 . 1 144 144 LYS H H 1 7.542 0.02 . 1 . . . . . 798 K HN . 50458 1 250 . 1 . 1 144 144 LYS N N 15 114.477 0.1 . 1 . . . . . 798 K N . 50458 1 251 . 1 . 1 145 145 THR H H 1 8.386 0.02 . 1 . . . . . 799 T HN . 50458 1 252 . 1 . 1 145 145 THR N N 15 114.530 0.1 . 1 . . . . . 799 T N . 50458 1 253 . 1 . 1 146 146 ASP H H 1 8.250 0.02 . 1 . . . . . 800 D HN . 50458 1 254 . 1 . 1 146 146 ASP N N 15 127.929 0.1 . 1 . . . . . 800 D N . 50458 1 255 . 1 . 1 147 147 ILE H H 1 8.075 0.02 . 1 . . . . . 801 I HN . 50458 1 256 . 1 . 1 147 147 ILE N N 15 126.084 0.1 . 1 . . . . . 801 I N . 50458 1 257 . 1 . 1 148 148 LYS H H 1 8.788 0.02 . 1 . . . . . 802 K HN . 50458 1 258 . 1 . 1 148 148 LYS N N 15 125.810 0.1 . 1 . . . . . 802 K N . 50458 1 259 . 1 . 1 149 149 VAL H H 1 9.204 0.02 . 1 . . . . . 803 V HN . 50458 1 260 . 1 . 1 149 149 VAL N N 15 123.493 0.1 . 1 . . . . . 803 V N . 50458 1 261 . 1 . 1 150 150 VAL H H 1 8.640 0.02 . 1 . . . . . 804 V HN . 50458 1 262 . 1 . 1 150 150 VAL N N 15 131.047 0.1 . 1 . . . . . 804 V N . 50458 1 263 . 1 . 1 151 151 ASP H H 1 8.810 0.02 . 1 . . . . . 805 D HN . 50458 1 264 . 1 . 1 151 151 ASP N N 15 128.334 0.1 . 1 . . . . . 805 D N . 50458 1 265 . 1 . 1 152 152 ARG H H 1 8.819 0.02 . 1 . . . . . 806 R HN . 50458 1 266 . 1 . 1 152 152 ARG N N 15 126.974 0.1 . 1 . . . . . 806 R N . 50458 1 267 . 1 . 1 153 153 ASP H H 1 8.513 0.02 . 1 . . . . . 807 D HN . 50458 1 268 . 1 . 1 153 153 ASP N N 15 117.514 0.1 . 1 . . . . . 807 D N . 50458 1 269 . 1 . 1 154 154 SER H H 1 7.660 0.02 . 1 . . . . . 808 S HN . 50458 1 270 . 1 . 1 154 154 SER N N 15 115.294 0.1 . 1 . . . . . 808 S N . 50458 1 271 . 1 . 1 155 155 GLU H H 1 9.030 0.02 . 1 . . . . . 809 E HN . 50458 1 272 . 1 . 1 155 155 GLU N N 15 123.603 0.1 . 1 . . . . . 809 E N . 50458 1 273 . 1 . 1 156 156 GLU H H 1 8.665 0.02 . 1 . . . . . 810 E HN . 50458 1 274 . 1 . 1 156 156 GLU N N 15 118.039 0.1 . 1 . . . . . 810 E N . 50458 1 275 . 1 . 1 157 157 ALA H H 1 7.417 0.02 . 1 . . . . . 811 A HN . 50458 1 276 . 1 . 1 157 157 ALA N N 15 119.567 0.1 . 1 . . . . . 811 A N . 50458 1 277 . 1 . 1 158 158 GLU H H 1 7.760 0.02 . 1 . . . . . 812 E HN . 50458 1 278 . 1 . 1 158 158 GLU N N 15 118.303 0.1 . 1 . . . . . 812 E N . 50458 1 279 . 1 . 1 159 159 ILE H H 1 8.051 0.02 . 1 . . . . . 813 I HN . 50458 1 280 . 1 . 1 159 159 ILE N N 15 120.402 0.1 . 1 . . . . . 813 I N . 50458 1 281 . 1 . 1 160 160 ILE H H 1 7.733 0.02 . 1 . . . . . 814 I HN . 50458 1 282 . 1 . 1 160 160 ILE N N 15 119.896 0.1 . 1 . . . . . 814 I N . 50458 1 283 . 1 . 1 161 161 ARG H H 1 8.850 0.02 . 1 . . . . . 815 R HN . 50458 1 284 . 1 . 1 161 161 ARG N N 15 118.263 0.1 . 1 . . . . . 815 R N . 50458 1 285 . 1 . 1 162 162 LYS H H 1 8.187 0.02 . 1 . . . . . 816 K HN . 50458 1 286 . 1 . 1 162 162 LYS N N 15 121.742 0.1 . 1 . . . . . 816 K N . 50458 1 287 . 1 . 1 163 163 TYR H H 1 8.430 0.02 . 1 . . . . . 817 Y HN . 50458 1 288 . 1 . 1 163 163 TYR N N 15 122.353 0.1 . 1 . . . . . 817 Y N . 50458 1 289 . 1 . 1 164 164 VAL H H 1 8.395 0.02 . 1 . . . . . 818 V HN . 50458 1 290 . 1 . 1 164 164 VAL N N 15 119.543 0.1 . 1 . . . . . 818 V N . 50458 1 291 . 1 . 1 165 165 LYS H H 1 8.151 0.02 . 1 . . . . . 819 K HN . 50458 1 292 . 1 . 1 165 165 LYS N N 15 117.246 0.1 . 1 . . . . . 819 K N . 50458 1 293 . 1 . 1 166 166 ASN H H 1 9.236 0.02 . 1 . . . . . 820 N HN . 50458 1 294 . 1 . 1 166 166 ASN N N 15 115.398 0.1 . 1 . . . . . 820 N N . 50458 1 295 . 1 . 1 167 167 THR H H 1 7.440 0.02 . 1 . . . . . 821 T HN . 50458 1 296 . 1 . 1 167 167 THR N N 15 105.897 0.1 . 1 . . . . . 821 T N . 50458 1 297 . 1 . 1 168 168 HIS H H 1 7.062 0.02 . 1 . . . . . 822 H HN . 50458 1 298 . 1 . 1 168 168 HIS N N 15 120.206 0.1 . 1 . . . . . 822 H N . 50458 1 299 . 1 . 1 174 174 ALA H H 1 8.525 0.02 . 1 . . . . . 828 A HN . 50458 1 300 . 1 . 1 174 174 ALA N N 15 122.487 0.1 . 1 . . . . . 828 A N . 50458 1 301 . 1 . 1 175 175 TYR H H 1 6.949 0.02 . 1 . . . . . 829 Y HN . 50458 1 302 . 1 . 1 175 175 TYR N N 15 111.437 0.1 . 1 . . . . . 829 Y N . 50458 1 303 . 1 . 1 176 176 ASP H H 1 8.228 0.02 . 1 . . . . . 830 D HN . 50458 1 304 . 1 . 1 176 176 ASP N N 15 119.225 0.1 . 1 . . . . . 830 D N . 50458 1 305 . 1 . 1 178 178 GLU H H 1 8.655 0.02 . 1 . . . . . 832 E HN . 50458 1 306 . 1 . 1 178 178 GLU N N 15 122.154 0.1 . 1 . . . . . 832 E N . 50458 1 307 . 1 . 1 179 179 VAL H H 1 9.159 0.02 . 1 . . . . . 833 V HN . 50458 1 308 . 1 . 1 179 179 VAL N N 15 125.987 0.1 . 1 . . . . . 833 V N . 50458 1 309 . 1 . 1 180 180 ILE H H 1 8.963 0.02 . 1 . . . . . 834 I HN . 50458 1 310 . 1 . 1 180 180 ILE N N 15 129.375 0.1 . 1 . . . . . 834 I N . 50458 1 311 . 1 . 1 181 181 ASP H H 1 7.252 0.02 . 1 . . . . . 835 D HN . 50458 1 312 . 1 . 1 181 181 ASP N N 15 114.531 0.1 . 1 . . . . . 835 D N . 50458 1 313 . 1 . 1 182 182 ILE H H 1 8.623 0.02 . 1 . . . . . 836 I HN . 50458 1 314 . 1 . 1 182 182 ILE N N 15 119.497 0.1 . 1 . . . . . 836 I N . 50458 1 315 . 1 . 1 183 183 PHE H H 1 9.412 0.02 . 1 . . . . . 837 F HN . 50458 1 316 . 1 . 1 183 183 PHE N N 15 123.150 0.1 . 1 . . . . . 837 F N . 50458 1 317 . 1 . 1 184 184 LYS H H 1 9.639 0.02 . 1 . . . . . 838 K HN . 50458 1 318 . 1 . 1 184 184 LYS N N 15 126.521 0.1 . 1 . . . . . 838 K N . 50458 1 319 . 1 . 1 185 185 ILE H H 1 7.867 0.02 . 1 . . . . . 839 I HN . 50458 1 320 . 1 . 1 185 185 ILE N N 15 120.161 0.1 . 1 . . . . . 839 I N . 50458 1 321 . 1 . 1 186 186 GLU H H 1 8.126 0.02 . 1 . . . . . 840 E HN . 50458 1 322 . 1 . 1 186 186 GLU N N 15 119.690 0.1 . 1 . . . . . 840 E N . 50458 1 323 . 1 . 1 187 187 ARG H H 1 9.775 0.02 . 1 . . . . . 841 R HN . 50458 1 324 . 1 . 1 187 187 ARG N N 15 131.445 0.1 . 1 . . . . . 841 R N . 50458 1 325 . 1 . 1 188 188 GLU H H 1 8.832 0.02 . 1 . . . . . 842 E HN . 50458 1 326 . 1 . 1 188 188 GLU N N 15 127.843 0.1 . 1 . . . . . 842 E N . 50458 1 327 . 1 . 1 189 189 GLY H H 1 9.179 0.02 . 1 . . . . . 843 G HN . 50458 1 328 . 1 . 1 189 189 GLY N N 15 114.838 0.1 . 1 . . . . . 843 G N . 50458 1 329 . 1 . 1 190 190 GLU H H 1 7.774 0.02 . 1 . . . . . 844 E HN . 50458 1 330 . 1 . 1 190 190 GLU N N 15 124.520 0.1 . 1 . . . . . 844 E N . 50458 1 331 . 1 . 1 191 191 CYS H H 1 9.129 0.02 . 1 . . . . . 845 C HN . 50458 1 332 . 1 . 1 191 191 CYS N N 15 118.269 0.1 . 1 . . . . . 845 C N . 50458 1 333 . 1 . 1 192 192 GLN H H 1 8.467 0.02 . 1 . . . . . 846 Q HN . 50458 1 334 . 1 . 1 192 192 GLN N N 15 119.412 0.1 . 1 . . . . . 846 Q N . 50458 1 335 . 1 . 1 193 193 ARG H H 1 7.570 0.02 . 1 . . . . . 847 R HN . 50458 1 336 . 1 . 1 193 193 ARG N N 15 119.988 0.1 . 1 . . . . . 847 R N . 50458 1 337 . 1 . 1 194 194 TYR H H 1 8.200 0.02 . 1 . . . . . 848 Y HN . 50458 1 338 . 1 . 1 194 194 TYR N N 15 118.524 0.1 . 1 . . . . . 848 Y N . 50458 1 339 . 1 . 1 195 195 LYS H H 1 7.247 0.02 . 1 . . . . . 849 K HN . 50458 1 340 . 1 . 1 195 195 LYS N N 15 118.004 0.1 . 1 . . . . . 849 K N . 50458 1 341 . 1 . 1 197 197 PHE H H 1 8.142 0.02 . 1 . . . . . 851 F HN . 50458 1 342 . 1 . 1 197 197 PHE N N 15 115.609 0.1 . 1 . . . . . 851 F N . 50458 1 343 . 1 . 1 198 198 LYS H H 1 7.359 0.02 . 1 . . . . . 852 K HN . 50458 1 344 . 1 . 1 198 198 LYS N N 15 119.817 0.1 . 1 . . . . . 852 K N . 50458 1 345 . 1 . 1 199 199 GLN H H 1 6.999 0.02 . 1 . . . . . 853 Q HN . 50458 1 346 . 1 . 1 199 199 GLN N N 15 110.728 0.1 . 1 . . . . . 853 Q N . 50458 1 347 . 1 . 1 200 200 LEU H H 1 7.607 0.02 . 1 . . . . . 854 L HN . 50458 1 348 . 1 . 1 200 200 LEU N N 15 124.103 0.1 . 1 . . . . . 854 L N . 50458 1 349 . 1 . 1 201 201 HIS H H 1 7.787 0.02 . 1 . . . . . 855 H HN . 50458 1 350 . 1 . 1 201 201 HIS N N 15 118.386 0.1 . 1 . . . . . 855 H N . 50458 1 351 . 1 . 1 202 202 ASN H H 1 8.659 0.02 . 1 . . . . . 856 N HN . 50458 1 352 . 1 . 1 202 202 ASN N N 15 112.800 0.1 . 1 . . . . . 856 N N . 50458 1 353 . 1 . 1 203 203 ARG H H 1 8.006 0.02 . 1 . . . . . 857 R HN . 50458 1 354 . 1 . 1 203 203 ARG N N 15 118.798 0.1 . 1 . . . . . 857 R N . 50458 1 355 . 1 . 1 204 204 ARG H H 1 8.427 0.02 . 1 . . . . . 858 R HN . 50458 1 356 . 1 . 1 204 204 ARG N N 15 122.478 0.1 . 1 . . . . . 858 R N . 50458 1 357 . 1 . 1 205 205 LEU H H 1 8.116 0.02 . 1 . . . . . 859 L HN . 50458 1 358 . 1 . 1 205 205 LEU N N 15 125.304 0.1 . 1 . . . . . 859 L N . 50458 1 359 . 1 . 1 206 206 LEU H H 1 8.800 0.02 . 1 . . . . . 860 L HN . 50458 1 360 . 1 . 1 206 206 LEU N N 15 126.503 0.1 . 1 . . . . . 860 L N . 50458 1 361 . 1 . 1 211 211 ARG H H 1 7.813 0.02 . 1 . . . . . 865 R HN . 50458 1 362 . 1 . 1 211 211 ARG N N 15 120.424 0.1 . 1 . . . . . 865 R N . 50458 1 363 . 1 . 1 212 212 THR H H 1 9.357 0.02 . 1 . . . . . 866 T HN . 50458 1 364 . 1 . 1 212 212 THR N N 15 118.919 0.1 . 1 . . . . . 866 T N . 50458 1 365 . 1 . 1 213 213 THR H H 1 7.539 0.02 . 1 . . . . . 867 T HN . 50458 1 366 . 1 . 1 213 213 THR N N 15 106.929 0.1 . 1 . . . . . 867 T N . 50458 1 367 . 1 . 1 214 214 ASN H H 1 8.030 0.02 . 1 . . . . . 868 N HN . 50458 1 368 . 1 . 1 214 214 ASN N N 15 117.494 0.1 . 1 . . . . . 868 N N . 50458 1 369 . 1 . 1 215 215 PHE H H 1 7.851 0.02 . 1 . . . . . 869 F HN . 50458 1 370 . 1 . 1 215 215 PHE N N 15 118.506 0.1 . 1 . . . . . 869 F N . 50458 1 371 . 1 . 1 216 216 ALA H H 1 9.392 0.02 . 1 . . . . . 870 A HN . 50458 1 372 . 1 . 1 216 216 ALA N N 15 125.646 0.1 . 1 . . . . . 870 A N . 50458 1 373 . 1 . 1 217 217 GLY H H 1 8.973 0.02 . 1 . . . . . 871 G HN . 50458 1 374 . 1 . 1 217 217 GLY N N 15 109.570 0.1 . 1 . . . . . 871 G N . 50458 1 375 . 1 . 1 222 222 GLY H H 1 7.890 0.02 . 1 . . . . . 876 G HN . 50458 1 376 . 1 . 1 222 222 GLY N N 15 113.606 0.1 . 1 . . . . . 876 G N . 50458 1 377 . 1 . 1 223 223 LEU H H 1 8.711 0.02 . 1 . . . . . 877 L HN . 50458 1 378 . 1 . 1 223 223 LEU N N 15 117.842 0.1 . 1 . . . . . 877 L N . 50458 1 379 . 1 . 1 226 226 ALA H H 1 8.461 0.02 . 1 . . . . . 880 A HN . 50458 1 380 . 1 . 1 226 226 ALA N N 15 131.306 0.1 . 1 . . . . . 880 A N . 50458 1 381 . 1 . 1 229 229 GLU H H 1 9.383 0.02 . 1 . . . . . 883 E HN . 50458 1 382 . 1 . 1 229 229 GLU N N 15 113.918 0.1 . 1 . . . . . 883 E N . 50458 1 383 . 1 . 1 230 230 ALA H H 1 7.167 0.02 . 1 . . . . . 884 A HN . 50458 1 384 . 1 . 1 230 230 ALA N N 15 119.459 0.1 . 1 . . . . . 884 A N . 50458 1 385 . 1 . 1 234 234 GLY H H 1 8.178 0.02 . 1 . . . . . 888 G HN . 50458 1 386 . 1 . 1 234 234 GLY N N 15 108.295 0.1 . 1 . . . . . 888 G N . 50458 1 387 . 1 . 1 235 235 TYR H H 1 7.550 0.02 . 1 . . . . . 889 Y HN . 50458 1 388 . 1 . 1 235 235 TYR N N 15 115.990 0.1 . 1 . . . . . 889 Y N . 50458 1 389 . 1 . 1 238 238 GLY H H 1 7.836 0.02 . 1 . . . . . 892 G HN . 50458 1 390 . 1 . 1 238 238 GLY N N 15 104.595 0.1 . 1 . . . . . 892 G N . 50458 1 391 . 1 . 1 239 239 LYS H H 1 8.964 0.02 . 1 . . . . . 893 K HN . 50458 1 392 . 1 . 1 239 239 LYS N N 15 121.202 0.1 . 1 . . . . . 893 K N . 50458 1 393 . 1 . 1 240 240 GLY H H 1 6.949 0.02 . 1 . . . . . 894 G HN . 50458 1 394 . 1 . 1 240 240 GLY N N 15 111.102 0.1 . 1 . . . . . 894 G N . 50458 1 395 . 1 . 1 243 243 PHE H H 1 10.632 0.02 . 1 . . . . . 897 F HN . 50458 1 396 . 1 . 1 243 243 PHE N N 15 117.578 0.1 . 1 . . . . . 897 F N . 