data_50459 ####################### # 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 L765F mutant ; _BMRB_accession_number 50459 _BMRB_flat_file_name bmr50459.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 L765F 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" 324 "15N chemical shifts" 324 "T1 relaxation values" 308 "T1rho relaxation values" 304 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' 50460 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain L765A 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_L765F_mutant _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PARP-1_CAT_domain L765F 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 ADSVQAKAEMFDNLLDIEVA 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 PHE 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_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III HD' _Field_strength 950 _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 L765F 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 123.317 0.1 1 3 658 4 ASN H H 8.674 0.02 1 4 658 4 ASN N N 124.683 0.1 1 5 660 6 GLY H H 8.976 0.02 1 6 660 6 GLY N N 110.721 0.1 1 7 661 7 THR H H 7.986 0.02 1 8 661 7 THR N N 113.477 0.1 1 9 662 8 LYS H H 8.465 0.02 1 10 662 8 LYS N N 122.533 0.1 1 11 663 9 SER H H 8.677 0.02 1 12 663 9 SER N N 117.319 0.1 1 13 664 10 LYS H H 9.567 0.02 1 14 664 10 LYS N N 128.121 0.1 1 15 665 11 LEU H H 8.490 0.02 1 16 665 11 LEU N N 123.200 0.1 1 17 667 13 LYS H H 9.434 0.02 1 18 667 13 LYS N N 127.049 0.1 1 19 669 15 VAL H H 7.147 0.02 1 20 669 15 VAL N N 114.905 0.1 1 21 670 16 GLN H H 8.041 0.02 1 22 670 16 GLN N N 119.755 0.1 1 23 671 17 ASP H H 8.487 0.02 1 24 671 17 ASP N N 116.978 0.1 1 25 672 18 LEU H H 7.485 0.02 1 26 672 18 LEU N N 123.115 0.1 1 27 673 19 ILE H H 8.206 0.02 1 28 673 19 ILE N N 119.244 0.1 1 29 674 20 LYS H H 8.231 0.02 1 30 674 20 LYS N N 118.395 0.1 1 31 675 21 MET H H 7.557 0.02 1 32 675 21 MET N N 116.370 0.1 1 33 676 22 ILE H H 8.087 0.02 1 34 676 22 ILE N N 114.472 0.1 1 35 677 23 PHE H H 7.506 0.02 1 36 677 23 PHE N N 117.874 0.1 1 37 678 24 ASP H H 6.870 0.02 1 38 678 24 ASP N N 118.818 0.1 1 39 679 25 VAL H H 8.728 0.02 1 40 679 25 VAL N N 129.615 0.1 1 41 680 26 GLU H H 8.431 0.02 1 42 680 26 GLU N N 121.323 0.1 1 43 681 27 SER H H 7.977 0.02 1 44 681 27 SER N N 116.867 0.1 1 45 682 28 MET H H 7.515 0.02 1 46 682 28 MET N N 122.529 0.1 1 47 683 29 LYS H H 8.011 0.02 1 48 683 29 LYS N N 117.994 0.1 1 49 684 30 LYS H H 8.211 0.02 1 50 684 30 LYS N N 118.393 0.1 1 51 685 31 ALA H H 7.568 0.02 1 52 685 31 ALA N N 120.958 0.1 1 53 686 32 MET H H 7.390 0.02 1 54 686 32 MET N N 114.543 0.1 1 55 687 33 VAL H H 8.290 0.02 1 56 687 33 VAL N N 119.764 0.1 1 57 688 34 GLU H H 8.213 0.02 1 58 688 34 GLU N N 123.980 0.1 1 59 689 35 TYR H H 7.458 0.02 1 60 689 35 TYR N N 117.872 0.1 1 61 690 36 GLU H H 7.971 0.02 1 62 690 36 GLU N N 110.608 0.1 1 63 691 37 ILE H H 7.467 0.02 1 64 691 37 ILE N N 118.547 0.1 1 65 692 38 ASP H H 8.054 0.02 1 66 692 38 ASP N N 124.269 0.1 1 67 693 39 LEU H H 8.200 0.02 1 68 693 39 LEU N N 127.837 0.1 1 69 694 40 GLN H H 8.206 0.02 1 70 694 40 GLN N N 116.217 0.1 1 71 695 41 LYS H H 7.080 0.02 1 72 695 41 LYS N N 117.543 0.1 1 73 696 42 MET H H 8.490 0.02 1 74 696 42 MET N N 122.015 0.1 1 75 698 44 LEU H H 8.319 0.02 1 76 698 44 LEU N N 120.830 0.1 1 77 700 46 LYS H H 7.949 0.02 1 78 700 46 LYS N N 119.220 0.1 1 79 703 49 LYS H H 8.831 0.02 1 80 703 49 LYS N N 124.576 0.1 1 81 704 50 ARG H H 8.332 0.02 1 82 704 50 ARG N N 118.103 0.1 1 83 705 51 GLN H H 7.691 0.02 1 84 705 51 GLN N N 120.764 0.1 1 85 706 52 ILE H H 7.758 0.02 1 86 706 52 ILE N N 119.591 0.1 1 87 707 53 GLN H H 8.421 0.02 1 88 707 53 GLN N N 118.106 0.1 1 89 708 54 ALA H H 7.900 0.02 1 90 708 54 ALA N N 121.272 0.1 1 91 709 55 ALA H H 8.135 0.02 1 92 709 55 ALA N N 123.670 0.1 1 93 710 56 TYR H H 8.518 0.02 1 94 710 56 TYR N N 118.790 0.1 1 95 711 57 SER H H 7.979 0.02 1 96 711 57 SER N N 113.730 0.1 1 97 712 58 ILE H H 7.891 0.02 1 98 712 58 ILE N N 122.668 0.1 1 99 713 59 LEU H H 8.435 0.02 1 100 713 59 LEU N N 119.590 0.1 1 101 714 60 SER H H 8.485 0.02 1 102 714 60 SER N N 115.994 0.1 1 103 715 61 GLU H H 8.003 0.02 1 104 715 61 GLU N N 124.253 0.1 1 105 716 62 VAL H H 8.936 0.02 1 106 716 62 VAL N N 122.731 0.1 1 107 717 63 GLN H H 8.363 0.02 1 108 717 63 GLN N N 119.210 0.1 1 109 718 64 GLN H H 7.803 0.02 1 110 718 64 GLN N N 119.043 0.1 1 111 719 65 ALA H H 8.122 0.02 1 112 719 65 ALA N N 123.353 0.1 1 113 720 66 VAL H H 8.799 0.02 1 114 720 66 VAL N N 118.121 0.1 1 115 721 67 SER H H 8.095 0.02 1 116 721 67 SER N N 116.075 0.1 1 117 722 68 GLN H H 7.982 0.02 1 118 722 68 GLN N N 117.965 0.1 1 119 723 69 GLY H H 7.739 0.02 1 120 723 69 GLY N N 108.897 0.1 1 121 724 70 SER H H 8.303 0.02 1 122 724 70 SER N N 115.610 0.1 1 123 725 71 SER H H 8.618 0.02 1 124 725 71 SER N N 116.990 0.1 1 125 726 72 ASP H H 8.833 0.02 1 126 726 72 ASP N N 122.709 0.1 1 127 727 73 SER H H 8.491 0.02 1 128 727 73 SER N N 115.043 0.1 1 129 728 74 GLN H H 7.762 0.02 1 130 728 74 GLN N N 123.427 0.1 1 131 729 75 ILE H H 7.944 0.02 1 132 729 75 ILE N N 119.810 0.1 1 133 730 76 LEU H H 8.428 0.02 1 134 730 76 LEU N N 125.049 0.1 1 135 731 77 ASP H H 7.827 0.02 1 136 731 77 ASP N N 119.047 0.1 1 137 732 78 LEU H H 8.171 0.02 1 138 732 78 LEU N N 118.935 0.1 1 139 733 79 SER H H 8.296 0.02 1 140 733 