data_50456 ####################### # 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 complexed to olaparib ; _BMRB_accession_number 50456 _BMRB_flat_file_name bmr50456.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 complexed to olaparib' 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" 326 "15N chemical shifts" 326 "T1 relaxation values" 320 "T1rho relaxation values" 311 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' 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' 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_olaparib_complex _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PARP-1_CAT_domain $entity_1 olaparib $entity_09L stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'The olaparib is PARP inhibitor.' 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 ADSVQAKAEMLDNLLDIEVA 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 LEU 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_ ############# # Ligands # ############# save_09L _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_09L (4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one)" _BMRB_code 09L _PDB_code 09L _Molecular_mass 434.463 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic yes _Details ; 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one C24 H23 F N4 O3 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CAJ CAJ C . 0 . ? CAK CAK C . 0 . ? CAI CAI C . 0 . ? CAL CAL C . 0 . ? OAB OAB O . 0 . ? NAE NAE N . 0 . ? CAM CAM C . 0 . ? CAO CAO C . 0 . ? CAN CAN C . 0 . ? CAP CAP C . 0 . ? NAF NAF N . 0 . ? CAQ CAQ C . 0 . ? OAC OAC O . 0 . ? CAR CAR C . 0 . ? CAS CAS C . 0 . ? CAU CAU C . 0 . ? FAA FAA F . 0 . ? CAX CAX C . 0 . ? CAW CAW C . 0 . ? CAT CAT C . 0 . ? CAV CAV C . 0 . ? CAY CAY C . 0 . ? CAZ CAZ C . 0 . ? CBB CBB C . 0 . ? CBE CBE C . 0 . ? CBF CBF C . 0 . ? CBD CBD C . 0 . ? CBA CBA C . 0 . ? CBC CBC C . 0 . ? OAD OAD O . 0 . ? NAH NAH N . 0 . ? NAG NAG N . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H19 H19 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB CBF CBD ? ? SING CBF CBE ? ? SING CBD CBA ? ? DOUB OAD CBC ? ? DOUB CBE CBB ? ? SING CBA CBC ? ? DOUB CBA CAZ ? ? SING CBC NAH ? ? SING CBB CAZ ? ? SING CAZ CAY ? ? SING NAH NAG ? ? DOUB CAY NAG ? ? SING CAY CAV ? ? SING CAV CAT ? ? DOUB OAC CAQ ? ? DOUB CAS CAT ? ? SING CAS CAR ? ? SING CAT CAW ? ? SING CAQ CAR ? ? SING CAQ NAF ? ? SING CAO NAF ? ? SING CAO CAM ? ? DOUB CAR CAU ? ? SING NAF CAP ? ? DOUB CAW CAX ? ? SING CAM NAE ? ? SING CAP CAN ? ? SING CAU CAX ? ? SING CAU FAA ? ? SING NAE CAN ? ? SING NAE CAL ? ? DOUB OAB CAL ? ? SING CAL CAI ? ? SING CAI CAJ ? ? SING CAI CAK ? ? SING CAJ CAK ? ? SING CAJ H1 ? ? SING CAJ H2 ? ? SING CAK H3 ? ? SING CAK H4 ? ? SING CAI H5 ? ? SING CAM H6 ? ? SING CAM H7 ? ? SING CAO H8 ? ? SING CAO H9 ? ? SING CAN H10 ? ? SING CAN H11 ? ? SING CAP H12 ? ? SING CAP H13 ? ? SING CAS H14 ? ? SING CAX H15 ? ? SING CAW H16 ? ? SING CAV H17 ? ? SING CAV H18 ? ? SING CBB H19 ? ? SING CBE H20 ? ? SING CBF H21 ? ? SING CBD H22 ? ? SING NAH H23 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_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] $entity_09L 0.2 mM 'natural abundance' 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 _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 8.321 0.02 1 2 657 3 VAL N N 123.246 0.1 1 3 658 4 ASN H H 8.680 0.02 1 4 658 4 ASN N N 124.756 0.1 1 5 660 6 GLY H H 8.991 0.02 1 6 660 6 GLY N N 110.760 0.1 1 7 661 7 THR H H 7.984 0.02 1 8 661 7 THR N N 113.442 0.1 1 9 662 8 LYS H H 8.472 0.02 1 10 662 8 LYS N N 122.520 0.1 1 11 663 9 SER H H 8.666 0.02 1 12 663 9 SER N N 117.284 0.1 1 13 664 10 LYS H H 9.564 0.02 1 14 664 10 LYS N N 128.079 0.1 1 15 665 11 LEU H H 8.479 0.02 1 16 665 11 LEU N N 123.232 0.1 1 17 667 13 LYS H H 9.448 0.02 1 18 667 13 LYS N N 127.157 0.1 1 19 669 15 VAL H H 7.153 0.02 1 20 669 15 VAL N N 114.986 0.1 1 21 670 16 GLN H H 8.041 0.02 1 22 670 16 GLN N N 119.744 0.1 1 23 671 17 ASP H H 8.482 0.02 1 24 671 17 ASP N N 116.970 0.1 1 25 672 18 LEU H H 7.475 0.02 1 26 672 18 LEU N N 122.969 0.1 1 27 673 19 ILE H H 8.200 0.02 1 28 673 19 ILE N N 119.132 0.1 1 29 674 20 LYS H H 8.208 0.02 1 30 674 20 LYS N N 118.159 0.1 1 31 675 21 MET H H 7.585 0.02 1 32 675 21 MET N N 116.258 0.1 1 33 676 22 ILE H H 8.081 0.02 1 34 676 22 ILE N N 113.816 0.1 1 35 677 23 PHE H H 7.472 0.02 1 36 677 23 PHE N N 118.080 0.1 1 37 678 24 ASP H H 6.849 0.02 1 38 678 24 ASP N N 118.759 0.1 1 39 679 25 VAL H H 8.714 0.02 1 40 679 25 VAL N N 129.453 0.1 1 41 680 26 GLU H H 8.428 0.02 1 42 680 26 GLU N N 121.184 0.1 1 43 681 27 SER H H 8.013 0.02 1 44 681 27 SER N N 116.857 0.1 1 45 682 28 MET H H 7.512 0.02 1 46 682 28 MET N N 122.581 0.1 1 47 683 29 LYS H H 7.962 0.02 1 48 683 29 LYS N N 117.970 0.1 1 49 684 30 LYS H H 8.177 0.02 1 50 684 30 LYS N N 118.455 0.1 1 51 685 31 ALA H H 7.672 0.02 1 52 685 31 ALA N N 121.212 0.1 1 53 686 32 MET H H 7.461 0.02 1 54 686 32 MET N N 114.683 0.1 1 55 687 33 VAL H H 8.348 0.02 1 56 687 33 VAL N N 120.060 0.1 1 57 688 34 GLU H H 8.149 0.02 1 58 688 34 GLU N N 123.959 0.1 1 59 689 35 TYR H H 7.428 0.02 1 60 689 35 TYR N N 117.703 0.1 1 61 690 36 GLU H H 7.986 0.02 1 62 690 36 GLU N N 110.420 0.1 1 63 691 37 ILE H H 7.483 0.02 1 64 691 37 ILE N N 118.773 0.1 1 65 692 38 ASP H H 8.028 0.02 1 66 692 38 ASP N N 124.446 0.1 1 67 693 39 LEU H H 8.201 0.02 1 68 693 39 LEU N N 127.565 0.1 1 69 694 40 GLN H H 8.204 0.02 1 70 694 40 GLN N N 116.429 0.1 1 71 695 41 LYS H H 7.088 0.02 1 72 695 41 LYS N N 117.705 0.1 1 73 696 42 MET H H 8.442 0.02 1 74 696 42 MET N N 121.421 0.1 1 75 698 44 LEU H H 8.332 0.02 1 76 698 44 LEU N N 120.947 0.1 1 77 700 46 LYS H H 7.921 0.02 1 78 700 46 LYS N N 118.888 0.1 1 79 701 47 