50458 1 397 . 1 . 1 245 245 ASP H H 1 9.095 0.02 . 1 . . . . . 899 D HN . 50458 1 398 . 1 . 1 245 245 ASP N N 15 116.232 0.1 . 1 . . . . . 899 D N . 50458 1 399 . 1 . 1 247 247 VAL H H 1 8.355 0.02 . 1 . . . . . 901 V HN . 50458 1 400 . 1 . 1 247 247 VAL N N 15 126.665 0.1 . 1 . . . . . 901 V N . 50458 1 401 . 1 . 1 248 248 SER H H 1 7.104 0.02 . 1 . . . . . 902 S HN . 50458 1 402 . 1 . 1 248 248 SER N N 15 113.266 0.1 . 1 . . . . . 902 S N . 50458 1 403 . 1 . 1 249 249 LYS H H 1 6.836 0.02 . 1 . . . . . 903 K HN . 50458 1 404 . 1 . 1 249 249 LYS N N 15 119.385 0.1 . 1 . . . . . 903 K N . 50458 1 405 . 1 . 1 250 250 SER H H 1 6.647 0.02 . 1 . . . . . 904 S HN . 50458 1 406 . 1 . 1 250 250 SER N N 15 114.140 0.1 . 1 . . . . . 904 S N . 50458 1 407 . 1 . 1 251 251 ALA H H 1 9.115 0.02 . 1 . . . . . 905 A HN . 50458 1 408 . 1 . 1 251 251 ALA N N 15 123.950 0.1 . 1 . . . . . 905 A N . 50458 1 409 . 1 . 1 252 252 ASN H H 1 7.242 0.02 . 1 . . . . . 906 N HN . 50458 1 410 . 1 . 1 252 252 ASN N N 15 116.649 0.1 . 1 . . . . . 906 N N . 50458 1 411 . 1 . 1 254 254 CYS H H 1 7.377 0.02 . 1 . . . . . 908 C HN . 50458 1 412 . 1 . 1 254 254 CYS N N 15 117.100 0.1 . 1 . . . . . 908 C N . 50458 1 413 . 1 . 1 255 255 HIS H H 1 7.595 0.02 . 1 . . . . . 909 H HN . 50458 1 414 . 1 . 1 255 255 HIS N N 15 114.110 0.1 . 1 . . . . . 909 H N . 50458 1 415 . 1 . 1 256 256 THR H H 1 7.266 0.02 . 1 . . . . . 910 T HN . 50458 1 416 . 1 . 1 256 256 THR N N 15 107.882 0.1 . 1 . . . . . 910 T N . 50458 1 417 . 1 . 1 257 257 SER H H 1 7.990 0.02 . 1 . . . . . 911 S HN . 50458 1 418 . 1 . 1 257 257 SER N N 15 113.174 0.1 . 1 . . . . . 911 S N . 50458 1 419 . 1 . 1 258 258 GLN H H 1 8.386 0.02 . 1 . . . . . 912 Q HN . 50458 1 420 . 1 . 1 258 258 GLN N N 15 119.172 0.1 . 1 . . . . . 912 Q N . 50458 1 421 . 1 . 1 259 259 GLY H H 1 8.067 0.02 . 1 . . . . . 913 G HN . 50458 1 422 . 1 . 1 259 259 GLY N N 15 104.308 0.1 . 1 . . . . . 913 G N . 50458 1 423 . 1 . 1 260 260 ASP H H 1 7.231 0.02 . 1 . . . . . 914 D HN . 50458 1 424 . 1 . 1 260 260 ASP N N 15 119.406 0.1 . 1 . . . . . 914 D N . 50458 1 425 . 1 . 1 262 262 ILE H H 1 7.769 0.02 . 1 . . . . . 916 I HN . 50458 1 426 . 1 . 1 262 262 ILE N N 15 122.004 0.1 . 1 . . . . . 916 I N . 50458 1 427 . 1 . 1 263 263 GLY H H 1 9.104 0.02 . 1 . . . . . 917 G HN . 50458 1 428 . 1 . 1 263 263 GLY N N 15 113.542 0.1 . 1 . . . . . 917 G N . 50458 1 429 . 1 . 1 264 264 LEU H H 1 9.578 0.02 . 1 . . . . . 918 L HN . 50458 1 430 . 1 . 1 264 264 LEU N N 15 120.703 0.1 . 1 . . . . . 918 L N . 50458 1 431 . 1 . 1 265 265 ILE H H 1 8.352 0.02 . 1 . . . . . 919 I HN . 50458 1 432 . 1 . 1 265 265 ILE N N 15 115.826 0.1 . 1 . . . . . 919 I N . 50458 1 433 . 1 . 1 268 268 GLY H H 1 9.552 0.02 . 1 . . . . . 922 G HN . 50458 1 434 . 1 . 1 268 268 GLY N N 15 109.941 0.1 . 1 . . . . . 922 G N . 50458 1 435 . 1 . 1 269 269 GLU H H 1 8.876 0.02 . 1 . . . . . 923 E HN . 50458 1 436 . 1 . 1 269 269 GLU N N 15 126.146 0.1 . 1 . . . . . 923 E N . 50458 1 437 . 1 . 1 270 270 VAL H H 1 8.777 0.02 . 1 . . . . . 924 V HN . 50458 1 438 . 1 . 1 270 270 VAL N N 15 127.323 0.1 . 1 . . . . . 924 V N . 50458 1 439 . 1 . 1 271 271 ALA H H 1 8.217 0.02 . 1 . . . . . 925 A HN . 50458 1 440 . 1 . 1 271 271 ALA N N 15 130.506 0.1 . 1 . . . . . 925 A N . 50458 1 441 . 1 . 1 272 272 LEU H H 1 7.689 0.02 . 1 . . . . . 926 L HN . 50458 1 442 . 1 . 1 272 272 LEU N N 15 123.478 0.1 . 1 . . . . . 926 L N . 50458 1 443 . 1 . 1 273 273 GLY H H 1 7.326 0.02 . 1 . . . . . 927 G HN . 50458 1 444 . 1 . 1 273 273 GLY N N 15 104.632 0.1 . 1 . . . . . 927 G N . 50458 1 445 . 1 . 1 274 274 ASN H H 1 11.663 0.02 . 1 . . . . . 928 N HN . 50458 1 446 . 1 . 1 274 274 ASN N N 15 128.269 0.1 . 1 . . . . . 928 N N . 50458 1 447 . 1 . 1 275 275 MET H H 1 8.926 0.02 . 1 . . . . . 929 M HN . 50458 1 448 . 1 . 1 275 275 MET N N 15 125.693 0.1 . 1 . . . . . 929 M N . 50458 1 449 . 1 . 1 276 276 TYR H H 1 9.759 0.02 . 1 . . . . . 930 Y HN . 50458 1 450 . 1 . 1 276 276 TYR N N 15 128.609 0.1 . 1 . . . . . 930 Y N . 50458 1 451 . 1 . 1 277 277 GLU H H 1 8.743 0.02 . 1 . . . . . 931 E HN . 50458 1 452 . 1 . 1 277 277 GLU N N 15 128.502 0.1 . 1 . . . . . 931 E N . 50458 1 453 . 1 . 1 278 278 LEU H H 1 8.672 0.02 . 1 . . . . . 932 L HN . 50458 1 454 . 1 . 1 278 278 LEU N N 15 124.742 0.1 . 1 . . . . . 932 L N . 50458 1 455 . 1 . 1 279 279 LYS H H 1 8.602 0.02 . 1 . . . . . 933 K HN . 50458 1 456 . 1 . 1 279 279 LYS N N 15 117.671 0.1 . 1 . . . . . 933 K N . 50458 1 457 . 1 . 1 280 280 HIS H H 1 7.238 0.02 . 1 . . . . . 934 H HN . 50458 1 458 . 1 . 1 280 280 HIS N N 15 113.068 0.1 . 1 . . . . . 934 H N . 50458 1 459 . 1 . 1 281 281 ALA H H 1 8.486 0.02 . 1 . . . . . 935 A HN . 50458 1 460 . 1 . 1 281 281 ALA N N 15 122.001 0.1 . 1 . . . . . 935 A N . 50458 1 461 . 1 . 1 282 282 SER H H 1 6.941 0.02 . 1 . . . . . 936 S HN . 50458 1 462 . 1 . 1 282 282 SER N N 15 116.242 0.1 . 1 . . . . . 936 S N . 50458 1 463 . 1 . 1 284 284 ILE H H 1 7.015 0.02 . 1 . . . . . 938 I HN . 50458 1 464 . 1 . 1 284 284 ILE N N 15 127.593 0.1 . 1 . . . . . 938 I N . 50458 1 465 . 1 . 1 285 285 SER H H 1 8.846 0.02 . 1 . . . . . 939 S HN . 50458 1 466 . 1 . 1 285 285 SER N N 15 119.728 0.1 . 1 . . . . . 939 S N . 50458 1 467 . 1 . 1 286 286 LYS H H 1 7.446 0.02 . 1 . . . . . 940 K HN . 50458 1 468 . 1 . 1 286 286 LYS N N 15 120.671 0.1 . 1 . . . . . 940 K N . 50458 1 469 . 1 . 1 287 287 LEU H H 1 8.512 0.02 . 1 . . . . . 941 L HN . 50458 1 470 . 1 . 1 287 287 LEU N N 15 125.183 0.1 . 1 . . . . . 941 L N . 50458 1 471 . 1 . 1 289 289 LYS H H 1 8.204 0.02 . 1 . . . . . 943 K HN . 50458 1 472 . 1 . 1 289 289 LYS N N 15 121.905 0.1 . 1 . . . . . 943 K N . 50458 1 473 . 1 . 1 290 290 GLY H H 1 8.805 0.02 . 1 . . . . . 944 G HN . 50458 1 474 . 1 . 1 290 290 GLY N N 15 113.642 0.1 . 1 . . . . . 944 G N . 50458 1 475 . 1 . 1 291 291 LYS H H 1 7.501 0.02 . 1 . . . . . 945 K HN . 50458 1 476 . 1 . 1 291 291 LYS N N 15 116.268 0.1 . 1 . . . . . 945 K N . 50458 1 477 . 1 . 1 292 292 HIS H H 1 9.607 0.02 . 1 . . . . . 946 H HN . 50458 1 478 . 1 . 1 292 292 HIS N N 15 117.703 0.1 . 1 . . . . . 946 H N . 50458 1 479 . 1 . 1 293 293 SER H H 1 8.257 0.02 . 1 . . . . . 947 S HN . 50458 1 480 . 1 . 1 293 293 SER N N 15 113.839 0.1 . 1 . . . . . 947 S N . 50458 1 481 . 1 . 1 294 294 VAL H H 1 9.341 0.02 . 1 . . . . . 948 V HN . 50458 1 482 . 1 . 1 294 294 VAL N N 15 120.777 0.1 . 1 . . . . . 948 V N . 50458 1 483 . 1 . 1 295 295 LYS H H 1 8.152 0.02 . 1 . . . . . 949 K HN . 50458 1 484 . 1 . 1 295 295 LYS N N 15 125.685 0.1 . 1 . . . . . 949 K N . 50458 1 485 . 1 . 1 296 296 GLY H H 1 9.453 0.02 . 1 . . . . . 950 G HN . 50458 1 486 . 1 . 1 296 296 GLY N N 15 115.883 0.1 . 1 . . . . . 950 G N . 50458 1 487 . 1 . 1 297 297 LEU H H 1 8.532 0.02 . 1 . . . . . 951 L HN . 50458 1 488 . 1 . 1 297 297 LEU N N 15 125.044 0.1 . 1 . . . . . 951 L N . 50458 1 489 . 1 . 1 298 298 GLY H H 1 9.051 0.02 . 1 . . . . . 952 G HN . 50458 1 490 . 1 . 1 298 298 GLY N N 15 109.280 0.1 . 1 . . . . . 952 G N . 50458 1 491 . 1 . 1 299 299 LYS H H 1 7.789 0.02 . 1 . . . . . 953 K HN . 50458 1 492 . 1 . 1 299 299 LYS N N 15 121.142 0.1 . 1 . . . . . 953 K N . 50458 1 493 . 1 . 1 300 300 THR H H 1 7.746 0.02 . 1 . . . . . 954 T HN . 50458 1 494 . 1 . 1 300 300 THR N N 15 116.742 0.1 . 1 . . . . . 954 T N . 50458 1 495 . 1 . 1 301 301 THR H H 1 9.272 0.02 . 1 . . . . . 955 T HN . 50458 1 496 . 1 . 1 301 301 THR N N 15 121.132 0.1 . 1 . . . . . 955 T N . 50458 1 497 . 1 . 1 303 303 ASP H H 1 8.591 0.02 . 1 . . . . . 957 D HN . 50458 1 498 . 1 . 1 303 303 ASP N N 15 126.203 0.1 . 1 . . . . . 957 D N . 50458 1 499 . 1 . 1 305 305 SER H H 1 8.528 0.02 . 1 . . . . . 959 S HN . 50458 1 500 . 1 . 1 305 305 SER N N 15 115.337 0.1 . 1 . . . . . 959 S N . 50458 1 501 . 1 . 1 306 306 ALA H H 1 7.601 0.02 . 1 . . . . . 960 A HN . 50458 1 502 . 1 . 1 306 306 ALA N N 15 123.599 0.1 . 1 . . . . . 960 A N . 50458 1 503 . 1 . 1 307 307 ASN H H 1 7.131 0.02 . 1 . . . . . 961 N HN . 50458 1 504 . 1 . 1 307 307 ASN N N 15 116.664 0.1 . 1 . . . . . 961 N N . 50458 1 505 . 1 . 1 308 308 ILE H H 1 7.847 0.02 . 1 . . . . . 962 I HN . 50458 1 506 . 1 . 1 308 308 ILE N N 15 116.861 0.1 . 1 . . . . . 962 I N . 50458 1 507 . 1 . 1 309 309 SER H H 1 8.253 0.02 . 1 . . . . . 963 S HN . 50458 1 508 . 1 . 1 309 309 SER N N 15 115.797 0.1 . 1 . . . . . 963 S N . 50458 1 509 . 1 . 1 310 310 LEU H H 1 9.245 0.02 . 1 . . . . . 964 L HN . 50458 1 510 . 1 . 1 310 310 LEU N N 15 128.781 0.1 . 1 . . . . . 964 L N . 50458 1 511 . 1 . 1 311 311 ASP H H 1 9.376 0.02 . 1 . . . . . 965 D HN . 50458 1 512 . 1 . 1 311 311 ASP N N 15 128.083 0.1 . 1 . . . . . 965 D N . 50458 1 513 . 1 . 1 312 312 GLY H H 1 8.103 0.02 . 1 . . . . . 966 G HN . 50458 1 514 . 1 . 1 312 312 GLY N N 15 102.492 0.1 . 1 . . . . . 966 G N . 50458 1 515 . 1 . 1 313 313 VAL H H 1 7.523 0.02 . 1 . . . . . 967 V HN . 50458 1 516 . 1 . 1 313 313 VAL N N 15 121.760 0.1 . 1 . . . . . 967 V N . 50458 1 517 . 1 . 1 314 314 ASP H H 1 8.366 0.02 . 1 . . . . . 968 D HN . 50458 1 518 . 1 . 1 314 314 ASP N N 15 126.669 0.1 . 1 . . . . . 968 D N . 50458 1 519 . 1 . 1 315 315 VAL H H 1 9.127 0.02 . 1 . . . . . 969 V HN . 50458 1 520 . 1 . 1 315 315 VAL N N 15 123.614 0.1 . 1 . . . . . 969 V N . 50458 1 521 . 1 . 1 317 317 LEU H H 1 6.881 0.02 . 1 . . . . . 971 L HN . 50458 1 522 . 1 . 1 317 317 LEU N N 15 111.460 0.1 . 1 . . . . . 971 L N . 50458 1 523 . 1 . 1 318 318 GLY H H 1 8.702 0.02 . 1 . . . . . 972 G HN . 50458 1 524 . 1 . 1 318 318 GLY N N 15 106.384 0.1 . 1 . . . . . 972 G N . 50458 1 525 . 1 . 1 320 320 GLY H H 1 8.378 0.02 . 1 . . . . . 974 G HN . 50458 1 526 . 1 . 1 320 320 GLY N N 15 108.473 0.1 . 1 . . . . . 974 G N . 50458 1 527 . 1 . 1 321 321 ILE H H 1 9.347 0.02 . 1 . . . . . 975 I HN . 50458 1 528 . 1 . 1 321 321 ILE N N 15 122.689 0.1 . 1 . . . . . 975 I N . 50458 1 529 . 1 . 1 322 322 SER H H 1 8.520 0.02 . 1 . . . . . 976 S HN . 50458 1 530 . 1 . 1 322 322 SER N N 15 115.218 0.1 . 1 . . . . . 976 S N . 50458 1 531 . 1 . 1 323 323 SER H H 1 8.841 0.02 . 1 . . . . . 977 S HN . 50458 1 532 . 1 . 1 323 323 SER N N 15 122.545 0.1 . 1 . . . . . 977 S N . 50458 1 533 . 1 . 1 324 324 GLY H H 1 8.463 0.02 . 1 . . . . . 978 G HN . 50458 1 534 . 1 . 1 324 324 GLY N N 15 110.465 0.1 . 1 . . . . . 978 G N . 50458 1 535 . 1 . 1 325 325 VAL H H 1 7.763 0.02 . 1 . . . . . 979 V HN . 50458 1 536 . 1 . 1 325 325 VAL N N 15 121.581 0.1 . 1 . . . . . 979 V N . 50458 1 537 . 1 . 1 327 327 ASP H H 1 8.960 0.02 . 1 . . . . . 981 D HN . 50458 1 538 . 1 . 1 327 327 ASP N N 15 119.597 0.1 . 1 . . . . . 981 D N . 50458 1 539 . 1 . 1 328 328 THR H H 1 6.982 0.02 . 1 . . . . . 982 T HN . 50458 1 540 . 1 . 1 328 328 THR N N 15 109.513 0.1 . 1 . . . . . 982 T N . 50458 1 541 . 1 . 1 329 329 SER H H 1 8.512 0.02 . 1 . . . . . 983 S HN . 50458 1 542 . 1 . 1 329 329 SER N N 15 120.598 0.1 . 1 . . . . . 983 S N . 50458 1 543 . 1 . 1 330 330 LEU H H 1 8.212 0.02 . 1 . . . . . 984 L HN . 50458 1 544 . 1 . 1 330 330 LEU N N 15 124.970 0.1 . 1 . . . . . 