79 SER N N 115.230 0.1 1 141 734 80 ASN H H 8.714 0.02 1 142 734 80 ASN N N 119.394 0.1 1 143 735 81 ARG H H 8.454 0.02 1 144 735 81 ARG N N 121.842 0.1 1 145 736 82 PHE H H 8.463 0.02 1 146 736 82 PHE N N 122.162 0.1 1 147 737 83 TYR H H 8.290 0.02 1 148 737 83 TYR N N 115.615 0.1 1 149 738 84 THR H H 7.837 0.02 1 150 738 84 THR N N 115.550 0.1 1 151 739 85 LEU H H 7.367 0.02 1 152 739 85 LEU N N 123.024 0.1 1 153 740 86 ILE H H 7.900 0.02 1 154 740 86 ILE N N 116.988 0.1 1 155 742 88 HIS H H 9.378 0.02 1 156 742 88 HIS N N 123.820 0.1 1 157 743 89 ASP H H 8.594 0.02 1 158 743 89 ASP N N 121.412 0.1 1 159 744 90 PHE H H 8.572 0.02 1 160 744 90 PHE N N 122.766 0.1 1 161 745 91 GLY H H 8.729 0.02 1 162 745 91 GLY N N 111.386 0.1 1 163 746 92 MET H H 9.090 0.02 1 164 746 92 MET N N 124.229 0.1 1 165 747 93 LYS H H 7.828 0.02 1 166 747 93 LYS N N 120.997 0.1 1 167 748 94 LYS H H 8.190 0.02 1 168 748 94 LYS N N 122.254 0.1 1 169 751 97 LEU H H 8.419 0.02 1 170 751 97 LEU N N 123.555 0.1 1 171 752 98 LEU H H 7.913 0.02 1 172 752 98 LEU N N 123.587 0.1 1 173 753 99 ASN H H 7.378 0.02 1 174 753 99 ASN N N 114.158 0.1 1 175 754 100 ASN H H 7.481 0.02 1 176 754 100 ASN N N 112.891 0.1 1 177 755 101 ALA H H 9.109 0.02 1 178 755 101 ALA N N 124.332 0.1 1 179 756 102 ASP H H 8.443 0.02 1 180 756 102 ASP N N 118.546 0.1 1 181 757 103 SER H H 8.303 0.02 1 182 757 103 SER N N 117.035 0.1 1 183 758 104 VAL H H 7.352 0.02 1 184 758 104 VAL N N 121.903 0.1 1 185 759 105 GLN H H 8.127 0.02 1 186 759 105 GLN N N 118.913 0.1 1 187 760 106 ALA H H 8.133 0.02 1 188 760 106 ALA N N 120.564 0.1 1 189 761 107 LYS H H 7.902 0.02 1 190 761 107 LYS N N 116.340 0.1 1 191 762 108 ALA H H 8.556 0.02 1 192 762 108 ALA N N 123.610 0.1 1 193 763 109 GLU H H 8.107 0.02 1 194 763 109 GLU N N 118.529 0.1 1 195 764 110 MET H H 7.545 0.02 1 196 764 110 MET N N 119.267 0.1 1 197 765 111 PHE H H 8.117 0.02 1 198 765 111 PHE N N 118.532 0.1 1 199 766 112 ASP H H 8.382 0.02 1 200 766 112 ASP N N 121.085 0.1 1 201 767 113 ASN H H 7.490 0.02 1 202 767 113 ASN N N 116.845 0.1 1 203 768 114 LEU H H 8.935 0.02 1 204 768 114 LEU N N 120.406 0.1 1 205 769 115 LEU H H 8.673 0.02 1 206 769 115 LEU N N 119.515 0.1 1 207 770 116 ASP H H 7.150 0.02 1 208 770 116 ASP N N 119.334 0.1 1 209 771 117 ILE H H 8.485 0.02 1 210 771 117 ILE N N 127.791 0.1 1 211 772 118 GLU H H 8.580 0.02 1 212 772 118 GLU N N 120.921 0.1 1 213 773 119 VAL H H 7.615 0.02 1 214 773 119 VAL N N 119.245 0.1 1 215 774 120 ALA H H 8.019 0.02 1 216 774 120 ALA N N 122.606 0.1 1 217 775 121 TYR H H 9.192 0.02 1 218 775 121 TYR N N 117.871 0.1 1 219 776 122 SER H H 8.659 0.02 1 220 776 122 SER N N 115.165 0.1 1 221 777 123 LEU H H 8.176 0.02 1 222 777 123 LEU N N 122.819 0.1 1 223 778 124 LEU H H 7.959 0.02 1 224 778 124 LEU N N 119.742 0.1 1 225 779 125 ARG H H 7.779 0.02 1 226 779 125 ARG N N 117.116 0.1 1 227 780 126 GLY H H 7.780 0.02 1 228 780 126 GLY N N 108.277 0.1 1 229 781 127 GLY H H 8.044 0.02 1 230 781 127 GLY N N 107.858 0.1 1 231 782 128 SER H H 8.272 0.02 1 232 782 128 SER N N 115.203 0.1 1 233 783 129 ASP H H 8.476 0.02 1 234 783 129 ASP N N 123.198 0.1 1 235 784 130 ASP H H 8.200 0.02 1 236 784 130 ASP N N 120.731 0.1 1 237 785 131 SER H H 8.607 0.02 1 238 785 131 SER N N 119.659 0.1 1 239 786 132 SER H H 8.697 0.02 1 240 786 132 SER N N 117.411 0.1 1 241 787 133 LYS H H 7.455 0.02 1 242 787 133 LYS N N 122.341 0.1 1 243 788 134 ASP H H 9.007 0.02 1 244 788 134 ASP N N 125.778 0.1 1 245 790 136 ILE H H 8.939 0.02 1 246 790 136 ILE N N 117.860 0.1 1 247 791 137 ASP H H 7.339 0.02 1 248 791 137 ASP N N 121.112 0.1 1 249 792 138 VAL H H 7.843 0.02 1 250 792 138 VAL N N 121.192 0.1 1 251 793 139 ASN H H 8.004 0.02 1 252 793 139 ASN N N 118.823 0.1 1 253 794 140 TYR H H 8.529 0.02 1 254 794 140 TYR N N 119.200 0.1 1 255 795 141 GLU H H 8.301 0.02 1 256 795 141 GLU N N 120.822 0.1 1 257 796 142 LYS H H 7.593 0.02 1 258 796 142 LYS N N 117.262 0.1 1 259 797 143 LEU H H 7.419 0.02 1 260 797 143 LEU N N 113.729 0.1 1 261 798 144 LYS H H 7.545 0.02 1 262 798 144 LYS N N 114.431 0.1 1 263 799 145 THR H H 8.387 0.02 1 264 799 145 THR N N 114.435 0.1 1 265 800 146 ASP H H 8.302 0.02 1 266 800 146 ASP N N 128.069 0.1 1 267 801 147 ILE H H 8.091 0.02 1 268 801 147 ILE N N 125.967 0.1 1 269 802 148 LYS H H 8.797 0.02 1 270 802 148 LYS N N 125.874 0.1 1 271 803 149 VAL H H 9.215 0.02 1 272 803 149 VAL N N 123.576 0.1 1 273 804 150 VAL H H 8.687 0.02 1 274 804 150 VAL N N 131.210 0.1 1 275 805 151 ASP H H 8.816 0.02 1 276 805 151 ASP N N 128.354 0.1 1 277 806 152 ARG H H 8.823 0.02 1 278 806 152 ARG N N 127.004 0.1 1 279 807 153 ASP H H 8.503 0.02 1 280 807 153 ASP N N 117.478 0.1 1 281 808 154 SER H H 7.660 0.02 1 282 808 154 SER N N 115.375 0.1 1 283 809 155 GLU H H 9.017 0.02 1 284 809 155 GLU N N 123.630 0.1 1 285 810 156 GLU H H 8.667 0.02 1 286 810 156 GLU N N 117.994 0.1 1 287 811 157 ALA H H 7.409 0.02 1 288 811 157 ALA N N 119.579 0.1 1 289 812 158 GLU H H 7.787 0.02 1 290 812 158 GLU N N 118.334 0.1 1 291 813 159 ILE H H 8.042 0.02 1 292 813 159 ILE N N 120.475 0.1 1 293 814 160 ILE H H 7.737 0.02 1 294 814 160 ILE N N 119.908 0.1 1 295 815 161 ARG H H 8.849 0.02 1 296 815 161 ARG N N 118.241 0.1 1 297 816 162 LYS H H 8.266 0.02 1 298 816 162 LYS N N 121.886 0.1 1 299 817 163 TYR H H 8.436 0.02 1 300 817 163 TYR N N 122.193 0.1 1 301 818 164 VAL H H 8.408 0.02 