LEU H H 7.174 0.02 1 80 701 47 LEU N N 122.241 0.1 1 81 702 48 SER H H 8.157 0.02 1 82 702 48 SER N N 118.674 0.1 1 83 703 49 LYS H H 9.018 0.02 1 84 703 49 LYS N N 124.506 0.1 1 85 704 50 ARG H H 8.385 0.02 1 86 704 50 ARG N N 117.974 0.1 1 87 705 51 GLN H H 7.614 0.02 1 88 705 51 GLN N N 121.170 0.1 1 89 706 52 ILE H H 7.713 0.02 1 90 706 52 ILE N N 119.699 0.1 1 91 707 53 GLN H H 8.596 0.02 1 92 707 53 GLN N N 118.276 0.1 1 93 708 54 ALA H H 8.005 0.02 1 94 708 54 ALA N N 120.999 0.1 1 95 709 55 ALA H H 8.250 0.02 1 96 709 55 ALA N N 124.081 0.1 1 97 710 56 TYR H H 8.762 0.02 1 98 710 56 TYR N N 120.817 0.1 1 99 711 57 SER H H 7.962 0.02 1 100 711 57 SER N N 113.089 0.1 1 101 712 58 ILE H H 7.932 0.02 1 102 712 58 ILE N N 122.386 0.1 1 103 713 59 LEU H H 8.180 0.02 1 104 713 59 LEU N N 119.386 0.1 1 105 714 60 SER H H 8.493 0.02 1 106 714 60 SER N N 116.653 0.1 1 107 715 61 GLU H H 8.085 0.02 1 108 715 61 GLU N N 124.663 0.1 1 109 716 62 VAL H H 8.966 0.02 1 110 716 62 VAL N N 123.283 0.1 1 111 717 63 GLN H H 8.379 0.02 1 112 717 63 GLN N N 119.187 0.1 1 113 718 64 GLN H H 7.732 0.02 1 114 718 64 GLN N N 119.348 0.1 1 115 719 65 ALA H H 8.130 0.02 1 116 719 65 ALA N N 123.496 0.1 1 117 720 66 VAL H H 8.835 0.02 1 118 720 66 VAL N N 118.396 0.1 1 119 721 67 SER H H 8.065 0.02 1 120 721 67 SER N N 115.992 0.1 1 121 722 68 GLN H H 7.964 0.02 1 122 722 68 GLN N N 117.787 0.1 1 123 723 69 GLY H H 7.755 0.02 1 124 723 69 GLY N N 108.991 0.1 1 125 724 70 SER H H 8.281 0.02 1 126 724 70 SER N N 115.665 0.1 1 127 725 71 SER H H 8.618 0.02 1 128 725 71 SER N N 117.035 0.1 1 129 726 72 ASP H H 8.850 0.02 1 130 726 72 ASP N N 122.648 0.1 1 131 727 73 SER H H 8.519 0.02 1 132 727 73 SER N N 115.399 0.1 1 133 728 74 GLN H H 7.751 0.02 1 134 728 74 GLN N N 123.395 0.1 1 135 729 75 ILE H H 7.956 0.02 1 136 729 75 ILE N N 119.679 0.1 1 137 730 76 LEU H H 8.478 0.02 1 138 730 76 LEU N N 125.429 0.1 1 139 731 77 ASP H H 7.788 0.02 1 140 731 77 ASP N N 118.851 0.1 1 141 732 78 LEU H H 8.133 0.02 1 142 732 78 LEU N N 118.678 0.1 1 143 733 79 SER H H 8.294 0.02 1 144 733 79 SER N N 115.007 0.1 1 145 734 80 ASN H H 8.681 0.02 1 146 734 80 ASN N N 118.755 0.1 1 147 735 81 ARG H H 8.446 0.02 1 148 735 81 ARG N N 121.944 0.1 1 149 736 82 PHE H H 8.371 0.02 1 150 736 82 PHE N N 122.564 0.1 1 151 737 83 TYR H H 8.177 0.02 1 152 737 83 TYR N N 115.462 0.1 1 153 738 84 THR H H 7.831 0.02 1 154 738 84 THR N N 115.623 0.1 1 155 739 85 LEU H H 7.271 0.02 1 156 739 85 LEU N N 122.683 0.1 1 157 740 86 ILE H H 7.820 0.02 1 158 740 86 ILE N N 116.703 0.1 1 159 742 88 HIS H H 9.043 0.02 1 160 742 88 HIS N N 123.238 0.1 1 161 743 89 ASP H H 8.647 0.02 1 162 743 89 ASP N N 121.527 0.1 1 163 744 90 PHE H H 8.539 0.02 1 164 744 90 PHE N N 122.915 0.1 1 165 745 91 GLY H H 8.718 0.02 1 166 745 91 GLY N N 111.118 0.1 1 167 746 92 MET H H 9.025 0.02 1 168 746 92 MET N N 124.694 0.1 1 169 747 93 LYS H H 7.835 0.02 1 170 747 93 LYS N N 120.753 0.1 1 171 748 94 LYS H H 8.199 0.02 1 172 748 94 LYS N N 122.247 0.1 1 173 751 97 LEU H H 8.431 0.02 1 174 751 97 LEU N N 123.956 0.1 1 175 752 98 LEU H H 7.937 0.02 1 176 752 98 LEU N N 123.203 0.1 1 177 753 99 ASN H H 7.352 0.02 1 178 753 99 ASN N N 113.879 0.1 1 179 754 100 ASN H H 7.491 0.02 1 180 754 100 ASN N N 112.628 0.1 1 181 755 101 ALA H H 9.025 0.02 1 182 755 101 ALA N N 123.955 0.1 1 183 756 102 ASP H H 8.419 0.02 1 184 756 102 ASP N N 118.473 0.1 1 185 757 103 SER H H 8.305 0.02 1 186 757 103 SER N N 117.207 0.1 1 187 758 104 VAL H H 7.408 0.02 1 188 758 104 VAL N N 122.154 0.1 1 189 759 105 GLN H H 8.116 0.02 1 190 759 105 GLN N N 118.500 0.1 1 191 760 106 ALA H H 8.128 0.02 1 192 760 106 ALA N N 120.603 0.1 1 193 761 107 LYS H H 7.985 0.02 1 194 761 107 LYS N N 115.600 0.1 1 195 762 108 ALA H H 8.590 0.02 1 196 762 108 ALA N N 125.363 0.1 1 197 763 109 GLU H H 7.847 0.02 1 198 763 109 GLU N N 116.753 0.1 1 199 764 110 MET H H 7.359 0.02 1 200 764 110 MET N N 119.003 0.1 1 201 765 111 LEU H H 8.096 0.02 1 202 765 111 LEU N N 120.735 0.1 1 203 766 112 ASP H H 8.715 0.02 1 204 766 112 ASP N N 120.034 0.1 1 205 767 113 ASN H H 7.457 0.02 1 206 767 113 ASN N N 116.762 0.1 1 207 768 114 LEU H H 8.757 0.02 1 208 768 114 LEU N N 120.107 0.1 1 209 769 115 LEU H H 8.789 0.02 1 210 769 115 LEU N N 119.732 0.1 1 211 770 116 ASP H H 7.264 0.02 1 212 770 116 ASP N N 117.496 0.1 1 213 771 117 ILE H H 8.713 0.02 1 214 771 117 ILE N N 128.015 0.1 1 215 772 118 GLU H H 8.774 0.02 1 216 772 118 GLU N N 121.172 0.1 1 217 773 119 VAL H H 7.500 0.02 1 218 773 119 VAL N N 118.219 0.1 1 219 774 120 ALA H H 7.907 0.02 1 220 774 120 ALA N N 122.254 0.1 1 221 775 121 TYR H H 9.202 0.02 1 222 775 121 TYR N N 118.036 0.1 1 223 776 122 SER H H 8.750 0.02 1 224 776 122 SER N N 115.242 0.1 1 225 777 123 LEU H H 8.113 0.02 1 226 777 123 LEU N N 122.814 0.1 1 227 778 124 LEU H H 7.914 0.02 1 228 778 124 LEU N N 119.884 0.1 1 229 779 125 ARG H H 7.805 0.02 1 230 779 125 ARG N N 117.314 0.1 1 231 780 126 GLY H H 7.776 0.02 1 232 780 126 GLY N N 108.132 0.1 1 233 781 127 GLY H H 8.027 0.02 1 234 781 127 GLY N N 107.784 0.1 1 235 782 128 SER H H 8.324 0.02 1 236 782 128 SER N N 115.317 0.1 1 237 783 129 ASP H H 8.488 0.02 1 238 783 129 ASP N N 123.092 0.1 1 239 784 130 ASP H H 8.197 0.02 1 240 784 130 ASP N N 120.671 0.1 1 241 785 131 SER H H 8.617 0.02 1 242 785 131 SER N N 119.720 0.1 1 243 786 132 SER H H 8.698 0.02 1 244 786 132 SER N N 117.395 0.1 1 245 787 133 LYS H H 7.458 0.02 1 246 787 133 LYS N N 122.325 0.1 1 247 788 134 ASP H H 9.010 0.02 1 248 788 134 ASP N N 125.763 0.1 1 249 790 136 ILE H H 8.947 0.02 1 250 790 136 ILE N N 117.917 0.1 1 251 791 137 ASP H H 7.335 0.02 1 252 791 137 ASP N N 121.083 0.1 1 253 792 138 VAL H H 7.819 0.02 1 