984 L N . 50458 1 545 . 1 . 1 331 331 LEU H H 1 8.881 0.02 . 1 . . . . . 985 L HN . 50458 1 546 . 1 . 1 331 331 LEU N N 15 123.660 0.1 . 1 . . . . . 985 L N . 50458 1 547 . 1 . 1 332 332 TYR H H 1 7.291 0.02 . 1 . . . . . 986 Y HN . 50458 1 548 . 1 . 1 332 332 TYR N N 15 114.317 0.1 . 1 . . . . . 986 Y N . 50458 1 549 . 1 . 1 333 333 ASN H H 1 10.476 0.02 . 1 . . . . . 987 N HN . 50458 1 550 . 1 . 1 333 333 ASN N N 15 119.239 0.1 . 1 . . . . . 987 N N . 50458 1 551 . 1 . 1 334 334 GLU H H 1 8.535 0.02 . 1 . . . . . 988 E HN . 50458 1 552 . 1 . 1 334 334 GLU N N 15 119.026 0.1 . 1 . . . . . 988 E N . 50458 1 553 . 1 . 1 336 336 ILE H H 1 9.213 0.02 . 1 . . . . . 990 I HN . 50458 1 554 . 1 . 1 336 336 ILE N N 15 122.421 0.1 . 1 . . . . . 990 I N . 50458 1 555 . 1 . 1 337 337 VAL H H 1 7.876 0.02 . 1 . . . . . 991 V HN . 50458 1 556 . 1 . 1 337 337 VAL N N 15 113.270 0.1 . 1 . . . . . 991 V N . 50458 1 557 . 1 . 1 338 338 TYR H H 1 8.971 0.02 . 1 . . . . . 992 Y HN . 50458 1 558 . 1 . 1 338 338 TYR N N 15 117.970 0.1 . 1 . . . . . 992 Y N . 50458 1 559 . 1 . 1 339 339 ASP H H 1 6.822 0.02 . 1 . . . . . 993 D HN . 50458 1 560 . 1 . 1 339 339 ASP N N 15 119.786 0.1 . 1 . . . . . 993 D N . 50458 1 561 . 1 . 1 340 340 ILE H H 1 8.447 0.02 . 1 . . . . . 994 I HN . 50458 1 562 . 1 . 1 340 340 ILE N N 15 121.129 0.1 . 1 . . . . . 994 I N . 50458 1 563 . 1 . 1 341 341 ALA H H 1 9.161 0.02 . 1 . . . . . 995 A HN . 50458 1 564 . 1 . 1 341 341 ALA N N 15 123.097 0.1 . 1 . . . . . 995 A N . 50458 1 565 . 1 . 1 342 342 GLN H H 1 7.133 0.02 . 1 . . . . . 996 Q HN . 50458 1 566 . 1 . 1 342 342 GLN N N 15 113.577 0.1 . 1 . . . . . 996 Q N . 50458 1 567 . 1 . 1 343 343 VAL H H 1 6.722 0.02 . 1 . . . . . 997 V HN . 50458 1 568 . 1 . 1 343 343 VAL N N 15 115.569 0.1 . 1 . . . . . 997 V N . 50458 1 569 . 1 . 1 344 344 ASN H H 1 8.733 0.02 . 1 . . . . . 998 N HN . 50458 1 570 . 1 . 1 344 344 ASN N N 15 125.314 0.1 . 1 . . . . . 998 N N . 50458 1 571 . 1 . 1 345 345 LEU H H 1 10.156 0.02 . 1 . . . . . 999 L HN . 50458 1 572 . 1 . 1 345 345 LEU N N 15 128.840 0.1 . 1 . . . . . 999 L N . 50458 1 573 . 1 . 1 346 346 LYS H H 1 8.168 0.02 . 1 . . . . . 1000 K HN . 50458 1 574 . 1 . 1 346 346 LYS N N 15 118.056 0.1 . 1 . . . . . 1000 K N . 50458 1 575 . 1 . 1 347 347 TYR H H 1 8.348 0.02 . 1 . . . . . 1001 Y HN . 50458 1 576 . 1 . 1 347 347 TYR N N 15 113.100 0.1 . 1 . . . . . 1001 Y N . 50458 1 577 . 1 . 1 348 348 LEU H H 1 9.415 0.02 . 1 . . . . . 1002 L HN . 50458 1 578 . 1 . 1 348 348 LEU N N 15 123.678 0.1 . 1 . . . . . 1002 L N . 50458 1 579 . 1 . 1 349 349 LEU H H 1 9.811 0.02 . 1 . . . . . 1003 L HN . 50458 1 580 . 1 . 1 349 349 LEU N N 15 127.720 0.1 . 1 . . . . . 1003 L N . 50458 1 581 . 1 . 1 350 350 LYS H H 1 8.575 0.02 . 1 . . . . . 1004 K HN . 50458 1 582 . 1 . 1 350 350 LYS N N 15 121.748 0.1 . 1 . . . . . 1004 K N . 50458 1 583 . 1 . 1 351 351 LEU H H 1 9.307 0.02 . 1 . . . . . 1005 L HN . 50458 1 584 . 1 . 1 351 351 LEU N N 15 127.900 0.1 . 1 . . . . . 1005 L N . 50458 1 585 . 1 . 1 352 352 LYS H H 1 9.174 0.02 . 1 . . . . . 1006 K HN . 50458 1 586 . 1 . 1 352 352 LYS N N 15 122.468 0.1 . 1 . . . . . 1006 K N . 50458 1 587 . 1 . 1 353 353 PHE H H 1 9.264 0.02 . 1 . . . . . 1007 F HN . 50458 1 588 . 1 . 1 353 353 PHE N N 15 127.903 0.1 . 1 . . . . . 1007 F N . 50458 1 589 . 1 . 1 354 354 ASN H H 1 8.710 0.02 . 1 . . . . . 1008 N HN . 50458 1 590 . 1 . 1 354 354 ASN N N 15 122.552 0.1 . 1 . . . . . 1008 N N . 50458 1 591 . 1 . 1 355 355 PHE H H 1 8.698 0.02 . 1 . . . . . 1009 F HN . 50458 1 592 . 1 . 1 355 355 PHE N N 15 124.863 0.1 . 1 . . . . . 1009 F N . 50458 1 593 . 1 . 1 356 356 LYS H H 1 8.448 0.02 . 1 . . . . . 1010 K HN . 50458 1 594 . 1 . 1 356 356 LYS N N 15 122.820 0.1 . 1 . . . . . 1010 K N . 50458 1 595 . 1 . 1 357 357 THR H H 1 8.262 0.02 . 1 . . . . . 1011 T HN . 50458 1 596 . 1 . 1 357 357 THR N N 15 114.479 0.1 . 1 . . . . . 1011 T N . 50458 1 597 . 1 . 1 358 358 SER H H 1 8.240 0.02 . 1 . . . . . 1012 S HN . 50458 1 598 . 1 . 1 358 358 SER N N 15 117.779 0.1 . 1 . . . . . 1012 S N . 50458 1 599 . 1 . 1 359 359 LEU H H 1 8.127 0.02 . 1 . . . . . 1013 L HN . 50458 1 600 . 1 . 1 359 359 LEU N N 15 124.193 0.1 . 1 . . . . . 1013 L N . 50458 1 601 . 1 . 1 360 360 TRP H H 1 7.492 0.02 . 1 . . . . . 1014 W HN . 50458 1 602 . 1 . 1 360 360 TRP N N 15 125.244 0.1 . 1 . . . . . 1014 W N . 50458 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 50458 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name . _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 800 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 0 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details ; The pulse sequences used are those described in: Lakomek et al. (2012), J. Biomol. NMR, 53, 209-21. ; _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 3 '2D 1H-15N TROSY-based steady-state 15N{1H} NOE measurement' 1 $sample_1 . 50458 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 VAL N N 15 . 1 1 3 3 VAL H H 1 -0.473 0.009 . . . 657 VAL N . 657 VAL H 50458 1 2 . 1 1 4 4 ASN N N 15 . 1 1 4 4 ASN H H 1 0.164 0.059 . . . 658 ASN N . 658 ASN H 50458 1 3 . 1 1 6 6 GLY N N 15 . 1 1 6 6 GLY H H 1 0.147 0.059 . . . 660 GLY N . 660 GLY H 50458 1 4 . 1 1 7 7 THR N N 15 . 1 1 7 7 THR H H 1 0.403 0.013 . . . 661 THR N . 661 THR H 50458 1 5 . 1 1 8 8 LYS N N 15 . 1 1 8 8 LYS H H 1 0.402 0.018 . . . 662 LYS N . 662 LYS H 50458 1 6 . 1 1 9 9 SER N N 15 . 1 1 9 9 SER H H 1 0.384 0.048 . . . 663 SER N . 663 SER H 50458 1 7 . 1 1 10 10 LYS N N 15 . 1 1 10 10 LYS H H 1 0.402 0.092 . . . 664 LYS N . 664 LYS H 50458 1 8 . 1 1 11 11 LEU N N 15 . 1 1 11 11 LEU H H 1 0.370 0.025 . . . 665 LEU N . 665 LEU H 50458 1 9 . 1 1 15 15 VAL N N 15 . 1 1 15 15 VAL H H 1 1.110 0.105 . . . 669 VAL N . 669 VAL H 50458 1 10 . 1 1 16 16 GLN N N 15 . 1 1 16 16 GLN H H 1 0.899 0.141 . . . 670 GLN N . 670 GLN H 50458 1 11 . 1 1 17 17 ASP N N 15 . 1 1 17 17 ASP H H 1 0.801 0.076 . . . 671 ASP N . 671 ASP H 50458 1 12 . 1 1 18 18 LEU N N 15 . 1 1 18 18 LEU H H 1 0.912 0.107 . . . 672 LEU N . 672 LEU H 50458 1 13 . 1 1 19 19 ILE N N 15 . 1 1 19 19 ILE H H 1 0.792 0.112 . . . 673 ILE N . 673 ILE H 50458 1 14 . 1 1 20 20 LYS N N 15 . 1 1 20 20 LYS H H 1 1.107 0.215 . . . 674 LYS N . 674 LYS H 50458 1 15 . 1 1 21 21 MET N N 15 . 1 1 21 21 MET H H 1 0.699 0.035 . . . 675 MET N . 675 MET H 50458 1 16 . 1 1 23 23 PHE N N 15 . 1 1 23 23 PHE H H 1 0.961 0.147 . . . 677 PHE N . 677 PHE H 50458 1 17 . 1 1 24 24 ASP N N 15 . 1 1 24 24 ASP H H 1 0.253 0.046 . . . 678 ASP N . 678 ASP H 50458 1 18 . 1 1 25 25 VAL N N 15 . 1 1 25 25 VAL H H 1 0.656 0.144 . . . 679 VAL N . 679 VAL H 50458 1 19 . 1 1 26 26 GLU N N 15 . 1 1 26 26 GLU H H 1 0.761 0.121 . . . 680 GLU N . 680 GLU H 50458 1 20 . 1 1 27 27 SER N N 15 . 1 1 27 27 SER H H 1 0.831 0.081 . . . 681 SER N . 681 SER H 50458 1 21 . 1 1 28 28 MET N N 15 . 1 1 28 28 MET H H 1 0.545 0.069 . . . 682 MET N . 682 MET H 50458 1 22 . 1 1 29 29 LYS N N 15 . 1 1 29 29 LYS H H 1 0.645 0.062 . . . 683 LYS N . 683 LYS H 50458 1 23 . 1 1 30 30 LYS N N 15 . 1 1 30 30 LYS H H 1 0.932 0.085 . . . 684 LYS N . 684 LYS H 50458 1 24 . 1 1 31 31 ALA N N 15 . 1 1 31 31 ALA H H 1 0.838 0.106 . . . 685 ALA N . 685 ALA H 50458 1 25 . 1 1 32 32 MET N N 15 . 1 1 32 32 MET H H 1 0.535 0.180 . . . 686 MET N . 686 MET H 50458 1 26 . 1 1 33 33 VAL N N 15 . 1 1 33 33 VAL H H 1 0.811 0.164 . . . 687 VAL N . 687 VAL H 50458 1 27 . 1 1 34 34 GLU N N 15 . 1 1 34 34 GLU H H 1 0.929 0.081 . . . 688 GLU N . 688 GLU H 50458 1 28 . 1 1 35 35 TYR N N 15 . 1 1 35 35 TYR H H 1 0.845 0.127 . . . 689 TYR N . 689 TYR H 50458 1 29 . 1 1 36 36 GLU N N 15 . 1 1 36 36 GLU H H 1 0.260 0.172 . . . 690 GLU N . 690 GLU H 50458 1 30 . 1 1 37 37 ILE N N 15 . 1 1 37 37 ILE H H 1 0.734 0.157 . . . 691 ILE N . 691 ILE H 50458 1 31 . 1 1 38 38 ASP N N 15 . 1 1 38 38 ASP H H 1 0.963 0.282 . . . 692 ASP N . 692 ASP H 50458 1 32 . 1 1 39 39 LEU N N 15 . 1 1 39 39 LEU H H 1 0.689 0.140 . . . 693 LEU N . 693 LEU H 50458 1 33 . 1 1 40 40 GLN N N 15 . 1 1 40 40 GLN H H 1 0.632 0.047 . . . 694 GLN N . 694 GLN H 50458 1 34 . 1 1 41 41 LYS N N 15 . 1 1 41 41 LYS H H 1 0.672 0.086 . . . 695 LYS N . 695 LYS H 50458 1 35 . 1 1 42 42 MET N N 15 . 1 1 42 42 MET H H 1 0.768 0.116 . . . 696 MET N . 696 MET H 50458 1 36 . 1 1 44 44 LEU N N 15 . 1 1 44 44 LEU H H 1 0.846 0.088 . . . 698 LEU N . 698 LEU H 50458 1 37 . 1 1 48 48 SER N N 15 . 1 1 48 48 SER H H 1 0.654 0.109 . . . 702 SER N . 702 SER H 50458 1 38 . 1 1 49 49 LYS N N 15 . 1 1 49 49 LYS H H 1 0.446 0.242 . . . 703 LYS N . 703 LYS H 50458 1 39 . 1 1 50 50 ARG N N 15 . 1 1 50 50 ARG H H 1 0.831 0.166 . . . 704 ARG N . 704 ARG H 50458 1 40 . 1 1 51 51 GLN N N 15 . 1 1 51 51 GLN H H 1 0.659 0.065 . . . 705 GLN N . 705 GLN H 50458 1 41 . 1 1 52 52 ILE N N 15 . 1 1 52 52 ILE H H 1 0.710 0.110 . . . 706 ILE N . 706 ILE H 50458 1 42 . 1 1 54 54 ALA N N 15 . 1 1 54 54 ALA H H 1 0.298 0.131 . . . 708 ALA N . 708 ALA H 50458 1 43 . 1 1 55 55 ALA N N 15 . 1 1 55 55 ALA H H 1 0.787 0.046 . . . 709 ALA N . 709 ALA H 50458 1 44 . 1 1 56 56 TYR N N 15 . 1 1 56 56 TYR H H 1 0.698 0.151 . . . 710 TYR N . 710 TYR H 50458 1 45 . 1 1 57 57 SER N N 15 . 1 1 57 57 SER H H 1 0.653 0.093 . . . 711 SER N . 711 SER H 50458 1 46 . 1 1 58 58 ILE N N 15 . 1 1 58 58 ILE H H 1 0.631 0.228 . . . 712 ILE N . 712 ILE H 50458 1 47 . 1 1 60 60 SER N N 15 . 1 1 60 60 SER H H 1 0.724 0.129 . . . 714 SER N . 714 SER H 50458 1 48 . 1 1 61 61 GLU N N 15 . 1 1 61 61 GLU H H 1 0.643 0.098 . . . 715 GLU N . 715 GLU H 50458 1 49 . 1 1 62 62 VAL N N 15 . 1 1 62 62 VAL H H 1 0.713 0.108 . . . 716 VAL N . 716 VAL H 50458 1 50 . 1 1 63 63 GLN N N 15 . 1 1 63 63 GLN H H 1 0.815 0.062 . . . 717 GLN N . 717 GLN H 50458 1 51 . 1 1 64 64 GLN N N 15 . 1 1 64 64 GLN H H 1 0.459 0.220 . . . 718 GLN N . 718 GLN H 50458 1 52 . 1 1 65 65 ALA N N 15 . 1 1 65 65 ALA H H 1 0.763 0.058 . . . 719 ALA N . 719 ALA H 50458 1 53 . 1 1 66 66 VAL N N 15 . 1 1 66 66 VAL H H 1 0.647 0.069 . . . 720 VAL N . 720 VAL H 50458 1 54 . 1 1 67 67 SER N N 15 . 1 1 67 67 SER H H 1 0.677 0.076 . . . 721 SER N . 721 SER H 50458 1 55 . 1 1 68 68 GLN N N 15 . 1 1 68 68 GLN H H 1 0.627 0.034 . . . 722 GLN N . 722 GLN H 50458 1 56 . 1 1 69 69 GLY N N 15 . 1 1 69 69 GLY H H 1 0.408 0.025 . . . 723 GLY N . 723 GLY H 50458 1 57 . 1 1 70 70 SER N N 15 . 1 1 70 70 SER H H 1 0.312 0.011 . . . 724 SER N . 724 SER H 50458 1 58 . 1 1 71 71 SER N N 15 . 1 1 71 71 SER H H 1 0.365 0.022 . . . 725 SER N . 725 SER H 50458 1 59 . 1 1 72 72 ASP N N 15 . 1 1 72 72 ASP H H 1 0.553 0.050 . . . 726 ASP N . 726 ASP H 50458 1 60 . 1 1 73 73 SER N N 15 . 1 1 73 73 SER H H 1 0.670 0.048 . . . 727 SER N . 727 SER H 50458 1 61 . 1 1 74 74 GLN N N 15 . 1 1 74 74 GLN H H 1 0.647 0.034 . . . 728 GLN N . 728 GLN H 50458 1 62 . 1 1 75 75 ILE N N 15 . 1 1 75 75 ILE H H 1 0.649 0.054 . . . 729 ILE N . 729 ILE H 50458 1 63 . 1 1 76 76 LEU N N 15 . 1 1 76 76 LEU H H 1 0.891 0.055 . . . 730 LEU N . 730 LEU H 50458 1 64 . 1 1 77 77 ASP N N 15 . 1 1 77 77 ASP H H 1 0.759 0.031 . . . 