1 302 818 164 VAL N N 119.566 0.1 1 303 819 165 LYS H H 8.140 0.02 1 304 819 165 LYS N N 117.286 0.1 1 305 820 166 ASN H H 9.230 0.02 1 306 820 166 ASN N N 115.419 0.1 1 307 821 167 THR H H 7.438 0.02 1 308 821 167 THR N N 105.844 0.1 1 309 822 168 HIS H H 7.081 0.02 1 310 822 168 HIS N N 120.306 0.1 1 311 828 174 ALA H H 8.500 0.02 1 312 828 174 ALA N N 122.250 0.1 1 313 829 175 TYR H H 6.940 0.02 1 314 829 175 TYR N N 111.445 0.1 1 315 830 176 ASP H H 8.248 0.02 1 316 830 176 ASP N N 119.215 0.1 1 317 832 178 GLU H H 8.640 0.02 1 318 832 178 GLU N N 122.219 0.1 1 319 833 179 VAL H H 9.166 0.02 1 320 833 179 VAL N N 125.945 0.1 1 321 834 180 ILE H H 9.014 0.02 1 322 834 180 ILE N N 129.522 0.1 1 323 835 181 ASP H H 7.267 0.02 1 324 835 181 ASP N N 114.537 0.1 1 325 836 182 ILE H H 8.629 0.02 1 326 836 182 ILE N N 119.754 0.1 1 327 837 183 PHE H H 9.433 0.02 1 328 837 183 PHE N N 123.396 0.1 1 329 838 184 LYS H H 9.650 0.02 1 330 838 184 LYS N N 126.566 0.1 1 331 839 185 ILE H H 7.867 0.02 1 332 839 185 ILE N N 120.142 0.1 1 333 840 186 GLU H H 8.126 0.02 1 334 840 186 GLU N N 119.839 0.1 1 335 841 187 ARG H H 9.716 0.02 1 336 841 187 ARG N N 131.525 0.1 1 337 842 188 GLU H H 8.883 0.02 1 338 842 188 GLU N N 128.150 0.1 1 339 843 189 GLY H H 9.177 0.02 1 340 843 189 GLY N N 114.758 0.1 1 341 844 190 GLU H H 7.798 0.02 1 342 844 190 GLU N N 124.634 0.1 1 343 845 191 CYS H H 9.137 0.02 1 344 845 191 CYS N N 118.237 0.1 1 345 846 192 GLN H H 8.470 0.02 1 346 846 192 GLN N N 119.739 0.1 1 347 847 193 ARG H H 7.579 0.02 1 348 847 193 ARG N N 120.405 0.1 1 349 848 194 TYR H H 8.187 0.02 1 350 848 194 TYR N N 118.335 0.1 1 351 849 195 LYS H H 7.239 0.02 1 352 849 195 LYS N N 118.103 0.1 1 353 851 197 PHE H H 8.156 0.02 1 354 851 197 PHE N N 115.867 0.1 1 355 852 198 LYS H H 7.342 0.02 1 356 852 198 LYS N N 119.971 0.1 1 357 853 199 GLN H H 7.021 0.02 1 358 853 199 GLN N N 110.735 0.1 1 359 854 200 LEU H H 7.580 0.02 1 360 854 200 LEU N N 124.080 0.1 1 361 855 201 HIS H H 7.805 0.02 1 362 855 201 HIS N N 118.199 0.1 1 363 856 202 ASN H H 8.675 0.02 1 364 856 202 ASN N N 112.817 0.1 1 365 857 203 ARG H H 8.028 0.02 1 366 857 203 ARG N N 118.823 0.1 1 367 858 204 ARG H H 8.427 0.02 1 368 858 204 ARG N N 121.832 0.1 1 369 859 205 LEU H H 8.123 0.02 1 370 859 205 LEU N N 125.211 0.1 1 371 860 206 LEU H H 8.800 0.02 1 372 860 206 LEU N N 126.115 0.1 1 373 861 207 TRP H H 8.648 0.02 1 374 861 207 TRP N N 119.526 0.1 1 375 862 208 HIS H H 8.985 0.02 1 376 862 208 HIS N N 118.178 0.1 1 377 864 210 SER H H 7.406 0.02 1 378 864 210 SER N N 111.818 0.1 1 379 865 211 ARG H H 7.873 0.02 1 380 865 211 ARG N N 121.451 0.1 1 381 866 212 THR H H 9.449 0.02 1 382 866 212 THR N N 119.560 0.1 1 383 867 213 THR H H 7.453 0.02 1 384 867 213 THR N N 106.721 0.1 1 385 868 214 ASN H H 8.035 0.02 1 386 868 214 ASN N N 118.082 0.1 1 387 869 215 PHE H H 7.770 0.02 1 388 869 215 PHE N N 118.330 0.1 1 389 870 216 ALA H H 9.479 0.02 1 390 870 216 ALA N N 125.563 0.1 1 391 871 217 GLY H H 8.902 0.02 1 392 871 217 GLY N N 109.422 0.1 1 393 872 218 ILE H H 8.216 0.02 1 394 872 218 ILE N N 121.953 0.1 1 395 873 219 LEU H H 8.674 0.02 1 396 873 219 LEU N N 116.607 0.1 1 397 874 220 SER H H 7.969 0.02 1 398 874 220 SER N N 112.378 0.1 1 399 875 221 GLN H H 8.487 0.02 1 400 875 221 GLN N N 117.369 0.1 1 401 876 222 GLY H H 7.967 0.02 1 402 876 222 GLY N N 114.015 0.1 1 403 877 223 LEU H H 8.703 0.02 1 404 877 223 LEU N N 117.262 0.1 1 405 878 224 ARG H H 8.646 0.02 1 406 878 224 ARG N N 124.725 0.1 1 407 879 225 ILE H H 7.740 0.02 1 408 879 225 ILE N N 119.532 0.1 1 409 880 226 ALA H H 8.373 0.02 1 410 880 226 ALA N N 131.311 0.1 1 411 883 229 GLU H H 9.333 0.02 1 412 883 229 GLU N N 113.602 0.1 1 413 884 230 ALA H H 7.191 0.02 1 414 884 230 ALA N N 120.034 0.1 1 415 886 232 VAL H H 9.057 0.02 1 416 886 232 VAL N N 125.010 0.1 1 417 887 233 THR H H 7.421 0.02 1 418 887 233 THR N N 109.031 0.1 1 419 888 234 GLY H H 8.238 0.02 1 420 888 234 GLY N N 108.451 0.1 1 421 889 235 TYR H H 7.315 0.02 1 422 889 235 TYR N N 118.620 0.1 1 423 891 237 PHE H H 8.625 0.02 1 424 891 237 PHE N N 113.465 0.1 1 425 892 238 GLY H H 7.889 0.02 1 426 892 238 GLY N N 104.914 0.1 1 427 893 239 LYS H H 9.096 0.02 1 428 893 239 LYS N N 121.518 0.1 1 429 894 240 GLY H H 7.052 0.02 1 430 894 240 GLY N N 110.932 0.1 1 431 895 241 ILE H H 8.546 0.02 1 432 895 241 ILE N N 121.807 0.1 1 433 896 242 TYR H H 8.781 0.02 1 434 896 242 TYR N N 127.213 0.1 1 435 898 244 ALA H H 9.111 0.02 1 436 898 244 ALA N N 123.639 0.1 1 437 899 245 ASP H H 9.265 0.02 1 438 899 245 ASP N N 116.985 0.1 1 439 900 246 MET H H 7.234 0.02 1 440 900 246 MET N N 113.096 0.1 1 441 901 247 VAL H H 8.304 0.02 1 442 901 247 VAL N N 126.723 0.1 1 443 902 248 SER H H 6.961 0.02 1 444 902 248 SER N N 113.163 0.1 1 445 903 249 LYS H H 6.687 0.02 1 446 903 249 LYS N N 119.575 0.1 1 447 905 251 ALA H H 8.869 0.02 1 448 905 251 ALA N N 122.534 0.1 1 449 906 252 ASN H H 7.315 0.02 1 450 906 252 ASN N N 116.375 0.1 1 451 907 253 TYR H H 7.684 0.02 1 452 907 253 TYR N N 116.994 0.1 1 453 908 254 CYS H H 7.408 0.02 1 454 908 254 CYS N N 116.883 0.1 1 455 909 255 HIS H H 7.502 0.02 1 456 909 255 HIS N N 112.805 0.1 1 457 910 256 THR H H 7.345 0.02 1 458 910 256 THR N N 108.379 0.1 1 459 911 257 SER H H 8.046 0.02 1 460 911 257 SER N N 113.538 0.1 1 461 912 258 GLN H H 8.373 0.02 1 462 912 258 GLN N