254 792 138 VAL N N 121.092 0.1 1 255 793 139 ASN H H 7.992 0.02 1 256 793 139 ASN N N 118.848 0.1 1 257 794 140 TYR H H 8.531 0.02 1 258 794 140 TYR N N 119.194 0.1 1 259 795 141 GLU H H 8.340 0.02 1 260 795 141 GLU N N 120.949 0.1 1 261 796 142 LYS H H 7.598 0.02 1 262 796 142 LYS N N 117.302 0.1 1 263 797 143 LEU H H 7.433 0.02 1 264 797 143 LEU N N 113.784 0.1 1 265 798 144 LYS H H 7.545 0.02 1 266 798 144 LYS N N 114.471 0.1 1 267 799 145 THR H H 8.382 0.02 1 268 799 145 THR N N 114.392 0.1 1 269 800 146 ASP H H 8.288 0.02 1 270 800 146 ASP N N 128.012 0.1 1 271 801 147 ILE H H 8.075 0.02 1 272 801 147 ILE N N 125.939 0.1 1 273 802 148 LYS H H 8.793 0.02 1 274 802 148 LYS N N 125.865 0.1 1 275 803 149 VAL H H 9.220 0.02 1 276 803 149 VAL N N 123.652 0.1 1 277 804 150 VAL H H 8.709 0.02 1 278 804 150 VAL N N 131.217 0.1 1 279 805 151 ASP H H 8.817 0.02 1 280 805 151 ASP N N 128.271 0.1 1 281 806 152 ARG H H 8.826 0.02 1 282 806 152 ARG N N 127.087 0.1 1 283 807 153 ASP H H 8.514 0.02 1 284 807 153 ASP N N 117.548 0.1 1 285 808 154 SER H H 7.657 0.02 1 286 808 154 SER N N 115.324 0.1 1 287 809 155 GLU H H 9.026 0.02 1 288 809 155 GLU N N 123.642 0.1 1 289 810 156 GLU H H 8.697 0.02 1 290 810 156 GLU N N 117.971 0.1 1 291 811 157 ALA H H 7.415 0.02 1 292 811 157 ALA N N 119.643 0.1 1 293 812 158 GLU H H 7.785 0.02 1 294 812 158 GLU N N 118.318 0.1 1 295 813 159 ILE H H 8.036 0.02 1 296 813 159 ILE N N 120.412 0.1 1 297 814 160 ILE H H 7.743 0.02 1 298 814 160 ILE N N 119.984 0.1 1 299 815 161 ARG H H 8.845 0.02 1 300 815 161 ARG N N 118.212 0.1 1 301 816 162 LYS H H 8.205 0.02 1 302 816 162 LYS N N 121.915 0.1 1 303 817 163 TYR H H 8.480 0.02 1 304 817 163 TYR N N 122.519 0.1 1 305 818 164 VAL H H 8.426 0.02 1 306 818 164 VAL N N 119.620 0.1 1 307 819 165 LYS H H 8.171 0.02 1 308 819 165 LYS N N 117.316 0.1 1 309 820 166 ASN H H 9.265 0.02 1 310 820 166 ASN N N 115.578 0.1 1 311 821 167 THR H H 7.458 0.02 1 312 821 167 THR N N 105.570 0.1 1 313 822 168 HIS H H 7.137 0.02 1 314 822 168 HIS N N 120.013 0.1 1 315 828 174 ALA H H 8.520 0.02 1 316 828 174 ALA N N 122.468 0.1 1 317 829 175 TYR H H 6.918 0.02 1 318 829 175 TYR N N 111.562 0.1 1 319 830 176 ASP H H 8.293 0.02 1 320 830 176 ASP N N 119.629 0.1 1 321 832 178 GLU H H 8.644 0.02 1 322 832 178 GLU N N 122.314 0.1 1 323 833 179 VAL H H 9.178 0.02 1 324 833 179 VAL N N 126.026 0.1 1 325 834 180 ILE H H 9.003 0.02 1 326 834 180 ILE N N 129.475 0.1 1 327 835 181 ASP H H 7.274 0.02 1 328 835 181 ASP N N 114.490 0.1 1 329 836 182 ILE H H 8.628 0.02 1 330 836 182 ILE N N 119.724 0.1 1 331 837 183 PHE H H 9.461 0.02 1 332 837 183 PHE N N 123.339 0.1 1 333 838 184 LYS H H 9.672 0.02 1 334 838 184 LYS N N 126.610 0.1 1 335 839 185 ILE H H 7.866 0.02 1 336 839 185 ILE N N 120.216 0.1 1 337 840 186 GLU H H 8.128 0.02 1 338 840 186 GLU N N 119.905 0.1 1 339 841 187 ARG H H 9.727 0.02 1 340 841 187 ARG N N 131.504 0.1 1 341 842 188 GLU H H 8.862 0.02 1 342 842 188 GLU N N 128.028 0.1 1 343 843 189 GLY H H 9.172 0.02 1 344 843 189 GLY N N 114.795 0.1 1 345 844 190 GLU H H 7.783 0.02 1 346 844 190 GLU N N 124.579 0.1 1 347 845 191 CYS H H 9.145 0.02 1 348 845 191 CYS N N 118.322 0.1 1 349 846 192 GLN H H 8.530 0.02 1 350 846 192 GLN N N 119.788 0.1 1 351 847 193 ARG H H 7.590 0.02 1 352 847 193 ARG N N 120.394 0.1 1 353 848 194 TYR H H 8.131 0.02 1 354 848 194 TYR N N 118.252 0.1 1 355 849 195 LYS H H 7.242 0.02 1 356 849 195 LYS N N 117.908 0.1 1 357 851 197 PHE H H 8.183 0.02 1 358 851 197 PHE N N 115.694 0.1 1 359 852 198 LYS H H 7.376 0.02 1 360 852 198 LYS N N 119.859 0.1 1 361 853 199 GLN H H 7.001 0.02 1 362 853 199 GLN N N 110.851 0.1 1 363 854 200 LEU H H 7.579 0.02 1 364 854 200 LEU N N 124.080 0.1 1 365 855 201 HIS H H 7.821 0.02 1 366 855 201 HIS N N 118.335 0.1 1 367 856 202 ASN H H 8.683 0.02 1 368 856 202 ASN N N 112.903 0.1 1 369 857 203 ARG H H 8.031 0.02 1 370 857 203 ARG N N 118.848 0.1 1 371 858 204 ARG H H 8.435 0.02 1 372 858 204 ARG N N 121.864 0.1 1 373 859 205 LEU H H 8.116 0.02 1 374 859 205 LEU N N 125.053 0.1 1 375 860 206 LEU H H 8.805 0.02 1 376 860 206 LEU N N 126.179 0.1 1 377 861 207 TRP H H 8.655 0.02 1 378 861 207 TRP N N 119.497 0.1 1 379 862 208 HIS H H 9.031 0.02 1 380 862 208 HIS N N 116.478 0.1 1 381 864 210 SER H H 7.503 0.02 1 382 864 210 SER N N 113.071 0.1 1 383 865 211 ARG H H 7.868 0.02 1 384 865 211 ARG N N 121.968 0.1 1 385 866 212 THR H H 9.508 0.02 1 386 866 212 THR N N 119.840 0.1 1 387 867 213 THR H H 7.431 0.02 1 388 867 213 THR N N 106.981 0.1 1 389 868 214 ASN H H 7.981 0.02 1 390 868 214 ASN N N 117.830 0.1 1 391 869 215 PHE H H 7.798 0.02 1 392 869 215 PHE N N 118.322 0.1 1 393 870 216 ALA H H 9.636 0.02 1 394 870 216 ALA N N 125.641 0.1 1 395 871 217 GLY H H 8.941 0.02 1 396 871 217 GLY N N 109.044 0.1 1 397 872 218 ILE H H 8.361 0.02 1 398 872 218 ILE N N 121.989 0.1 1 399 873 219 LEU H H 8.665 0.02 1 400 873 219 LEU N N 116.411 0.1 1 401 874 220 SER H H 7.962 0.02 1 402 874 220 SER N N 112.377 0.1 1 403 875 221 GLN H H 8.469 0.02 1 404 875 221 GLN N N 116.976 0.1 1 405 876 222 GLY H H 7.818 0.02 1 406 876 222 GLY N N 114.186 0.1 1 407 877 223 LEU H H 8.633 0.02 1 408 877 223 LEU N N 118.172 0.1 1 409 878 224 ARG H H 8.081 0.02 1 410 878 224 ARG N N 127.016 0.1 1 411 879 225 ILE H H 7.046 0.02 1 412 879 225 ILE N N 114.116 0.1 1 413 880 226 ALA H H 7.896 0.02 1 414 880 226 ALA N N 128.948 0.1 1 415 883 229 GLU H H 9.402 0.02 1 416 883 229 GLU N N 113.924 0.1 1 417 884 230 ALA H H 7.453 0.02 1 418 884 230 ALA N N 119.958 0.1 1 419 886 232 VAL H H 9.211 0.02 1 420 886 232 VAL N N 125.450 0.1 1 421 887 233 THR H H 7.503 0.02 1 422 887 233 THR N N 106.713 0.1 1 423 888 234 GLY H H 8.056 0.02 1 424 888 234 GLY N N 107.630 0.1 1 425 