731 ASP N . 731 ASP H 50458 1 65 . 1 1 78 78 LEU N N 15 . 1 1 78 78 LEU H H 1 0.526 0.070 . . . 732 LEU N . 732 LEU H 50458 1 66 . 1 1 79 79 SER N N 15 . 1 1 79 79 SER H H 1 0.649 0.079 . . . 733 SER N . 733 SER H 50458 1 67 . 1 1 80 80 ASN N N 15 . 1 1 80 80 ASN H H 1 0.713 0.061 . . . 734 ASN N . 734 ASN H 50458 1 68 . 1 1 81 81 ARG N N 15 . 1 1 81 81 ARG H H 1 0.680 0.091 . . . 735 ARG N . 735 ARG H 50458 1 69 . 1 1 82 82 PHE N N 15 . 1 1 82 82 PHE H H 1 0.767 0.057 . . . 736 PHE N . 736 PHE H 50458 1 70 . 1 1 83 83 TYR N N 15 . 1 1 83 83 TYR H H 1 0.876 0.076 . . . 737 TYR N . 737 TYR H 50458 1 71 . 1 1 84 84 THR N N 15 . 1 1 84 84 THR H H 1 0.746 0.091 . . . 738 THR N . 738 THR H 50458 1 72 . 1 1 85 85 LEU N N 15 . 1 1 85 85 LEU H H 1 0.642 0.082 . . . 739 LEU N . 739 LEU H 50458 1 73 . 1 1 86 86 ILE N N 15 . 1 1 86 86 ILE H H 1 0.804 0.064 . . . 740 ILE N . 740 ILE H 50458 1 74 . 1 1 89 89 ASP N N 15 . 1 1 89 89 ASP H H 1 0.739 0.098 . . . 743 ASP N . 743 ASP H 50458 1 75 . 1 1 90 90 PHE N N 15 . 1 1 90 90 PHE H H 1 0.229 0.057 . . . 744 PHE N . 744 PHE H 50458 1 76 . 1 1 91 91 GLY N N 15 . 1 1 91 91 GLY H H 1 0.433 0.022 . . . 745 GLY N . 745 GLY H 50458 1 77 . 1 1 93 93 LYS N N 15 . 1 1 93 93 LYS H H 1 0.303 0.032 . . . 747 LYS N . 747 LYS H 50458 1 78 . 1 1 94 94 LYS N N 15 . 1 1 94 94 LYS H H 1 0.165 0.022 . . . 748 LYS N . 748 LYS H 50458 1 79 . 1 1 97 97 LEU N N 15 . 1 1 97 97 LEU H H 1 0.521 0.058 . . . 751 LEU N . 751 LEU H 50458 1 80 . 1 1 98 98 LEU N N 15 . 1 1 98 98 LEU H H 1 0.361 0.201 . . . 752 LEU N . 752 LEU H 50458 1 81 . 1 1 99 99 ASN N N 15 . 1 1 99 99 ASN H H 1 0.629 0.041 . . . 753 ASN N . 753 ASN H 50458 1 82 . 1 1 100 100 ASN N N 15 . 1 1 100 100 ASN H H 1 0.464 0.037 . . . 754 ASN N . 754 ASN H 50458 1 83 . 1 1 101 101 ALA N N 15 . 1 1 101 101 ALA H H 1 0.521 0.148 . . . 755 ALA N . 755 ALA H 50458 1 84 . 1 1 102 102 ASP N N 15 . 1 1 102 102 ASP H H 1 0.489 0.129 . . . 756 ASP N . 756 ASP H 50458 1 85 . 1 1 103 103 SER N N 15 . 1 1 103 103 SER H H 1 0.653 0.099 . . . 757 SER N . 757 SER H 50458 1 86 . 1 1 104 104 VAL N N 15 . 1 1 104 104 VAL H H 1 0.427 0.025 . . . 758 VAL N . 758 VAL H 50458 1 87 . 1 1 105 105 GLN N N 15 . 1 1 105 105 GLN H H 1 0.572 0.098 . . . 759 GLN N . 759 GLN H 50458 1 88 . 1 1 106 106 ALA N N 15 . 1 1 106 106 ALA H H 1 0.658 0.078 . . . 760 ALA N . 760 ALA H 50458 1 89 . 1 1 107 107 LYS N N 15 . 1 1 107 107 LYS H H 1 0.795 0.128 . . . 761 LYS N . 761 LYS H 50458 1 90 . 1 1 108 108 ALA N N 15 . 1 1 108 108 ALA H H 1 0.944 0.167 . . . 762 ALA N . 762 ALA H 50458 1 91 . 1 1 109 109 GLU N N 15 . 1 1 109 109 GLU H H 1 0.893 0.159 . . . 763 GLU N . 763 GLU H 50458 1 92 . 1 1 110 110 MET N N 15 . 1 1 110 110 MET H H 1 0.824 0.122 . . . 764 MET N . 764 MET H 50458 1 93 . 1 1 111 111 LEU N N 15 . 1 1 111 111 LEU H H 1 0.268 0.051 . . . 765 LEU N . 765 LEU H 50458 1 94 . 1 1 112 112 ASP N N 15 . 1 1 112 112 ASP H H 1 0.665 0.046 . . . 766 ASP N . 766 ASP H 50458 1 95 . 1 1 113 113 ASN N N 15 . 1 1 113 113 ASN H H 1 0.860 0.075 . . . 767 ASN N . 767 ASN H 50458 1 96 . 1 1 114 114 LEU N N 15 . 1 1 114 114 LEU H H 1 0.941 0.256 . . . 768 LEU N . 768 LEU H 50458 1 97 . 1 1 115 115 LEU N N 15 . 1 1 115 115 LEU H H 1 0.585 0.066 . . . 769 LEU N . 769 LEU H 50458 1 98 . 1 1 118 118 GLU N N 15 . 1 1 118 118 GLU H H 1 0.536 0.167 . . . 772 GLU N . 772 GLU H 50458 1 99 . 1 1 119 119 VAL N N 15 . 1 1 119 119 VAL H H 1 0.482 0.125 . . . 773 VAL N . 773 VAL H 50458 1 100 . 1 1 120 120 ALA N N 15 . 1 1 120 120 ALA H H 1 0.462 0.069 . . . 774 ALA N . 774 ALA H 50458 1 101 . 1 1 121 121 TYR N N 15 . 1 1 121 121 TYR H H 1 1.065 0.298 . . . 775 TYR N . 775 TYR H 50458 1 102 . 1 1 122 122 SER N N 15 . 1 1 122 122 SER H H 1 0.671 0.122 . . . 776 SER N . 776 SER H 50458 1 103 . 1 1 123 123 LEU N N 15 . 1 1 123 123 LEU H H 1 0.563 0.102 . . . 777 LEU N . 777 LEU H 50458 1 104 . 1 1 124 124 LEU N N 15 . 1 1 124 124 LEU H H 1 0.675 0.159 . . . 778 LEU N . 778 LEU H 50458 1 105 . 1 1 125 125 ARG N N 15 . 1 1 125 125 ARG H H 1 0.789 0.106 . . . 779 ARG N . 779 ARG H 50458 1 106 . 1 1 126 126 GLY N N 15 . 1 1 126 126 GLY H H 1 0.592 0.035 . . . 780 GLY N . 780 GLY H 50458 1 107 . 1 1 127 127 GLY N N 15 . 1 1 127 127 GLY H H 1 0.329 0.045 . . . 781 GLY N . 781 GLY H 50458 1 108 . 1 1 128 128 SER N N 15 . 1 1 128 128 SER H H 1 0.204 0.030 . . . 782 SER N . 782 SER H 50458 1 109 . 1 1 129 129 ASP N N 15 . 1 1 129 129 ASP H H 1 0.388 0.030 . . . 783 ASP N . 783 ASP H 50458 1 110 . 1 1 130 130 ASP N N 15 . 1 1 130 130 ASP H H 1 0.275 0.015 . . . 784 ASP N . 784 ASP H 50458 1 111 . 1 1 131 131 SER N N 15 . 1 1 131 131 SER H H 1 0.317 0.168 . . . 785 SER N . 785 SER H 50458 1 112 . 1 1 132 132 SER N N 15 . 1 1 132 132 SER H H 1 0.378 0.040 . . . 786 SER N . 786 SER H 50458 1 113 . 1 1 133 133 LYS N N 15 . 1 1 133 133 LYS H H 1 0.422 0.021 . . . 787 LYS N . 787 LYS H 50458 1 114 . 1 1 134 134 ASP N N 15 . 1 1 134 134 ASP H H 1 0.524 0.072 . . . 788 ASP N . 788 ASP H 50458 1 115 . 1 1 136 136 ILE N N 15 . 1 1 136 136 ILE H H 1 0.564 0.085 . . . 790 ILE N . 790 ILE H 50458 1 116 . 1 1 137 137 ASP N N 15 . 1 1 137 137 ASP H H 1 0.735 0.164 . . . 791 ASP N . 791 ASP H 50458 1 117 . 1 1 138 138 VAL N N 15 . 1 1 138 138 VAL H H 1 0.743 0.081 . . . 792 VAL N . 792 VAL H 50458 1 118 . 1 1 139 139 ASN N N 15 . 1 1 139 139 ASN H H 1 0.784 0.084 . . . 793 ASN N . 793 ASN H 50458 1 119 . 1 1 140 140 TYR N N 15 . 1 1 140 140 TYR H H 1 0.950 0.190 . . . 794 TYR N . 794 TYR H 50458 1 120 . 1 1 141 141 GLU N N 15 . 1 1 141 141 GLU H H 1 0.935 0.273 . . . 795 GLU N . 795 GLU H 50458 1 121 . 1 1 142 142 LYS N N 15 . 1 1 142 142 LYS H H 1 0.723 0.214 . . . 796 LYS N . 796 LYS H 50458 1 122 . 1 1 143 143 LEU N N 15 . 1 1 143 143 LEU H H 1 0.525 0.170 . . . 797 LEU N . 797 LEU H 50458 1 123 . 1 1 144 144 LYS N N 15 . 1 1 144 144 LYS H H 1 0.501 0.079 . . . 798 LYS N . 798 LYS H 50458 1 124 . 1 1 145 145 THR N N 15 . 1 1 145 145 THR H H 1 0.720 0.083 . . . 799 THR N . 799 THR H 50458 1 125 . 1 1 146 146 ASP N N 15 . 1 1 146 146 ASP H H 1 0.580 0.092 . . . 800 ASP N . 800 ASP H 50458 1 126 . 1 1 147 147 ILE N N 15 . 1 1 147 147 ILE H H 1 0.559 0.158 . . . 801 ILE N . 801 ILE H 50458 1 127 . 1 1 148 148 LYS N N 15 . 1 1 148 148 LYS H H 1 0.950 0.087 . . . 802 LYS N . 802 LYS H 50458 1 128 . 1 1 149 149 VAL N N 15 . 1 1 149 149 VAL H H 1 0.645 0.050 . . . 803 VAL N . 803 VAL H 50458 1 129 . 1 1 150 150 VAL N N 15 . 1 1 150 150 VAL H H 1 0.818 0.124 . . . 804 VAL N . 804 VAL H 50458 1 130 . 1 1 151 151 ASP N N 15 . 1 1 151 151 ASP H H 1 0.642 0.048 . . . 805 ASP N . 805 ASP H 50458 1 131 . 1 1 152 152 ARG N N 15 . 1 1 152 152 ARG H H 1 0.625 0.069 . . . 806 ARG N . 806 ARG H 50458 1 132 . 1 1 153 153 ASP N N 15 . 1 1 153 153 ASP H H 1 0.638 0.032 . . . 807 ASP N . 807 ASP H 50458 1 133 . 1 1 154 154 SER N N 15 . 1 1 154 154 SER H H 1 0.184 0.031 . . . 808 SER N . 808 SER H 50458 1 134 . 1 1 155 155 GLU N N 15 . 1 1 155 155 GLU H H 1 0.591 0.056 . . . 809 GLU N . 809 GLU H 50458 1 135 . 1 1 156 156 GLU N N 15 . 1 1 156 156 GLU H H 1 0.696 0.068 . . . 810 GLU N . 810 GLU H 50458 1 136 . 1 1 157 157 ALA N N 15 . 1 1 157 157 ALA H H 1 0.722 0.049 . . . 811 ALA N . 811 ALA H 50458 1 137 . 1 1 158 158 GLU N N 15 . 1 1 158 158 GLU H H 1 0.711 0.045 . . . 812 GLU N . 812 GLU H 50458 1 138 . 1 1 159 159 ILE N N 15 . 1 1 159 159 ILE H H 1 0.792 0.069 . . . 813 ILE N . 813 ILE H 50458 1 139 . 1 1 160 160 ILE N N 15 . 1 1 160 160 ILE H H 1 0.894 0.102 . . . 814 ILE N . 814 ILE H 50458 1 140 . 1 1 161 161 ARG N N 15 . 1 1 161 161 ARG H H 1 0.982 0.089 . . . 815 ARG N . 815 ARG H 50458 1 141 . 1 1 162 162 LYS N N 15 . 1 1 162 162 LYS H H 1 0.738 0.046 . . . 816 LYS N . 816 LYS H 50458 1 142 . 1 1 163 163 TYR N N 15 . 1 1 163 163 TYR H H 1 0.702 0.056 . . . 817 TYR N . 817 TYR H 50458 1 143 . 1 1 164 164 VAL N N 15 . 1 1 164 164 VAL H H 1 0.893 0.095 . . . 818 VAL N . 818 VAL H 50458 1 144 . 1 1 165 165 LYS N N 15 . 1 1 165 165 LYS H H 1 0.684 0.113 . . . 819 LYS N . 819 LYS H 50458 1 145 . 1 1 166 166 ASN N N 15 . 1 1 166 166 ASN H H 1 0.738 0.097 . . . 820 ASN N . 820 ASN H 50458 1 146 . 1 1 167 167 THR N N 15 . 1 1 167 167 THR H H 1 0.890 0.153 . . . 821 THR N . 821 THR H 50458 1 147 . 1 1 168 168 HIS N N 15 . 1 1 168 168 HIS H H 1 0.663 0.187 . . . 822 HIS N . 822 HIS H 50458 1 148 . 1 1 174 174 ALA N N 15 . 1 1 174 174 ALA H H 1 0.346 0.047 . . . 828 ALA N . 828 ALA H 50458 1 149 . 1 1 175 175 TYR N N 15 . 1 1 175 175 TYR H H 1 0.486 0.044 . . . 829 TYR N . 829 TYR H 50458 1 150 . 1 1 176 176 ASP N N 15 . 1 1 176 176 ASP H H 1 0.711 0.089 . . . 830 ASP N . 830 ASP H 50458 1 151 . 1 1 178 178 GLU N N 15 . 1 1 178 178 GLU H H 1 0.640 0.059 . . . 832 GLU N . 832 GLU H 50458 1 152 . 1 1 179 179 VAL N N 15 . 1 1 179 179 VAL H H 1 0.611 0.068 . . . 833 VAL N . 833 VAL H 50458 1 153 . 1 1 180 180 ILE N N 15 . 1 1 180 180 ILE H H 1 0.573 0.118 . . . 834 ILE N . 834 ILE H 50458 1 154 . 1 1 181 181 ASP N N 15 . 1 1 181 181 ASP H H 1 0.730 0.104 . . . 835 ASP N . 835 ASP H 50458 1 155 . 1 1 182 182 ILE N N 15 . 1 1 182 182 ILE H H 1 0.815 0.055 . . . 836 ILE N . 836 ILE H 50458 1 156 . 1 1 183 183 PHE N N 15 . 1 1 183 183 PHE H H 1 0.678 0.140 . . . 837 PHE N . 837 PHE H 50458 1 157 . 1 1 184 184 LYS N N 15 . 1 1 184 184 LYS H H 1 0.637 0.084 . . . 838 LYS N . 838 LYS H 50458 1 158 . 1 1 185 185 ILE N N 15 . 1 1 185 185 ILE H H 1 0.748 0.119 . . . 839 ILE N . 839 ILE H 50458 1 159 . 1 1 186 186 GLU N N 15 . 1 1 186 186 GLU H H 1 0.829 0.256 . . . 840 GLU N . 840 GLU H 50458 1 160 . 1 1 187 187 ARG N N 15 . 1 1 187 187 ARG H H 1 0.744 0.313 . . . 841 ARG N . 841 ARG H 50458 1 161 . 1 1 188 188 GLU N N 15 . 1 1 188 188 GLU H H 1 0.448 0.138 . . . 842 GLU N . 842 GLU H 50458 1 162 . 1 1 189 189 GLY N N 15 . 1 1 189 189 GLY H H 1 0.620 0.073 . . . 843 GLY N . 843 GLY H 50458 1 163 . 1 1 190 190 GLU N N 15 . 1 1 190 190 GLU H H 1 0.792 0.155 . . . 844 GLU N . 844 GLU H 50458 1 164 . 1 1 191 191 CYS N N 15 . 1 1 191 191 CYS H H 1 0.416 0.098 . . . 845 CYS N . 845 CYS H 50458 1 165 . 1 1 192 192 GLN N N 15 . 1 1 192 192 GLN H H 1 0.768 0.080 . . . 846 GLN N . 846 GLN H 50458 1 166 . 1 1 193 193 ARG N N 15 . 1 1 193 193 ARG H H 1 1.090 0.208 . . . 847 ARG N . 847 ARG H 50458 1 167 . 1 1 194 194 TYR N N 15 . 1 1 194 194 TYR H H 1 0.905 0.170 . . . 848 TYR N . 848 TYR H 50458 1 168 . 1 1 195 195 LYS N N 15 . 1 1 195 195 LYS H H 1 0.878 0.171 . . . 849 LYS N . 849 LYS H 50458 1 169 . 1 1 197 197 PHE N N 15 . 1 1 197 197 PHE H H 1 0.931 0.103 . . . 851 PHE N . 851 PHE H 50458 1 170 . 1 1 198 198 LYS N N 15 . 1 1 198 198 LYS H H 1 0.481 0.073 . . . 852 LYS N . 852 LYS H 50458 1 171 . 1 1 199 199 GLN N N 15 . 1 1 199 199 GLN H H 1 0.299 0.052 . . . 853 GLN N . 853 GLN H 50458 1 172 . 1 1 200 200 LEU N N 15 . 1 1 200 200 LEU H H 1 0.598 0.079 . . . 854 LEU N . 854 LEU H 50458 1 173 . 1 1 201 201 HIS N N 15 . 1 1 201 201 HIS H H 1 0.769 0.067 . . . 855 HIS N . 855 HIS H 50458 1 174 . 1 1 202 202 ASN N N 15 . 1 1 202 202 ASN H H 1 0.570 0.069 . . . 