data_50460 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain L765A mutant ; _BMRB_accession_number 50460 _BMRB_flat_file_name bmr50460.str _Entry_type original _Submission_date 2020-09-03 _Accession_date 2020-09-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain L765A mutant' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ogden Tom E.H. . 2 Yang Ji-Chun . . 3 Neuhaus David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T1rho_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 329 "15N chemical shifts" 329 "T1 relaxation values" 317 "T1rho relaxation values" 318 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50454 'human PARP-1 CAT domain HN, N, CA and CB assignments and backbone amide group 15N relaxation data' 50455 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to veliparib' 50456 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to olaparib' 50457 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to talazoparib' 50458 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to EB-47' 50459 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain L765F mutant' 50461 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain L713F mutant' stop_ _Original_release_date 2020-09-03 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _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 _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ogden Tom E.H. . 2 Yang Ji-Chun . . 3 Schimpl Marianne . . 4 Easton Laura E. . 5 Underwood Elizabeth . . 6 Rawlins Philip B. . 7 McCauley Michael M. . 8 Langelier Marie-France . . 9 Pascal John M. . 10 Embrey Kevin J. . 11 Neuhaus David . . stop_ _Journal_abbreviation BioRxiv _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name PARP-1_CAT_domain_L765A_mutant _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PARP-1_CAT_domain L765A mutant' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 360 _Mol_residue_sequence ; GTVNPGTKSKLPKPVQDLIK MIFDVESMKKAMVEYEIDLQ KMPLGKLSKRQIQAAYSILS EVQQAVSQGSSDSQILDLSN RFYTLIPHDFGMKKPPLLNN ADSVQAKAEMADNLLDIEVA YSLLRGGSDDSSKDPIDVNY EKLKTDIKVVDRDSEEAEII RKYVKNTHATTHNAYDLEVI DIFKIEREGECQRYKPFKQL HNRRLLWHGSRTTNFAGILS QGLRIAPPEAPVTGYMFGKG IYFADMVSKSANYCHTSQGD PIGLILLGEVALGNMYELKH ASHISKLPKGKHSVKGLGKT TPDPSANISLDGVDVPLGTG ISSGVNDTSLLYNEYIVYDI AQVNLKYLLKLKFNFKTSLW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 655 GLY 2 656 THR 3 657 VAL 4 658 ASN 5 659 PRO 6 660 GLY 7 661 THR 8 662 LYS 9 663 SER 10 664 LYS 11 665 LEU 12 666 PRO 13 667 LYS 14 668 PRO 15 669 VAL 16 670 GLN 17 671 ASP 18 672 LEU 19 673 ILE 20 674 LYS 21 675 MET 22 676 ILE 23 677 PHE 24 678 ASP 25 679 VAL 26 680 GLU 27 681 SER 28 682 MET 29 683 LYS 30 684 LYS 31 685 ALA 32 686 MET 33 687 VAL 34 688 GLU 35 689 TYR 36 690 GLU 37 691 ILE 38 692 ASP 39 693 LEU 40 694 GLN 41 695 LYS 42 696 MET 43 697 PRO 44 698 LEU 45 699 GLY 46 700 LYS 47 701 LEU 48 702 SER 49 703 LYS 50 704 ARG 51 705 GLN 52 706 ILE 53 707 GLN 54 708 ALA 55 709 ALA 56 710 TYR 57 711 SER 58 712 ILE 59 713 LEU 60 714 SER 61 715 GLU 62 716 VAL 63 717 GLN 64 718 GLN 65 719 ALA 66 720 VAL 67 721 SER 68 722 GLN 69 723 GLY 70 724 SER 71 725 SER 72 726 ASP 73 727 SER 74 728 GLN 75 729 ILE 76 730 LEU 77 731 ASP 78 732 LEU 79 733 SER 80 734 ASN 81 735 ARG 82 736 PHE 83 737 TYR 84 738 THR 85 739 LEU 86 740 ILE 87 741 PRO 88 742 HIS 89 743 ASP 90 744 PHE 91 745 GLY 92 746 MET 93 747 LYS 94 748 LYS 95 749 PRO 96 750 PRO 97 751 LEU 98 752 LEU 99 753 ASN 100 754 ASN 101 755 ALA 102 756 ASP 103 757 SER 104 758 VAL 105 759 GLN 106 760 ALA 107 761 LYS 108 762 ALA 109 763 GLU 110 764 MET 111 765 ALA 112 766 ASP 113 767 ASN 114 768 LEU 115 769 LEU 116 770 ASP 117 771 ILE 118 772 GLU 119 773 VAL 120 774 ALA 121 775 TYR 122 776 SER 123 777 LEU 124 778 LEU 125 779 ARG 126 780 GLY 127 781 GLY 128 782 SER 129 783 ASP 130 784 ASP 131 785 SER 132 786 SER 133 787 LYS 134 788 ASP 135 789 PRO 136 790 ILE 137 791 ASP 138 792 VAL 139 793 ASN 140 794 TYR 141 795 GLU 142 796 LYS 143 797 LEU 144 798 LYS 145 799 THR 146 800 ASP 147 801 ILE 148 802 LYS 149 803 VAL 150 804 VAL 151 805 ASP 152 806 ARG 153 807 ASP 154 808 SER 155 809 GLU 156 810 GLU 157 811 ALA 158 812 GLU 159 813 ILE 160 814 ILE 161 815 ARG 162 816 LYS 163 817 TYR 164 818 VAL 165 819 LYS 166 820 ASN 167 821 THR 168 822 HIS 169 823 ALA 170 824 THR 171 825 THR 172 826 HIS 173 827 ASN 174 828 ALA 175 829 TYR 176 830 ASP 177 831 LEU 178 832 GLU 179 833 VAL 180 834 ILE 181 835 ASP 182 836 ILE 183 837 PHE 184 838 LYS 185 839 ILE 186 840 GLU 187 841 ARG 188 842 GLU 189 843 GLY 190 844 GLU 191 845 CYS 192 846 GLN 193 847 ARG 194 848 TYR 195 849 LYS 196 850 PRO 197 851 PHE 198 852 LYS 199 853 GLN 200 854 LEU 201 855 HIS 202 856 ASN 203 857 ARG 204 858 ARG 205 859 LEU 206 860 LEU 207 861 TRP 208 862 HIS 209 863 GLY 210 864 SER 211 865 ARG 212 866 THR 213 867 THR 214 868 ASN 215 869 PHE 216 870 ALA 217 871 GLY 218 872 ILE 219 873 LEU 220 874 SER 221 875 GLN 222 876 GLY 223 877 LEU 224 878 ARG 225 879 ILE 226 880 ALA 227 881 PRO 228 882 PRO 229 883 GLU 230 884 ALA 231 885 PRO 232 886 VAL 233 887 THR 234 888 GLY 235 889 TYR 236 890 MET 237 891 PHE 238 892 GLY 239 893 LYS 240 894 GLY 241 895 ILE 242 896 TYR 243 897 PHE 244 898 ALA 245 899 ASP 246 900 MET 247 901 VAL 248 902 SER 249 903 LYS 250 904 SER 251 905 ALA 252 906 ASN 253 907 TYR 254 908 CYS 255 909 HIS 256 910 THR 257 911 SER 258 912 GLN 259 913 GLY 260 914 ASP 261 915 PRO 262 916 ILE 263 917 GLY 264 918 LEU 265 919 ILE 266 920 LEU 267 921 LEU 268 922 GLY 269 923 GLU 270 924 VAL 271 925 ALA 272 926 LEU 273 927 GLY 274 928 ASN 275 929 MET 276 930 TYR 277 931 GLU 278 932 LEU 279 933 LYS 280 934 HIS 281 935 ALA 282 936 SER 283 937 HIS 284 938 ILE 285 939 SER 286 940 LYS 287 941 LEU 288 942 PRO 289 943 LYS 290 944 GLY 291 945 LYS 292 946 HIS 293 947 SER 294 948 VAL 295 949 LYS 296 950 GLY 297 951 LEU 298 952 GLY 299 953 LYS 300 954 THR 301 955 THR 302 956 PRO 303 957 ASP 304 958 PRO 305 959 SER 306 960 ALA 307 961 ASN 308 962 ILE 309 963 SER 310 964 LEU 311 965 ASP 312 966 GLY 313 967 VAL 314 968 ASP 315 969 VAL 316 970 PRO 317 971 LEU 318 972 GLY 319 973 THR 320 974 GLY 321 975 ILE 322 976 SER 323 977 SER 324 978 GLY 325 979 VAL 326 980 ASN 327 981 ASP 328 982 THR 329 983 SER 330 984 LEU 331 985 LEU 332 986 TYR 333 987 ASN 334 988 GLU 335 989 TYR 336 990 ILE 337 991 VAL 338 992 TYR 339 993 ASP 340 994 ILE 341 995 ALA 342 996 GLN 343 997 VAL 344 998 ASN 345 999 LEU 346 1000 LYS 347 1001 TYR 348 1002 LEU 349 1003 LEU 350 1004 LYS 351 1005 LEU 352 1006 LYS 353 1007 PHE 354 1008 