889 235 TYR H H 7.179 0.02 1 426 889 235 TYR N N 117.129 0.1 1 427 891 237 PHE H H 8.865 0.02 1 428 891 237 PHE N N 112.705 0.1 1 429 892 238 GLY H H 7.988 0.02 1 430 892 238 GLY N N 104.537 0.1 1 431 893 239 LYS H H 9.153 0.02 1 432 893 239 LYS N N 121.219 0.1 1 433 894 240 GLY H H 6.874 0.02 1 434 894 240 GLY N N 112.231 0.1 1 435 895 241 ILE H H 8.456 0.02 1 436 895 241 ILE N N 121.117 0.1 1 437 896 242 TYR H H 8.343 0.02 1 438 896 242 TYR N N 127.694 0.1 1 439 897 243 PHE H H 10.374 0.02 1 440 897 243 PHE N N 117.812 0.1 1 441 899 245 ASP H H 9.188 0.02 1 442 899 245 ASP N N 116.674 0.1 1 443 900 246 MET H H 7.324 0.02 1 444 900 246 MET N N 113.146 0.1 1 445 901 247 VAL H H 8.335 0.02 1 446 901 247 VAL N N 126.778 0.1 1 447 902 248 SER H H 7.074 0.02 1 448 902 248 SER N N 113.352 0.1 1 449 903 249 LYS H H 6.712 0.02 1 450 903 249 LYS N N 118.442 0.1 1 451 904 250 SER H H 6.564 0.02 1 452 904 250 SER N N 112.997 0.1 1 453 905 251 ALA H H 9.019 0.02 1 454 905 251 ALA N N 123.638 0.1 1 455 906 252 ASN H H 7.099 0.02 1 456 906 252 ASN N N 115.852 0.1 1 457 907 253 TYR H H 7.505 0.02 1 458 907 253 TYR N N 115.997 0.1 1 459 908 254 CYS H H 7.384 0.02 1 460 908 254 CYS N N 117.345 0.1 1 461 909 255 HIS H H 7.629 0.02 1 462 909 255 HIS N N 112.841 0.1 1 463 910 256 THR H H 7.248 0.02 1 464 910 256 THR N N 107.866 0.1 1 465 911 257 SER H H 8.047 0.02 1 466 911 257 SER N N 113.395 0.1 1 467 912 258 GLN H H 8.369 0.02 1 468 912 258 GLN N N 119.186 0.1 1 469 913 259 GLY H H 8.083 0.02 1 470 913 259 GLY N N 104.359 0.1 1 471 914 260 ASP H H 7.239 0.02 1 472 914 260 ASP N N 119.349 0.1 1 473 916 262 ILE H H 7.759 0.02 1 474 916 262 ILE N N 121.969 0.1 1 475 917 263 GLY H H 9.112 0.02 1 476 917 263 GLY N N 113.595 0.1 1 477 918 264 LEU H H 9.671 0.02 1 478 918 264 LEU N N 121.097 0.1 1 479 919 265 ILE H H 8.335 0.02 1 480 919 265 ILE N N 115.333 0.1 1 481 921 267 LEU H H 8.840 0.02 1 482 921 267 LEU N N 118.295 0.1 1 483 922 268 GLY H H 9.558 0.02 1 484 922 268 GLY N N 109.869 0.1 1 485 923 269 GLU H H 8.869 0.02 1 486 923 269 GLU N N 126.098 0.1 1 487 924 270 VAL H H 8.759 0.02 1 488 924 270 VAL N N 127.106 0.1 1 489 925 271 ALA H H 8.287 0.02 1 490 925 271 ALA N N 130.495 0.1 1 491 926 272 LEU H H 7.707 0.02 1 492 926 272 LEU N N 123.345 0.1 1 493 927 273 GLY H H 7.344 0.02 1 494 927 273 GLY N N 104.765 0.1 1 495 928 274 ASN H H 11.668 0.02 1 496 928 274 ASN N N 128.370 0.1 1 497 929 275 MET H H 8.947 0.02 1 498 929 275 MET N N 125.635 0.1 1 499 930 276 TYR H H 9.777 0.02 1 500 930 276 TYR N N 128.631 0.1 1 501 931 277 GLU H H 8.755 0.02 1 502 931 277 GLU N N 128.568 0.1 1 503 932 278 LEU H H 8.813 0.02 1 504 932 278 LEU N N 124.850 0.1 1 505 933 279 LYS H H 8.599 0.02 1 506 933 279 LYS N N 117.685 0.1 1 507 934 280 HIS H H 7.267 0.02 1 508 934 280 HIS N N 112.621 0.1 1 509 935 281 ALA H H 8.512 0.02 1 510 935 281 ALA N N 122.089 0.1 1 511 936 282 SER H H 6.980 0.02 1 512 936 282 SER N N 116.002 0.1 1 513 938 284 ILE H H 7.216 0.02 1 514 938 284 ILE N N 125.959 0.1 1 515 939 285 SER H H 8.777 0.02 1 516 939 285 SER N N 119.136 0.1 1 517 940 286 LYS H H 7.444 0.02 1 518 940 286 LYS N N 120.999 0.1 1 519 941 287 LEU H H 8.524 0.02 1 520 941 287 LEU N N 125.366 0.1 1 521 943 289 LYS H H 8.176 0.02 1 522 943 289 LYS N N 121.832 0.1 1 523 944 290 GLY H H 8.785 0.02 1 524 944 290 GLY N N 113.554 0.1 1 525 945 291 LYS H H 7.458 0.02 1 526 945 291 LYS N N 116.222 0.1 1 527 946 292 HIS H H 9.625 0.02 1 528 946 292 HIS N N 117.764 0.1 1 529 947 293 SER H H 8.273 0.02 1 530 947 293 SER N N 114.024 0.1 1 531 948 294 VAL H H 9.393 0.02 1 532 948 294 VAL N N 120.836 0.1 1 533 949 295 LYS H H 8.147 0.02 1 534 949 295 LYS N N 125.629 0.1 1 535 950 296 GLY H H 9.470 0.02 1 536 950 296 GLY N N 116.042 0.1 1 537 951 297 LEU H H 8.526 0.02 1 538 951 297 LEU N N 124.947 0.1 1 539 952 298 GLY H H 9.060 0.02 1 540 952 298 GLY N N 109.441 0.1 1 541 953 299 LYS H H 7.793 0.02 1 542 953 299 LYS N N 120.757 0.1 1 543 954 300 THR H H 7.684 0.02 1 544 954 300 THR N N 116.705 0.1 1 545 955 301 THR H H 9.227 0.02 1 546 955 301 THR N N 121.248 0.1 1 547 957 303 ASP H H 8.627 0.02 1 548 957 303 ASP N N 126.079 0.1 1 549 960 306 ALA H H 7.577 0.02 1 550 960 306 ALA N N 123.595 0.1 1 551 961 307 ASN H H 7.168 0.02 1 552 961 307 ASN N N 116.747 0.1 1 553 962 308 ILE H H 7.864 0.02 1 554 962 308 ILE N N 116.746 0.1 1 555 963 309 SER H H 8.261 0.02 1 556 963 309 SER N N 115.672 0.1 1 557 964 310 LEU H H 9.243 0.02 1 558 964 310 LEU N N 128.718 0.1 1 559 965 311 ASP H H 9.367 0.02 1 560 965 311 ASP N N 127.887 0.1 1 561 966 312 GLY H H 8.105 0.02 1 562 966 312 GLY N N 102.533 0.1 1 563 967 313 VAL H H 7.528 0.02 1 564 967 313 VAL N N 121.728 0.1 1 565 968 314 ASP H H 8.381 0.02 1 566 968 314 ASP N N 126.736 0.1 1 567 969 315 VAL H H 9.124 0.02 1 568 969 315 VAL N N 123.681 0.1 1 569 971 317 LEU H H 6.894 0.02 1 570 971 317 LEU N N 111.739 0.1 1 571 972 318 GLY H H 8.676 0.02 1 572 972 318 GLY N N 106.377 0.1 1 573 973 319 THR H H 7.680 0.02 1 574 973 319 THR N N 108.050 0.1 1 575 974 320 GLY H H 8.422 0.02 1 576 974 320 GLY N N 108.348 0.1 1 577 975 321 ILE H H 9.368 0.02 1 578 975 321 ILE N N 122.612 0.1 1 579 976 322 SER H H 8.509 0.02 1 580 976 322 SER N N 115.102 0.1 1 581 977 323 SER H H 8.813 0.02 1 582 977 323 SER N N 122.500 0.1 1 583 978 324 GLY H H 8.455 0.02 1 584 978 324 GLY N N 110.510 0.1 1 585 979 325 VAL H H 7.737 0.02 1 586 979 325 VAL N N 121.508 0.1 1 587 980 326 ASN H H 8.606 0.02 1 588 980 326 ASN N N 124.069 0.1 1 589 981 327 ASP H H 8.956 0.02 1 590 981 327 ASP N N 119.510 0.1 1 591 982 328 THR H H 6.988 0.02 1 592 982 328 THR N N 109.554 0.1 1 593 983 329 SER H H 8.449 0.02 1 594 983 329 SER N N 120.588 0.1 1 595 984 330 LEU H H 8.221 0.02 1 596 