856 ASN N . 856 ASN H 50458 1 175 . 1 1 203 203 ARG N N 15 . 1 1 203 203 ARG H H 1 0.939 0.058 . . . 857 ARG N . 857 ARG H 50458 1 176 . 1 1 204 204 ARG N N 15 . 1 1 204 204 ARG H H 1 0.692 0.034 . . . 858 ARG N . 858 ARG H 50458 1 177 . 1 1 205 205 LEU N N 15 . 1 1 205 205 LEU H H 1 0.546 0.121 . . . 859 LEU N . 859 LEU H 50458 1 178 . 1 1 206 206 LEU N N 15 . 1 1 206 206 LEU H H 1 0.816 0.113 . . . 860 LEU N . 860 LEU H 50458 1 179 . 1 1 211 211 ARG N N 15 . 1 1 211 211 ARG H H 1 0.375 0.055 . . . 865 ARG N . 865 ARG H 50458 1 180 . 1 1 212 212 THR N N 15 . 1 1 212 212 THR H H 1 0.951 0.370 . . . 866 THR N . 866 THR H 50458 1 181 . 1 1 213 213 THR N N 15 . 1 1 213 213 THR H H 1 1.291 0.358 . . . 867 THR N . 867 THR H 50458 1 182 . 1 1 214 214 ASN N N 15 . 1 1 214 214 ASN H H 1 0.663 0.163 . . . 868 ASN N . 868 ASN H 50458 1 183 . 1 1 215 215 PHE N N 15 . 1 1 215 215 PHE H H 1 0.690 0.120 . . . 869 PHE N . 869 PHE H 50458 1 184 . 1 1 216 216 ALA N N 15 . 1 1 216 216 ALA H H 1 0.685 0.232 . . . 870 ALA N . 870 ALA H 50458 1 185 . 1 1 222 222 GLY N N 15 . 1 1 222 222 GLY H H 1 0.725 0.213 . . . 876 GLY N . 876 GLY H 50458 1 186 . 1 1 223 223 LEU N N 15 . 1 1 223 223 LEU H H 1 0.798 0.149 . . . 877 LEU N . 877 LEU H 50458 1 187 . 1 1 226 226 ALA N N 15 . 1 1 226 226 ALA H H 1 0.811 0.305 . . . 880 ALA N . 880 ALA H 50458 1 188 . 1 1 229 229 GLU N N 15 . 1 1 229 229 GLU H H 1 0.407 0.195 . . . 883 GLU N . 883 GLU H 50458 1 189 . 1 1 230 230 ALA N N 15 . 1 1 230 230 ALA H H 1 0.626 0.151 . . . 884 ALA N . 884 ALA H 50458 1 190 . 1 1 234 234 GLY N N 15 . 1 1 234 234 GLY H H 1 0.337 0.054 . . . 888 GLY N . 888 GLY H 50458 1 191 . 1 1 235 235 TYR N N 15 . 1 1 235 235 TYR H H 1 0.698 0.140 . . . 889 TYR N . 889 TYR H 50458 1 192 . 1 1 238 238 GLY N N 15 . 1 1 238 238 GLY H H 1 0.939 0.453 . . . 892 GLY N . 892 GLY H 50458 1 193 . 1 1 239 239 LYS N N 15 . 1 1 239 239 LYS H H 1 0.873 0.147 . . . 893 LYS N . 893 LYS H 50458 1 194 . 1 1 240 240 GLY N N 15 . 1 1 240 240 GLY H H 1 0.349 0.072 . . . 894 GLY N . 894 GLY H 50458 1 195 . 1 1 243 243 PHE N N 15 . 1 1 243 243 PHE H H 1 0.617 0.230 . . . 897 PHE N . 897 PHE H 50458 1 196 . 1 1 245 245 ASP N N 15 . 1 1 245 245 ASP H H 1 0.708 0.212 . . . 899 ASP N . 899 ASP H 50458 1 197 . 1 1 247 247 VAL N N 15 . 1 1 247 247 VAL H H 1 0.887 0.101 . . . 901 VAL N . 901 VAL H 50458 1 198 . 1 1 248 248 SER N N 15 . 1 1 248 248 SER H H 1 0.981 0.305 . . . 902 SER N . 902 SER H 50458 1 199 . 1 1 249 249 LYS N N 15 . 1 1 249 249 LYS H H 1 0.716 0.241 . . . 903 LYS N . 903 LYS H 50458 1 200 . 1 1 250 250 SER N N 15 . 1 1 250 250 SER H H 1 0.775 0.165 . . . 904 SER N . 904 SER H 50458 1 201 . 1 1 251 251 ALA N N 15 . 1 1 251 251 ALA H H 1 0.663 0.090 . . . 905 ALA N . 905 ALA H 50458 1 202 . 1 1 254 254 CYS N N 15 . 1 1 254 254 CYS H H 1 0.953 0.088 . . . 908 CYS N . 908 CYS H 50458 1 203 . 1 1 255 255 HIS N N 15 . 1 1 255 255 HIS H H 1 0.742 0.190 . . . 909 HIS N . 909 HIS H 50458 1 204 . 1 1 256 256 THR N N 15 . 1 1 256 256 THR H H 1 0.535 0.078 . . . 910 THR N . 910 THR H 50458 1 205 . 1 1 257 257 SER N N 15 . 1 1 257 257 SER H H 1 0.362 0.101 . . . 911 SER N . 911 SER H 50458 1 206 . 1 1 258 258 GLN N N 15 . 1 1 258 258 GLN H H 1 0.518 0.065 . . . 912 GLN N . 912 GLN H 50458 1 207 . 1 1 259 259 GLY N N 15 . 1 1 259 259 GLY H H 1 0.390 0.107 . . . 913 GLY N . 913 GLY H 50458 1 208 . 1 1 260 260 ASP N N 15 . 1 1 260 260 ASP H H 1 0.523 0.036 . . . 914 ASP N . 914 ASP H 50458 1 209 . 1 1 262 262 ILE N N 15 . 1 1 262 262 ILE H H 1 0.628 0.085 . . . 916 ILE N . 916 ILE H 50458 1 210 . 1 1 263 263 GLY N N 15 . 1 1 263 263 GLY H H 1 0.682 0.095 . . . 917 GLY N . 917 GLY H 50458 1 211 . 1 1 264 264 LEU N N 15 . 1 1 264 264 LEU H H 1 0.993 0.232 . . . 918 LEU N . 918 LEU H 50458 1 212 . 1 1 265 265 ILE N N 15 . 1 1 265 265 ILE H H 1 0.495 0.111 . . . 919 ILE N . 919 ILE H 50458 1 213 . 1 1 268 268 GLY N N 15 . 1 1 268 268 GLY H H 1 0.776 0.101 . . . 922 GLY N . 922 GLY H 50458 1 214 . 1 1 269 269 GLU N N 15 . 1 1 269 269 GLU H H 1 0.713 0.141 . . . 923 GLU N . 923 GLU H 50458 1 215 . 1 1 270 270 VAL N N 15 . 1 1 270 270 VAL H H 1 0.741 0.153 . . . 924 VAL N . 924 VAL H 50458 1 216 . 1 1 271 271 ALA N N 15 . 1 1 271 271 ALA H H 1 0.688 0.137 . . . 925 ALA N . 925 ALA H 50458 1 217 . 1 1 272 272 LEU N N 15 . 1 1 272 272 LEU H H 1 0.603 0.122 . . . 926 LEU N . 926 LEU H 50458 1 218 . 1 1 273 273 GLY N N 15 . 1 1 273 273 GLY H H 1 0.767 0.113 . . . 927 GLY N . 927 GLY H 50458 1 219 . 1 1 274 274 ASN N N 15 . 1 1 274 274 ASN H H 1 0.697 0.143 . . . 928 ASN N . 928 ASN H 50458 1 220 . 1 1 275 275 MET N N 15 . 1 1 275 275 MET H H 1 0.828 0.099 . . . 929 MET N . 929 MET H 50458 1 221 . 1 1 276 276 TYR N N 15 . 1 1 276 276 TYR H H 1 0.919 0.194 . . . 930 TYR N . 930 TYR H 50458 1 222 . 1 1 277 277 GLU N N 15 . 1 1 277 277 GLU H H 1 0.658 0.067 . . . 931 GLU N . 931 GLU H 50458 1 223 . 1 1 278 278 LEU N N 15 . 1 1 278 278 LEU H H 1 0.190 0.029 . . . 932 LEU N . 932 LEU H 50458 1 224 . 1 1 279 279 LYS N N 15 . 1 1 279 279 LYS H H 1 0.717 0.144 . . . 933 LYS N . 933 LYS H 50458 1 225 . 1 1 280 280 HIS N N 15 . 1 1 280 280 HIS H H 1 0.835 0.066 . . . 934 HIS N . 934 HIS H 50458 1 226 . 1 1 281 281 ALA N N 15 . 1 1 281 281 ALA H H 1 0.913 0.162 . . . 935 ALA N . 935 ALA H 50458 1 227 . 1 1 284 284 ILE N N 15 . 1 1 284 284 ILE H H 1 0.633 0.129 . . . 938 ILE N . 938 ILE H 50458 1 228 . 1 1 285 285 SER N N 15 . 1 1 285 285 SER H H 1 1.083 0.534 . . . 939 SER N . 939 SER H 50458 1 229 . 1 1 286 286 LYS N N 15 . 1 1 286 286 LYS H H 1 0.202 0.157 . . . 940 LYS N . 940 LYS H 50458 1 230 . 1 1 287 287 LEU N N 15 . 1 1 287 287 LEU H H 1 1.081 0.244 . . . 941 LEU N . 941 LEU H 50458 1 231 . 1 1 289 289 LYS N N 15 . 1 1 289 289 LYS H H 1 0.602 0.032 . . . 943 LYS N . 943 LYS H 50458 1 232 . 1 1 291 291 LYS N N 15 . 1 1 291 291 LYS H H 1 0.713 0.081 . . . 945 LYS N . 945 LYS H 50458 1 233 . 1 1 292 292 HIS N N 15 . 1 1 292 292 HIS H H 1 0.837 0.219 . . . 946 HIS N . 946 HIS H 50458 1 234 . 1 1 293 293 SER N N 15 . 1 1 293 293 SER H H 1 1.060 0.140 . . . 947 SER N . 947 SER H 50458 1 235 . 1 1 294 294 VAL N N 15 . 1 1 294 294 VAL H H 1 0.468 0.167 . . . 948 VAL N . 948 VAL H 50458 1 236 . 1 1 295 295 LYS N N 15 . 1 1 295 295 LYS H H 1 0.681 0.123 . . . 949 LYS N . 949 LYS H 50458 1 237 . 1 1 296 296 GLY N N 15 . 1 1 296 296 GLY H H 1 0.769 0.153 . . . 950 GLY N . 950 GLY H 50458 1 238 . 1 1 297 297 LEU N N 15 . 1 1 297 297 LEU H H 1 0.824 0.110 . . . 951 LEU N . 951 LEU H 50458 1 239 . 1 1 298 298 GLY N N 15 . 1 1 298 298 GLY H H 1 0.771 0.156 . . . 952 GLY N . 952 GLY H 50458 1 240 . 1 1 299 299 LYS N N 15 . 1 1 299 299 LYS H H 1 0.836 0.071 . . . 953 LYS N . 953 LYS H 50458 1 241 . 1 1 300 300 THR N N 15 . 1 1 300 300 THR H H 1 0.678 0.041 . . . 954 THR N . 954 THR H 50458 1 242 . 1 1 301 301 THR N N 15 . 1 1 301 301 THR H H 1 0.949 0.123 . . . 955 THR N . 955 THR H 50458 1 243 . 1 1 303 303 ASP N N 15 . 1 1 303 303 ASP H H 1 0.523 0.097 . . . 957 ASP N . 957 ASP H 50458 1 244 . 1 1 305 305 SER N N 15 . 1 1 305 305 SER H H 1 0.707 0.032 . . . 959 SER N . 959 SER H 50458 1 245 . 1 1 306 306 ALA N N 15 . 1 1 306 306 ALA H H 1 0.856 0.045 . . . 960 ALA N . 960 ALA H 50458 1 246 . 1 1 307 307 ASN N N 15 . 1 1 307 307 ASN H H 1 0.579 0.026 . . . 961 ASN N . 961 ASN H 50458 1 247 . 1 1 308 308 ILE N N 15 . 1 1 308 308 ILE H H 1 0.614 0.040 . . . 962 ILE N . 962 ILE H 50458 1 248 . 1 1 309 309 SER N N 15 . 1 1 309 309 SER H H 1 0.343 0.015 . . . 963 SER N . 963 SER H 50458 1 249 . 1 1 310 310 LEU N N 15 . 1 1 310 310 LEU H H 1 0.679 0.075 . . . 964 LEU N . 964 LEU H 50458 1 250 . 1 1 311 311 ASP N N 15 . 1 1 311 311 ASP H H 1 0.438 0.093 . . . 965 ASP N . 965 ASP H 50458 1 251 . 1 1 312 312 GLY N N 15 . 1 1 312 312 GLY H H 1 0.621 0.050 . . . 966 GLY N . 966 GLY H 50458 1 252 . 1 1 313 313 VAL N N 15 . 1 1 313 313 VAL H H 1 0.525 0.030 . . . 967 VAL N . 967 VAL H 50458 1 253 . 1 1 314 314 ASP N N 15 . 1 1 314 314 ASP H H 1 0.807 0.082 . . . 968 ASP N . 968 ASP H 50458 1 254 . 1 1 315 315 VAL N N 15 . 1 1 315 315 VAL H H 1 0.768 0.072 . . . 969 VAL N . 969 VAL H 50458 1 255 . 1 1 317 317 LEU N N 15 . 1 1 317 317 LEU H H 1 0.236 0.048 . . . 971 LEU N . 971 LEU H 50458 1 256 . 1 1 318 318 GLY N N 15 . 1 1 318 318 GLY H H 1 0.853 0.106 . . . 972 GLY N . 972 GLY H 50458 1 257 . 1 1 320 320 GLY N N 15 . 1 1 320 320 GLY H H 1 0.755 0.084 . . . 974 GLY N . 974 GLY H 50458 1 258 . 1 1 321 321 ILE N N 15 . 1 1 321 321 ILE H H 1 0.874 0.115 . . . 975 ILE N . 975 ILE H 50458 1 259 . 1 1 322 322 SER N N 15 . 1 1 322 322 SER H H 1 0.819 0.090 . . . 976 SER N . 976 SER H 50458 1 260 . 1 1 323 323 SER N N 15 . 1 1 323 323 SER H H 1 0.734 0.066 . . . 977 SER N . 977 SER H 50458 1 261 . 1 1 324 324 GLY N N 15 . 1 1 324 324 GLY H H 1 0.528 0.054 . . . 978 GLY N . 978 GLY H 50458 1 262 . 1 1 325 325 VAL N N 15 . 1 1 325 325 VAL H H 1 0.546 0.041 . . . 979 VAL N . 979 VAL H 50458 1 263 . 1 1 327 327 ASP N N 15 . 1 1 327 327 ASP H H 1 0.267 0.155 . . . 981 ASP N . 981 ASP H 50458 1 264 . 1 1 328 328 THR N N 15 . 1 1 328 328 THR H H 1 0.322 0.028 . . . 982 THR N . 982 THR H 50458 1 265 . 1 1 329 329 SER N N 15 . 1 1 329 329 SER H H 1 0.692 0.101 . . . 983 SER N . 983 SER H 50458 1 266 . 1 1 330 330 LEU N N 15 . 1 1 330 330 LEU H H 1 0.574 0.106 . . . 984 LEU N . 984 LEU H 50458 1 267 . 1 1 331 331 LEU N N 15 . 1 1 331 331 LEU H H 1 0.556 0.204 . . . 985 LEU N . 985 LEU H 50458 1 268 . 1 1 332 332 TYR N N 15 . 1 1 332 332 TYR H H 1 0.780 0.133 . . . 986 TYR N . 986 TYR H 50458 1 269 . 1 1 333 333 ASN N N 15 . 1 1 333 333 ASN H H 1 0.447 0.240 . . . 987 ASN N . 987 ASN H 50458 1 270 . 1 1 334 334 GLU N N 15 . 1 1 334 334 GLU H H 1 0.745 0.104 . . . 988 GLU N . 988 GLU H 50458 1 271 . 1 1 336 336 ILE N N 15 . 1 1 336 336 ILE H H 1 0.805 0.096 . . . 990 ILE N . 990 ILE H 50458 1 272 . 1 1 337 337 VAL N N 15 . 1 1 337 337 VAL H H 1 1.024 0.119 . . . 991 VAL N . 991 VAL H 50458 1 273 . 1 1 338 338 TYR N N 15 . 1 1 338 338 TYR H H 1 0.881 0.078 . . . 992 TYR N . 992 TYR H 50458 1 274 . 1 1 339 339 ASP N N 15 . 1 1 339 339 ASP H H 1 1.131 0.138 . . . 993 ASP N . 993 ASP H 50458 1 275 . 1 1 340 340 ILE N N 15 . 1 1 340 340 ILE H H 1 0.570 0.096 . . . 994 ILE N . 994 ILE H 50458 1 276 . 1 1 341 341 ALA N N 15 . 1 1 341 341 ALA H H 1 0.704 0.103 . . . 995 ALA N . 995 ALA H 50458 1 277 . 1 1 342 342 GLN N N 15 . 1 1 342 342 GLN H H 1 0.923 0.161 . . . 996 GLN N . 996 GLN H 50458 1 278 . 1 1 343 343 VAL N N 15 . 1 1 343 343 VAL H H 1 0.641 0.116 . . . 997 VAL N . 997 VAL H 50458 1 279 . 1 1 344 344 ASN N N 15 . 1 1 344 344 ASN H H 1 0.811 0.119 . . . 998 ASN N . 998 ASN H 50458 1 280 . 1 1 345 345 LEU N N 15 . 1 1 345 345 LEU H H 1 0.805 0.242 . . . 999 LEU N . 999 LEU H 50458 1 281 . 1 1 346 346 LYS N N 15 . 1 1 346 346 LYS H H 1 0.934 0.155 . . . 1000 LYS N . 1000 LYS H 50458 1 282 . 1 1 347 347 TYR N N 15 . 1 1 347 347 TYR H H 1 0.908 0.112 . . . 1001 TYR N . 1001 TYR H 50458 1 283 . 1 1 348 348 LEU N N 15 . 1 1 348 348 LEU H H 1 0.665 0.183 . . . 