ASN 355 1009 PHE 356 1010 LYS 357 1011 THR 358 1012 SER 359 1013 LEU 360 1014 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21 DE3 plasmid pET28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM [U-15N] TRIS 50 mM [U-2H] 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version '3.2 and 3.5' loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name MddNMR _Version 2.4 loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version 8.7 loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name ANALYSIS _Version 2.4.2 loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III HD' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_TROSY-based_steady-state_15N{1H}_NOE_measurement_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-based steady-state 15N{1H} NOE measurement' _Sample_label $sample_1 save_ save_2D_1H-15N_TROSY-based_15N_T1_measurement_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-based 15N T1 measurement' _Sample_label $sample_1 save_ save_2D_1H-15N_TROSY-based_15N_T1rho_measurement_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-based 15N T1rho measurement' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP C 13 'methyl protons' ppm 0.00 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 TSP H 1 'methyl protons' ppm 0.00 external direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.000000000 TSP N 15 'methyl protons' ppm 0.00 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_4 $software_5 stop_ loop_ _Experiment_label '2D 1H-15N TROSY' '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'PARP-1_CAT_domain L765A mutant' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 657 3 VAL H H 8.324 0.02 1 2 657 3 VAL N N 123.298 0.1 1 3 658 4 ASN H H 8.676 0.02 1 4 658 4 ASN N N 124.809 0.1 1 5 660 6 GLY H H 8.974 0.02 1 6 660 6 GLY N N 110.706 0.1 1 7 661 7 THR H H 7.985 0.02 1 8 661 7 THR N N 113.494 0.1 1 9 662 8 LYS H H 8.466 0.02 1 10 662 8 LYS N N 122.543 0.1 1 11 663 9 SER H H 8.672 0.02 1 12 663 9 SER N N 117.301 0.1 1 13 664 10 LYS H H 9.570 0.02 1 14 664 10 LYS N N 128.125 0.1 1 15 665 11 LEU H H 8.469 0.02 1 16 665 11 LEU N N 123.211 0.1 1 17 669 15 VAL H H 7.143 0.02 1 18 669 15 VAL N N 114.900 0.1 1 19 670 16 GLN H H 8.039 0.02 1 20 670 16 GLN N N 119.750 0.1 1 21 671 17 ASP H H 8.479 0.02 1 22 671 17 ASP N N 116.955 0.1 1 23 672 18 LEU H H 7.484 0.02 1 24 672 18 LEU N N 123.126 0.1 1 25 673 19 ILE H H 8.203 0.02 1 26 673 19 ILE N N 119.280 0.1 1 27 674 20 LYS H H 8.221 0.02 1 28 674 20 LYS N N 118.248 0.1 1 29 675 21 MET H H 7.561 0.02 1 30 675 21 MET N N 116.377 0.1 1 31 676 22 ILE H H 8.078 0.02 1 32 676 22 ILE N N 115.134 0.1 1 33 677 23 PHE H H 7.476 0.02 1 34 677 23 PHE N N 117.446 0.1 1 35 678 24 ASP H H 6.866 0.02 1 36 678 24 ASP N N 118.843 0.1 1 37 679 25 VAL H H 8.723 0.02 1 38 679 25 VAL N N 129.393 0.1 1 39 680 26 GLU H H 8.432 0.02 1 40 680 26 GLU N N 121.122 0.1 1 41 681 27 SER H H 7.975 0.02 1 42 681 27 SER N N 116.941 0.1 1 43 682 28 MET H H 7.526 0.02 1 44 682 28 MET N N 122.562 0.1 1 45 683 29 LYS H H 7.968 0.02 1 46 683 29 LYS N N 117.858 0.1 1 47 684 30 LYS H H 8.192 0.02 1 48 684 30 LYS N N 118.450 0.1 1 49 685 31 ALA H H 7.645 0.02 1 50 685 31 ALA N N 121.070 0.1 1 51 686 32 MET H H 7.449 0.02 1 52 686 32 MET N N 114.669 0.1 1 53 687 33 VAL H H 8.345 0.02 1 54 687 33 VAL N N 120.063 0.1 1 55 688 34 GLU H H 8.154 0.02 1 56 688 34 GLU N N 123.818 0.1 1 57 689 35 TYR H H 7.449 0.02 1 58 689 35 TYR N N 117.813 0.1 1 59 690 36 GLU H H 7.969 0.02 1 60 690 36 GLU N N 110.207 0.1 1 61 691 37 ILE H H 7.449 0.02 1 62 691 37 ILE N N 118.683 0.1 1 63 692 38 ASP H H 8.018 0.02 1 64 692 38 ASP N N 124.441 0.1 1 65 693 39 LEU H H 8.205 0.02 1 66 693 39 LEU N N 127.678 0.1 1 67 694 40 GLN H H 8.188 0.02 1 68 694 40 GLN N N 116.408 0.1 1 69 695 41 LYS H H 7.094 0.02 1 70 695 41 LYS N N 117.675 0.1 1 71 696 42 MET H H 8.441 0.02 1 72 696 42 MET N N 121.504 0.1 1 73 698 44 LEU H H 8.308 0.02 1 74 698 44 LEU N N 120.860 0.1 1 75 700 46 LYS H H 7.916 0.02 1 76 700 46 LYS N N 118.915 0.1 1 77 701 47 LEU H H 7.176 0.02 1 78 701 47 LEU N N 122.152 0.1 1 79 702 48 SER H H 8.243 0.02 1 80 702 48 SER N N 118.353 0.1 1 81 703 49 LYS H H 8.974 0.02 1 82 703 49 LYS N N 124.560 0.1 1 83 704 50 ARG H H 8.405 0.02 1 84 704 50 ARG N N 117.906 0.1 1 85 705 51 GLN H H 7.619 0.02 1 86 705 51 GLN N N 121.165 0.1 1 87 706 52 ILE H H 7.714 0.02 1 88 706 52 ILE N N 119.402 0.1 1 89 707 53 GLN H H 8.566 0.02 1 90 707 53 GLN N N 118.568 0.1 1 91 708 54 ALA H H 7.958 0.02 1 92 708 54 ALA N N 121.296 0.1 1 93 709 55 ALA H H 8.201 0.02 1 94 709 55 ALA N N 123.790 0.1 1 95 710 56 TYR H H 8.565 0.02 1 96 710 56 TYR N N 118.331 0.1 1 97 711 57 SER H H 8.064 0.02 1 98 711 57 SER N N 113.481 0.1 1 99 712 58 ILE H H 8.023 0.02 1 100 712 58 ILE N N 122.632 0.1 1 101 713 59 LEU H H 8.309 0.02 1 102 713 59 LEU N N 119.677 0.1 1 103 714 60 SER H H 8.509 0.02 1 104 714 60 SER N N 116.571 0.1 1 105 715 61 GLU H H 8.030 0.02 1 106 715 61 GLU N N 124.436 0.1 1 107 716 62 VAL H H 9.006 0.02 1 108 716 62 VAL N N 122.924 0.1 1 109 717 63 GLN H H 8.339 0.02 1 110 717 63 GLN N N 119.398 0.1 1 111 718 64 GLN H H 7.745 0.02 1 112 718 64 GLN N N 119.153 0.1 1 113 719 65 ALA H H 8.122 0.02 1 114 719 65 ALA N N 123.447 0.1 1 115 720 66 VAL H H 8.825 0.02 1 116 720 66 VAL N N 118.422 0.1 1 117 721 67 SER H H 8.074 0.02 1 118 721 67 SER N N 116.046 0.1 1 119 722 68 GLN H H 7.982 0.02 1 120 722 68 GLN N N 117.868 0.1 1 121 723 69 GLY H H 7.744 0.02 1 122 723 69 GLY N N 108.969 0.1 1 123 724 70 SER H H 8.275 0.02 1 124 724 70 SER N N 115.713 0.1 1 125 725 71 SER H H 8.615 0.02 1 126 725 71 SER N N 117.012 0.1 1 127 726 72 ASP H H 8.830 0.02 1 128 726 72 ASP N N 122.705 0.1 1 129 727 73 SER H H 8.496 0.02 1 130 727 73 SER N N 115.110 0.1 1 131 728 74 GLN H H 7.753 0.02 1 132 728 74 GLN N N 123.426 0.1 1 133 729 75 ILE H H 7.952 0.02 1 134 729 75 ILE N N 119.633 0.1 1 135 730 76 LEU H H 8.476 0.02 1 136 730 76 LEU N N 125.427 0.1 1 137 731 77 ASP H H 7.789 0.02 1 138 731 77 ASP N N 118.874 0.1 1 139 732 78 LEU H H 8.142 0.02 1 140 732 78 LEU N N 118.712 0.1 1 141 733 79 SER H H 8.299 0.02 1 142 733 79 SER N N 115.167 0.1 1 143 734 80 ASN H H 8.682 0.02 1 144 734 80 ASN N N 118.847 0.1 1 145 735 81 ARG H H 8.430 0.02 1 146 735 81 ARG N N 121.775 0.1 1 147 736 82 PHE H H 8.374 0.02 1 148 736 82 PHE N N 122.535 0.1 1 149 737 83 TYR H H 8.215 0.02 1 150 737 83 TYR N N 115.633 0.1 1 151 738 84 THR H H 7.822 0.02 1 152 738 84 THR N N 115.540 0.1 1 153 739 85 LEU H H 7.286 