984 330 LEU N N 125.269 0.1 1 597 985 331 LEU H H 8.953 0.02 1 598 985 331 LEU N N 123.740 0.1 1 599 986 332 TYR H H 7.208 0.02 1 600 986 332 TYR N N 114.043 0.1 1 601 987 333 ASN H H 10.483 0.02 1 602 987 333 ASN N N 119.654 0.1 1 603 988 334 GLU H H 8.500 0.02 1 604 988 334 GLU N N 118.277 0.1 1 605 990 336 ILE H H 9.199 0.02 1 606 990 336 ILE N N 122.855 0.1 1 607 991 337 VAL H H 7.736 0.02 1 608 991 337 VAL N N 113.290 0.1 1 609 993 339 ASP H H 6.816 0.02 1 610 993 339 ASP N N 119.754 0.1 1 611 994 340 ILE H H 8.472 0.02 1 612 994 340 ILE N N 120.584 0.1 1 613 995 341 ALA H H 9.167 0.02 1 614 995 341 ALA N N 123.161 0.1 1 615 996 342 GLN H H 7.114 0.02 1 616 996 342 GLN N N 112.921 0.1 1 617 997 343 VAL H H 6.727 0.02 1 618 997 343 VAL N N 116.058 0.1 1 619 998 344 ASN H H 8.674 0.02 1 620 998 344 ASN N N 124.781 0.1 1 621 999 345 LEU H H 10.254 0.02 1 622 999 345 LEU N N 129.080 0.1 1 623 1000 346 LYS H H 8.090 0.02 1 624 1000 346 LYS N N 118.298 0.1 1 625 1001 347 TYR H H 8.354 0.02 1 626 1001 347 TYR N N 113.089 0.1 1 627 1002 348 LEU H H 9.437 0.02 1 628 1002 348 LEU N N 123.708 0.1 1 629 1003 349 LEU H H 9.836 0.02 1 630 1003 349 LEU N N 127.829 0.1 1 631 1004 350 LYS H H 8.665 0.02 1 632 1004 350 LYS N N 121.804 0.1 1 633 1005 351 LEU H H 9.375 0.02 1 634 1005 351 LEU N N 128.134 0.1 1 635 1006 352 LYS H H 9.178 0.02 1 636 1006 352 LYS N N 122.319 0.1 1 637 1007 353 PHE H H 9.281 0.02 1 638 1007 353 PHE N N 128.094 0.1 1 639 1008 354 ASN H H 8.667 0.02 1 640 1008 354 ASN N N 122.376 0.1 1 641 1009 355 PHE H H 8.719 0.02 1 642 1009 355 PHE N N 124.955 0.1 1 643 1010 356 LYS H H 8.440 0.02 1 644 1010 356 LYS N N 122.833 0.1 1 645 1011 357 THR H H 8.271 0.02 1 646 1011 357 THR N N 114.574 0.1 1 647 1012 358 SER H H 8.236 0.02 1 648 1012 358 SER N N 117.776 0.1 1 649 1013 359 LEU H H 8.121 0.02 1 650 1013 359 LEU N N 124.193 0.1 1 651 1014 360 TRP H H 7.503 0.02 1 652 1014 360 TRP N N 125.373 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 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 VAL N 1118 19 2 4 ASN N 1057 35 3 6 GLY N 880 20 4 7 THR N 983 11 5 8 LYS N 1367 50 6 9 SER N 1530 49 7 10 LYS N 1481 76 8 11 LEU N 1041 19 9 13 LYS N 3013 789 10 15 VAL N 3405 450 11 16 GLN N 2813 100 12 17 ASP N 2618 122 13 18 LEU N 2652 92 14 19 ILE N 2693 239 15 20 LYS N 3059 175 16 21 MET N 2930 106 17 22 ILE N 2907 447 18 23 PHE N 2645 214 19 24 ASP N 2798 141 20 25 VAL N 2601 202 21 26 GLU N 2777 100 22 27 SER N 2932 194 23 28 MET N 2726 304 24 29 LYS N 2608 63 25 30 LYS N 2620 479 26 31 ALA N 2770 54 27 32 MET N 2514 118 28 33 VAL N 2789 100 29 34 GLU N 2823 130 30 35 TYR N 2581 113 31 36 GLU N 2807 90 32 37 ILE N 2358 33 33 38 ASP N 2457 128 34 39 LEU N 2928 271 35 40 GLN N 2713 106 36 41 LYS N 3183 193 37 42 MET N 2434 135 38 44 LEU N 2333 164 39 46 LYS N 2484 102 40 47 LEU N 1865 161 41 48 SER N 2504 151 42 49 LYS N 2072 111 43 50 ARG N 2202 158 44 51 GLN N 2820 70 45 52 ILE N 3048 285 46 53 GLN N 2965 279 47 54 ALA N 3022 168 48 55 ALA N 2423 108 49 56 TYR N 2566 234 50 57 SER N 2769 111 51 58 ILE N 2901 294 52 59 LEU N 2916 79 53 60 SER N 2715 166 54 61 GLU N 2740 268 55 62 VAL N 2782 152 56 63 GLN N 2642 142 57 64 GLN N 2431 95 58 65 ALA N 2520 125 59 66 VAL N 2739 199 60 67 SER N 2544 90 61 68 GLN N 2644 52 62 69 GLY N 2020 60 63 70 SER N 1257 26 64 71 SER N 1442 65 65 72 ASP N 2221 189 66 73 SER N 2443 48 67 74 GLN N 2460 185 68 75 ILE N 2515 107 69 76 LEU N 2330 60 70 77 ASP N 2761 114 71 78 LEU N 3134 68 72 79 SER N 3167 398 73 80 ASN N 2883 70 74 81 ARG N 2358 198 75 82 PHE N 2534 140 76 83 TYR N 3543 279 77 84 THR N 2889 96 78 85 LEU N 2770 137 79 86 ILE N 2806 118 80 88 HIS N 2961 126 81 89 ASP N 3049 218 82 90 PHE N 2275 42 83 91 GLY N 1899 32 84 93 LYS N 2231 39 85 94 LYS N 2002 58 86 97 LEU N 2468 115 87 98 LEU N 2856 290 88 99 ASN N 2281 135 89 100 ASN N 2853 130 90 101 ALA N 2795 319 91 102 ASP N 2367 60 92 103 SER N 3069 217 93 104 VAL N 2553 89 94 105 GLN N 2642 100 95 106 ALA N 2930 182 96 107 LYS N 2415 126 97 108 ALA N 2724 263 98 109 GLU N 3024 129 99 110 MET N 2839 68 100 111 LEU N 2844 103 101 112 ASP N 3242 182 102 113 ASN N 2701 288 103 114 LEU N 3293 153 104 115 LEU N 2658 216 105 116 ASP N 2865 203 106 117 ILE N 2567 226 107 118 GLU N 2489 131 108 119 VAL N 2493 189 109 120 ALA N 2938 138 110 121 TYR N 2475 250 111 122 SER N 2857 274 112 123 LEU N 2019 61 113 124 LEU N 2397 181 114 125 ARG N 2186 124 115 126 GLY N 1147 30 116 127 GLY N 1077 32 117 128 SER N 1502 23 118 129 ASP N 1041 34 119 130 ASP N 1151 28 120 131 SER N 1853 129 121 132 SER N 1377 48 122 133 LYS N 1601 27 123 134 ASP N 2250 117 124 136 ILE N 2918 158 125 137 ASP N 2931 170 126 138 VAL N 2268 159 127 139 ASN N 2821 166 128 140 TYR N 2476 158 129 141 GLU N 2333 64 130 142 LYS N 2633 197 131 143 LEU N 2299 162 132 144 LYS N 2343 159 133 145 THR N 2941 222 134 146 ASP N 2658 577 135 147 ILE N 3154 365 136 148 LYS N 3187 288 137 149 VAL N 2882 259 138 150 VAL N 2718 339 139 151 ASP N 2150 117 140 152 ARG N 2162 166 141 153 ASP N 2539 136 142 154 SER N 2394 61 143 155 GLU N 2433 298 144 156 GLU N 2377 322 145 157 ALA N 2580 130 146 158 GLU N 2755 64 147 159 ILE N 3343 196 148 160 ILE N 2532 243 149 161 ARG N 3156 162 150 162 LYS N 2760 209 151 163 TYR N 1367 75 152 164 VAL N 2731 331 153 165 LYS N 2384 290 154 166 ASN N 2893 343 155 167 THR N 3265 333 156 168 HIS N 2891 263 157 174 ALA N 1614 155 158 175 TYR N 2436 86 159 176 ASP N 2439 267 160 178 GLU N 2845 246 161 179 VAL N 3353 323 162 180 ILE N 2389 178 163 181 ASP N 2817 195 164 182 ILE N 1999 105 165 183 PHE N 3375 266 166 184 LYS N 2634 191 167 185 ILE N 3276 527 168 188 GLU N 2483 215 169 189 GLY N 2282 281 170 190 GLU N 2231 188 171 191 CYS N 2441 538 172 193 ARG