1002 LEU N . 1002 LEU H 50458 1 284 . 1 1 349 349 LEU N N 15 . 1 1 349 349 LEU H H 1 0.847 0.160 . . . 1003 LEU N . 1003 LEU H 50458 1 285 . 1 1 350 350 LYS N N 15 . 1 1 350 350 LYS H H 1 0.807 0.128 . . . 1004 LYS N . 1004 LYS H 50458 1 286 . 1 1 351 351 LEU N N 15 . 1 1 351 351 LEU H H 1 0.920 0.075 . . . 1005 LEU N . 1005 LEU H 50458 1 287 . 1 1 352 352 LYS N N 15 . 1 1 352 352 LYS H H 1 0.660 0.080 . . . 1006 LYS N . 1006 LYS H 50458 1 288 . 1 1 353 353 PHE N N 15 . 1 1 353 353 PHE H H 1 0.838 0.170 . . . 1007 PHE N . 1007 PHE H 50458 1 289 . 1 1 354 354 ASN N N 15 . 1 1 354 354 ASN H H 1 1.009 0.074 . . . 1008 ASN N . 1008 ASN H 50458 1 290 . 1 1 355 355 PHE N N 15 . 1 1 355 355 PHE H H 1 0.463 0.054 . . . 1009 PHE N . 1009 PHE H 50458 1 291 . 1 1 356 356 LYS N N 15 . 1 1 356 356 LYS H H 1 0.388 0.035 . . . 1010 LYS N . 1010 LYS H 50458 1 292 . 1 1 357 357 THR N N 15 . 1 1 357 357 THR H H 1 0.297 0.026 . . . 1011 THR N . 1011 THR H 50458 1 293 . 1 1 358 358 SER N N 15 . 1 1 358 358 SER H H 1 0.215 0.015 . . . 1012 SER N . 1012 SER H 50458 1 294 . 1 1 359 359 LEU N N 15 . 1 1 359 359 LEU H H 1 -0.027 0.004 . . . 1013 LEU N . 1013 LEU H 50458 1 295 . 1 1 360 360 TRP N N 15 . 1 1 360 360 TRP H H 1 -0.183 0.002 . . . 1014 TRP N . 1014 TRP H 50458 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 50458 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name . _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 800 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details ; The pulse sequences used are those described in: Lakomek et al. (2012), J. Biomol. NMR, 53, 209-21. ; _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 4 '2D 1H-15N TROSY-based 15N T1 measurement' 1 $sample_1 . 50458 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 VAL N N 15 1112 46 . . 657 VAL N 50458 1 2 . 1 1 4 4 ASN N N 15 1257 39 . . 658 ASN N 50458 1 3 . 1 1 6 6 GLY N N 15 984 142 . . 660 GLY N 50458 1 4 . 1 1 7 7 THR N N 15 1057 24 . . 661 THR N 50458 1 5 . 1 1 8 8 LYS N N 15 1500 89 . . 662 LYS N 50458 1 6 . 1 1 9 9 SER N N 15 1501 131 . . 663 SER N 50458 1 7 . 1 1 10 10 LYS N N 15 1169 172 . . 664 LYS N 50458 1 8 . 1 1 11 11 LEU N N 15 1403 99 . . 665 LEU N 50458 1 9 . 1 1 15 15 VAL N N 15 2187 277 . . 669 VAL N 50458 1 10 . 1 1 17 17 ASP N N 15 2838 326 . . 671 ASP N 50458 1 11 . 1 1 18 18 LEU N N 15 3115 394 . . 672 LEU N 50458 1 12 . 1 1 19 19 ILE N N 15 2497 307 . . 673 ILE N 50458 1 13 . 1 1 20 20 LYS N N 15 2152 894 . . 674 LYS N 50458 1 14 . 1 1 21 21 MET N N 15 3027 178 . . 675 MET N 50458 1 15 . 1 1 23 23 PHE N N 15 3123 893 . . 677 PHE N 50458 1 16 . 1 1 24 24 ASP N N 15 2732 332 . . 678 ASP N 50458 1 17 . 1 1 25 25 VAL N N 15 2140 231 . . 679 VAL N 50458 1 18 . 1 1 26 26 GLU N N 15 2649 367 . . 680 GLU N 50458 1 19 . 1 1 27 27 SER N N 15 3284 662 . . 681 SER N 50458 1 20 . 1 1 28 28 MET N N 15 1485 114 . . 682 MET N 50458 1 21 . 1 1 29 29 LYS N N 15 2754 89 . . 683 LYS N 50458 1 22 . 1 1 30 30 LYS N N 15 3005 150 . . 684 LYS N 50458 1 23 . 1 1 31 31 ALA N N 15 2658 219 . . 685 ALA N 50458 1 24 . 1 1 32 32 MET N N 15 2099 691 . . 686 MET N 50458 1 25 . 1 1 33 33 VAL N N 15 1736 796 . . 687 VAL N 50458 1 26 . 1 1 34 34 GLU N N 15 3090 224 . . 688 GLU N 50458 1 27 . 1 1 35 35 TYR N N 15 2173 329 . . 689 TYR N 50458 1 28 . 1 1 39 39 LEU N N 15 3357 270 . . 693 LEU N 50458 1 29 . 1 1 40 40 GLN N N 15 3337 314 . . 694 GLN N 50458 1 30 . 1 1 41 41 LYS N N 15 3275 470 . . 695 LYS N 50458 1 31 . 1 1 42 42 MET N N 15 2926 295 . . 696 MET N 50458 1 32 . 1 1 44 44 LEU N N 15 2404 120 . . 698 LEU N 50458 1 33 . 1 1 48 48 SER N N 15 2019 263 . . 702 SER N 50458 1 34 . 1 1 50 50 ARG N N 15 2489 626 . . 704 ARG N 50458 1 35 . 1 1 51 51 GLN N N 15 2381 351 . . 705 GLN N 50458 1 36 . 1 1 52 52 ILE N N 15 2823 219 . . 706 ILE N 50458 1 37 . 1 1 54 54 ALA N N 15 3028 506 . . 708 ALA N 50458 1 38 . 1 1 55 55 ALA N N 15 3303 169 . . 709 ALA N 50458 1 39 . 1 1 56 56 TYR N N 15 1458 370 . . 710 TYR N 50458 1 40 . 1 1 60 60 SER N N 15 2838 709 . . 714 SER N 50458 1 41 . 1 1 61 61 GLU N N 15 2327 288 . . 715 GLU N 50458 1 42 . 1 1 62 62 VAL N N 15 2475 623 . . 716 VAL N 50458 1 43 . 1 1 63 63 GLN N N 15 2335 156 . . 717 GLN N 50458 1 44 . 1 1 64 64 GLN N N 15 2550 68 . . 718 GLN N 50458 1 45 . 1 1 65 65 ALA N N 15 2736 199 . . 719 ALA N 50458 1 46 . 1 1 66 66 VAL N N 15 2789 214 . . 720 VAL N 50458 1 47 . 1 1 67 67 SER N N 15 2753 271 . . 721 SER N 50458 1 48 . 1 1 68 68 GLN N N 15 2845 154 . . 722 GLN N 50458 1 49 . 1 1 69 69 GLY N N 15 1986 84 . . 723 GLY N 50458 1 50 . 1 1 70 70 SER N N 15 1462 35 . . 724 SER N 50458 1 51 . 1 1 71 71 SER N N 15 1509 47 . . 725 SER N 50458 1 52 . 1 1 72 72 ASP N N 15 1952 112 . . 726 ASP N 50458 1 53 . 1 1 73 73 SER N N 15 3034 241 . . 727 SER N 50458 1 54 . 1 1 74 74 GLN N N 15 2007 50 . . 728 GLN N 50458 1 55 . 1 1 75 75 ILE N N 15 2320 370 . . 729 ILE N 50458 1 56 . 1 1 76 76 LEU N N 15 3216 265 . . 730 LEU N 50458 1 57 . 1 1 77 77 ASP N N 15 2817 135 . . 731 ASP N 50458 1 58 . 1 1 78 78 LEU N N 15 3121 284 . . 732 LEU N 50458 1 59 . 1 1 79 79 SER N N 15 2790 823 . . 733 SER N 50458 1 60 . 1 1 80 80 ASN N N 15 3192 163 . . 734 ASN N 50458 1 61 . 1 1 81 81 ARG N N 15 2164 273 . . 735 ARG N 50458 1 62 . 1 1 82 82 PHE N N 15 2734 184 . . 736 PHE N 50458 1 63 . 1 1 83 83 TYR N N 15 3163 240 . . 737 TYR N 50458 1 64 . 1 1 84 84 THR N N 15 3146 295 . . 738 THR N 50458 1 65 . 1 1 86 86 ILE N N 15 2764 316 . . 740 ILE N 50458 1 66 . 1 1 89 89 ASP N N 15 2420 273 . . 743 ASP N 50458 1 67 . 1 1 90 90 PHE N N 15 1834 121 . . 744 PHE N 50458 1 68 . 1 1 91 91 GLY N N 15 1919 37 . . 745 GLY N 50458 1 69 . 1 1 93 93 LYS N N 15 2097 72 . . 747 LYS N 50458 1 70 . 1 1 94 94 LYS N N 15 2170 119 . . 748 LYS N 50458 1 71 . 1 1 97 97 LEU N N 15 2784 138 . . 751 LEU N 50458 1 72 . 1 1 99 99 ASN N N 15 2293 159 . . 753 ASN N 50458 1 73 . 1 1 100 100 ASN N N 15 2650 128 . . 754 ASN N 50458 1 74 . 1 1 102 102 ASP N N 15 2414 262 . . 756 ASP N 50458 1 75 . 1 1 104 104 VAL N N 15 1643 71 . . 758 VAL N 50458 1 76 . 1 1 106 106 ALA N N 15 2678 400 . . 760 ALA N 50458 1 77 . 1 1 107 107 LYS N N 15 3085 469 . . 761 LYS N 50458 1 78 . 1 1 109 109 GLU N N 15 2883 651 . . 763 GLU N 50458 1 79 . 1 1 110 110 MET N N 15 2226 249 . . 764 MET N 50458 1 80 . 1 1 111 111 LEU N N 15 1425 50 . . 765 LEU N 50458 1 81 . 1 1 112 112 ASP N N 15 2487 249 . . 766 ASP N 50458 1 82 . 1 1 113 113 ASN N N 15 2751 250 . . 767 ASN N 50458 1 83 . 1 1 115 115 LEU N N 15 2561 210 . . 769 LEU N 50458 1 84 . 1 1 118 118 GLU N N 15 1775 563 . . 772 GLU N 50458 1 85 . 1 1 120 120 ALA N N 15 2904 309 . . 774 ALA N 50458 1 86 . 1 1 122 122 SER N N 15 1009 126 . . 776 SER N 50458 1 87 . 1 1 123 123 LEU N N 15 1106 43 . . 777 LEU N 50458 1 88 . 1 1 124 124 LEU N N 15 1854 502 . . 778 LEU N 50458 1 89 . 1 1 125 125 ARG N N 15 2249 157 . . 779 ARG N 50458 1 90 . 1 1 126 126 GLY N N 15 1719 191 . . 780 GLY N 50458 1 91 . 1 1 127 127 GLY N N 15 1078 50 . . 781 GLY N 50458 1 92 . 1 1 128 128 SER N N 15 1299 62 . . 782 SER N 50458 1 93 . 1 1 129 129 ASP N N 15 1218 103 . . 783 ASP N 50458 1 94 . 1 1 130 130 ASP N N 15 1298 25 . . 784 ASP N 50458 1 95 . 1 1 131 131 SER N N 15 1632 341 . . 785 SER N 50458 1 96 . 1 1 132 132 SER N N 15 1551 59 . . 786 SER N 50458 1 97 . 1 1 133 133 LYS N N 15 1772 85 . . 787 LYS N 50458 1 98 . 1 1 134 134 ASP N N 15 2778 210 . . 788 ASP N 50458 1 99 . 1 1 136 136 ILE N N 15 2745 573 . . 790 ILE N 50458 1 100 . 1 1 137 137 ASP N N 15 2984 392 . . 791 ASP N 50458 1 101 . 1 1 138 138 VAL N N 15 2846 275 . . 792 VAL N 50458 1 102 . 1 1 139 139 ASN N N 15 3328 289 . . 793 ASN N 50458 1 103 . 1 1 140 140 TYR N N 15 2692 496 . . 794 TYR N 50458 1 104 . 1 1 143 143 LEU N N 15 1367 344 . . 797 LEU N 50458 1 105 . 1 1 144 144 LYS N N 15 2983 503 . . 798 LYS N 50458 1 106 . 1 1 145 145 THR N N 15 2795 334 . . 799 THR N 50458 1 107 . 1 1 147 147 ILE N N 15 1639 788 . . 801 ILE N 50458 1 108 . 1 1 148 148 LYS N N 15 3052 420 . . 802 LYS N 50458 1 109 . 1 1 149 149 VAL N N 15 3421 353 . . 803 VAL N 50458 1 110 . 1 1 150 150 VAL N N 15 1991 489 . . 804 VAL N 50458 1 111 . 1 1 151 151 ASP N N 15 2925 279 . . 805 ASP N 50458 1 112 . 1 1 152 152 ARG N N 15 2788 375 . . 806 ARG N 50458 1 113 . 1 1 153 153 ASP N N 15 2714 81 . . 807 ASP N 50458 1 114 . 1 1 154 154 SER N N 15 2639 101 . . 808 SER N 50458 1 115 . 1 1 155 155 GLU N N 15 2880 326 . . 809 GLU N 50458 1 116 . 1 1 156 156 GLU N N 15 2304 297 . . 810 GLU N 50458 1 117 . 1 1 157 157 ALA N N 15 3152 198 . . 811 ALA N 50458 1 118 . 1 1 158 158 GLU N N 15 2934 139 . . 812 GLU N 50458 1 119 . 1 1 159 159 ILE N N 15 2904 133 . . 813 ILE N 50458 1 120 . 1 1 160 160 ILE N N 15 3341 202 . . 814 ILE N 50458 1 121 . 1 1 161 161 ARG N N 15 2939 225 . . 815 ARG N 50458 1 122 . 1 1 162 162 LYS N N 15 3300 155 . . 816 LYS N 50458 1 123 . 1 1 163 163 TYR N N 15 2236 112 . . 817 TYR N 50458 1 124 . 1 1 164 164 VAL N N 15 3078 529 . . 818 VAL N 50458 1 125 . 1 1 165 165 LYS N N 15 2168 425 . . 819 LYS N 50458 1 126 . 1 1 166 166 ASN N N 15 3353 787 . . 820 ASN N 50458 1 127 . 1 1 167 167 THR N N 15 2705 293 . . 821 THR N 50458 1 128 . 1 1 174 174 ALA N N 15 1141 163 . . 828 ALA N 50458 1 129 . 1 1 175 175 TYR N N 15 2561 145 . . 829 TYR N 50458 1 130 . 1 1 178 178 GLU N N 15 2375 230 . . 832 GLU N 50458 1 131 . 1 1 179 179 VAL N N 15 2651 285 . . 833 VAL N 50458 1 132 . 1 1 180 180 ILE N N 15 2285 266 . . 834 ILE N 50458 1 133 . 1 1 181 181 ASP N N 15 2802 521 . . 835 ASP N 50458 1 134 . 1 1 182 182 ILE N N 15 2736 108 . . 836 ILE N 50458 1 135 . 1 1 183 183 PHE N N 15 3150 397 . . 837 PHE N 50458 1 136 . 1 1 184 184 LYS N N 15 3334 881 . . 838 LYS N 50458 1 137 . 1 1 192 192 GLN N N 15 2469 378 . . 846 GLN N 50458 1 138 . 1 1 193 193 ARG N N 15 2936 514 . . 847 ARG N 50458 1 139 . 1 1 194 194 TYR N N 15 2476 408 . . 848 TYR N 50458 1 140 . 1 1 197 197 PHE N N 15 2446 532 . . 851 PHE N 50458 1 141 . 1 1 198 198 LYS N N 15 2597 413 . . 852 LYS N 50458 1 142 . 1 1 199 199 GLN N N 15 2810 665 . . 853 GLN N 50458 1 143 . 1 1 201 201 HIS N N 15 2920 321 . . 855 HIS N 50458 1 144 . 1 1 202 202 ASN N N 15 3319 383 . . 856 ASN N 50458 1 145 . 1 1 203 203 ARG N N 15 2989 196 . . 857 ARG N 50458 1 146 . 1 1 204 204 ARG N N 15 2141 217 . . 858 ARG N 50458 1 147 . 1 1 205 205 LEU N N 15 2651 401 . . 859 LEU N 50458 1 148 . 1 1 206 206 LEU N N 15 3190 477 . . 860 LEU N 50458 1 149 . 1 1 211 211 ARG N N 15 2188 208 . . 865 ARG N 50458 1 150 . 1 1 212 212 THR N N 15 2752 589 . . 866 THR N 50458 1 151 . 1 1 214 214 ASN N N 15 2229 183 . . 868 ASN N 50458 1 152 . 1 1 215 215 PHE N N 15 2842 499 . . 869 PHE N 50458 1 153 . 1 1 216 216 ALA N N 15 2371 616 . . 870 ALA N 50458 1 154 . 1 1 217 217 GLY N N 15 2013 760 . . 871 GLY N 50458 1 155 . 1 1 223 223 LEU N N 15 1806 728 . . 877 LEU N 50458 1 156 . 1 1 226 226 ALA N N 15 1106 242 . . 880 ALA N 50458 1 157 . 1 1 229 229 GLU N N 15 2043 451 . . 883 GLU N 50458 1 158 . 1 1 230 230 ALA N N 15 2569 499 . . 884 ALA N 50458 1 159 . 1 1 234 234 GLY N N 15 1322 140 . . 