0.02 1 154 739 85 LEU N N 122.987 0.1 1 155 740 86 ILE H H 7.808 0.02 1 156 740 86 ILE N N 116.307 0.1 1 157 742 88 HIS H H 9.052 0.02 1 158 742 88 HIS N N 123.401 0.1 1 159 743 89 ASP H H 8.657 0.02 1 160 743 89 ASP N N 121.435 0.1 1 161 744 90 PHE H H 8.530 0.02 1 162 744 90 PHE N N 122.945 0.1 1 163 745 91 GLY H H 8.715 0.02 1 164 745 91 GLY N N 111.160 0.1 1 165 746 92 MET H H 9.033 0.02 1 166 746 92 MET N N 124.653 0.1 1 167 747 93 LYS H H 7.835 0.02 1 168 747 93 LYS N N 120.804 0.1 1 169 748 94 LYS H H 8.194 0.02 1 170 748 94 LYS N N 122.216 0.1 1 171 751 97 LEU H H 8.424 0.02 1 172 751 97 LEU N N 123.794 0.1 1 173 752 98 LEU H H 7.937 0.02 1 174 752 98 LEU N N 123.265 0.1 1 175 753 99 ASN H H 7.355 0.02 1 176 753 99 ASN N N 113.886 0.1 1 177 754 100 ASN H H 7.476 0.02 1 178 754 100 ASN N N 112.636 0.1 1 179 755 101 ALA H H 9.042 0.02 1 180 755 101 ALA N N 124.066 0.1 1 181 756 102 ASP H H 8.423 0.02 1 182 756 102 ASP N N 118.458 0.1 1 183 757 103 SER H H 8.304 0.02 1 184 757 103 SER N N 117.245 0.1 1 185 758 104 VAL H H 7.385 0.02 1 186 758 104 VAL N N 121.998 0.1 1 187 759 105 GLN H H 8.137 0.02 1 188 759 105 GLN N N 118.446 0.1 1 189 760 106 ALA H H 8.108 0.02 1 190 760 106 ALA N N 120.763 0.1 1 191 761 107 LYS H H 7.996 0.02 1 192 761 107 LYS N N 116.089 0.1 1 193 762 108 ALA H H 8.636 0.02 1 194 762 108 ALA N N 125.743 0.1 1 195 763 109 GLU H H 7.929 0.02 1 196 763 109 GLU N N 117.901 0.1 1 197 764 110 MET H H 7.490 0.02 1 198 764 110 MET N N 118.691 0.1 1 199 765 111 ALA H H 8.259 0.02 1 200 765 111 ALA N N 123.359 0.1 1 201 766 112 ASP H H 8.603 0.02 1 202 766 112 ASP N N 117.594 0.1 1 203 767 113 ASN H H 7.758 0.02 1 204 767 113 ASN N N 117.989 0.1 1 205 768 114 LEU H H 8.948 0.02 1 206 768 114 LEU N N 120.566 0.1 1 207 769 115 LEU H H 8.510 0.02 1 208 769 115 LEU N N 119.736 0.1 1 209 770 116 ASP H H 7.194 0.02 1 210 770 116 ASP N N 118.814 0.1 1 211 771 117 ILE H H 8.606 0.02 1 212 771 117 ILE N N 127.710 0.1 1 213 772 118 GLU H H 8.710 0.02 1 214 772 118 GLU N N 121.219 0.1 1 215 773 119 VAL H H 7.578 0.02 1 216 773 119 VAL N N 118.626 0.1 1 217 774 120 ALA H H 7.966 0.02 1 218 774 120 ALA N N 122.313 0.1 1 219 775 121 TYR H H 9.250 0.02 1 220 775 121 TYR N N 118.102 0.1 1 221 776 122 SER H H 8.821 0.02 1 222 776 122 SER N N 115.267 0.1 1 223 777 123 LEU H H 8.162 0.02 1 224 777 123 LEU N N 123.015 0.1 1 225 778 124 LEU H H 7.943 0.02 1 226 778 124 LEU N N 120.005 0.1 1 227 779 125 ARG H H 7.819 0.02 1 228 779 125 ARG N N 117.127 0.1 1 229 780 126 GLY H H 7.765 0.02 1 230 780 126 GLY N N 108.175 0.1 1 231 781 127 GLY H H 8.028 0.02 1 232 781 127 GLY N N 107.833 0.1 1 233 782 128 SER H H 8.306 0.02 1 234 782 128 SER N N 115.342 0.1 1 235 783 129 ASP H H 8.472 0.02 1 236 783 129 ASP N N 123.054 0.1 1 237 784 130 ASP H H 8.195 0.02 1 238 784 130 ASP N N 120.683 0.1 1 239 785 131 SER H H 8.609 0.02 1 240 785 131 SER N N 119.836 0.1 1 241 786 132 SER H H 8.698 0.02 1 242 786 132 SER N N 117.410 0.1 1 243 787 133 LYS H H 7.452 0.02 1 244 787 133 LYS N N 122.327 0.1 1 245 788 134 ASP H H 9.006 0.02 1 246 788 134 ASP N N 125.771 0.1 1 247 790 136 ILE H H 8.946 0.02 1 248 790 136 ILE N N 117.890 0.1 1 249 791 137 ASP H H 7.342 0.02 1 250 791 137 ASP N N 121.142 0.1 1 251 792 138 VAL H H 7.808 0.02 1 252 792 138 VAL N N 121.124 0.1 1 253 793 139 ASN H H 8.003 0.02 1 254 793 139 ASN N N 118.825 0.1 1 255 794 140 TYR H H 8.535 0.02 1 256 794 140 TYR N N 119.242 0.1 1 257 795 141 GLU H H 8.287 0.02 1 258 795 141 GLU N N 120.809 0.1 1 259 796 142 LYS H H 7.575 0.02 1 260 796 142 LYS N N 117.243 0.1 1 261 797 143 LEU H H 7.411 0.02 1 262 797 143 LEU N N 113.674 0.1 1 263 798 144 LYS H H 7.544 0.02 1 264 798 144 LYS N N 114.451 0.1 1 265 799 145 THR H H 8.393 0.02 1 266 799 145 THR N N 114.460 0.1 1 267 800 146 ASP H H 8.300 0.02 1 268 800 146 ASP N N 128.051 0.1 1 269 801 147 ILE H H 8.089 0.02 1 270 801 147 ILE N N 125.976 0.1 1 271 802 148 LYS H H 8.791 0.02 1 272 802 148 LYS N N 125.867 0.1 1 273 803 149 VAL H H 9.212 0.02 1 274 803 149 VAL N N 123.564 0.1 1 275 804 150 VAL H H 8.678 0.02 1 276 804 150 VAL N N 131.163 0.1 1 277 805 151 ASP H H 8.814 0.02 1 278 805 151 ASP N N 128.335 0.1 1 279 806 152 ARG H H 8.821 0.02 1 280 806 152 ARG N N 127.005 0.1 1 281 807 153 ASP H H 8.503 0.02 1 282 807 153 ASP N N 117.500 0.1 1 283 808 154 SER H H 7.660 0.02 1 284 808 154 SER N N 115.371 0.1 1 285 809 155 GLU H H 9.017 0.02 1 286 809 155 GLU N N 123.625 0.1 1 287 810 156 GLU H H 8.666 0.02 1 288 810 156 GLU N N 118.002 0.1 1 289 811 157 ALA H H 7.410 0.02 1 290 811 157 ALA N N 119.581 0.1 1 291 812 158 GLU H H 7.768 0.02 1 292 812 158 GLU N N 118.307 0.1 1 293 813 159 ILE H H 8.043 0.02 1 294 813 159 ILE N N 120.466 0.1 1 295 814 160 ILE H H 7.734 0.02 1 296 814 160 ILE N N 119.911 0.1 1 297 815 161 ARG H H 8.845 0.02 1 298 815 161 ARG N N 118.253 0.1 1 299 816 162 LYS H H 8.244 0.02 1 300 816 162 LYS N N 121.812 0.1 1 301 817 163 TYR H H 8.436 0.02 1 302 817 163 TYR N N 122.148 0.1 1 303 818 164 VAL H H 8.399 0.02 1 304 818 164 VAL N N 119.549 0.1 1 305 819 165 LYS H H 8.138 0.02 1 306 819 165 LYS N N 117.303 0.1 1 307 820 166 ASN H H 9.240 0.02 1 308 820 166 ASN N N 115.457 0.1 1 309 821 167 THR H H 7.440 0.02 1 310 821 167 THR N N 105.818 0.1 1 311 822 168 HIS H H 7.080 0.02 1 312 822 168 HIS N N 120.195 0.1 1 313 828 174 ALA H H 8.497 0.02 1 314 828 174 ALA N N 122.257 0.1 1 315 829 175 TYR H H 6.937 0.02 1 316 829 175 TYR N N 111.458 0.1 1 317 830 176 ASP H H 8.253 0.02 1 318 830 176 ASP N N 119.289 0.1 1 319 832 178 GLU H H 8.642 0.02 1 320 832 178 GLU N N 122.208 0.1 1 321 833 179 VAL H H 9.171 0.02 1 322 833 179 VAL N N 125.948 0.1 1 323 834 180 ILE H H 9.003 0.02 1 324 834 180 ILE N N 129.491 0.1 1 325 835 181 ASP H H 7.263 0.02 1 326 835 181 ASP N N 114.521 0.1 1 327 836 182 ILE H H 8.625 0.02 1 328 836 182 ILE N N 119.763 0.1 1 329 837 183 PHE H H 9.428 0.02 1 330 837 183 PHE N N 123.449 0.1 1 331 838 184 LYS H H 9.647 0.02 1 332 838 184 LYS N N 126.555 0.1 1 333 839 185 ILE H H 7.861 0.02 1 334 839 185 ILE N N 120.125 0.1 1 335 840 186 GLU H H 8.127 0.02 1 336 840 186 GLU N N 119.831 0.1 1 337 841 187 ARG H H 9.717 0.02 1 338 841 187 ARG N N 131.534 0.1 1 339 842 188 GLU H H 8.868 0.02 1 340 842 188 GLU N N 128.093 0.1 1 341 843 189 GLY H H 9.176 0.02 1 342 843 189 GLY N N 114.757 0.1 1 343 844 190 GLU H H 7.787 0.02 1 344 844 190 GLU N N 124.595 0.1 1 345 845 191 CYS H H 9.139 0.02 1 346 845 191 CYS N N 118.241 0.1 1 347 846 192 GLN H H 8.476 0.02 1 348 846 192 GLN N N 