N 119.200 0.1 1 463 913 259 GLY H H 8.074 0.02 1 464 913 259 GLY N N 104.399 0.1 1 465 914 260 ASP H H 7.237 0.02 1 466 914 260 ASP N N 119.364 0.1 1 467 916 262 ILE H H 7.781 0.02 1 468 916 262 ILE N N 122.022 0.1 1 469 917 263 GLY H H 9.098 0.02 1 470 917 263 GLY N N 113.633 0.1 1 471 918 264 LEU H H 9.623 0.02 1 472 918 264 LEU N N 121.162 0.1 1 473 919 265 ILE H H 8.325 0.02 1 474 919 265 ILE N N 114.805 0.1 1 475 921 267 LEU H H 8.854 0.02 1 476 921 267 LEU N N 118.456 0.1 1 477 922 268 GLY H H 9.519 0.02 1 478 922 268 GLY N N 109.782 0.1 1 479 923 269 GLU H H 8.859 0.02 1 480 923 269 GLU N N 126.070 0.1 1 481 924 270 VAL H H 8.772 0.02 1 482 924 270 VAL N N 127.193 0.1 1 483 925 271 ALA H H 8.262 0.02 1 484 925 271 ALA N N 130.524 0.1 1 485 926 272 LEU H H 7.710 0.02 1 486 926 272 LEU N N 123.415 0.1 1 487 927 273 GLY H H 7.328 0.02 1 488 927 273 GLY N N 104.679 0.1 1 489 928 274 ASN H H 11.694 0.02 1 490 928 274 ASN N N 128.347 0.1 1 491 929 275 MET H H 8.944 0.02 1 492 929 275 MET N N 125.750 0.1 1 493 930 276 TYR H H 9.749 0.02 1 494 930 276 TYR N N 128.572 0.1 1 495 931 277 GLU H H 8.755 0.02 1 496 931 277 GLU N N 128.554 0.1 1 497 932 278 LEU H H 8.771 0.02 1 498 932 278 LEU N N 124.916 0.1 1 499 933 279 LYS H H 8.607 0.02 1 500 933 279 LYS N N 117.871 0.1 1 501 934 280 HIS H H 7.219 0.02 1 502 934 280 HIS N N 112.851 0.1 1 503 935 281 ALA H H 8.516 0.02 1 504 935 281 ALA N N 122.212 0.1 1 505 936 282 SER H H 6.923 0.02 1 506 936 282 SER N N 116.304 0.1 1 507 938 284 ILE H H 7.075 0.02 1 508 938 284 ILE N N 127.163 0.1 1 509 939 285 SER H H 8.746 0.02 1 510 939 285 SER N N 119.865 0.1 1 511 940 286 LYS H H 7.442 0.02 1 512 940 286 LYS N N 120.857 0.1 1 513 941 287 LEU H H 8.563 0.02 1 514 941 287 LEU N N 125.517 0.1 1 515 943 289 LYS H H 8.166 0.02 1 516 943 289 LYS N N 121.846 0.1 1 517 944 290 GLY H H 8.784 0.02 1 518 944 290 GLY N N 113.594 0.1 1 519 945 291 LYS H H 7.489 0.02 1 520 945 291 LYS N N 116.299 0.1 1 521 946 292 HIS H H 9.619 0.02 1 522 946 292 HIS N N 117.766 0.1 1 523 947 293 SER H H 8.272 0.02 1 524 947 293 SER N N 113.863 0.1 1 525 948 294 VAL H H 9.312 0.02 1 526 948 294 VAL N N 120.618 0.1 1 527 949 295 LYS H H 8.171 0.02 1 528 949 295 LYS N N 125.752 0.1 1 529 950 296 GLY H H 9.465 0.02 1 530 950 296 GLY N N 115.801 0.1 1 531 951 297 LEU H H 8.536 0.02 1 532 951 297 LEU N N 125.102 0.1 1 533 952 298 GLY H H 9.003 0.02 1 534 952 298 GLY N N 109.477 0.1 1 535 953 299 LYS H H 7.808 0.02 1 536 953 299 LYS N N 121.125 0.1 1 537 954 300 THR H H 7.720 0.02 1 538 954 300 THR N N 116.677 0.1 1 539 955 301 THR H H 9.249 0.02 1 540 955 301 THR N N 121.060 0.1 1 541 957 303 ASP H H 8.612 0.02 1 542 957 303 ASP N N 126.312 0.1 1 543 959 305 SER H H 8.516 0.02 1 544 959 305 SER N N 115.287 0.1 1 545 960 306 ALA H H 7.609 0.02 1 546 960 306 ALA N N 123.614 0.1 1 547 961 307 ASN H H 7.142 0.02 1 548 961 307 ASN N N 116.707 0.1 1 549 962 308 ILE H H 7.864 0.02 1 550 962 308 ILE N N 116.853 0.1 1 551 963 309 SER H H 8.259 0.02 1 552 963 309 SER N N 115.741 0.1 1 553 964 310 LEU H H 9.253 0.02 1 554 964 310 LEU N N 128.868 0.1 1 555 965 311 ASP H H 9.378 0.02 1 556 965 311 ASP N N 128.178 0.1 1 557 966 312 GLY H H 8.097 0.02 1 558 966 312 GLY N N 102.495 0.1 1 559 967 313 VAL H H 7.527 0.02 1 560 967 313 VAL N N 121.738 0.1 1 561 968 314 ASP H H 8.347 0.02 1 562 968 314 ASP N N 126.721 0.1 1 563 969 315 VAL H H 9.132 0.02 1 564 969 315 VAL N N 123.579 0.1 1 565 971 317 LEU H H 6.877 0.02 1 566 971 317 LEU N N 111.433 0.1 1 567 972 318 GLY H H 8.704 0.02 1 568 972 318 GLY N N 106.371 0.1 1 569 973 319 THR H H 7.692 0.02 1 570 973 319 THR N N 108.200 0.1 1 571 974 320 GLY H H 8.387 0.02 1 572 974 320 GLY N N 108.556 0.1 1 573 975 321 ILE H H 9.351 0.02 1 574 975 321 ILE N N 122.783 0.1 1 575 976 322 SER H H 8.509 0.02 1 576 976 322 SER N N 115.049 0.1 1 577 977 323 SER H H 8.837 0.02 1 578 977 323 SER N N 122.539 0.1 1 579 978 324 GLY H H 8.459 0.02 1 580 978 324 GLY N N 110.563 0.1 1 581 979 325 VAL H H 7.731 0.02 1 582 979 325 VAL N N 121.548 0.1 1 583 980 326 ASN H H 8.588 0.02 1 584 980 326 ASN N N 124.065 0.1 1 585 981 327 ASP H H 8.944 0.02 1 586 981 327 ASP N N 119.478 0.1 1 587 982 328 THR H H 6.986 0.02 1 588 982 328 THR N N 109.563 0.1 1 589 983 329 SER H H 8.460 0.02 1 590 983 329 SER N N 120.635 0.1 1 591 984 330 LEU H H 8.231 0.02 1 592 984 330 LEU N N 125.420 0.1 1 593 985 331 LEU H H 8.882 0.02 1 594 985 331 LEU N N 123.836 0.1 1 595 986 332 TYR H H 7.291 0.02 1 596 986 332 TYR N N 113.997 0.1 1 597 987 333 ASN H H 10.493 0.02 1 598 987 333 ASN N N 119.386 0.1 1 599 990 336 ILE H H 9.232 0.02 1 600 990 336 ILE N N 123.113 0.1 1 601 991 337 VAL H H 7.734 0.02 1 602 991 337 VAL N N 113.188 0.1 1 603 992 338 TYR H H 9.029 0.02 1 604 992 338 TYR N N 118.188 0.1 1 605 993 339 ASP H H 6.820 0.02 1 606 993 339 ASP N N 119.833 0.1 1 607 994 340 ILE H H 8.470 0.02 1 608 994 340 ILE N N 120.980 0.1 1 609 995 341 ALA H H 9.177 0.02 1 610 995 341 ALA N N 123.260 0.1 1 611 996 342 GLN H H 7.108 0.02 1 612 996 342 GLN N N 113.147 0.1 1 613 997 343 VAL H H 6.736 0.02 1 614 997 343 VAL N N 115.882 0.1 1 615 998 344 ASN H H 8.736 0.02 1 616 998 344 ASN N N 125.199 0.1 1 617 999 345 LEU H H 10.250 0.02 1 618 999 345 LEU N N 129.085 0.1 1 619 1000 346 LYS H H 8.213 0.02 1 620 1000 346 LYS N N 118.196 0.1 1 621 1001 347 TYR H H 8.333 0.02 1 622 1001 347 TYR N N 113.057 0.1 