888 GLY N 50458 1 160 . 1 1 239 239 LYS N N 15 1891 818 . . 893 LYS N 50458 1 161 . 1 1 240 240 GLY N N 15 663 129 . . 894 GLY N 50458 1 162 . 1 1 247 247 VAL N N 15 3435 874 . . 901 VAL N 50458 1 163 . 1 1 248 248 SER N N 15 2123 531 . . 902 SER N 50458 1 164 . 1 1 250 250 SER N N 15 3489 903 . . 904 SER N 50458 1 165 . 1 1 251 251 ALA N N 15 2987 325 . . 905 ALA N 50458 1 166 . 1 1 254 254 CYS N N 15 3148 200 . . 908 CYS N 50458 1 167 . 1 1 255 255 HIS N N 15 1714 404 . . 909 HIS N 50458 1 168 . 1 1 256 256 THR N N 15 3098 289 . . 910 THR N 50458 1 169 . 1 1 257 257 SER N N 15 2144 187 . . 911 SER N 50458 1 170 . 1 1 258 258 GLN N N 15 2751 330 . . 912 GLN N 50458 1 171 . 1 1 259 259 GLY N N 15 2870 598 . . 913 GLY N 50458 1 172 . 1 1 260 260 ASP N N 15 2684 72 . . 914 ASP N 50458 1 173 . 1 1 262 262 ILE N N 15 2751 108 . . 916 ILE N 50458 1 174 . 1 1 263 263 GLY N N 15 2408 305 . . 917 GLY N 50458 1 175 . 1 1 265 265 ILE N N 15 2350 174 . . 919 ILE N 50458 1 176 . 1 1 269 269 GLU N N 15 2164 408 . . 923 GLU N 50458 1 177 . 1 1 270 270 VAL N N 15 2761 560 . . 924 VAL N 50458 1 178 . 1 1 271 271 ALA N N 15 2931 766 . . 925 ALA N 50458 1 179 . 1 1 272 272 LEU N N 15 2516 750 . . 926 LEU N 50458 1 180 . 1 1 273 273 GLY N N 15 2155 501 . . 927 GLY N 50458 1 181 . 1 1 274 274 ASN N N 15 3204 745 . . 928 ASN N 50458 1 182 . 1 1 275 275 MET N N 15 2399 189 . . 929 MET N 50458 1 183 . 1 1 277 277 GLU N N 15 2965 277 . . 931 GLU N 50458 1 184 . 1 1 278 278 LEU N N 15 1395 62 . . 932 LEU N 50458 1 185 . 1 1 280 280 HIS N N 15 2538 166 . . 934 HIS N 50458 1 186 . 1 1 281 281 ALA N N 15 2750 111 . . 935 ALA N 50458 1 187 . 1 1 284 284 ILE N N 15 1312 219 . . 938 ILE N 50458 1 188 . 1 1 287 287 LEU N N 15 3035 827 . . 941 LEU N 50458 1 189 . 1 1 289 289 LYS N N 15 2353 38 . . 943 LYS N 50458 1 190 . 1 1 291 291 LYS N N 15 2340 397 . . 945 LYS N 50458 1 191 . 1 1 292 292 HIS N N 15 1647 762 . . 946 HIS N 50458 1 192 . 1 1 293 293 SER N N 15 3123 398 . . 947 SER N 50458 1 193 . 1 1 297 297 LEU N N 15 2643 604 . . 951 LEU N 50458 1 194 . 1 1 299 299 LYS N N 15 3027 284 . . 953 LYS N 50458 1 195 . 1 1 300 300 THR N N 15 3079 162 . . 954 THR N 50458 1 196 . 1 1 301 301 THR N N 15 2697 317 . . 955 THR N 50458 1 197 . 1 1 303 303 ASP N N 15 1431 218 . . 957 ASP N 50458 1 198 . 1 1 305 305 SER N N 15 2898 145 . . 959 SER N 50458 1 199 . 1 1 306 306 ALA N N 15 3198 208 . . 960 ALA N 50458 1 200 . 1 1 307 307 ASN N N 15 2424 160 . . 961 ASN N 50458 1 201 . 1 1 308 308 ILE N N 15 2956 219 . . 962 ILE N 50458 1 202 . 1 1 309 309 SER N N 15 1808 44 . . 963 SER N 50458 1 203 . 1 1 310 310 LEU N N 15 2495 228 . . 964 LEU N 50458 1 204 . 1 1 311 311 ASP N N 15 2663 684 . . 965 ASP N 50458 1 205 . 1 1 312 312 GLY N N 15 2474 435 . . 966 GLY N 50458 1 206 . 1 1 313 313 VAL N N 15 2611 71 . . 967 VAL N 50458 1 207 . 1 1 314 314 ASP N N 15 3304 234 . . 968 ASP N 50458 1 208 . 1 1 315 315 VAL N N 15 3156 374 . . 969 VAL N 50458 1 209 . 1 1 317 317 LEU N N 15 1584 54 . . 971 LEU N 50458 1 210 . 1 1 318 318 GLY N N 15 2768 258 . . 972 GLY N 50458 1 211 . 1 1 321 321 ILE N N 15 2344 227 . . 975 ILE N 50458 1 212 . 1 1 322 322 SER N N 15 2995 77 . . 976 SER N 50458 1 213 . 1 1 323 323 SER N N 15 1947 150 . . 977 SER N 50458 1 214 . 1 1 324 324 GLY N N 15 2247 247 . . 978 GLY N 50458 1 215 . 1 1 325 325 VAL N N 15 3035 171 . . 979 VAL N 50458 1 216 . 1 1 328 328 THR N N 15 2838 119 . . 982 THR N 50458 1 217 . 1 1 329 329 SER N N 15 2144 191 . . 983 SER N 50458 1 218 . 1 1 330 330 LEU N N 15 2200 673 . . 984 LEU N 50458 1 219 . 1 1 332 332 TYR N N 15 2797 730 . . 986 TYR N 50458 1 220 . 1 1 334 334 GLU N N 15 3224 753 . . 988 GLU N 50458 1 221 . 1 1 336 336 ILE N N 15 3176 422 . . 990 ILE N 50458 1 222 . 1 1 338 338 TYR N N 15 2838 458 . . 992 TYR N 50458 1 223 . 1 1 339 339 ASP N N 15 2708 159 . . 993 ASP N 50458 1 224 . 1 1 340 340 ILE N N 15 2712 750 . . 994 ILE N 50458 1 225 . 1 1 341 341 ALA N N 15 2429 663 . . 995 ALA N 50458 1 226 . 1 1 342 342 GLN N N 15 1741 234 . . 996 GLN N 50458 1 227 . 1 1 344 344 ASN N N 15 2419 507 . . 998 ASN N 50458 1 228 . 1 1 349 349 LEU N N 15 1573 247 . . 1003 LEU N 50458 1 229 . 1 1 350 350 LYS N N 15 2810 530 . . 1004 LYS N 50458 1 230 . 1 1 352 352 LYS N N 15 3291 242 . . 1006 LYS N 50458 1 231 . 1 1 353 353 PHE N N 15 2896 606 . . 1007 PHE N 50458 1 232 . 1 1 354 354 ASN N N 15 3308 528 . . 1008 ASN N 50458 1 233 . 1 1 355 355 PHE N N 15 2134 102 . . 1009 PHE N 50458 1 234 . 1 1 356 356 LYS N N 15 1599 81 . . 1010 LYS N 50458 1 235 . 1 1 357 357 THR N N 15 1158 45 . . 1011 THR N 50458 1 236 . 1 1 358 358 SER N N 15 827 12 . . 1012 SER N 50458 1 237 . 1 1 359 359 LEU N N 15 830 16 . . 1013 LEU N 50458 1 238 . 1 1 360 360 TRP N N 15 898 4 . . 1014 TRP N 50458 1 stop_ save_ ########################################### # Heteronuclear T1rho relaxation values # ########################################### save_heteronuclear_T1rho_list_1 _Heteronucl_T1rho_list.Sf_category heteronucl_T1rho_relaxation _Heteronucl_T1rho_list.Sf_framecode heteronuclear_T1rho_list_1 _Heteronucl_T1rho_list.Entry_ID 50458 _Heteronucl_T1rho_list.ID 1 _Heteronucl_T1rho_list.Name . _Heteronucl_T1rho_list.Sample_condition_list_ID 1 _Heteronucl_T1rho_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1rho_list.Spectrometer_frequency_1H 800 _Heteronucl_T1rho_list.Temp_calibration_method na _Heteronucl_T1rho_list.Temp_control_method na _Heteronucl_T1rho_list.T1rho_coherence_type Nz _Heteronucl_T1rho_list.T1rho_val_units ms _Heteronucl_T1rho_list.Rex_units ms _Heteronucl_T1rho_list.Details ; The pulse sequences used are those described in: Lakomek et al. (2012), J. Biomol. NMR, 53, 209-21. The B1 field strength and offset for the T1rho experiments were 1.56 KHz and 117.074 ppm respectively. The T1rho values given here are all corrected for 15N offset using equation (1) of Lakomek et al. ; _Heteronucl_T1rho_list.Text_data_format . _Heteronucl_T1rho_list.Text_data . loop_ _Heteronucl_T1rho_experiment.Experiment_ID _Heteronucl_T1rho_experiment.Experiment_name _Heteronucl_T1rho_experiment.Sample_ID _Heteronucl_T1rho_experiment.Sample_label _Heteronucl_T1rho_experiment.Sample_state _Heteronucl_T1rho_experiment.Entry_ID _Heteronucl_T1rho_experiment.Heteronucl_T1rho_list_ID 5 '2D 1H-15N TROSY-based 15N T1rho measurement' 1 $sample_1 . 50458 1 stop_ loop_ _T1rho.ID _T1rho.Assembly_atom_ID _T1rho.Entity_assembly_ID _T1rho.Entity_ID _T1rho.Comp_index_ID _T1rho.Seq_ID _T1rho.Comp_ID _T1rho.Atom_ID _T1rho.Atom_type _T1rho.Atom_isotope_number _T1rho.T1rho_val _T1rho.T1rho_val_err _T1rho.Rex_val _T1rho.Rex_val_err _T1rho.Resonance_ID _T1rho.Auth_entity_assembly_ID _T1rho.Auth_seq_ID _T1rho.Auth_comp_ID _T1rho.Auth_atom_ID _T1rho.Entry_ID _T1rho.Heteronucl_T1rho_list_ID 1 . 1 1 3 3 VAL N N 15 142.17 3.75 . . . . 657 VAL N 50458 1 2 . 1 1 4 4 ASN N N 15 66.89 4.10 . . . . 658 ASN N 50458 1 3 . 1 1 6 6 GLY N N 15 57.34 2.06 . . . . 660 GLY N 50458 1 4 . 1 1 7 7 THR N N 15 55.88 1.59 . . . . 661 THR N 50458 1 5 . 1 1 8 8 LYS N N 15 38.94 0.73 . . . . 662 LYS N 50458 1 6 . 1 1 9 9 SER N N 15 35.60 2.49 . . . . 663 SER N 50458 1 7 . 1 1 10 10 LYS N N 15 24.95 2.37 . . . . 664 LYS N 50458 1 8 . 1 1 11 11 LEU N N 15 55.33 2.93 . . . . 665 LEU N 50458 1 9 . 1 1 15 15 VAL N N 15 24.28 0.86 . . . . 669 VAL N 50458 1 10 . 1 1 17 17 ASP N N 15 20.11 0.67 . . . . 671 ASP N 50458 1 11 . 1 1 18 18 LEU N N 15 17.59 1.19 . . . . 672 LEU N 50458 1 12 . 1 1 19 19 ILE N N 15 21.39 0.56 . . . . 673 ILE N 50458 1 13 . 1 1 20 20 LYS N N 15 18.99 0.89 . . . . 674 LYS N 50458 1 14 . 1 1 21 21 MET N N 15 21.61 0.29 . . . . 675 MET N 50458 1 15 . 1 1 23 23 PHE N N 15 19.95 3.67 . . . . 677 PHE N 50458 1 16 . 1 1 24 24 ASP N N 15 26.86 0.52 . . . . 678 ASP N 50458 1 17 . 1 1 25 25 VAL N N 15 26.99 0.94 . . . . 679 VAL N 50458 1 18 . 1 1 26 26 GLU N N 15 18.24 1.46 . . . . 680 GLU N 50458 1 19 . 1 1 27 27 SER N N 15 21.21 0.99 . . . . 681 SER N 50458 1 20 . 1 1 28 28 MET N N 15 19.40 0.81 . . . . 682 MET N 50458 1 21 . 1 1 29 29 LYS N N 15 21.73 1.18 . . . . 683 LYS N 50458 1 22 . 1 1 30 30 LYS N N 15 23.68 0.56 . . . . 684 LYS N 50458 1 23 . 1 1 31 31 ALA N N 15 19.30 0.35 . . . . 685 ALA N 50458 1 24 . 1 1 32 32 MET N N 15 31.55 2.79 . . . . 686 MET N 50458 1 25 . 1 1 33 33 VAL N N 15 22.20 1.05 . . . . 687 VAL N 50458 1 26 . 1 1 34 34 GLU N N 15 18.60 1.01 . . . . 688 GLU N 50458 1 27 . 1 1 35 35 TYR N N 15 18.77 0.71 . . . . 689 TYR N 50458 1 28 . 1 1 39 39 LEU N N 15 22.46 0.40 . . . . 693 LEU N 50458 1 29 . 1 1 40 40 GLN N N 15 20.78 1.01 . . . . 694 GLN N 50458 1 30 . 1 1 41 41 LYS N N 15 29.48 1.27 . . . . 695 LYS N 50458 1 31 . 1 1 42 42 MET N N 15 21.21 0.92 . . . . 696 MET N 50458 1 32 . 1 1 44 44 LEU N N 15 24.64 1.98 . . . . 698 LEU N 50458 1 33 . 1 1 48 48 SER N N 15 19.24 1.06 . . . . 702 SER N 50458 1 34 . 1 1 50 50 ARG N N 15 23.89 1.10 . . . . 704 ARG N 50458 1 35 . 1 1 51 51 GLN N N 15 17.50 0.56 . . . . 705 GLN N 50458 1 36 . 1 1 52 52 ILE N N 15 23.27 0.70 . . . . 706 ILE N 50458 1 37 . 1 1 54 54 ALA N N 15 22.18 1.42 . . . . 708 ALA N 50458 1 38 . 1 1 55 55 ALA N N 15 16.82 0.48 . . . . 709 ALA N 50458 1 39 . 1 1 56 56 TYR N N 15 19.59 2.70 . . . . 710 TYR N 50458 1 40 . 1 1 60 60 SER N N 15 22.05 1.71 . . . . 714 SER N 50458 1 41 . 1 1 61 61 GLU N N 15 19.13 0.33 . . . . 715 GLU N 50458 1 42 . 1 1 62 62 VAL N N 15 20.65 1.13 . . . . 716 VAL N 50458 1 43 . 1 1 63 63 GLN N N 15 20.16 0.44 . . . . 717 GLN N 50458 1 44 . 1 1 64 64 GLN N N 15 17.78 6.01 . . . . 718 GLN N 50458 1 45 . 1 1 65 65 ALA N N 15 15.94 0.26 . . . . 719 ALA N 50458 1 46 . 1 1 66 66 VAL N N 15 21.65 0.54 . . . . 720 VAL N 50458 1 47 . 1 1 67 67 SER N N 15 24.91 0.56 . . . . 721 SER N 50458 1 48 . 1 1 68 68 GLN N N 15 23.54 0.48 . . . . 722 GLN N 50458 1 49 . 1 1 69 69 GLY N N 15 26.89 0.51 . . . . 723 GLY N 50458 1 50 . 1 1 70 70 SER N N 15 38.63 0.51 . . . . 724 SER N 50458 1 51 . 1 1 71 71 SER N N 15 36.87 0.69 . . . . 725 SER N 50458 1 52 . 1 1 72 72 ASP N N 15 25.39 1.57 . . . . 726 ASP N 50458 1 53 . 1 1 73 73 SER N N 15 23.57 0.26 . . . . 727 SER N 50458 1 54 . 1 1 74 74 GLN N N 15 23.31 0.59 . . . . 728 GLN N 50458 1 55 . 1 1 75 75 ILE N N 15 24.00 0.99 . . . . 729 ILE N 50458 1 56 . 1 1 76 76 LEU N N 15 19.80 0.56 . . . . 730 LEU N 50458 1 57 . 1 1 77 77 ASP N N 15 20.81 0.58 . . . . 731 ASP N 50458 1 58 . 1 1 78 78 LEU N N 15 22.10 0.91 . . . . 732 LEU N 50458 1 59 . 1 1 79 79 SER N N 15 25.19 1.06 . . . . 733 SER N 50458 1 60 . 1 1 80 80 ASN N N 15 20.69 0.95 . . . . 734 ASN N 50458 1 61 . 1 1 81 81 ARG N N 15 28.07 1.11 . . . . 735 ARG N 50458 1 62 . 1 1 82 82 PHE N N 15 20.74 1.01 . . . . 736 PHE N 50458 1 63 . 1 1 83 83 TYR N N 15 19.62 0.29 . . . . 737 TYR N 50458 1 64 . 1 1 84 84 THR N N 15 22.02 1.23 . . . . 738 THR N 50458 1 65 . 1 1 86 86 ILE N N 15 20.03 1.23 . . . . 740 ILE N 50458 1 66 . 1 1 89 89 ASP N N 15 20.54 1.76 . . . . 743 ASP N 50458 1 67 . 1 1 90 90 PHE N N 15 30.96 1.14 . . . . 744 PHE N 50458 1 68 . 1 1 91 91 GLY N N 15 25.87 0.40 . . . . 745 GLY N 50458 1 69 . 