119.708 0.1 1 349 847 193 ARG H H 7.571 0.02 1 350 847 193 ARG N N 120.401 0.1 1 351 848 194 TYR H H 8.190 0.02 1 352 848 194 TYR N N 118.273 0.1 1 353 849 195 LYS H H 7.239 0.02 1 354 849 195 LYS N N 118.075 0.1 1 355 851 197 PHE H H 8.155 0.02 1 356 851 197 PHE N N 115.865 0.1 1 357 852 198 LYS H H 7.338 0.02 1 358 852 198 LYS N N 119.959 0.1 1 359 853 199 GLN H H 7.020 0.02 1 360 853 199 GLN N N 110.750 0.1 1 361 854 200 LEU H H 7.577 0.02 1 362 854 200 LEU N N 124.078 0.1 1 363 855 201 HIS H H 7.818 0.02 1 364 855 201 HIS N N 118.116 0.1 1 365 856 202 ASN H H 8.674 0.02 1 366 856 202 ASN N N 112.821 0.1 1 367 857 203 ARG H H 8.026 0.02 1 368 857 203 ARG N N 118.811 0.1 1 369 858 204 ARG H H 8.422 0.02 1 370 858 204 ARG N N 121.769 0.1 1 371 859 205 LEU H H 8.124 0.02 1 372 859 205 LEU N N 125.200 0.1 1 373 860 206 LEU H H 8.791 0.02 1 374 860 206 LEU N N 126.161 0.1 1 375 861 207 TRP H H 8.656 0.02 1 376 861 207 TRP N N 119.525 0.1 1 377 862 208 HIS H H 8.981 0.02 1 378 862 208 HIS N N 118.201 0.1 1 379 863 209 GLY H H 8.304 0.02 1 380 863 209 GLY N N 115.001 0.1 1 381 864 210 SER H H 7.366 0.02 1 382 864 210 SER N N 111.132 0.1 1 383 865 211 ARG H H 7.955 0.02 1 384 865 211 ARG N N 121.593 0.1 1 385 866 212 THR H H 9.410 0.02 1 386 866 212 THR N N 119.153 0.1 1 387 867 213 THR H H 7.452 0.02 1 388 867 213 THR N N 106.958 0.1 1 389 868 214 ASN H H 8.006 0.02 1 390 868 214 ASN N N 118.126 0.1 1 391 869 215 PHE H H 7.741 0.02 1 392 869 215 PHE N N 117.965 0.1 1 393 870 216 ALA H H 9.432 0.02 1 394 870 216 ALA N N 125.677 0.1 1 395 871 217 GLY H H 8.950 0.02 1 396 871 217 GLY N N 109.641 0.1 1 397 872 218 ILE H H 8.213 0.02 1 398 872 218 ILE N N 121.934 0.1 1 399 873 219 LEU H H 8.675 0.02 1 400 873 219 LEU N N 116.483 0.1 1 401 874 220 SER H H 8.001 0.02 1 402 874 220 SER N N 112.495 0.1 1 403 875 221 GLN H H 8.460 0.02 1 404 875 221 GLN N N 117.477 0.1 1 405 876 222 GLY H H 7.892 0.02 1 406 876 222 GLY N N 113.974 0.1 1 407 877 223 LEU H H 8.711 0.02 1 408 877 223 LEU N N 117.337 0.1 1 409 878 224 ARG H H 8.640 0.02 1 410 878 224 ARG N N 124.774 0.1 1 411 879 225 ILE H H 7.700 0.02 1 412 879 225 ILE N N 119.580 0.1 1 413 880 226 ALA H H 8.410 0.02 1 414 880 226 ALA N N 131.522 0.1 1 415 883 229 GLU H H 9.412 0.02 1 416 883 229 GLU N N 113.656 0.1 1 417 884 230 ALA H H 7.328 0.02 1 418 884 230 ALA N N 120.104 0.1 1 419 886 232 VAL H H 9.035 0.02 1 420 886 232 VAL N N 124.337 0.1 1 421 887 233 THR H H 7.447 0.02 1 422 887 233 THR N N 109.033 0.1 1 423 888 234 GLY H H 8.172 0.02 1 424 888 234 GLY N N 108.701 0.1 1 425 889 235 TYR H H 7.260 0.02 1 426 889 235 TYR N N 117.787 0.1 1 427 891 237 PHE H H 8.567 0.02 1 428 891 237 PHE N N 113.520 0.1 1 429 892 238 GLY H H 7.917 0.02 1 430 892 238 GLY N N 104.846 0.1 1 431 893 239 LYS H H 9.095 0.02 1 432 893 239 LYS N N 121.339 0.1 1 433 894 240 GLY H H 7.062 0.02 1 434 894 240 GLY N N 110.955 0.1 1 435 895 241 ILE H H 8.635 0.02 1 436 895 241 ILE N N 121.435 0.1 1 437 896 242 TYR H H 8.782 0.02 1 438 896 242 TYR N N 127.201 0.1 1 439 898 244 ALA H H 9.150 0.02 1 440 898 244 ALA N N 124.047 0.1 1 441 899 245 ASP H H 9.195 0.02 1 442 899 245 ASP N N 116.632 0.1 1 443 900 246 MET H H 7.235 0.02 1 444 900 246 MET N N 112.789 0.1 1 445 901 247 VAL H H 8.278 0.02 1 446 901 247 VAL N N 126.719 0.1 1 447 902 248 SER H H 7.015 0.02 1 448 902 248 SER N N 113.436 0.1 1 449 903 249 LYS H H 6.726 0.02 1 450 903 249 LYS N N 119.549 0.1 1 451 904 250 SER H H 6.682 0.02 1 452 904 250 SER N N 112.466 0.1 1 453 905 251 ALA H H 8.877 0.02 1 454 905 251 ALA N N 122.806 0.1 1 455 906 252 ASN H H 7.335 0.02 1 456 906 252 ASN N N 116.531 0.1 1 457 907 253 TYR H H 7.666 0.02 1 458 907 253 TYR N N 117.055 0.1 1 459 908 254 CYS H H 7.475 0.02 1 460 908 254 CYS N N 116.853 0.1 1 461 909 255 HIS H H 7.544 0.02 1 462 909 255 HIS N N 113.081 0.1 1 463 910 256 THR H H 7.355 0.02 1 464 910 256 THR N N 108.352 0.1 1 465 911 257 SER H H 8.051 0.02 1 466 911 257 SER N N 113.462 0.1 1 467 912 258 GLN H H 8.371 0.02 1 468 912 258 GLN N N 119.195 0.1 1 469 913 259 GLY H H 8.081 0.02 1 470 913 259 GLY N N 104.403 0.1 1 471 914 260 ASP H H 7.239 0.02 1 472 914 260 ASP N N 119.382 0.1 1 473 916 262 ILE H H 7.783 0.02 1 474 916 262 ILE N N 121.997 0.1 1 475 917 263 GLY H H 9.111 0.02 1 476 917 263 GLY N N 113.672 0.1 1 477 918 264 LEU H H 9.618 0.02 1 478 918 264 LEU N N 121.041 0.1 1 479 919 265 ILE H H 8.336 0.02 1 480 919 265 ILE N N 114.964 0.1 1 481 921 267 LEU H H 8.858 0.02 1 482 921 267 LEU N N 118.426 0.1 1 483 922 268 GLY H H 9.501 0.02 1 484 922 268 GLY N N 109.766 0.1 1 485 923 269 GLU H H 8.850 0.02 1 486 923 269 GLU N N 126.076 0.1 1 487 924 270 VAL H H 8.829 0.02 1 488 924 270 VAL N N 127.346 0.1 1 489 925 271 ALA H H 8.285 0.02 1 490 925 271 ALA N N 130.496 0.1 1 491 926 272 LEU H H 7.705 0.02 1 492 926 272 LEU N N 123.395 0.1 1 493 927 273 GLY H H 7.331 0.02 1 494 927 273 GLY N N 104.683 0.1 1 495 928 274 ASN H H 11.688 0.02 1 496 928 274 ASN N N 128.355 0.1 1 497 929 275 MET H H 8.941 0.02 1 498 929 275 MET N N 125.746 0.1 1 499 930 276 TYR H H 9.746 0.02 1 500 930 276 TYR N N 128.563 0.1 1 501 931 277 GLU H H 8.758 0.02 1 502 931 277 GLU N N 128.548 0.1 1 503 932 278 LEU H H 8.770 0.02 1 504 932 278 LEU N N 124.923 0.1 1 505 933 279 LYS H H 8.602 0.02 1 506 933 279 LYS N N 117.990 0.1 1 507 934 280 HIS H H 7.249 0.02 1 508 934 280 HIS N N 112.804 0.1 1 509 935 281 ALA H H 8.514 0.02 1 510 935 281 ALA N N 122.342 0.1 1 511 936 282 SER H H 6.926 0.02 1 512 936 282 SER N N 116.356 0.1 1 513 938 284 ILE H H 7.133 0.02 1 514 938 284 ILE N N 126.856 0.1 1 515 939 285 SER H H 8.771 0.02 1 516 939 285 SER N N 119.835 0.1 1 517 940 286 LYS H H 7.444 0.02 1 518 940 286 LYS N N 120.870 0.1 1 519 941 287 LEU H H 8.556 0.02 1 520 941 287 LEU N N 125.440 0.1 1 521 943 289 LYS H H 8.170 0.02 1 522 943 289 LYS N N 121.839 0.1 1 523 944 290 GLY H H 8.784 0.02 1 524 944 290 GLY N N 113.588 0.1 1 525 945 291 LYS H H 7.485 0.02 1 526 945 291 LYS N N 116.277 0.1 1 527 946 292 HIS H H 9.616 0.02 1 528 946 292 HIS N N 117.765 0.1 1 529 947 293 SER H H 8.270 0.02 1 530 947 293 SER N N 113.862 0.1 1 531 948 294 VAL H H 9.307 0.02 1 532 948 294 VAL N N 120.629 0.1 1 533 949 295 LYS H H 8.160 0.02 1 534 949 295 LYS N N 125.721 0.1 1 535 950 296 GLY H H 9.463 0.02 1 536 950 296 GLY N N 115.830 0.1 1 537 951 297 LEU H H 8.539 0.02 1 538 951 297 LEU N N 125.029 0.1 1 539 952 298 GLY H H 9.007 0.02 1 540 952 298 GLY N N 109.463 0.1 1 541 953 299 LYS H H 7.825 0.02 1 542 953 299 LYS N N 