1 623 1002 348 LEU H H 9.426 0.02 1 624 1002 348 LEU N N 123.715 0.1 1 625 1003 349 LEU H H 9.793 0.02 1 626 1003 349 LEU N N 127.735 0.1 1 627 1004 350 LYS H H 8.663 0.02 1 628 1004 350 LYS N N 121.837 0.1 1 629 1005 351 LEU H H 9.358 0.02 1 630 1005 351 LEU N N 127.951 0.1 1 631 1006 352 LYS H H 9.155 0.02 1 632 1006 352 LYS N N 122.227 0.1 1 633 1007 353 PHE H H 9.262 0.02 1 634 1007 353 PHE N N 127.953 0.1 1 635 1008 354 ASN H H 8.707 0.02 1 636 1008 354 ASN N N 122.488 0.1 1 637 1009 355 PHE H H 8.685 0.02 1 638 1009 355 PHE N N 124.833 0.1 1 639 1010 356 LYS H H 8.454 0.02 1 640 1010 356 LYS N N 122.925 0.1 1 641 1011 357 THR H H 8.272 0.02 1 642 1011 357 THR N N 114.619 0.1 1 643 1012 358 SER H H 8.252 0.02 1 644 1012 358 SER N N 117.864 0.1 1 645 1013 359 LEU H H 8.119 0.02 1 646 1013 359 LEU N N 124.288 0.1 1 647 1014 360 TRP H H 7.502 0.02 1 648 1014 360 TRP N N 125.401 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 L765F 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 1121 48 2 4 ASN N 1368 112 3 6 GLY N 1110 170 4 7 THR N 1018 37 5 8 LYS N 1366 47 6 9 SER N 1607 82 7 10 LYS N 1641 30 8 11 LEU N 1153 36 9 15 VAL N 2848 139 10 16 GLN N 2207 89 11 17 ASP N 2741 189 12 18 LEU N 3232 150 13 19 ILE N 3037 211 14 20 LYS N 2918 187 15 21 MET N 2828 99 16 22 ILE N 2602 170 17 23 PHE N 2997 98 18 24 ASP N 2849 112 19 25 VAL N 2847 191 20 26 GLU N 2420 182 21 27 SER N 2872 214 22 28 MET N 2658 294 23 29 LYS N 2621 35 24 30 LYS N 2950 48 25 31 ALA N 2763 68 26 32 MET N 2868 63 27 33 VAL N 2522 71 28 34 GLU N 2730 142 29 35 TYR N 2788 58 30 36 GLU N 2475 157 31 37 ILE N 2758 210 32 39 LEU N 2666 119 33 40 GLN N 2729 164 34 41 LYS N 2779 221 35 42 MET N 2303 63 36 44 LEU N 1915 89 37 46 LYS N 2107 73 38 50 ARG N 2223 263 39 51 GLN N 2343 90 40 52 ILE N 2337 198 41 53 GLN N 2415 193 42 54 ALA N 2521 71 43 55 ALA N 2245 182 44 56 TYR N 2802 74 45 57 SER N 2484 119 46 58 ILE N 2689 285 47 59 LEU N 1978 112 48 60 SER N 2531 119 49 61 GLU N 2626 44 50 62 VAL N 2713 146 51 63 GLN N 2643 46 52 64 GLN N 2719 94 53 65 ALA N 2669 80 54 66 VAL N 2504 102 55 67 SER N 2311 72 56 68 GLN N 2333 66 57 69 GLY N 1778 40 58 70 SER N 1518 38 59 71 SER N 1339 61 60 72 ASP N 2160 129 61 73 SER N 2625 119 62 74 GLN N 1918 31 63 75 ILE N 2379 120 64 76 LEU N 2601 96 65 77 ASP N 2433 113 66 78 LEU N 2750 106 67 79 SER N 2118 83 68 80 ASN N 2522 149 69 81 ARG N 2578 96 70 82 PHE N 2491 133 71 83 TYR N 2028 62 72 84 THR N 2639 67 73 85 LEU N 2539 92 74 86 ILE N 2711 143 75 88 HIS N 3182 138 76 89 ASP N 3173 119 77 90 PHE N 2122 75 78 91 GLY N 1905 44 79 93 LYS N 2091 90 80 94 LYS N 1977 39 81 97 LEU N 2114 63 82 98 LEU N 2207 112 83 99 ASN N 2162 86 84 100 ASN N 2270 64 85 102 ASP N 2473 73 86 103 SER N 2527 53 87 104 VAL N 2601 118 88 105 GLN N 2823 140 89 106 ALA N 2272 67 90 107 LYS N 2713 179 91 108 ALA N 2052 108 92 109 GLU N 2830 161 93 110 MET N 2391 161 94 111 PHE N 2709 24 95 112 ASP N 2070 258 96 113 ASN N 2531 110 97 114 LEU N 2807 166 98 115 LEU N 2896 123 99 116 ASP N 2776 119 100 117 ILE N 2153 199 101 118 GLU N 2467 180 102 119 VAL N 2908 115 103 120 ALA N 2732 91 104 121 TYR N 3195 597 105 122 SER N 2203 204 106 123 LEU N 2105 144 107 124 LEU N 2318 77 108 125 ARG N 2111 68 109 126 GLY N 1265 63 110 127 GLY N 962 44 111 129 ASP N 1358 45 112 130 ASP N 1149 34 113 131 SER N 1695 69 114 132 SER N 1370 33 115 133 LYS N 1568 17 116 134 ASP N 1718 81 117 136 ILE N 2533 101 118 137 ASP N 2773 64 119 138 VAL N 2055 57 120 139 ASN N 2799 120 121 140 TYR N 2791 90 122 141 GLU N 2826 83 123 142 LYS N 2672 164 124 143 LEU N 2996 126 125 144 LYS N 2508 102 126 145 THR N 2925 95 127 146 ASP N 2654 91 128 147 ILE N 3067 311 129 148 LYS N 2835 112 130 149 VAL N 2483 105 131 150 VAL N 2797 135 132 151 ASP N 2211 74 133 152 ARG N 2398 142 134 153 ASP N 2271 68 135 154 SER N 2437 105 136 155 GLU N 2393 148 137 156 GLU N 2329 121 138 157 ALA N 2697 81 139 158 GLU N 2605 120 140 159 ILE N 2582 131 141 160 ILE N 2559 97 142 161 ARG N 2581 96 143 162 LYS N 2479 183 144 163 TYR N 2693 43 145 164 VAL N 2556 58 146 165 LYS N 2786 281 147 166 ASN N 2944 214 148 167 THR N 2887 156 149 168 HIS N 2378 702 150 174 ALA N 1947 121 151 175 TYR N 2254 47 152 176 ASP N 2562 89 153 178 GLU N 3322 192 154 179 VAL N 2507 155 155 180 ILE N 2630 66 156 181 ASP N 2867 139 157 182 ILE N 2803 130 158 183 PHE N 2957 317 159 184 LYS N 3150 316 160 185 ILE N 2678 130 161 186 GLU N 2254 301 162 188 GLU N 2755 105 163 189 GLY N 2424 445 164 190 GLU N 2489 218 165 191 CYS N 2132 83 166 192 GLN N 1859 121 167 193 ARG N 2375 329 168 194 TYR N 3049 258 169 195 LYS N 2666 165 170 197 PHE N 2350 199 171 198 LYS N 1797 49 172 199 GLN N 2119 49 173 200 LEU N 2332 85 174 201 HIS N 2356 46 175 202 ASN N 2608 85 176 203 ARG N 2738 81 177 204 ARG N 2742 133 178 205 LEU N 2038 156 179 206 LEU N 2719 148 180 207 TRP N 2851 67 181 208 HIS N 2696 673 182 210 SER N 2451 160 183 211 ARG N 1739 90 184 212 THR N 2277 93 185 213 THR N 2273 111 186 214 ASN N 2824 74 187 215 PHE N 2408 121 188 216 ALA N 2730 180 189 217 GLY N 2541 243 190 218 ILE N 2888 152 191 219 LEU N 2716 88 192 220 SER N 2729 189 193 221 GLN N 2259 46 194 222 GLY N 2672 69 195 223 LEU N 1249 152 196 224 ARG N 1803 115 197 225 ILE N 2635 79 198 226 ALA N 2260 88 199 229 GLU N 2715 103 200 230 ALA N 2432 85 201 234 GLY N 1901 114 202 235 TYR N 2143 95 203 238 GLY N 2577 171 204 