1 1 93 93 LYS N N 15 22.69 0.45 . . . . 747 LYS N 50458 1 70 . 1 1 94 94 LYS N N 15 29.07 0.51 . . . . 748 LYS N 50458 1 71 . 1 1 97 97 LEU N N 15 29.40 1.29 . . . . 751 LEU N 50458 1 72 . 1 1 99 99 ASN N N 15 27.36 0.99 . . . . 753 ASN N 50458 1 73 . 1 1 100 100 ASN N N 15 22.45 0.88 . . . . 754 ASN N 50458 1 74 . 1 1 102 102 ASP N N 15 21.85 0.96 . . . . 756 ASP N 50458 1 75 . 1 1 104 104 VAL N N 15 24.60 0.65 . . . . 758 VAL N 50458 1 76 . 1 1 106 106 ALA N N 15 19.31 0.83 . . . . 760 ALA N 50458 1 77 . 1 1 107 107 LYS N N 15 18.61 1.73 . . . . 761 LYS N 50458 1 78 . 1 1 109 109 GLU N N 15 19.73 1.10 . . . . 763 GLU N 50458 1 79 . 1 1 110 110 MET N N 15 20.29 0.88 . . . . 764 MET N 50458 1 80 . 1 1 111 111 LEU N N 15 38.21 2.59 . . . . 765 LEU N 50458 1 81 . 1 1 112 112 ASP N N 15 25.01 0.78 . . . . 766 ASP N 50458 1 82 . 1 1 113 113 ASN N N 15 19.82 1.32 . . . . 767 ASN N 50458 1 83 . 1 1 115 115 LEU N N 15 21.07 1.88 . . . . 769 LEU N 50458 1 84 . 1 1 118 118 GLU N N 15 16.14 1.13 . . . . 772 GLU N 50458 1 85 . 1 1 120 120 ALA N N 15 18.07 2.33 . . . . 774 ALA N 50458 1 86 . 1 1 122 122 SER N N 15 17.36 2.59 . . . . 776 SER N 50458 1 87 . 1 1 123 123 LEU N N 15 68.67 7.17 . . . . 777 LEU N 50458 1 88 . 1 1 124 124 LEU N N 15 22.83 4.55 . . . . 778 LEU N 50458 1 89 . 1 1 125 125 ARG N N 15 22.98 0.87 . . . . 779 ARG N 50458 1 90 . 1 1 126 126 GLY N N 15 31.35 1.17 . . . . 780 GLY N 50458 1 91 . 1 1 127 127 GLY N N 15 57.94 1.99 . . . . 781 GLY N 50458 1 92 . 1 1 128 128 SER N N 15 51.42 3.68 . . . . 782 SER N 50458 1 93 . 1 1 129 129 ASP N N 15 53.09 4.19 . . . . 783 ASP N 50458 1 94 . 1 1 130 130 ASP N N 15 45.87 1.25 . . . . 784 ASP N 50458 1 95 . 1 1 131 131 SER N N 15 28.89 3.70 . . . . 785 SER N 50458 1 96 . 1 1 132 132 SER N N 15 35.80 2.26 . . . . 786 SER N 50458 1 97 . 1 1 133 133 LYS N N 15 25.20 0.75 . . . . 787 LYS N 50458 1 98 . 1 1 134 134 ASP N N 15 24.21 2.31 . . . . 788 ASP N 50458 1 99 . 1 1 136 136 ILE N N 15 23.58 2.20 . . . . 790 ILE N 50458 1 100 . 1 1 137 137 ASP N N 15 24.20 2.48 . . . . 791 ASP N 50458 1 101 . 1 1 138 138 VAL N N 15 22.21 0.85 . . . . 792 VAL N 50458 1 102 . 1 1 139 139 ASN N N 15 22.95 0.95 . . . . 793 ASN N 50458 1 103 . 1 1 140 140 TYR N N 15 25.80 1.30 . . . . 794 TYR N 50458 1 104 . 1 1 143 143 LEU N N 15 25.61 2.70 . . . . 797 LEU N 50458 1 105 . 1 1 144 144 LYS N N 15 21.21 1.26 . . . . 798 LYS N 50458 1 106 . 1 1 145 145 THR N N 15 22.56 1.28 . . . . 799 THR N 50458 1 107 . 1 1 147 147 ILE N N 15 22.22 1.86 . . . . 801 ILE N 50458 1 108 . 1 1 148 148 LYS N N 15 22.67 1.33 . . . . 802 LYS N 50458 1 109 . 1 1 149 149 VAL N N 15 23.86 0.61 . . . . 803 VAL N 50458 1 110 . 1 1 150 150 VAL N N 15 20.99 2.50 . . . . 804 VAL N 50458 1 111 . 1 1 151 151 ASP N N 15 23.54 0.68 . . . . 805 ASP N 50458 1 112 . 1 1 152 152 ARG N N 15 23.59 1.30 . . . . 806 ARG N 50458 1 113 . 1 1 153 153 ASP N N 15 23.54 0.67 . . . . 807 ASP N 50458 1 114 . 1 1 154 154 SER N N 15 28.34 1.25 . . . . 808 SER N 50458 1 115 . 1 1 155 155 GLU N N 15 20.61 1.48 . . . . 809 GLU N 50458 1 116 . 1 1 156 156 GLU N N 15 23.43 0.50 . . . . 810 GLU N 50458 1 117 . 1 1 157 157 ALA N N 15 20.42 0.76 . . . . 811 ALA N 50458 1 118 . 1 1 158 158 GLU N N 15 20.64 0.35 . . . . 812 GLU N 50458 1 119 . 1 1 159 159 ILE N N 15 22.90 1.33 . . . . 813 ILE N 50458 1 120 . 1 1 160 160 ILE N N 15 19.19 0.67 . . . . 814 ILE N 50458 1 121 . 1 1 161 161 ARG N N 15 20.36 0.95 . . . . 815 ARG N 50458 1 122 . 1 1 162 162 LYS N N 15 23.13 1.23 . . . . 816 LYS N 50458 1 123 . 1 1 163 163 TYR N N 15 26.92 2.09 . . . . 817 TYR N 50458 1 124 . 1 1 164 164 VAL N N 15 18.61 0.72 . . . . 818 VAL N 50458 1 125 . 1 1 165 165 LYS N N 15 19.26 0.86 . . . . 819 LYS N 50458 1 126 . 1 1 166 166 ASN N N 15 19.36 1.35 . . . . 820 ASN N 50458 1 127 . 1 1 167 167 THR N N 15 17.30 0.63 . . . . 821 THR N 50458 1 128 . 1 1 174 174 ALA N N 15 31.28 2.21 . . . . 828 ALA N 50458 1 129 . 1 1 175 175 TYR N N 15 28.17 1.23 . . . . 829 TYR N 50458 1 130 . 1 1 178 178 GLU N N 15 22.70 1.11 . . . . 832 GLU N 50458 1 131 . 1 1 179 179 VAL N N 15 22.50 0.70 . . . . 833 VAL N 50458 1 132 . 1 1 180 180 ILE N N 15 19.88 5.18 . . . . 834 ILE N 50458 1 133 . 1 1 181 181 ASP N N 15 29.83 2.23 . . . . 835 ASP N 50458 1 134 . 1 1 182 182 ILE N N 15 23.71 0.93 . . . . 836 ILE N 50458 1 135 . 1 1 183 183 PHE N N 15 21.86 1.35 . . . . 837 PHE N 50458 1 136 . 1 1 184 184 LYS N N 15 20.62 1.61 . . . . 838 LYS N 50458 1 137 . 1 1 192 192 GLN N N 15 23.20 1.14 . . . . 846 GLN N 50458 1 138 . 1 1 193 193 ARG N N 15 16.78 1.57 . . . . 847 ARG N 50458 1 139 . 1 1 194 194 TYR N N 15 22.22 2.57 . . . . 848 TYR N 50458 1 140 . 1 1 197 197 PHE N N 15 22.25 1.15 . . . . 851 PHE N 50458 1 141 . 1 1 198 198 LYS N N 15 19.58 1.08 . . . . 852 LYS N 50458 1 142 . 1 1 199 199 GLN N N 15 26.82 0.65 . . . . 853 GLN N 50458 1 143 . 1 1 201 201 HIS N N 15 22.45 1.10 . . . . 855 HIS N 50458 1 144 . 1 1 202 202 ASN N N 15 24.31 0.95 . . . . 856 ASN N 50458 1 145 . 1 1 203 203 ARG N N 15 23.16 0.49 . . . . 857 ARG N 50458 1 146 . 1 1 204 204 ARG N N 15 26.70 1.30 . . . . 858 ARG N 50458 1 147 . 1 1 205 205 LEU N N 15 25.63 0.77 . . . . 859 LEU N 50458 1 148 . 1 1 206 206 LEU N N 15 24.80 1.75 . . . . 860 LEU N 50458 1 149 . 1 1 211 211 ARG N N 15 20.17 0.58 . . . . 865 ARG N 50458 1 150 . 1 1 212 212 THR N N 15 11.62 2.55 . . . . 866 THR N 50458 1 151 . 1 1 214 214 ASN N N 15 17.50 2.90 . . . . 868 ASN N 50458 1 152 . 1 1 215 215 PHE N N 15 20.60 2.06 . . . . 869 PHE N 50458 1 153 . 1 1 216 216 ALA N N 15 22.65 1.42 . . . . 870 ALA N 50458 1 154 . 1 1 223 223 LEU N N 15 32.82 4.05 . . . . 877 LEU N 50458 1 155 . 1 1 226 226 ALA N N 15 19.77 8.97 . . . . 880 ALA N 50458 1 156 . 1 1 229 229 GLU N N 15 14.35 1.71 . . . . 883 GLU N 50458 1 157 . 1 1 230 230 ALA N N 15 19.85 1.83 . . . . 884 ALA N 50458 1 158 . 1 1 234 234 GLY N N 15 48.84 3.23 . . . . 888 GLY N 50458 1 159 . 1 1 239 239 LYS N N 15 20.31 1.79 . . . . 893 LYS N 50458 1 160 . 1 1 240 240 GLY N N 15 24.61 0.80 . . . . 894 GLY N 50458 1 161 . 1 1 247 247 VAL N N 15 24.63 1.51 . . . . 901 VAL N 50458 1 162 . 1 1 248 248 SER N N 15 18.99 2.30 . . . . 902 SER N 50458 1 163 . 1 1 250 250 SER N N 15 23.67 3.21 . . . . 904 SER N 50458 1 164 . 1 1 251 251 ALA N N 15 17.02 1.55 . . . . 905 ALA N 50458 1 165 . 1 1 254 254 CYS N N 15 18.99 0.72 . . . . 908 CYS N 50458 1 166 . 1 1 255 255 HIS N N 15 18.72 2.76 . . . . 909 HIS N 50458 1 167 . 1 1 256 256 THR N N 15 25.49 1.91 . . . . 910 THR N 50458 1 168 . 1 1 257 257 SER N N 15 15.31 3.06 . . . . 911 SER N 50458 1 169 . 1 1 258 258 GLN N N 15 21.30 1.61 . . . . 912 GLN N 50458 1 170 . 1 1 259 259 GLY N N 15 19.30 2.83 . . . . 913 GLY N 50458 1 171 . 1 1 260 260 ASP N N 15 24.68 0.66 . . . . 914 ASP N 50458 1 172 . 1 1 262 262 ILE N N 15 20.55 1.04 . . . . 916 ILE N 50458 1 173 . 1 1 263 263 GLY N N 15 23.59 1.37 . . . . 917 GLY N 50458 1 174 . 1 1 265 265 ILE N N 15 27.98 2.02 . . . . 919 ILE N 50458 1 175 . 1 1 269 269 GLU N N 15 18.10 3.14 . . . . 923 GLU N 50458 1 176 . 1 1 270 270 VAL N N 15 24.07 2.09 . . . . 924 VAL N 50458 1 177 . 1 1 271 271 ALA N N 15 19.89 1.37 . . . . 925 ALA N 50458 1 178 . 1 1 272 272 LEU N N 15 18.60 4.47 . . . . 926 LEU N 50458 1 179 . 1 1 273 273 GLY N N 15 22.38 0.75 . . . . 927 GLY N 50458 1 180 . 1 1 274 274 ASN N N 15 27.55 3.63 . . . . 928 ASN N 50458 1 181 . 1 1 275 275 MET N N 15 21.79 1.15 . . . . 929 MET N 50458 1 182 . 1 1 277 277 GLU N N 15 23.41 1.05 . . . . 931 GLU N 50458 1 183 . 1 1 280 280 HIS N N 15 23.29 1.43 . . . . 934 HIS N 50458 1 184 . 1 1 281 281 ALA N N 15 26.15 2.39 . . . . 935 ALA N 50458 1 185 . 1 1 284 284 ILE N N 15 31.95 2.01 . . . . 938 ILE N 50458 1 186 . 1 1 287 287 LEU N N 15 18.95 1.13 . . . . 941 LEU N 50458 1 187 . 1 1 289 289 LYS N N 15 24.14 0.86 . . . . 943 LYS N 50458 1 188 . 1 1 291 291 LYS N N 15 18.97 1.61 . . . . 945 LYS N 50458 1 189 . 1 1 292 292 HIS N N 15 27.81 4.06 . . . . 946 HIS N 50458 1 190 . 1 1 293 293 SER N N 15 19.43 1.32 . . . . 947 SER N 50458 1 191 . 1 1 297 297 LEU N N 15 20.71 0.86 . . . . 951 LEU N 50458 1 192 . 1 1 299 299 LYS N N 15 22.36 1.00 . . . . 953 LYS N 50458 1 193 . 1 1 300 300 THR N N 15 20.26 0.49 . . . . 954 THR N 50458 1 194 . 1 1 301 301 THR N N 15 19.78 1.11 . . . . 955 THR N 50458 1 195 . 1 1 303 303 ASP N N 15 25.91 1.67 . . . . 957 ASP N 50458 1 196 . 1 1 305 305 SER N N 15 23.46 0.15 . . . . 959 SER N 50458 1 197 . 1 1 306 306 ALA N N 15 19.23 0.68 . . . . 960 ALA N 50458 1 198 . 1 1 307 307 ASN N N 15 24.45 0.54 . . . . 961 ASN N 50458 1 199 . 1 1 308 308 ILE N N 15 21.82 0.49 . . . . 962 ILE N 50458 1 200 . 1 1 309 309 SER N N 15 35.33 1.15 . . . . 963 SER N 50458 1 201 . 1 1 310 310 LEU N N 15 22.16 1.05 . . . . 964 LEU N 50458 1 202 . 1 1 311 311 ASP N N 15 24.50 4.71 . . . . 965 ASP N 50458 1 203 . 1 1 312 312 GLY N N 15 23.68 1.28 . . . . 966 GLY N 50458 1 204 . 1 1 313 313 VAL N N 15 22.07 0.45 . . . . 967 VAL N 50458 1 205 . 1 1 314 314 ASP N N 15 21.57 1.76 . . . . 968 ASP N 50458 1 206 . 1 1 315 315 VAL N N 15 21.87 0.62 . . . . 969 VAL N 50458 1 207 . 1 1 318 318 GLY N N 15 24.92 1.60 . . . . 972 GLY N 50458 1 208 . 1 1 321 321 ILE N N 15 21.82 0.98 . . . . 975 ILE N 50458 1 209 . 1 1 322 322 SER N N 15 22.23 1.68 . . . . 976 SER N 50458 1 210 . 1 1 323 323 SER N N 15 22.01 0.94 . . . . 977 SER N 50458 1 211 . 1 1 324 324 GLY N N 15 22.80 1.01 . . . . 978 GLY N 50458 1 212 . 1 1 325 325 VAL N N 15 20.72 0.76 . . . . 979 VAL N 50458 1 213 . 1 1 328 328 THR N N 15 29.91 0.86 . . . . 982 THR N 50458 1 214 . 1 1 329 329 SER N N 15 27.21 3.10 . . . . 983 SER N 50458 1 215 . 1 1 330 330 LEU N N 15 21.04 1.59 . . . . 984 LEU N 50458 1 216 . 1 1 332 332 TYR N N 15 25.25 1.91 . . . . 986 TYR N 50458 1 217 . 1 1 334 334 GLU N N 15 18.71 1.75 . . . . 988 GLU N 50458 1 218 . 1 1 336 336 ILE N N 15 20.66 1.07 . . . . 990 ILE N 50458 1 219 . 1 1 338 338 TYR N N 15 24.39 1.67 . . . . 992 TYR N 50458 1 220 . 1 1 339 339 ASP N N 15 20.50 2.38 . . . . 993 ASP N 50458 1 221 . 1 1 340 340 ILE N N 15 19.16 1.05 . . . . 994 ILE N 50458 1 222 . 1 1 341 341 ALA N N 15 19.73 1.81 . . . . 995 ALA N 50458 1 223 . 1 1 342 342 GLN N N 15 24.51 2.30 . . . . 996 GLN N 50458 1 224 . 1 1 344 344 ASN N N 15 17.75 1.42 . . . . 998 ASN N 50458 1 225 . 1 1 349 349 LEU N N 15 16.76 2.79 . . . . 1003 LEU N 50458 1 226 . 1 1 350 350 LYS N N 15 16.69 1.75 . . . . 1004 LYS N 50458 1 227 . 1 1 352 352 LYS N N 15 24.30 1.09 . . . . 1006 LYS N 50458 1 228 . 1 1 353 353 PHE N N 15 21.95 2.86 . . . . 1007 PHE N 50458 1 229 . 1 1 354 354 ASN N N 15 21.66 0.87 . . . . 1008 ASN N 50458 1 230 . 1 1 355 355 PHE N N 15 36.68 3.19 . . . . 1009 PHE N 50458 1 231 . 1 1 356 356 LYS N N 15 33.82 1.68 . . . . 1010 LYS N 50458 1 232 . 1 1 357 357 THR N N 15 61.47 1.55 . . . . 1011 THR N 50458 1 233 . 1 1 358 358 SER N N 15 124.00 4.55 . . . . 1012 SER N 50458 1 234 . 1 1 359 359 LEU N N 15 194.65 4.58 . . . . 1013 LEU N 50458 1 235 . 1 1 360 360 TRP N N 15 303.32 10.16 . . . . 1014 TRP N 50458 1 stop_ save_