121.135 0.1 1 543 954 300 THR H H 7.718 0.02 1 544 954 300 THR N N 116.703 0.1 1 545 955 301 THR H H 9.242 0.02 1 546 955 301 THR N N 121.067 0.1 1 547 957 303 ASP H H 8.612 0.02 1 548 957 303 ASP N N 126.249 0.1 1 549 959 305 SER H H 8.514 0.02 1 550 959 305 SER N N 115.299 0.1 1 551 960 306 ALA H H 7.602 0.02 1 552 960 306 ALA N N 123.601 0.1 1 553 961 307 ASN H H 7.146 0.02 1 554 961 307 ASN N N 116.707 0.1 1 555 962 308 ILE H H 7.863 0.02 1 556 962 308 ILE N N 117.070 0.1 1 557 963 309 SER H H 8.288 0.02 1 558 963 309 SER N N 115.636 0.1 1 559 964 310 LEU H H 9.252 0.02 1 560 964 310 LEU N N 128.845 0.1 1 561 965 311 ASP H H 9.381 0.02 1 562 965 311 ASP N N 128.171 0.1 1 563 966 312 GLY H H 8.095 0.02 1 564 966 312 GLY N N 102.506 0.1 1 565 967 313 VAL H H 7.524 0.02 1 566 967 313 VAL N N 121.722 0.1 1 567 968 314 ASP H H 8.339 0.02 1 568 968 314 ASP N N 126.715 0.1 1 569 969 315 VAL H H 9.129 0.02 1 570 969 315 VAL N N 123.614 0.1 1 571 971 317 LEU H H 6.881 0.02 1 572 971 317 LEU N N 111.448 0.1 1 573 972 318 GLY H H 8.700 0.02 1 574 972 318 GLY N N 106.382 0.1 1 575 973 319 THR H H 7.689 0.02 1 576 973 319 THR N N 108.195 0.1 1 577 974 320 GLY H H 8.379 0.02 1 578 974 320 GLY N N 108.504 0.1 1 579 975 321 ILE H H 9.350 0.02 1 580 975 321 ILE N N 122.754 0.1 1 581 976 322 SER H H 8.508 0.02 1 582 976 322 SER N N 115.072 0.1 1 583 977 323 SER H H 8.836 0.02 1 584 977 323 SER N N 122.655 0.1 1 585 978 324 GLY H H 8.456 0.02 1 586 978 324 GLY N N 110.573 0.1 1 587 979 325 VAL H H 7.735 0.02 1 588 979 325 VAL N N 121.533 0.1 1 589 980 326 ASN H H 8.597 0.02 1 590 980 326 ASN N N 124.104 0.1 1 591 981 327 ASP H H 8.944 0.02 1 592 981 327 ASP N N 119.504 0.1 1 593 982 328 THR H H 6.992 0.02 1 594 982 328 THR N N 109.535 0.1 1 595 983 329 SER H H 8.436 0.02 1 596 983 329 SER N N 120.607 0.1 1 597 984 330 LEU H H 8.230 0.02 1 598 984 330 LEU N N 125.372 0.1 1 599 985 331 LEU H H 8.876 0.02 1 600 985 331 LEU N N 123.810 0.1 1 601 986 332 TYR H H 7.250 0.02 1 602 986 332 TYR N N 113.964 0.1 1 603 987 333 ASN H H 10.484 0.02 1 604 987 333 ASN N N 119.332 0.1 1 605 988 334 GLU H H 8.523 0.02 1 606 988 334 GLU N N 119.659 0.1 1 607 989 335 TYR H H 8.746 0.02 1 608 989 335 TYR N N 120.638 0.1 1 609 990 336 ILE H H 9.235 0.02 1 610 990 336 ILE N N 123.345 0.1 1 611 991 337 VAL H H 7.724 0.02 1 612 991 337 VAL N N 113.206 0.1 1 613 992 338 TYR H H 9.051 0.02 1 614 992 338 TYR N N 118.234 0.1 1 615 993 339 ASP H H 6.819 0.02 1 616 993 339 ASP N N 119.832 0.1 1 617 994 340 ILE H H 8.471 0.02 1 618 994 340 ILE N N 120.631 0.1 1 619 995 341 ALA H H 9.177 0.02 1 620 995 341 ALA N N 123.268 0.1 1 621 996 342 GLN H H 7.096 0.02 1 622 996 342 GLN N N 113.119 0.1 1 623 997 343 VAL H H 6.732 0.02 1 624 997 343 VAL N N 115.884 0.1 1 625 998 344 ASN H H 8.733 0.02 1 626 998 344 ASN N N 125.153 0.1 1 627 999 345 LEU H H 10.248 0.02 1 628 999 345 LEU N N 129.047 0.1 1 629 1000 346 LYS H H 8.210 0.02 1 630 1000 346 LYS N N 118.201 0.1 1 631 1001 347 TYR H H 8.313 0.02 1 632 1001 347 TYR N N 113.025 0.1 1 633 1002 348 LEU H H 9.415 0.02 1 634 1002 348 LEU N N 123.663 0.1 1 635 1003 349 LEU H H 9.786 0.02 1 636 1003 349 LEU N N 127.663 0.1 1 637 1004 350 LYS H H 8.654 0.02 1 638 1004 350 LYS N N 121.858 0.1 1 639 1005 351 LEU H H 9.346 0.02 1 640 1005 351 LEU N N 127.938 0.1 1 641 1006 352 LYS H H 9.165 0.02 1 642 1006 352 LYS N N 122.367 0.1 1 643 1007 353 PHE H H 9.255 0.02 1 644 1007 353 PHE N N 127.977 0.1 1 645 1008 354 ASN H H 8.702 0.02 1 646 1008 354 ASN N N 122.478 0.1 1 647 1009 355 PHE H H 8.699 0.02 1 648 1009 355 PHE N N 124.864 0.1 1 649 1010 356 LYS H H 8.450 0.02 1 650 1010 356 LYS N N 122.898 0.1 1 651 1011 357 THR H H 8.276 0.02 1 652 1011 357 THR N N 114.620 0.1 1 653 1012 358 SER H H 8.249 0.02 1 654 1012 358 SER N N 117.852 0.1 1 655 1013 359 LEU H H 8.123 0.02 1 656 1013 359 LEU N N 124.264 0.1 1 657 1014 360 TRP H H 7.505 0.02 1 658 1014 360 TRP N N 125.384 0.1 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details ; The pulse sequences used are those described in: Lakomek et al. (2012), J. Biomol. NMR, 53, 209-21. ; loop_ _Sample_label $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _T1_coherence_type Sz _T1_value_units ms _Mol_system_component_name 'PARP-1_CAT_domain L765A mutant' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 VAL N 1206 20 2 6 GLY N 1001 151 3 7 THR N 995 12 4 8 LYS N 1587 37 5 9 SER N 1549 66 6 10 LYS N 1732 52 7 11 LEU N 1600 30 8 15 VAL N 2868 57 9 16 GLN N 3047 129 10 17 ASP N 3002 208 11 18 LEU N 3212 138 12 19 ILE N 2811 93 13 20 LYS N 2401 56 14 21 MET N 2977 71 15 22 ILE N 2700 75 16 23 PHE N 2671 224 17 24 ASP N 2987 64 18 25 VAL N 2786 100 19 26 GLU N 2588 35 20 27 SER N 3025 90 21 28 MET N 2848 124 22 29 LYS N 2686 42 23 30 LYS N 2917 52 24 31 ALA N 2792 25 25 32 MET N 3036 170 26 33 VAL N 2707 112 27 34 GLU N 2795 82 28 35 TYR N 2966 148 29 36 GLU N 2781 48 30 37 ILE N 2809 108 31 38 ASP N 2691 67 32 39 LEU N 2874 73 33 40 GLN N 2482 108 34 41 LYS N 3023 97 35 42 MET N 2403 70 36 44 LEU N 2609 34 37 46 LYS N 2316 84 38 47 LEU N 2237 16 39 48 SER N 2751 71 40 49 LYS N 2572 44 41 50 ARG N 2163 96 42 51 GLN N 2605 100 43 52 ILE N 2866 65 44 53 GLN N 2790 34 45 54 ALA N 2713 42 46 55 ALA N 2738 54 47 56 TYR N 2701 27 48 57 SER N 2394 44 49 58 ILE N 2730 54 50 59 LEU N 2973 95 51 60 SER N 2730 86 52 61 GLU N 2696 58 53 62 VAL N 2687 65 54 63 GLN N 2836 46 55 64 GLN N 2585 47 56 65 ALA N 2817 82 57 66 VAL N 2491 73 58 67 SER N 2394 25 59 68 GLN N 2623 54 60 69 GLY N 1924 44 61 70 SER N 2054 27 62 71 SER N 1481 65 63 72 ASP N 2357 151 64 73 SER N 2671 55 65 74 GLN N 2224 56 66 75 ILE N 2411 77 67 76 LEU N 2465 68 68 77 ASP N 2634 46 69 78 LEU N 2729 41 70 79 SER N 2362 82 71 80 ASN N 2771 69 72 81 ARG N 2647 48 73 82 PHE N 2783 121 74 83 TYR N 2880 77 75 84 THR N 2949 208 76 85 LEU N 2646 91 77 86 ILE N 3015 83 78 88 HIS N 2635 105 79 89 ASP N 2961 37 80 90 PHE N 2220 42 81 91 GLY N 1904 38 82 93 LYS N 1938 47 83 94 LYS N 1988 42 84 97 LEU N 2215 44 85 98 LEU N 2561 210 86 99 ASN N 2356 49 87 100 ASN N 2637 36 88 101 ALA N 2201 232 89 102 ASP N 2484 45 90 103 SER N 2893 117 91 104 VAL N 2800 63 92 105 GLN N 2728 165 93 106 ALA N 2813 33 94 107 LYS N 2876 95 95 108 ALA N 2652 84 96 109 GLU N 2762 70 97 110 MET N 3042 88 98 111 ALA N 2614 64 99 112 ASP N 2878 57 100 113 ASN N 2871 111 101 114 LEU N 2707 94 102 116 ASP N 2978 150 103 117 ILE N 2653 128 104 118 GLU N 3038 96 105 119 VAL N 2675 56 106 120 ALA N 2752 106 107 121 TYR N 2874 149 108 122 