239 LYS N 2629 139 205 240 GLY N 2271 79 206 241 ILE N 2367 282 207 242 TYR N 2565 131 208 244 ALA N 2736 118 209 245 ASP N 764 36 210 246 MET N 2330 149 211 247 VAL N 2981 279 212 248 SER N 1193 190 213 251 ALA N 2246 187 214 252 ASN N 2178 275 215 253 TYR N 2100 335 216 254 CYS N 2564 135 217 255 HIS N 2297 17 218 256 THR N 2397 103 219 257 SER N 2065 55 220 258 GLN N 2629 82 221 259 GLY N 2147 214 222 260 ASP N 2456 103 223 262 ILE N 2565 31 224 263 GLY N 2831 260 225 264 LEU N 3164 203 226 267 LEU N 2697 103 227 268 GLY N 2648 203 228 269 GLU N 2609 114 229 270 VAL N 2586 157 230 271 ALA N 2831 226 231 272 LEU N 2461 264 232 273 GLY N 2712 166 233 274 ASN N 2917 99 234 275 MET N 2485 131 235 276 TYR N 2858 159 236 277 GLU N 3037 194 237 278 LEU N 3021 528 238 279 LYS N 2778 274 239 280 HIS N 2290 117 240 281 ALA N 2449 95 241 282 SER N 747 40 242 284 ILE N 1696 210 243 285 SER N 2109 115 244 287 LEU N 2231 84 245 289 LYS N 2888 126 246 291 LYS N 2912 89 247 292 HIS N 2897 170 248 293 SER N 2569 146 249 294 VAL N 2179 149 250 295 LYS N 2852 214 251 296 GLY N 3078 631 252 297 LEU N 1943 190 253 298 GLY N 2671 465 254 299 LYS N 2537 18 255 300 THR N 2560 81 256 301 THR N 2816 176 257 303 ASP N 2252 107 258 305 SER N 2757 115 259 306 ALA N 2620 141 260 307 ASN N 2270 52 261 308 ILE N 2667 119 262 309 SER N 2371 34 263 310 LEU N 2515 104 264 311 ASP N 2723 137 265 312 GLY N 2435 96 266 313 VAL N 2082 43 267 314 ASP N 2520 98 268 315 VAL N 2816 110 269 317 LEU N 1883 112 270 318 GLY N 2329 64 271 319 THR N 2577 154 272 320 GLY N 2833 223 273 321 ILE N 2415 162 274 322 SER N 2513 123 275 323 SER N 2155 126 276 324 GLY N 2281 212 277 325 VAL N 2652 121 278 326 ASN N 2221 181 279 328 THR N 2554 61 280 329 SER N 2099 116 281 330 LEU N 2597 134 282 331 LEU N 2568 173 283 332 TYR N 2832 262 284 333 ASN N 2872 299 285 336 ILE N 2710 58 286 337 VAL N 2865 250 287 338 TYR N 986 92 288 339 ASP N 2885 76 289 340 ILE N 2147 175 290 341 ALA N 2810 229 291 342 GLN N 2581 212 292 343 VAL N 2665 114 293 344 ASN N 2840 122 294 346 LYS N 2897 171 295 347 TYR N 2967 195 296 348 LEU N 3166 213 297 349 LEU N 2792 121 298 350 LYS N 3358 62 299 351 LEU N 2486 141 300 352 LYS N 2553 258 301 353 PHE N 2266 152 302 354 ASN N 3170 138 303 355 PHE N 2044 103 304 356 LYS N 1730 121 305 357 THR N 1083 67 306 358 SER N 836 32 307 359 LEU N 816 23 308 360 TRP N 913 3 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 198.35 6.42 2 4 ASN N 61.86 5.78 3 6 GLY N 66.55 1.90 4 7 THR N 72.31 1.85 5 8 LYS N 48.75 1.24 6 9 SER N 40.59 1.04 7 10 LYS N 31.74 1.24 8 11 LEU N 80.11 4.72 9 15 VAL N 24.15 0.72 10 16 GLN N 22.67 0.35 11 17 ASP N 23.98 1.12 12 18 LEU N 22.28 0.60 13 19 ILE N 25.20 0.58 14 20 LYS N 23.59 0.57 15 21 MET N 25.63 1.11 16 22 ILE N 17.34 0.70 17 23 PHE N 23.47 0.33 18 24 ASP N 32.37 0.89 19 25 VAL N 23.30 0.91 20 26 GLU N 24.91 1.21 21 27 SER N 24.51 0.44 22 28 MET N 24.47 0.20 23 29 LYS N 23.65 0.47 24 30 LYS N 23.92 0.62 25 31 ALA N 24.34 0.38 26 32 MET N 23.62 1.00 27 33 VAL N 24.89 0.34 28 34 GLU N 24.21 0.76 29 35 TYR N 26.38 0.40 30 36 GLU N 22.74 0.44 31 37 ILE N 24.13 0.43 32 39 LEU N 24.86 0.33 33 40 GLN N 26.15 1.03 34 41 LYS N 30.26 0.86 35 42 MET N 29.85 1.52 36 44 LEU N 39.09 3.55 37 46 LYS N 22.10 0.90 38 50 ARG N 19.78 1.09 39 51 GLN N 24.94 0.29 40 52 ILE N 25.79 0.52 41 53 GLN N 23.73 0.42 42 54 ALA N 24.12 0.54 43 55 ALA N 28.20 1.88 44 56 TYR N 19.31 0.73 45 57 SER N 22.65 0.42 46 58 ILE N 23.69 0.70 47 59 LEU N 31.62 0.92 48 60 SER N 23.39 0.73 49 61 GLU N 24.05 0.66 50 62 VAL N 24.71 0.83 51 63 GLN N 25.28 0.96 52 64 GLN N 24.82 0.63 53 65 ALA N 23.35 0.46 54 66 VAL N 25.44 0.45 55 67 SER N 26.59 0.63 56 68 GLN N 26.02 0.41 57 69 GLY N 33.16 0.63 58 70 SER N 48.82 0.99 59 71 SER N 53.09 0.50 60 72 ASP N 25.96 0.50 61 73 SER N 24.40 0.62 62 74 GLN N 26.18 0.70 63 75 ILE N 26.63 0.71 64 76 LEU N 26.19 0.36 65 77 ASP N 25.07 0.26 66 78 LEU N 23.04 0.53 67 80 ASN N 24.61 0.43 68 81 ARG N 28.21 1.39 69 82 PHE N 29.55 2.02 70 83 TYR N 36.42 1.16 71 84 THR N 25.26 0.62 72 85 LEU N 24.79 0.35 73 86 ILE N 25.74 0.35 74 88 HIS N 23.17 0.48 75 89 ASP N 25.41 0.82 76 90 PHE N 34.98 1.12 77 91 GLY N 30.56 0.63 78 93 LYS N 28.83 0.97 79 94 LYS N 37.42 0.51 80 97 LEU N 30.16 0.72 81 98 LEU N 28.08 0.72 82 99 ASN N 34.73 0.78 83 100 ASN N 26.18 0.33 84 102 ASP N 26.89 0.43 85 103 SER N 24.22 0.13 86 104 VAL N 24.45 0.71 87 105 GLN N 24.30 0.66 88 106 ALA N 23.71 0.49 89 107 LYS N 22.77 0.49 90 108 ALA N 32.24 1.72 91 109 GLU N 23.46 0.56 92 110 MET N 22.83 0.49 93 111 PHE N 23.94 0.62 94 112 ASP N 28.25 1.36 95 113 ASN N 26.49 0.68 96 114 LEU N 21.81 0.73 97 115 LEU N 26.61 0.57 98 116 ASP N 25.22 0.88 99 117 ILE N 21.03 0.85 100 118 GLU N 21.70 1.45 101 119 VAL N 19.27 0.74 102 120 ALA N 21.40 0.30 103 121 TYR N 22.72 0.43 104 122 SER N 24.23 0.79 105 123 LEU N 26.41 0.81 106 124 LEU N 26.68 0.65 107 125 ARG N 27.76 0.44 108 126 GLY N 47.76 2.29 109 127 GLY N 80.47 2.85 110 129 ASP N 54.67 2.67 111 130 ASP N 64.17 0.55 112 131 SER N 32.27 0.85 113 132 SER N 41.32 0.27 114 133 LYS N 33.81 0.16 115 134 ASP N 37.11 0.97 116 136 ILE N 23.23 0.31 117 137 ASP N 27.39 0.89 118 138 VAL N 29.77 0.70 119 139 ASN N 26.04 0.52 120 140 TYR N 24.31 0.26 121 141 GLU N 25.03 0.51 122 142 LYS N 24.96 0.69 123 143 LEU N 25.64 0.98 124 144 LYS N 26.69 0.45 125 145 THR N 25.45 0.40 126 146 ASP N 23.10 0.52 127 