N 2009 172 173 194 TYR N 2951 180 174 195 LYS N 3238 167 175 197 PHE N 3695 648 176 198 LYS N 2259 242 177 199 GLN N 2172 132 178 200 LEU N 2017 188 179 201 HIS N 2844 100 180 202 ASN N 2804 378 181 203 ARG N 3096 118 182 204 ARG N 2575 88 183 205 LEU N 2493 444 184 206 LEU N 2540 159 185 207 TRP N 3281 114 186 208 HIS N 2658 76 187 210 SER N 3100 165 188 211 ARG N 2555 252 189 212 THR N 2885 457 190 213 THR N 2692 83 191 214 ASN N 2615 119 192 215 PHE N 2686 140 193 216 ALA N 2034 80 194 217 GLY N 2237 452 195 218 ILE N 2750 65 196 219 LEU N 2310 227 197 220 SER N 2210 116 198 221 GLN N 3086 307 199 222 GLY N 2057 232 200 223 LEU N 2645 149 201 224 ARG N 1475 314 202 225 ILE N 2505 319 203 226 ALA N 3188 434 204 229 GLU N 2644 108 205 230 ALA N 2687 117 206 232 VAL N 1770 633 207 233 THR N 2361 271 208 234 GLY N 1683 82 209 235 TYR N 2667 129 210 237 PHE N 3592 216 211 238 GLY N 2626 167 212 239 LYS N 2828 251 213 240 GLY N 2669 143 214 241 ILE N 2577 185 215 242 TYR N 3510 479 216 243 PHE N 2130 315 217 245 ASP N 3420 1230 218 246 MET N 2148 116 219 247 VAL N 2666 215 220 248 SER N 2444 136 221 249 LYS N 2598 306 222 250 SER N 2570 445 223 251 ALA N 2433 185 224 252 ASN N 2946 168 225 253 TYR N 2849 304 226 254 CYS N 2531 158 227 255 HIS N 2725 121 228 256 THR N 2772 219 229 257 SER N 1683 64 230 258 GLN N 2970 166 231 259 GLY N 2614 210 232 260 ASP N 2574 68 233 262 ILE N 2383 63 234 263 GLY N 2805 125 235 264 LEU N 2458 230 236 265 ILE N 1583 33 237 267 LEU N 3032 163 238 268 GLY N 2773 293 239 269 GLU N 2566 300 240 270 VAL N 2752 198 241 271 ALA N 2149 189 242 272 LEU N 2403 123 243 273 GLY N 2617 334 244 274 ASN N 2332 237 245 275 MET N 2880 124 246 276 TYR N 3406 774 247 277 GLU N 3296 201 248 278 LEU N 2750 222 249 279 LYS N 2780 233 250 280 HIS N 2694 146 251 281 ALA N 2235 342 252 282 SER N 2096 137 253 284 ILE N 2113 62 254 285 SER N 1654 166 255 286 LYS N 2259 116 256 287 LEU N 2469 69 257 289 LYS N 2701 44 258 290 GLY N 2780 145 259 291 LYS N 2929 66 260 292 HIS N 2243 373 261 293 SER N 2617 204 262 294 VAL N 2090 340 263 295 LYS N 2570 330 264 296 GLY N 3503 328 265 297 LEU N 2345 87 266 298 GLY N 3193 307 267 299 LYS N 2605 203 268 300 THR N 2778 109 269 301 THR N 2929 312 270 303 ASP N 2514 207 271 306 ALA N 3108 232 272 307 ASN N 2456 107 273 308 ILE N 2606 134 274 309 SER N 1381 25 275 310 LEU N 2469 243 276 311 ASP N 2679 119 277 312 GLY N 2300 131 278 313 VAL N 2227 70 279 314 ASP N 2978 259 280 315 VAL N 3150 177 281 317 LEU N 2404 69 282 318 GLY N 2926 167 283 319 THR N 2590 100 284 320 GLY N 2764 294 285 321 ILE N 2249 292 286 322 SER N 2503 194 287 323 SER N 2027 133 288 324 GLY N 2504 123 289 325 VAL N 2932 54 290 326 ASN N 2218 251 291 327 ASP N 2723 198 292 328 THR N 2512 44 293 329 SER N 2257 162 294 330 LEU N 1943 124 295 331 LEU N 3050 330 296 332 TYR N 2857 216 297 333 ASN N 2780 367 298 334 GLU N 2767 228 299 336 ILE N 2834 404 300 337 VAL N 1895 144 301 339 ASP N 2726 101 302 340 ILE N 2619 185 303 341 ALA N 2433 152 304 342 GLN N 2756 190 305 343 VAL N 2635 127 306 344 ASN N 1047 42 307 345 LEU N 3054 664 308 346 LYS N 2598 134 309 347 TYR N 3089 457 310 348 LEU N 3107 184 311 349 LEU N 3275 342 312 350 LYS N 2795 294 313 351 LEU N 3027 575 314 352 LYS N 2680 296 315 353 PHE N 2337 297 316 354 ASN N 2773 111 317 355 PHE N 2682 235 318 356 LYS N 1948 134 319 357 THR N 964 284 320 359 LEU N 924 4 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 158.52 4.35 2 4 ASN N 92.41 1.36 3 6 GLY N 65.68 3.09 4 7 THR N 65.31 1.74 5 8 LYS N 45.67 3.16 6 9 SER N 42.98 0.83 7 10 LYS N 35.92 1.43 8 11 LEU N 85.30 3.32 9 13 LYS N 15.24 3.38 10 15 VAL N 25.79 1.42 11 16 GLN N 17.30 0.92 12 17 ASP N 25.91 0.57 13 18 LEU N 26.46 2.00 14 19 ILE N 23.94 1.40 15 20 LYS N 23.98 0.98 16 21 MET N 25.75 0.86 17 22 ILE N 17.84 2.01 18 23 PHE N 22.65 1.12 19 24 ASP N 28.89 0.91 20 25 VAL N 23.99 0.62 21 26 GLU N 24.33 1.04 22 27 SER N 26.38 0.98 23 28 MET N 26.32 0.54 24 29 LYS N 21.98 0.93 25 30 LYS N 22.44 0.72 26 31 ALA N 22.71 0.50 27 32 MET N 23.71 1.17 28 33 VAL N 24.59 0.70 29 34 GLU N 21.45 0.85 30 35 TYR N 26.24 1.23 31 36 GLU N 19.91 1.52 32 37 ILE N 22.93 1.03 33 38 ASP N 15.90 1.33 34 39 LEU N 26.82 1.54 35 40 GLN N 27.78 1.08 36 41 LYS N 32.46 0.74 37 42 MET N 27.00 0.48 38 44 LEU N 26.14 0.45 39 46 LYS N 22.56 1.27 40 47 LEU N 27.64 1.60 41 48 SER N 23.68 0.97 42 49 LYS N 24.39 1.23 43 50 ARG N 22.86 0.92 44 51 GLN N 24.40 0.39 45 52 ILE N 27.66 1.60 46 53 GLN N 24.12 1.36 47 54 ALA N 26.90 1.92 48 55 ALA N 22.71 0.86 49 56 TYR N 25.77 1.25 50 57 SER N 22.72 0.51 51 58 ILE N 23.50 1.45 52 59 LEU N 25.10 1.30 53 60 SER N 21.91 2.19 54 61 GLU N 22.59 0.61 55 62 VAL N 22.13 1.09 56 63 GLN N 23.70 2.20 57 64 GLN N 25.87 1.79 58 65 ALA N 21.30 0.87 59 66 VAL N 26.73 0.58 60 67 SER N 27.60 0.85 61 68 GLN N 25.34 1.02 62 69 GLY N 30.90 0.59 63 70 SER N 43.29 0.51 64 71 SER N 45.85 1.60 65 72 ASP N 23.87 1.91 66 73 SER N 24.91 0.48 67 74 GLN N 27.41 0.94 68 75 ILE N 25.74 0.61 69 76 LEU N 25.72 1.47 70 77 ASP N 25.67 1.47 71 78 LEU N 25.66 1.32 72 79 SER N 33.92 1.33 73 80 ASN N 22.73 1.01 74 81 ARG N 30.34 0.54 75 82 PHE N 26.34 1.19 76 83 TYR N 24.07 0.88 77 84 THR N 27.07 0.74 78 85 LEU N 26.07 0.73 79 86 ILE N 24.94 0.80 80 88 HIS N 19.93 1.00 81 89 ASP N 22.74 0.58 82 90 PHE N 36.25 0.82 83 91 GLY N 29.98 0.33 84 93 LYS N 26.05 0.76 85 94 LYS N 34.86 0.68 86 97 LEU N 30.61 1.00 87 98 LEU N 26.08 3.43 88 99 ASN N 34.52 1.67 89 100 ASN N 25.16 1.08 90 101 ALA N 26.34 2.87 91 102 ASP N 28.03 1.14 92 103 SER N 23.32 0.77 93 104 VAL N 22.65 2.05 94 105 GLN N 27.62 0.86 95 106 ALA N 24.70 0.52 96 107 LYS N 27.62 1.51 97 108 ALA N 20.36 1.86 98 109 GLU N 26.45 1.60 99 110 MET N 20.83 0.93 100 111 LEU N 24.09 0.68 