SER N 2830 64 109 123 LEU N 2466 92 110 124 LEU N 2444 146 111 125 ARG N 2191 151 112 126 GLY N 1250 21 113 127 GLY N 1073 32 114 128 SER N 1722 55 115 129 ASP N 1600 76 116 130 ASP N 1192 34 117 132 SER N 1631 51 118 133 LYS N 1609 12 119 134 ASP N 2136 33 120 136 ILE N 2579 46 121 137 ASP N 2565 119 122 138 VAL N 2296 327 123 139 ASN N 2890 43 124 140 TYR N 2813 140 125 141 GLU N 2730 108 126 142 LYS N 2983 96 127 143 LEU N 2618 133 128 144 LYS N 2426 58 129 145 THR N 3137 29 130 146 ASP N 2974 146 131 147 ILE N 3034 155 132 148 LYS N 2886 90 133 149 VAL N 2986 89 134 150 VAL N 2734 127 135 151 ASP N 2533 85 136 152 ARG N 2465 184 137 153 ASP N 2379 22 138 154 SER N 2443 50 139 155 GLU N 2605 235 140 156 GLU N 2535 37 141 157 ALA N 2693 60 142 158 GLU N 2730 167 143 159 ILE N 2642 44 144 160 ILE N 2802 150 145 161 ARG N 2923 105 146 162 LYS N 2783 139 147 163 TYR N 2559 114 148 164 VAL N 2855 64 149 165 LYS N 2898 101 150 166 ASN N 2434 114 151 167 THR N 2994 164 152 168 HIS N 2520 113 153 174 ALA N 2252 51 154 175 TYR N 2373 60 155 176 ASP N 2823 98 156 178 GLU N 2811 168 157 179 VAL N 2809 124 158 180 ILE N 2721 195 159 181 ASP N 2805 125 160 182 ILE N 2655 45 161 183 PHE N 2890 150 162 184 LYS N 3015 98 163 185 ILE N 2631 81 164 186 GLU N 2941 154 165 187 ARG N 2622 639 166 188 GLU N 2802 134 167 189 GLY N 3411 199 168 190 GLU N 2384 142 169 191 CYS N 2655 108 170 192 GLN N 2647 81 171 193 ARG N 2349 124 172 194 TYR N 2946 116 173 195 LYS N 2603 105 174 197 PHE N 2596 114 175 198 LYS N 2469 54 176 199 GLN N 2026 41 177 200 LEU N 2579 158 178 201 HIS N 2500 173 179 202 ASN N 2777 69 180 203 ARG N 2860 69 181 204 ARG N 2666 65 182 205 LEU N 2767 211 183 206 LEU N 2895 269 184 207 TRP N 3082 61 185 208 HIS N 3267 352 186 209 GLY N 2495 49 187 210 SER N 2476 182 188 211 ARG N 2535 119 189 212 THR N 2382 54 190 213 THR N 2558 52 191 214 ASN N 2673 48 192 215 PHE N 2831 168 193 216 ALA N 2634 120 194 217 GLY N 2594 159 195 218 ILE N 2751 157 196 219 LEU N 2583 87 197 220 SER N 2458 54 198 221 GLN N 2472 61 199 222 GLY N 2784 75 200 223 LEU N 1471 92 201 224 ARG N 2277 99 202 225 ILE N 2860 35 203 226 ALA N 2563 62 204 229 GLU N 2720 92 205 230 ALA N 2525 37 206 234 GLY N 1753 146 207 235 TYR N 2336 87 208 237 PHE N 3116 1120 209 238 GLY N 2878 257 210 239 LYS N 2428 168 211 240 GLY N 2658 120 212 241 ILE N 2751 51 213 242 TYR N 2667 73 214 244 ALA N 2532 445 215 245 ASP N 2008 326 216 246 MET N 2325 83 217 247 VAL N 2474 242 218 249 LYS N 2817 432 219 251 ALA N 2071 143 220 252 ASN N 3315 513 221 253 TYR N 3452 1510 222 254 CYS N 3003 151 223 255 HIS N 3044 128 224 256 THR N 2635 52 225 257 SER N 2298 86 226 258 GLN N 2506 113 227 259 GLY N 2043 171 228 260 ASP N 2390 51 229 262 ILE N 2533 34 230 263 GLY N 2608 97 231 264 LEU N 2592 316 232 265 ILE N 2739 245 233 267 LEU N 2556 77 234 268 GLY N 2898 272 235 269 GLU N 2699 222 236 270 VAL N 2821 254 237 271 ALA N 2592 107 238 272 LEU N 2782 74 239 273 GLY N 3036 137 240 274 ASN N 2964 58 241 275 MET N 2657 114 242 276 TYR N 3196 264 243 277 GLU N 2824 78 244 278 LEU N 3518 183 245 279 LYS N 2389 329 246 280 HIS N 2407 100 247 281 ALA N 1955 33 248 282 SER N 2580 266 249 284 ILE N 2043 21 250 286 LYS N 2514 1160 251 287 LEU N 2602 99 252 289 LYS N 2746 45 253 290 GLY N 2355 492 254 291 LYS N 2914 64 255 292 HIS N 2908 222 256 293 SER N 2599 61 257 294 VAL N 3336 181 258 295 LYS N 2867 168 259 296 GLY N 2902 439 260 297 LEU N 2985 316 261 298 GLY N 2962 288 262 299 LYS N 2677 53 263 300 THR N 2877 27 264 301 THR N 2742 92 265 303 ASP N 2687 150 266 305 SER N 2685 85 267 306 ALA N 2766 60 268 307 ASN N 2301 22 269 308 ILE N 2798 88 270 309 SER N 1556 42 271 310 LEU N 2571 90 272 311 ASP N 3004 80 273 312 GLY N 2577 50 274 313 VAL N 2262 61 275 314 ASP N 2559 65 276 315 VAL N 3005 180 277 317 LEU N 2214 72 278 318 GLY N 2410 72 279 319 THR N 2591 68 280 320 GLY N 2807 150 281 321 ILE N 2618 133 282 322 SER N 2769 68 283 323 SER N 2349 121 284 324 GLY N 2412 136 285 325 VAL N 2691 37 286 327 ASP N 2114 247 287 328 THR N 2510 57 288 329 SER N 2094 159 289 330 LEU N 2316 43 290 331 LEU N 2766 445 291 332 TYR N 2570 311 292 333 ASN N 2045 94 293 334 GLU N 2797 170 294 335 TYR N 2992 173 295 336 ILE N 3057 106 296 338 TYR N 2914 159 297 339 ASP N 2850 39 298 340 ILE N 2019 146 299 341 ALA N 2619 77 300 342 GLN N 2839 106 301 343 VAL N 2665 89 302 344 ASN N 2973 153 303 345 LEU N 3513 514 304 346 LYS N 2573 27 305 347 TYR N 3230 299 306 348 LEU N 2872 102 307 349 LEU N 2939 104 308 350 LYS N 3191 103 309 351 LEU N 2891 119 310 352 LYS N 3057 127 311 353 PHE N 2471 196 312 354 ASN N 3053 95 313 355 PHE N 2719 159 314 356 LYS N 1859 48 315 357 THR N 1203 47 316 358 SER N 894 20 317 359 LEU N 838 19 stop_ save_ save_heteronuclear_T1rho_list_1 _Saveframe_category T1rho_relaxation _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. ; loop_ _Sample_label $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _T1rho_coherence_type Nz _T1rho_value_units ms _Text_data_format . _Text_data . loop_ _T1rho_ID _Residue_seq_code _Residue_label _Atom_name _T1rho_value _T1rho_value_error 1 3 VAL N 169.49 6.15 2 6 GLY N 72.26 1.39 3 7 THR N 70.63 0.67 4 8 LYS N 43.86 1.73 5 9 SER N 38.15 0.89 6 10 LYS N 31.52 0.46 7 11 LEU N 47.78 2.39 8 15 VAL N 22.89 0.35 9 16 GLN N 23.65 0.25 10 17 ASP N 25.11 0.19 11 18 LEU N 20.71 0.77 12 19 ILE N 23.27 0.66 13 20 LYS N 22.78 0.44 14 21 MET N 23.73 0.59 15 22 ILE N 18.91 0.20 16 23 PHE N 23.26 0.42 17 24 ASP N 29.22 0.53 18 25 VAL N 22.80 0.30 19 26 GLU N 22.62 0.62 20 27 SER N 25.07 0.40 21 28 MET N 22.24 0.60 22 29 LYS N 25.91 0.08 23 30 LYS N 22.93 0.59 24 31 ALA N 22.10 0.45 25 32 MET N 24.90 0.66 26 33 VAL N 23.64 0.24 27 34 GLU N 21.62 0.47 28 35 TYR N 25.43 0.29 29 36 GLU N 18.82 0.26 30 37 ILE N 23.53 0.88 31 38 ASP N 23.73 0.81 32 39 LEU N 25.60 0.53 33 40 GLN N 24.00 0.42 34 41 LYS N 28.18 0.55 35 42 MET N 28.05 0.45 36 44 LEU N 24.79 0.37 37 46 LYS N 22.54 0.24 38 47 LEU N 25.63 0.33 39 48 SER N 23.34 0.83 40 49 LYS N 20.69 0.41 41 50 ARG N 25.42 0.20 42 51 GLN N 23.16 0.53 43 52 ILE N 23.64 0.24 44 53 GLN N 23.83 0.36 45 54 ALA N 23.85 0.62 46 55 ALA N 22.52 0.23 47 56 TYR N 23.77 0.80 48 57 SER N 26.43 0.67 49 58 ILE N 22.84 0.45 50 59 LEU N 23.50 0.37 51 60 SER N 23.97 0.39 52 61 GLU N 24.17 0.19 53 62 VAL N 22.55 0.18 54 63 GLN N 23.30 0.47 55 64 GLN N 24.36 0.70 56 65 ALA N 23.16 0.33 57 66 VAL N 24.62 0.58 58 67 SER N 25.68 1.26 59 68 GLN N 26.23 0.22 60 69 GLY N 31.91 0.53 61 70 SER N 37.48 0.59 62 71 