147 ILE N 25.99 0.62 128 148 LYS N 25.08 0.57 129 149 VAL N 28.73 0.49 130 150 VAL N 24.00 0.83 131 151 ASP N 27.68 0.86 132 152 ARG N 25.48 1.52 133 153 ASP N 27.12 0.21 134 154 SER N 31.92 0.42 135 155 GLU N 25.28 0.62 136 156 GLU N 24.86 0.19 137 157 ALA N 24.49 0.38 138 158 GLU N 23.89 0.58 139 159 ILE N 30.11 1.30 140 160 ILE N 25.86 0.73 141 161 ARG N 24.53 0.38 142 162 LYS N 30.31 0.99 143 163 TYR N 28.21 1.13 144 164 VAL N 23.30 0.57 145 165 LYS N 16.93 1.23 146 166 ASN N 25.10 0.68 147 167 THR N 21.50 1.34 148 168 HIS N 14.34 0.94 149 174 ALA N 30.47 1.30 150 175 TYR N 27.83 0.59 151 176 ASP N 22.59 0.30 152 178 GLU N 26.36 0.70 153 179 VAL N 26.60 0.62 154 180 ILE N 24.87 0.75 155 181 ASP N 28.68 0.54 156 182 ILE N 31.67 0.92 157 183 PHE N 25.45 0.83 158 184 LYS N 24.85 0.74 159 185 ILE N 26.16 0.85 160 186 GLU N 28.05 1.41 161 188 GLU N 24.70 1.22 162 189 GLY N 28.12 1.86 163 190 GLU N 21.96 0.36 164 191 CYS N 24.97 1.20 165 192 GLN N 33.62 1.16 166 193 ARG N 24.72 0.75 167 194 TYR N 23.84 0.38 168 195 LYS N 24.65 0.49 169 197 PHE N 25.43 2.02 170 198 LYS N 35.26 1.21 171 199 GLN N 30.16 0.50 172 200 LEU N 22.93 0.67 173 201 HIS N 23.32 0.65 174 202 ASN N 28.44 0.15 175 203 ARG N 26.39 0.55 176 204 ARG N 28.04 2.89 177 205 LEU N 27.50 1.08 178 206 LEU N 26.25 1.42 179 207 TRP N 25.98 0.76 180 208 HIS N 25.83 1.68 181 210 SER N 23.65 1.40 182 211 ARG N 44.92 2.48 183 212 THR N 26.81 0.97 184 213 THR N 24.27 0.65 185 214 ASN N 23.59 0.42 186 215 PHE N 24.99 1.50 187 216 ALA N 22.93 0.37 188 217 GLY N 25.55 1.26 189 218 ILE N 29.40 0.97 190 219 LEU N 23.92 0.83 191 220 SER N 26.41 0.51 192 221 GLN N 25.98 0.60 193 222 GLY N 24.38 0.41 194 223 LEU N 44.28 1.79 195 224 ARG N 38.24 1.93 196 225 ILE N 26.96 0.95 197 226 ALA N 24.80 0.85 198 229 GLU N 26.93 0.61 199 230 ALA N 24.18 1.13 200 234 GLY N 30.88 1.08 201 235 TYR N 26.46 0.90 202 238 GLY N 25.93 0.57 203 239 LYS N 25.38 2.80 204 240 GLY N 31.36 0.42 205 241 ILE N 27.84 1.00 206 242 TYR N 24.19 0.98 207 244 ALA N 26.50 1.13 208 245 ASP N 25.90 1.83 209 246 MET N 27.53 0.87 210 247 VAL N 26.85 0.50 211 248 SER N 34.39 1.12 212 251 ALA N 28.41 1.47 213 252 ASN N 29.86 2.00 214 253 TYR N 26.93 4.63 215 254 CYS N 27.09 0.93 216 255 HIS N 25.96 0.24 217 256 THR N 24.21 0.41 218 257 SER N 27.18 1.56 219 258 GLN N 25.29 0.32 220 259 GLY N 23.18 1.33 221 260 ASP N 30.21 0.37 222 262 ILE N 25.34 0.70 223 263 GLY N 25.03 0.63 224 264 LEU N 26.41 1.14 225 267 LEU N 23.40 0.83 226 268 GLY N 26.02 0.67 227 269 GLU N 23.95 0.52 228 270 VAL N 23.79 0.26 229 271 ALA N 24.35 0.51 230 272 LEU N 25.43 1.04 231 273 GLY N 24.01 0.85 232 274 ASN N 26.30 0.51 233 275 MET N 27.11 0.35 234 276 TYR N 24.24 0.70 235 277 GLU N 25.96 0.90 236 278 LEU N 27.63 1.03 237 279 LYS N 26.72 1.36 238 280 HIS N 27.91 0.43 239 281 ALA N 28.47 1.86 240 284 ILE N 32.44 0.92 241 285 SER N 23.14 2.86 242 287 LEU N 29.94 0.63 243 289 LYS N 26.98 1.11 244 291 LYS N 26.61 0.77 245 292 HIS N 26.51 0.61 246 293 SER N 22.47 1.45 247 294 VAL N 38.06 1.22 248 295 LYS N 23.71 1.54 249 296 GLY N 25.22 2.58 250 297 LEU N 26.65 1.40 251 298 GLY N 24.20 1.06 252 299 LYS N 25.52 0.50 253 300 THR N 25.28 0.84 254 301 THR N 24.73 0.39 255 303 ASP N 29.65 0.84 256 305 SER N 23.92 0.37 257 306 ALA N 24.55 0.57 258 307 ASN N 30.15 0.43 259 308 ILE N 25.86 0.76 260 309 SER N 32.50 0.46 261 310 LEU N 27.39 0.52 262 311 ASP N 25.02 0.52 263 312 GLY N 26.48 0.17 264 313 VAL N 25.95 0.39 265 314 ASP N 24.91 0.54 266 315 VAL N 26.72 0.75 267 317 LEU N 52.22 3.00 268 318 GLY N 26.16 0.84 269 319 THR N 24.73 0.50 270 320 GLY N 26.84 0.43 271 321 ILE N 25.77 0.53 272 322 SER N 26.78 1.13 273 323 SER N 27.39 0.95 274 324 GLY N 27.62 0.59 275 325 VAL N 25.48 0.38 276 326 ASN N 24.58 0.94 277 328 THR N 37.54 0.54 278 329 SER N 27.30 1.45 279 330 LEU N 25.80 0.73 280 331 LEU N 22.43 1.77 281 332 TYR N 25.61 1.41 282 333 ASN N 24.23 2.29 283 336 ILE N 23.72 0.81 284 339 ASP N 25.56 0.74 285 340 ILE N 24.82 2.73 286 341 ALA N 22.45 0.46 287 342 GLN N 26.06 0.45 288 343 VAL N 26.71 1.00 289 344 ASN N 26.45 0.46 290 346 LYS N 24.33 0.55 291 347 TYR N 24.61 0.35 292 348 LEU N 22.91 0.54 293 349 LEU N 22.94 0.31 294 350 LYS N 26.60 0.41 295 351 LEU N 27.36 0.39 296 352 LYS N 24.86 0.81 297 353 PHE N 23.30 1.22 298 354 ASN N 28.62 0.64 299 355 PHE N 35.19 0.71 300 356 LYS N 49.59 1.37 301 357 THR N 77.21 2.59 302 358 SER N 152.28 11.40 303 359 LEU N 223.98 9.65 304 360 TRP N 368.85 13.79 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 L765F 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 -0.499 0.007 4 ASN 0.632 0.028 6 GLY 0.087 0.030 7 THR 0.320 0.006 8 LYS 0.495 0.007 9 SER 0.495 0.015 10 LYS 0.583 0.015 11 LEU 0.349 0.015 15 VAL 0.869 0.022 16 GLN 0.936 0.043 17 ASP 0.863 0.021 18 LEU 0.889 0.022 19 ILE 0.779 0.024 20 LYS 0.849 0.018 21 MET 0.705 0.013 22 ILE 0.859 0.051 23 PHE 0.730 0.021 24 ASP 0.286 0.009 25 VAL 0.676 0.019 26 GLU 0.720 0.016 27 SER 0.658 0.014 28 MET 0.748 0.028 29 LYS 0.781 0.014 30 LYS 0.801 0.011 31 ALA 0.830 0.013 32 MET 0.713 0.019 33 VAL 0.713 0.020 34 GLU 0.737 0.015 35 TYR 0.808 0.017 36 GLU 0.878 0.024 37 ILE 0.661 0.019 38 ASP 0.705 0.026 39 LEU 0.748 0.022 40 GLN 0.669 0.012 41 LYS 0.776 0.022 42 MET 0.726 0.012 44 LEU 0.868 0.059 46 LYS 0.728 0.028 50 ARG 0.821 0.059 51 GLN 0.885 0.022 52 ILE 0.743 0.025 53 GLN 0.835 0.051 54 ALA 0.664 0.015 55 ALA 0.976 