101 112 ASP N 22.81 0.56 102 113 ASN N 26.64 1.40 103 114 LEU N 20.88 0.72 104 115 LEU N 25.87 0.76 105 116 ASP N 19.62 0.54 106 117 ILE N 23.39 1.47 107 118 GLU N 21.12 1.43 108 119 VAL N 24.47 0.59 109 120 ALA N 26.60 1.24 110 121 TYR N 22.28 0.90 111 122 SER N 24.62 0.85 112 123 LEU N 28.61 1.10 113 124 LEU N 25.59 0.61 114 125 ARG N 29.41 0.59 115 126 GLY N 42.97 0.66 116 127 GLY N 66.55 1.04 117 128 SER N 55.03 1.27 118 129 ASP N 85.61 1.35 119 130 ASP N 59.63 0.42 120 131 SER N 42.25 1.76 121 132 SER N 39.23 0.64 122 133 LYS N 32.88 0.43 123 134 ASP N 32.19 1.04 124 136 ILE N 26.27 0.74 125 137 ASP N 24.80 1.73 126 138 VAL N 27.02 1.35 127 139 ASN N 24.51 0.41 128 140 TYR N 24.19 1.42 129 141 GLU N 26.61 0.61 130 142 LYS N 24.98 0.73 131 144 LYS N 25.40 1.01 132 145 THR N 28.59 0.44 133 146 ASP N 26.59 1.37 134 147 ILE N 32.76 2.32 135 148 LYS N 24.03 0.37 136 149 VAL N 26.73 0.59 137 150 VAL N 27.09 1.33 138 151 ASP N 28.83 1.80 139 152 ARG N 25.51 0.96 140 153 ASP N 26.14 0.49 141 154 SER N 31.31 0.90 142 155 GLU N 26.52 0.69 143 156 GLU N 25.88 1.31 144 157 ALA N 25.51 0.67 145 158 GLU N 27.01 1.04 146 159 ILE N 29.15 1.78 147 160 ILE N 25.26 1.93 148 161 ARG N 26.15 1.14 149 162 LYS N 21.72 0.82 150 163 TYR N 42.62 1.67 151 164 VAL N 26.04 2.28 152 165 LYS N 21.06 2.63 153 166 ASN N 23.61 2.87 154 167 THR N 19.20 0.25 155 168 HIS N 16.38 1.35 156 174 ALA N 34.45 1.55 157 175 TYR N 26.70 1.11 158 176 ASP N 25.31 1.81 159 178 GLU N 25.05 0.53 160 179 VAL N 25.69 0.67 161 180 ILE N 23.73 2.99 162 181 ASP N 27.02 1.06 163 182 ILE N 34.26 0.89 164 183 PHE N 26.73 2.39 165 184 LYS N 24.06 1.65 166 185 ILE N 23.95 3.86 167 188 GLU N 22.73 1.50 168 189 GLY N 22.47 0.86 169 190 GLU N 24.63 2.86 170 191 CYS N 20.77 4.62 171 194 TYR N 22.87 3.81 172 197 PHE N 23.66 1.77 173 198 LYS N 28.09 1.34 174 199 GLN N 28.95 1.73 175 200 LEU N 26.70 1.22 176 201 HIS N 25.27 0.86 177 202 ASN N 29.08 1.17 178 203 ARG N 26.62 0.46 179 204 ARG N 27.88 0.66 180 205 LEU N 28.81 2.37 181 206 LEU N 28.25 1.07 182 207 TRP N 27.71 1.13 183 208 HIS N 22.25 1.46 184 210 SER N 23.85 1.07 185 211 ARG N 25.25 0.95 186 212 THR N 24.82 1.49 187 213 THR N 24.77 0.41 188 214 ASN N 25.74 0.43 189 215 PHE N 26.45 1.17 190 216 ALA N 25.44 2.64 191 217 GLY N 24.27 1.14 192 218 ILE N 27.29 0.37 193 219 LEU N 24.07 1.61 194 220 SER N 27.28 2.03 195 221 GLN N 25.72 0.70 196 222 GLY N 25.24 1.87 197 223 LEU N 23.86 1.27 198 224 ARG N 25.82 2.00 199 225 ILE N 32.71 1.14 200 226 ALA N 23.19 3.38 201 229 GLU N 24.59 1.07 202 230 ALA N 23.42 0.83 203 233 THR N 21.18 0.66 204 235 TYR N 27.76 0.86 205 237 PHE N 28.97 2.38 206 238 GLY N 28.58 3.19 207 239 LYS N 31.21 1.62 208 241 ILE N 26.81 0.60 209 242 TYR N 26.41 3.11 210 243 PHE N 23.02 1.60 211 245 ASP N 31.35 5.31 212 246 MET N 21.78 1.32 213 247 VAL N 24.28 1.50 214 248 SER N 23.52 0.81 215 249 LYS N 23.25 2.40 216 250 SER N 25.23 2.61 217 251 ALA N 26.52 0.24 218 252 ASN N 25.07 0.84 219 253 TYR N 27.70 0.31 220 254 CYS N 25.76 1.22 221 255 HIS N 26.25 0.46 222 256 THR N 25.66 1.18 223 257 SER N 26.68 1.33 224 258 GLN N 23.39 3.29 225 259 GLY N 26.15 1.05 226 260 ASP N 29.87 1.26 227 262 ILE N 25.26 0.66 228 263 GLY N 24.72 1.62 229 264 LEU N 26.75 3.82 230 267 LEU N 26.74 1.52 231 268 GLY N 26.87 1.68 232 269 GLU N 26.78 1.65 233 270 VAL N 27.40 2.96 234 271 ALA N 32.75 4.90 235 272 LEU N 30.22 1.80 236 273 GLY N 26.14 1.94 237 274 ASN N 26.77 3.68 238 275 MET N 28.11 1.66 239 276 TYR N 22.86 3.88 240 277 GLU N 26.80 2.01 241 278 LEU N 25.38 1.88 242 279 LYS N 34.84 1.38 243 280 HIS N 27.78 0.60 244 281 ALA N 30.25 0.41 245 282 SER N 44.35 2.71 246 284 ILE N 31.83 2.03 247 285 SER N 27.86 1.45 248 286 LYS N 37.79 0.76 249 287 LEU N 29.49 0.61 250 289 LYS N 23.94 0.48 251 290 GLY N 31.39 3.28 252 291 LYS N 25.56 0.33 253 292 HIS N 28.77 2.28 254 293 SER N 21.90 1.15 255 294 VAL N 24.54 3.88 256 295 LYS N 25.15 1.16 257 296 GLY N 24.62 1.38 258 297 LEU N 25.58 0.57 259 298 GLY N 26.73 3.29 260 299 LYS N 27.31 1.82 261 300 THR N 26.06 0.98 262 301 THR N 24.69 0.75 263 303 ASP N 24.98 1.01 264 306 ALA N 22.93 0.56 265 307 ASN N 28.67 0.48 266 308 ILE N 22.91 0.88 267 309 SER N 29.07 1.28 268 310 LEU N 26.89 0.64 269 311 ASP N 27.61 0.88 270 312 GLY N 28.07 1.04 271 313 VAL N 27.24 0.70 272 314 ASP N 23.33 1.46 273 315 VAL N 24.45 1.98 274 317 LEU N 29.10 2.14 275 318 GLY N 27.33 1.68 276 319 THR N 21.69 0.80 277 320 GLY N 24.18 1.34 278 321 ILE N 28.58 1.62 279 322 SER N 26.21 1.35 280 323 SER N 27.21 0.41 281 324 GLY N 25.16 0.76 282 325 VAL N 24.87 1.34 283 326 ASN N 26.98 1.12 284 327 ASP N 27.22 1.74 285 328 THR N 34.37 0.60 286 329 SER N 29.94 1.45 287 330 LEU N 24.97 0.36 288 331 LEU N 23.79 1.10 289 332 TYR N 26.12 1.59 290 333 ASN N 19.73 1.27 291 334 GLU N 26.30 2.08 292 336 ILE N 25.02 1.34 293 337 VAL N 26.46 2.11 294 339 ASP N 26.32 0.91 295 340 ILE N 25.91 0.77 296 341 ALA N 21.50 0.76 297 343 VAL N 26.42 0.23 298 345 LEU N 23.44 8.15 299 346 LYS N 27.72 1.08 300 347 TYR N 23.90 0.89 301 348 LEU N 26.39 1.72 302 349 LEU N 22.75 0.85 303 350 LYS N 24.70 0.71 304 351 LEU N 25.71 1.36 305 352 LYS N 29.09 2.11 306 353 PHE N 22.44 2.67 307 354 ASN N 25.44 0.96 308 355 PHE N 32.77 0.72 309 356 LYS N 33.88 1.11 310 357 THR N 79.93 1.90 311 359 LEU N 279.09 4.00 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 _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 -0.511 0.006 4 ASN -0.152 0.011 6 GLY 0.099 0.023 7 THR 0.351 0.010 8 LYS 0.400 0.015 9 SER 0.377 0.030 10 LYS 0.595 0.047 11 LEU 0.201 0.009 13 LYS 0.505 0.156 15 VAL 0.722 0.079 16 GLN 0.952 0.186 17 ASP 0.966 0.052 18 LEU 0.763 0.092 19 ILE 0.781 0.072 20 LYS 0.854 0.077 21 MET 0.769 0.061 23 PHE 0.741 0.066 24 ASP 0.234 0.027 25 VAL 0.774 