SER N 47.68 0.95 63 72 ASP N 24.52 0.33 64 73 SER N 23.97 0.55 65 74 GLN N 25.65 0.24 66 75 ILE N 26.75 0.57 67 76 LEU N 22.56 0.28 68 77 ASP N 23.38 0.39 69 78 LEU N 23.70 0.41 70 79 SER N 29.19 0.94 71 80 ASN N 22.12 0.45 72 81 ARG N 23.41 0.52 73 82 PHE N 24.47 0.60 74 83 TYR N 23.89 0.76 75 84 THR N 25.32 0.57 76 85 LEU N 24.43 0.30 77 86 ILE N 24.39 0.57 78 88 HIS N 23.39 0.61 79 89 ASP N 21.95 0.27 80 90 PHE N 32.17 0.28 81 91 GLY N 29.11 0.53 82 93 LYS N 25.56 0.48 83 94 LYS N 34.05 0.32 84 97 LEU N 27.46 0.53 85 98 LEU N 26.24 0.65 86 99 ASN N 32.17 0.20 87 100 ASN N 25.09 0.54 88 101 ALA N 21.68 1.19 89 102 ASP N 25.23 0.41 90 103 SER N 24.46 0.48 91 104 VAL N 24.26 0.26 92 105 GLN N 23.12 1.04 93 106 ALA N 23.55 0.51 94 107 LYS N 23.20 1.04 95 108 ALA N 21.98 0.45 96 109 GLU N 24.19 0.46 97 110 MET N 23.18 0.48 98 111 ALA N 25.30 0.82 99 112 ASP N 24.13 0.21 100 113 ASN N 24.01 0.44 101 114 LEU N 23.21 0.45 102 116 ASP N 23.63 0.60 103 117 ILE N 21.23 0.44 104 118 GLU N 22.02 0.34 105 119 VAL N 24.01 0.52 106 120 ALA N 22.81 0.34 107 121 TYR N 21.58 0.48 108 122 SER N 22.89 0.21 109 123 LEU N 23.98 0.46 110 124 LEU N 26.02 0.49 111 125 ARG N 26.48 1.18 112 126 GLY N 43.36 1.28 113 127 GLY N 78.77 0.93 114 128 SER N 60.46 3.48 115 129 ASP N 47.85 2.38 116 130 ASP N 60.63 0.72 117 132 SER N 38.02 0.68 118 133 LYS N 33.44 0.50 119 134 ASP N 27.32 0.48 120 136 ILE N 24.01 0.78 121 137 ASP N 24.72 0.38 122 138 VAL N 24.87 0.31 123 139 ASN N 25.41 0.39 124 140 TYR N 23.75 0.62 125 141 GLU N 25.56 0.35 126 142 LYS N 25.63 0.36 127 143 LEU N 25.54 0.31 128 144 LYS N 24.82 0.36 129 145 THR N 25.05 0.29 130 146 ASP N 22.93 0.54 131 147 ILE N 24.33 0.30 132 148 LYS N 23.88 0.36 133 149 VAL N 25.51 0.42 134 150 VAL N 23.56 0.35 135 151 ASP N 25.70 0.35 136 152 ARG N 24.80 0.79 137 153 ASP N 25.77 0.43 138 154 SER N 31.19 0.36 139 155 GLU N 23.83 0.38 140 156 GLU N 24.52 0.09 141 157 ALA N 23.28 0.44 142 158 GLU N 24.37 0.37 143 159 ILE N 23.80 0.40 144 160 ILE N 23.78 0.69 145 161 ARG N 23.81 0.50 146 162 LYS N 24.50 1.42 147 163 TYR N 28.43 0.39 148 164 VAL N 22.73 0.59 149 165 LYS N 16.62 0.73 150 166 ASN N 22.12 0.75 151 167 THR N 20.92 0.62 152 168 HIS N 12.45 0.67 153 174 ALA N 25.89 0.40 154 175 TYR N 25.35 0.40 155 176 ASP N 24.06 0.52 156 178 GLU N 25.76 0.31 157 179 VAL N 26.38 0.39 158 180 ILE N 22.84 0.36 159 181 ASP N 28.14 0.79 160 182 ILE N 27.96 0.35 161 183 PHE N 23.17 1.41 162 184 LYS N 22.91 0.37 163 185 ILE N 23.65 0.74 164 186 GLU N 25.51 0.45 165 187 ARG N 23.79 1.33 166 188 GLU N 24.29 0.63 167 189 GLY N 23.80 0.86 168 190 GLU N 21.55 0.55 169 191 CYS N 23.96 0.56 170 192 GLN N 24.77 0.44 171 193 ARG N 23.12 0.88 172 194 TYR N 22.41 0.41 173 195 LYS N 23.75 0.29 174 197 PHE N 25.05 0.36 175 198 LYS N 25.55 0.48 176 199 GLN N 27.39 0.18 177 200 LEU N 23.36 0.24 178 201 HIS N 23.86 0.47 179 202 ASN N 27.12 0.41 180 203 ARG N 25.70 0.57 181 204 ARG N 23.60 0.39 182 205 LEU N 26.77 0.41 183 206 LEU N 22.24 0.37 184 207 TRP N 26.95 0.28 185 208 HIS N 23.21 1.37 186 209 GLY N 29.64 1.39 187 210 SER N 25.29 0.72 188 211 ARG N 24.88 1.49 189 212 THR N 24.34 0.72 190 213 THR N 24.18 0.26 191 214 ASN N 25.18 0.54 192 215 PHE N 23.13 0.61 193 216 ALA N 22.56 0.16 194 217 GLY N 23.91 0.49 195 218 ILE N 26.14 0.77 196 219 LEU N 23.50 0.22 197 220 SER N 26.01 0.56 198 221 GLN N 24.57 0.40 199 222 GLY N 23.43 0.31 200 223 LEU N 39.19 1.42 201 224 ARG N 34.92 1.43 202 225 ILE N 26.91 0.50 203 226 ALA N 23.55 0.33 204 229 GLU N 25.41 0.41 205 230 ALA N 23.74 0.43 206 234 GLY N 26.19 0.33 207 235 TYR N 24.21 0.36 208 237 PHE N 21.95 2.54 209 238 GLY N 24.15 0.97 210 239 LYS N 25.99 1.23 211 240 GLY N 31.19 0.68 212 241 ILE N 22.55 0.14 213 242 TYR N 23.34 0.37 214 244 ALA N 21.66 1.54 215 245 ASP N 22.29 1.68 216 246 MET N 28.48 0.62 217 247 VAL N 23.83 0.64 218 249 LYS N 20.09 1.26 219 251 ALA N 25.50 0.62 220 252 ASN N 21.15 0.75 221 253 TYR N 24.94 0.79 222 254 CYS N 24.49 0.62 223 255 HIS N 25.57 0.70 224 256 THR N 23.55 0.43 225 257 SER N 27.32 1.37 226 258 GLN N 24.98 0.99 227 259 GLY N 27.11 1.17 228 260 ASP N 28.41 0.62 229 262 ILE N 24.47 0.40 230 263 GLY N 23.36 0.81 231 264 LEU N 24.52 0.55 232 265 ILE N 26.61 0.59 233 267 LEU N 24.20 0.86 234 268 GLY N 24.80 0.47 235 269 GLU N 23.96 0.72 236 270 VAL N 23.04 1.45 237 271 ALA N 24.02 0.52 238 272 LEU N 25.54 0.44 239 273 GLY N 23.52 0.26 240 274 ASN N 25.44 1.02 241 275 MET N 25.93 0.48 242 276 TYR N 24.63 0.62 243 277 GLU N 25.59 0.80 244 278 LEU N 20.06 0.62 245 279 LYS N 26.14 0.57 246 280 HIS N 28.43 0.94 247 281 ALA N 31.86 0.52 248 282 SER N 25.48 1.39 249 284 ILE N 32.96 1.48 250 286 LYS N 34.35 0.90 251 287 LEU N 29.45 0.44 252 289 LYS N 23.75 0.38 253 290 GLY N 21.01 0.89 254 291 LYS N 25.51 0.59 255 292 HIS N 26.56 0.34 256 293 SER N 23.98 0.87 257 294 VAL N 24.86 0.58 258 295 LYS N 24.64 0.39 259 296 GLY N 26.20 0.84 260 297 LEU N 22.34 1.27 261 298 GLY N 28.66 0.97 262 299 LYS N 23.31 0.52 263 300 THR N 24.86 0.35 264 301 THR N 24.53 0.21 265 303 ASP N 24.96 0.83 266 305 SER N 24.09 0.67 267 306 ALA N 22.50 0.28 268 307 ASN N 27.50 0.29 269 308 ILE N 24.31 0.14 270 309 SER N 46.59 0.70 271 310 LEU N 26.16 0.57 272 311 ASP N 24.02 0.81 273 312 GLY N 27.37 0.31 274 313 VAL N 25.36 0.37 275 314 ASP N 23.37 0.86 276 315 VAL N 25.38 0.30 277 317 LEU N 40.32 2.33 278 318 GLY N 24.97 0.60 279 319 THR N 24.87 0.24 280 320 GLY N 24.69 0.45 281 321 ILE N 25.96 0.41 282 322 SER N 27.65 0.74 283 323 SER N 25.33 0.46 284 324 GLY N 27.25 0.84 285 325 VAL N 24.69 0.59 286 327 ASP N 28.51 1.30 287 328 THR N 34.43 0.40 288 329 SER N 27.95 0.24 289 330 LEU N 24.01 0.34 290 331 LEU N 23.23 0.74 291 332 TYR N 25.20 1.25 292 333 ASN N 24.26 1.18 293 334 GLU N 23.25 0.46 294 335 TYR N 24.22 0.48 295 336 ILE N 23.43 0.37 296 338 TYR N 23.12 0.94 297 339 ASP N 24.25 0.82 298 340 ILE N 28.13 0.56 299 341 ALA N 21.72 0.40 300 342 GLN N 25.21 0.42 301 343 VAL N 24.89 0.67 302 344 ASN N 24.14 0.58 303 345 LEU N 25.70 0.55 304 346 LYS N 21.89 0.79 305 347 TYR N 21.91 0.49 306 348 LEU N 23.60 0.52 307 349 LEU N 23.25 0.45 308 350 LYS N 24.00 0.63 309 351 LEU N 26.22 1.13 310 352 LYS N 25.06 0.52 311 353 PHE N 25.91 1.72 312 354 ASN N 26.42 0.45 313 355 PHE N 30.73 0.69 314 356 LYS N 37.85 1.23 315 357 THR N 68.23 2.80 316 358 SER N 134.79 8.69 317 359 LEU N 241.30 7.91 318 360 TRP N 329.95 6.72 stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details ; The pulse sequences used are those described in: Lakomek et al. (2012), J. Biomol. NMR, 53, 209-21. ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name 'PARP-1_CAT_domain L765A mutant' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 VAL -0.498 0.007 4 ASN 0.512 0.015 6 GLY 0.346 0.034 7 THR 0.366 0.006 8 LYS 0.546 0.007 9 SER 0.497 0.013 10 LYS 0.551 0.014 11 LEU 0.426 0.011 15 VAL 0.803 0.022 16 GLN 0.802 0.035 17 ASP 0.807 0.018 18 LEU 0.803 0.022 19 ILE 0.827 0.023 20 LYS 0.721 0.028 21 MET 0.802 0.013 22 ILE 0.754 0.053 23 PHE 0.893 0.023 24 ASP 0.371 0.009 25 VAL 0.775 0.019 26 GLU 0.778 0.013 27 SER 0.712 0.017 28 MET 0.679 0.023 29 LYS 0.703 0.007 30 LYS 0.766 0.012 31 ALA 0.809 0.012 32 MET 0.750 0.019 33 VAL 0.873 0.021 34 GLU 0.777 0.011 35 TYR 0.761 0.016 36 GLU 0.808 0.035 37 ILE 0.801 0.015 38 ASP 0.731 0.012 39 LEU 0.685 0.018 40 GLN 0.663 0.012 41 LYS 0.645 0.017 42 MET 0.733 0.015 44 LEU 0.818 0.011 46 LYS 0.763 0.019 47 LEU 0.610 0.016 48 SER 0.797 0.017 49 LYS 0.636 0.033 50 ARG 0.748 0.037 51 GLN 0.759 0.015 52 ILE 0.794 0.027 53 GLN 0.810 0.011 54 ALA 0.727 0.013 55 ALA 0.800 0.011 56 TYR 0.836 0.022 57 SER 0.771 0.009 58 ILE 0.816 0.022 59 LEU 0.881 0.028 60 SER 0.771 0.018 61 GLU 0.737 0.013 62 VAL 0.820 0.018 63 GLN 0.805 0.020 64 GLN 0.729 0.013 65 ALA 0.793 0.013 66 VAL 0.820 0.015 67 SER 0.731 0.013 68 GLN 0.678 0.007 69 GLY 0.445 0.007 70 SER 0.489 0.005 71 SER 0.335 0.008 72 ASP 0.826 0.027 73 SER 0.781 0.014 74 GLN 0.613 0.010 75 ILE 0.685 0.014 76 LEU 0.749 0.014 77 ASP 0.739 0.010 78 LEU 0.783 0.015 79 SER 0.728 0.016 80 ASN 0.794 0.014 81 ARG 0.821 0.018 82 PHE 0.777 0.018 83 TYR 0.815 0.017 84 THR 0.760 0.015 85 LEU 0.760 0.016 86 ILE 0.729 0.015 88 HIS 0.789 0.078 89 ASP 0.754 0.020 90 PHE 0.179 0.010 91 GLY 0.402 0.006 93 LYS 0.295 0.008 94 LYS 0.195 0.006 97 LEU 0.561 0.011 98 LEU 0.766 0.031 99 ASN 0.571 0.009 100 ASN 0.543 0.008 101 ALA 0.719 0.078 102 ASP 0.701 0.011 103 SER 0.735 0.012 104 VAL 0.807 0.016 105 GLN 0.849 0.032 106 ALA 0.747 0.013 107 LYS 0.875 0.028 108 ALA 0.801 0.019 109 GLU 0.827 0.018 110 MET 0.925 0.029 111 ALA 0.877 0.019 112 ASP 0.878 0.018 113 ASN 0.774 0.020 114 LEU 0.839 0.027 116 ASP 0.886 0.020 117 ILE 0.847 0.030 118 GLU 0.854 0.025 119 VAL 0.893 0.023 120 ALA 0.881 0.020 121 TYR 0.798 0.021 122 SER 0.762 0.017 123 LEU 0.825 0.020 124 LEU 0.787 0.015 125 ARG 0.655 0.009 126 GLY 0.571 0.011 127 GLY 0.470 0.012 128 SER 0.279 0.028 129 ASP 0.426 0.011 130 ASP 0.231 0.004 132 SER 0.439 0.019 133 LYS 0.407 0.005 134 ASP 0.558 0.014 136 ILE 0.682 0.017 137 ASP 0.681 0.019 138 VAL 0.541 0.040 139 ASN 0.738 0.011 140 TYR 0.810 0.021 141 GLU 0.795 0.009 142 LYS 0.813 0.020 143 LEU 0.768 0.020 144 LYS 0.736 0.015 145 THR 0.858 0.014 146 ASP 0.745 0.023 147 ILE 0.829 0.023 148 LYS 0.868 0.022 149 VAL 0.724 0.012 150 VAL 0.693 0.022 151 ASP 0.697 0.014 152 ARG 0.684 0.021 153 ASP 0.704 0.008 154 SER 0.221 0.008 155 GLU 0.714 0.018 156 GLU 0.638 0.012 157 ALA 0.742 0.014 158 GLU 0.819 0.014 159 ILE 0.695 0.019 160 ILE 0.770 0.024 161 ARG 0.857 0.019 162 LYS 0.826 0.033 163 TYR 0.735 0.019 164 VAL 0.866 0.022 165 LYS 0.867 0.088 166 ASN 0.798 0.039 167 THR 0.955 0.047 168 HIS 0.698 0.096 174 ALA 0.754 0.029 175 TYR 0.537 0.012 176 ASP 0.806 0.032 178 GLU 0.632 0.019 179 VAL 0.679 0.016 180 ILE 0.784 0.031 181 ASP 0.780 0.021 182 ILE 0.619 0.042 183 PHE 0.819 0.053 184 LYS 0.806 0.022 185 ILE 0.803 0.028 186 GLU 0.791 0.030 187 ARG 0.696 0.062 188 GLU 0.909 0.025 189 GLY 0.772 0.054 190 GLU 0.771 0.017 191 CYS 0.745 0.020 192 GLN 0.769 0.016 193 ARG 0.788 0.020 194 TYR 0.749 0.014 195 LYS 0.718 0.019 197 PHE 0.767 0.022 198 LYS 0.691 0.015 199 GLN 0.485 0.012 200 LEU 0.732 0.014 201 HIS 0.885 0.035 202 ASN 0.799 0.018 203 ARG 0.709 0.011 204 ARG 0.820 0.020 205 LEU 0.775 0.028 206 LEU 0.852 0.049 207 TRP 0.755 0.015 208 HIS 0.653 0.059 209 GLY 0.868 0.035 210 SER 0.531 0.048 211 ARG 0.638 0.027 212 THR 0.821 0.026 213 THR 0.794 0.017 214 ASN 0.806 0.028 215 PHE 0.809 0.033 216 ALA 0.848 0.022 217 GLY 0.779 0.024 218 ILE 0.683 0.014 219 LEU 0.824 0.030 220 SER 0.818 0.023 221 GLN 0.860 0.021 222 GLY 0.829 0.027 223 LEU 0.434 0.029 224 ARG 0.434 0.032 225 ILE 0.851 0.034 226 ALA 0.721 0.020 229 GLU 0.720 0.017 230 ALA 0.750 0.014 234 GLY 0.768 0.033 235 TYR 0.728 0.021 237 PHE 0.780 0.156 238 GLY 0.676 0.038 239 LYS 0.728 0.055 240 GLY 0.612 0.022 241 ILE 0.769 0.023 242 TYR 0.837 0.027 243 PHE 0.604 0.108 244 ALA 0.734 0.066 245 ASP 0.937 0.180 246 MET 0.692 0.021 247 VAL 0.817 0.074 249 LYS 0.738 0.064 250 SER 0.513 0.072 251 ALA 0.716 0.048 252 ASN 0.810 0.057 253 TYR 0.684 0.035 254 CYS 0.754 0.050 255 HIS 0.780 0.034 256 THR 0.807 0.030 257 SER 0.778 0.010 258 GLN 0.568 0.025 259 GLY 0.629 0.055 260 ASP 0.538 0.007 262 ILE 0.653 0.008 263 GLY 0.783 0.033 264 LEU 0.858 0.047 265 ILE 0.909 0.034 267 LEU 0.780 0.023 268 GLY 0.833 0.050 269 GLU 0.836 0.034 270 VAL 0.727 0.065 271 ALA 0.881 0.027 272 LEU 0.731 0.031 273 GLY 0.736 0.024 274 ASN 0.899 0.045 275 MET 0.829 0.024 276 TYR 0.741 0.039 277 GLU 0.859 0.022 278 LEU 1.020 0.163 279 LYS 0.706 0.049 280 HIS 0.621 0.022 281 ALA 0.512 0.037 282 SER 0.463 0.028 284 ILE 0.230 0.052 286 LYS 0.354 0.108 287 LEU 0.379 0.016 289 LYS 0.702 0.014 290 GLY 0.829 0.088 291 LYS 0.714 0.010 292 HIS 0.788 0.036 293 SER 0.903 0.020 294 VAL 0.937 0.048 295 LYS 0.799 0.040 296 GLY 0.611 0.048 297 LEU 0.944 0.076 298 GLY 0.989 0.082 299 LYS 0.745 0.018 300 THR 0.765 0.016 301 THR 0.817 0.024 303 ASP 0.849 0.049 305 SER 0.797 0.013 306 ALA 0.825 0.015 307 ASN 0.594 0.008 308 ILE 0.855 0.021 309 SER 0.362 0.003 310 LEU 0.695 0.015 311 ASP 0.839 0.024 312 GLY 0.633 0.012 313 VAL 0.612 0.009 314 ASP 0.788 0.020 315 VAL 0.806 0.023 317 LEU 0.532 0.027 318 GLY 0.765 0.019 319 THR 0.702 0.019 320 GLY 0.716 0.027 321 ILE 0.815 0.032 322 SER 0.821 0.017 323 SER 0.622 0.015 324 GLY 0.614 0.027 325 VAL 0.743 0.016 327 ASP 0.426 0.084 328 THR 0.405 0.008 329 SER 0.666 0.029 330 LEU 0.686 0.029 331 LEU 0.702 0.065 332 TYR 0.841 0.039 333 ASN 0.762 0.070 334 GLU 0.818 0.016 335 TYR 0.915 0.075 336 ILE 0.871 0.051 338 TYR 0.817 0.064 339 ASP 0.785 0.015 340 ILE 0.664 0.039 341 ALA 0.803 0.023 342 GLN 0.845 0.021 343 VAL 0.898 0.016 344 ASN 0.795 0.021 345 LEU 0.853 0.059 346 LYS 0.762 0.011 347 TYR 0.794 0.036 348 LEU 0.901 0.024 349 LEU 0.758 0.027 350 LYS 0.855 0.021 351 LEU 0.731 0.041 352 LYS 0.682 0.035 353 PHE 0.742 0.053 354 ASN 0.734 0.019 355 PHE 0.624 0.025 356 LYS 0.447 0.011 357 THR 0.405 0.030 358 SER 0.210 0.016 359 LEU -0.074 0.003 360 TRP -0.221 0.001 stop_ save_