0.052 56 TYR 0.841 0.028 57 SER 0.791 0.024 58 ILE 0.619 0.036 59 LEU 0.883 0.020 60 SER 0.722 0.014 61 GLU 0.849 0.018 62 VAL 0.734 0.020 63 GLN 0.694 0.014 64 GLN 0.737 0.008 65 ALA 0.858 0.013 66 VAL 0.660 0.013 67 SER 0.704 0.013 68 GLN 0.657 0.009 69 GLY 0.471 0.008 70 SER 0.430 0.003 71 SER 0.352 0.007 72 ASP 0.646 0.019 73 SER 0.822 0.013 74 GLN 0.710 0.012 75 ILE 0.779 0.014 76 LEU 0.699 0.014 77 ASP 0.789 0.017 78 LEU 0.738 0.018 79 SER 0.325 0.017 80 ASN 0.761 0.014 81 ARG 0.843 0.017 82 PHE 0.673 0.011 83 TYR 0.444 0.014 84 THR 0.765 0.016 85 LEU 0.846 0.018 86 ILE 0.689 0.013 88 HIS 0.870 0.040 89 ASP 0.778 0.022 90 PHE 0.224 0.010 91 GLY 0.460 0.007 92 MET 1.115 0.123 93 LYS 0.403 0.006 94 LYS 0.203 0.006 97 LEU 0.497 0.011 98 LEU 0.642 0.026 99 ASN 0.741 0.012 100 ASN 0.691 0.009 101 ALA 1.101 0.138 102 ASP 0.647 0.010 103 SER 0.650 0.011 104 VAL 0.909 0.025 105 GLN 0.818 0.024 106 ALA 0.915 0.015 107 LYS 0.694 0.033 108 ALA 0.798 0.017 109 GLU 0.830 0.023 110 MET 0.824 0.054 111 PHE 0.924 0.024 112 ASP 0.784 0.083 113 ASN 0.745 0.021 114 LEU 0.888 0.034 115 LEU 0.811 0.015 116 ASP 0.780 0.018 117 ILE 0.951 0.041 118 GLU 0.909 0.037 120 ALA 0.828 0.019 121 TYR 0.930 0.029 122 SER 0.686 0.029 123 LEU 0.838 0.022 124 LEU 0.674 0.008 125 ARG 0.656 0.010 126 GLY 0.550 0.011 127 GLY 0.385 0.010 128 SER 0.733 0.019 129 ASP 0.397 0.012 130 ASP 0.263 0.004 131 SER 0.582 0.027 132 SER 0.484 0.020 133 LYS 0.441 0.006 134 ASP 0.600 0.012 136 ILE 0.719 0.017 137 ASP 0.678 0.021 138 VAL 0.411 0.009 139 ASN 0.690 0.010 140 TYR 0.847 0.020 141 GLU 0.860 0.021 142 LYS 0.865 0.022 143 LEU 0.942 0.024 144 LYS 0.887 0.016 145 THR 1.002 0.018 146 ASP 0.698 0.025 147 ILE 0.658 0.023 148 LYS 0.717 0.019 149 VAL 0.716 0.012 150 VAL 0.740 0.025 151 ASP 0.725 0.013 152 ARG 0.686 0.020 153 ASP 0.756 0.008 154 SER 0.244 0.008 155 GLU 0.764 0.014 156 GLU 0.638 0.014 157 ALA 0.808 0.014 158 GLU 0.796 0.013 159 ILE 0.716 0.019 160 ILE 0.850 0.028 161 ARG 0.952 0.021 162 LYS 0.604 0.037 163 TYR 0.774 0.018 164 VAL 0.823 0.017 165 LYS 0.848 0.077 166 ASN 0.535 0.024 167 THR 0.854 0.028 168 HIS 1.113 0.090 174 ALA 0.765 0.039 175 TYR 0.514 0.010 176 ASP 0.839 0.018 178 GLU 0.772 0.021 179 VAL 0.680 0.015 180 ILE 0.654 0.027 181 ASP 0.726 0.020 182 ILE 0.665 0.020 183 PHE 0.918 0.035 184 LYS 0.755 0.020 185 ILE 1.051 0.050 186 GLU 0.918 0.047 187 ARG 0.229 0.056 188 GLU 0.784 0.022 189 GLY 0.489 0.038 190 GLU 0.764 0.023 191 CYS 0.707 0.023 192 GLN 0.675 0.019 193 ARG 0.830 0.030 194 TYR 0.843 0.025 195 LYS 0.912 0.042 197 PHE 0.613 0.023 198 LYS 0.597 0.015 199 GLN 0.521 0.015 200 LEU 0.763 0.014 201 HIS 0.989 0.045 202 ASN 0.786 0.017 203 ARG 0.815 0.014 204 ARG 0.799 0.023 205 LEU 1.083 0.035 206 LEU 0.802 0.034 207 TRP 0.758 0.016 208 HIS 0.804 0.063 210 SER 0.997 0.058 211 ARG 0.720 0.020 212 THR 0.766 0.026 213 THR 0.735 0.019 214 ASN 0.975 0.022 215 PHE 0.797 0.033 216 ALA 0.924 0.027 217 GLY 0.895 0.031 218 ILE 0.563 0.013 219 LEU 0.791 0.024 220 SER 1.089 0.033 221 GLN 0.821 0.015 222 GLY 0.800 0.013 223 LEU 0.374 0.026 224 ARG 0.603 0.028 225 ILE 0.687 0.019 226 ALA 0.528 0.024 229 GLU 0.707 0.017 230 ALA 0.740 0.020 234 GLY 0.580 0.035 235 TYR 0.650 0.032 238 GLY 0.802 0.030 239 LYS 0.706 0.049 240 GLY 0.531 0.012 241 ILE 0.666 0.053 242 TYR 0.913 0.031 244 ALA 0.667 0.062 245 ASP 0.999 0.079 246 MET 0.581 0.021 247 VAL 0.876 0.071 248 SER 0.305 0.029 251 ALA 0.604 0.040 252 ASN 0.586 0.046 253 TYR 0.706 0.059 254 CYS 0.821 0.040 255 HIS 0.659 0.010 256 THR 0.734 0.019 257 SER 0.624 0.014 258 GLN 0.732 0.015 259 GLY 0.799 0.066 260 ASP 0.556 0.007 262 ILE 0.652 0.009 263 GLY 0.739 0.022 264 LEU 0.935 0.036 267 LEU 0.717 0.032 268 GLY 0.908 0.037 269 GLU 0.907 0.040 270 VAL 0.907 0.030 271 ALA 0.825 0.025 272 LEU 0.691 0.032 273 GLY 0.701 0.022 274 ASN 0.642 0.029 275 MET 0.749 0.021 276 TYR 0.687 0.035 277 GLU 0.845 0.024 278 LEU 0.834 0.068 279 LYS 0.712 0.032 280 HIS 0.689 0.016 281 ALA 0.877 0.018 284 ILE 0.266 0.026 285 SER 0.985 0.076 286 LYS 0.215 0.052 287 LEU 0.527 0.019 289 LYS 0.975 0.018 291 LYS 0.690 0.009 292 HIS 0.986 0.045 293 SER 0.941 0.021 294 VAL 0.894 0.027 295 LYS 0.689 0.029 296 GLY 1.053 0.055 297 LEU 0.676 0.034 298 GLY 0.513 0.036 299 LYS 0.578 0.014 300 THR 0.874 0.016 301 THR 0.818 0.020 303 ASP 0.767 0.027 305 SER 0.769 0.017 306 ALA 0.824 0.013 307 ASN 0.599 0.007 308 ILE 0.908 0.019 309 SER 0.725 0.010 310 LEU 0.728 0.015 311 ASP 0.900 0.024 312 GLY 0.757 0.013 313 VAL 0.658 0.009 314 ASP 0.823 0.018 315 VAL 0.675 0.018 317 LEU 0.334 0.020 318 GLY 0.578 0.017 319 THR 0.750 0.019 320 GLY 0.623 0.021 321 ILE 0.781 0.030 322 SER 0.705 0.017 323 SER 0.650 0.014 324 GLY 0.663 0.026 325 VAL 0.705 0.014 326 ASN 0.828 0.037 327 ASP 0.516 0.071 328 THR 0.429 0.008 329 SER 0.652 0.030 330 LEU 0.813 0.033 331 LEU 0.637 0.068 332 TYR 0.865 0.048 333 ASN 0.484 0.052 336 ILE 0.918 0.049 337 VAL 0.984 0.056 338 TYR 0.952 0.066 339 ASP 0.902 0.018 340 ILE 0.620 0.034 341 ALA 0.966 0.021 342 GLN 0.803 0.024 343 VAL 0.839 0.015 344 ASN 0.942 0.023 345 LEU 0.483 0.045 346 LYS 0.916 0.027 347 TYR 0.783 0.030 348 LEU 0.959 0.028 349 LEU 0.788 0.024 350 LYS 0.838 0.022 351 LEU 0.965 0.038 352 LYS 0.720 0.026 353 PHE 0.631 0.047 354 ASN 0.842 0.022 355 PHE 0.445 0.014 356 LYS 0.468 0.011 357 THR 0.322 0.021 358 SER 0.248 0.014 359 LEU -0.021 0.002 360 TRP -0.241 0.001 stop_ save_