0.056 26 GLU 0.787 0.038 27 SER 0.677 0.052 28 MET 0.638 0.080 29 LYS 0.777 0.045 30 LYS 0.682 0.043 31 ALA 0.654 0.038 32 MET 0.494 0.057 33 VAL 0.549 0.051 34 GLU 0.962 0.072 35 TYR 0.728 0.060 36 GLU 0.432 0.073 37 ILE 0.519 0.048 38 ASP 0.770 0.084 39 LEU 0.538 0.051 40 GLN 0.832 0.054 41 LYS 0.638 0.044 42 MET 0.627 0.037 44 LEU 0.832 0.035 46 LYS 0.555 0.061 47 LEU 0.385 0.052 48 SER 0.819 0.040 49 LYS 0.274 0.074 50 ARG 0.613 0.046 51 GLN 0.785 0.049 52 ILE 0.480 0.064 53 GLN 0.748 0.044 54 ALA 0.851 0.046 55 ALA 0.873 0.049 56 TYR 0.735 0.066 57 SER 0.568 0.041 58 ILE 0.736 0.041 59 LEU 0.628 0.055 60 SER 0.770 0.054 61 GLU 0.639 0.054 62 VAL 0.760 0.050 63 GLN 0.648 0.039 64 GLN 0.501 0.039 65 ALA 0.736 0.043 66 VAL 0.637 0.036 67 SER 0.534 0.032 68 GLN 0.581 0.021 69 GLY 0.383 0.023 70 SER 0.312 0.008 71 SER 0.266 0.016 72 ASP 0.907 0.074 73 SER 0.725 0.032 74 GLN 0.676 0.035 75 ILE 0.522 0.041 76 LEU 0.576 0.037 77 ASP 0.781 0.030 78 LEU 0.691 0.058 79 SER 0.559 0.064 80 ASN 0.770 0.058 81 ARG 0.746 0.061 82 PHE 0.621 0.049 83 TYR 0.771 0.064 84 THR 0.673 0.050 85 LEU 0.763 0.052 86 ILE 0.690 0.028 88 HIS 0.873 0.064 89 ASP 0.722 0.081 90 PHE 0.152 0.029 91 GLY 0.482 0.022 93 LYS 0.269 0.020 94 LYS 0.081 0.018 97 LEU 0.498 0.038 98 LEU 0.648 0.101 99 ASN 0.434 0.027 100 ASN 0.859 0.035 101 ALA 0.603 0.085 102 ASP 0.556 0.030 103 SER 0.743 0.040 104 VAL 0.797 0.054 105 GLN 0.872 0.052 106 ALA 0.907 0.046 107 LYS 0.448 0.046 108 ALA 0.725 0.100 109 GLU 0.745 0.045 110 MET 0.689 0.081 111 LEU 0.907 0.046 112 ASP 0.518 0.040 113 ASN 0.695 0.082 114 LEU 0.823 0.093 115 LEU 0.643 0.073 116 ASP 0.759 0.072 117 ILE 1.153 0.151 118 GLU 0.954 0.099 119 VAL 0.751 0.067 120 ALA 0.485 0.057 121 TYR 0.698 0.080 122 SER 0.931 0.086 123 LEU 0.757 0.065 124 LEU 0.747 0.054 125 ARG 0.651 0.038 126 GLY 0.586 0.020 127 GLY 0.397 0.010 128 SER 0.389 0.019 129 ASP 0.201 0.009 130 ASP 0.247 0.009 131 SER 0.297 0.028 132 SER 0.297 0.020 133 LYS 0.337 0.019 134 ASP 0.611 0.055 136 ILE 0.598 0.034 137 ASP 0.568 0.069 138 VAL 0.944 0.090 139 ASN 0.659 0.038 140 TYR 0.615 0.054 141 GLU 0.896 0.042 142 LYS 0.445 0.049 143 LEU 0.525 0.055 144 LYS 0.536 0.055 145 THR 0.799 0.066 146 ASP 0.730 0.091 147 ILE 0.583 0.074 148 LYS 0.723 0.060 149 VAL 0.581 0.045 150 VAL 0.426 0.075 151 ASP 0.554 0.042 152 ARG 0.786 0.055 153 ASP 0.584 0.026 154 SER 0.171 0.024 155 GLU 0.659 0.063 156 GLU 0.789 0.092 157 ALA 0.827 0.051 158 GLU 0.721 0.040 159 ILE 0.725 0.075 160 ILE 0.840 0.128 161 ARG 0.850 0.042 162 LYS 0.704 0.036 163 TYR 0.423 0.015 164 VAL 0.727 0.110 165 LYS 0.096 0.089 166 ASN 0.598 0.075 167 THR 0.697 0.082 168 HIS 0.572 0.093 174 ALA 0.474 0.041 175 TYR 0.825 0.039 176 ASP 0.715 0.105 178 GLU 0.831 0.081 179 VAL 0.548 0.052 180 ILE 0.460 0.076 181 ASP 0.402 0.051 182 ILE 0.560 0.032 183 PHE 0.903 0.117 184 LYS 0.644 0.067 185 ILE 0.503 0.109 188 GLU 0.889 0.093 189 GLY 0.854 0.182 191 CYS 0.371 0.125 194 TYR 0.717 0.090 197 PHE 0.587 0.110 198 LYS 0.653 0.096 199 GLN 0.394 0.096 200 LEU 0.692 0.068 201 HIS 0.788 0.041 202 ASN 0.606 0.062 203 ARG 0.887 0.087 204 ARG 0.923 0.058 205 LEU 0.805 0.121 206 LEU 0.552 0.100 207 TRP 0.973 0.076 208 HIS 0.762 0.075 210 SER 0.668 0.060 211 ARG 0.479 0.073 212 THR 0.894 0.089 213 THR 0.624 0.050 214 ASN 0.666 0.023 215 PHE 0.769 0.036 216 ALA 1.122 0.131 217 GLY 0.575 0.075 218 ILE 0.632 0.096 219 LEU 1.163 0.152 220 SER 0.449 0.069 221 GLN 0.971 0.049 222 GLY 0.822 0.110 223 LEU 0.669 0.098 224 ARG 0.135 0.122 225 ILE 0.678 0.122 226 ALA 0.501 0.086 229 GLU 0.652 0.052 230 ALA 0.784 0.108 233 THR 0.593 0.074 234 GLY 0.499 0.042 235 TYR 0.658 0.040 237 PHE 0.729 0.101 238 GLY 0.724 0.089 239 LYS 0.699 0.080 241 ILE 0.973 0.083 242 TYR 0.334 0.159 243 PHE 0.622 0.137 245 ASP 0.406 0.124 246 MET 0.447 0.084 247 VAL 0.706 0.062 248 SER 0.825 0.099 249 LYS 0.819 0.106 250 SER 0.869 0.112 251 ALA 0.659 0.063 252 ASN 0.498 0.041 253 TYR 0.898 0.080 254 CYS 0.802 0.048 255 HIS 0.598 0.048 256 THR 0.663 0.034 257 SER 0.546 0.053 258 GLN 0.794 0.042 259 GLY 0.524 0.064 260 ASP 0.544 0.024 262 ILE 0.571 0.026 263 GLY 0.477 0.059 265 ILE 0.338 0.009 267 LEU 0.637 0.036 268 GLY 0.668 0.079 269 GLU 0.705 0.080 270 VAL 0.878 0.136 271 ALA 0.798 0.123 272 LEU 0.583 0.064 273 GLY 0.996 0.131 274 ASN 0.978 0.139 275 MET 0.691 0.076 276 TYR 0.647 0.121 277 GLU 0.613 0.067 279 LYS 0.645 0.086 280 HIS 0.553 0.031 281 ALA 0.746 0.061 282 SER 0.400 0.040 284 ILE 0.492 0.054 285 SER 0.133 0.103 286 LYS 0.100 0.043 287 LEU 0.344 0.029 289 LYS 0.849 0.044 290 GLY 0.250 0.082 291 LYS 0.667 0.031 292 HIS 0.557 0.104 293 SER 0.676 0.070 294 VAL 0.552 0.091 295 LYS 0.565 0.061 296 GLY 1.098 0.144 297 LEU 0.620 0.046 298 GLY 0.380 0.062 299 LYS 0.678 0.052 300 THR 0.880 0.044 301 THR 0.744 0.064 303 ASP 0.600 0.085 306 ALA 0.670 0.048 307 ASN 0.569 0.023 308 ILE 0.922 0.041 309 SER 0.480 0.015 310 LEU 0.659 0.067 311 ASP 0.680 0.050 312 GLY 0.689 0.051 313 VAL 0.477 0.029 314 ASP 1.072 0.129 315 VAL 0.735 0.083 318 GLY 0.482 0.051 319 THR 0.654 0.053 320 GLY 0.637 0.050 321 ILE 0.672 0.063 322 SER 0.819 0.032 323 SER 0.795 0.034 324 GLY 0.775 0.050 325 VAL 0.557 0.033 326 ASN 0.341 0.058 327 ASP 0.766 0.065 328 THR 0.415 0.023 329 SER 0.598 0.046 330 LEU 0.726 0.060 331 LEU 0.959 0.128 332 TYR 0.635 0.060 333 ASN 0.368 0.156 334 GLU 0.590 0.053 336 ILE 0.986 0.083 339 ASP 0.689 0.046 340 ILE 0.771 0.046 341 ALA 0.574 0.080 343 VAL 0.737 0.058 345 LEU 0.699 0.169 346 LYS 0.641 0.048 347 TYR 0.634 0.076 348 LEU 0.688 0.067 349 LEU 0.781 0.060 350 LYS 0.931 0.100 351 LEU 0.638 0.055 352 LYS 0.673 0.079 353 PHE 0.827 0.154 354 ASN 0.919 0.057 355 PHE 0.543 0.037 356 LYS 0.398 0.039 357 THR 0.170 0.009 359 LEU -0.043 0.003 stop_ save_