data_50455 ####################### # 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 veliparib ; _BMRB_accession_number 50455 _BMRB_flat_file_name bmr50455.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 veliparib' 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" 316 "T1rho relaxation values" 316 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' 50456 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to olaparib' 50457 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to talazoparib' 50458 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to EB-47' 50459 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain L765F mutant' 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_veliparib_complex _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PARP-1_CAT_domain $entity_1 veliparib $entity_78P stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'The veliparib 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_78P _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_78P ((2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium)" _BMRB_code 78P _PDB_code 78P _Molecular_mass 244.292 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic yes _Details ; (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium C13 H16 N4 O ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C8 C8 C . 0 . ? C10 C10 C . 0 . ? C13 C13 C . 0 . ? C15 C15 C . 0 . ? C17 C17 C . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? N7 N7 N . 0 . ? N9 N9 N . 0 . ? N11 N11 N . 0 . ? O12 O12 O . 0 . ? N14 N14 N . 0 . ? C16 C16 C . 0 . ? C18 C18 C . 0 . ? H6 H6 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H9 H9 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H141 H141 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H183 H183 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 SING C18 C13 ? ? SING C13 C17 ? ? SING C13 N14 ? ? SING C13 C8 ? ? SING C17 C16 ? ? SING N14 C15 ? ? DOUB N7 C8 ? ? SING N7 C3 ? ? SING C8 N9 ? ? SING C15 C16 ? ? SING N9 C4 ? ? DOUB C3 C2 ? ? SING C3 C4 ? ? SING C2 C1 ? ? DOUB C4 C5 ? ? DOUB C1 C6 ? ? SING C5 C6 ? ? SING C5 C10 ? ? SING N11 C10 ? ? DOUB C10 O12 ? ? SING C6 H6 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C1 H1 ? ? SING C2 H2 ? ? SING N9 H9 ? ? SING N11 H111 ? ? SING N11 H112 ? ? SING N14 H141 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C18 H183 ? ? 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_78P 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 8.318 0.02 1 2 657 3 VAL N N 123.208 0.1 1 3 658 4 ASN H H 8.671 0.02 1 4 658 4 ASN N N 124.627 0.1 1 5 660 6 GLY H H 9.014 0.02 1 6 660 6 GLY N N 110.817 0.1 1 7 661 7 THR H H 7.982 0.02 1 8 661 7 THR N N 113.401 0.1 1 9 662 8 LYS H H 8.470 0.02 1 10 662 8 LYS N N 122.580 0.1 1 11 663 9 SER H H 8.662 0.02 1 12 663 9 SER N N 117.265 0.1 1 13 664 10 LYS H H 9.568 0.02 1 14 664 10 LYS N N 128.085 0.1 1 15 665 11 LEU H H 8.469 0.02 1 16 665 11 LEU N N 123.190 0.1 1 17 667 13 LYS H H 9.449 0.02 1 18 667 13 LYS N N 127.125 0.1 1 19 669 15 VAL H H 7.151 0.02 1 20 669 15 VAL N N 114.938 0.1 1 21 670 16 GLN H H 8.043 0.02 1 22 670 16 GLN N N 119.773 0.1 1 23 671 17 ASP H H 8.486 0.02 1 24 671 17 ASP N N 116.956 0.1 1 25 672 18 LEU H H 7.482 0.02 1 26 672 18 LEU N N 123.085 0.1 1 27 673 19 ILE H H 8.217 0.02 1 28 673 19 ILE N N 119.222 0.1 1 29 674 20 LYS H H 8.227 0.02 1 30 674 20 LYS N N 118.470 0.1 1 31 675 21 MET H H 7.569 0.02 1 32 675 21 MET N N 116.340 0.1 1 33 676 22 ILE H H 8.084 0.02 1 34 676 22 ILE N N 114.921 0.1 1 35 677 23 PHE H H 7.474 0.02 1 36 677 23 PHE N N 117.403 0.1 1 37 678 24 ASP H H 6.871 0.02 1 38 678 24 ASP N N 118.799 0.1 1 39 679 25 VAL H H 8.721 0.02 1 40 679 25 VAL N N 129.350 0.1 1 41 680 26 GLU H H 8.435 0.02 1 42 680 26 GLU N N 121.204 0.1 1 43 681 27 SER H H 7.974 0.02 1 44 681 27 SER N N 116.928 0.1 1 45 682 28 MET H H 7.521 0.02 1 46 682 28 MET N N 122.453 0.1 1 47 683 29 LYS H H 7.955 0.02 1 48 683 29 LYS N N 117.938 0.1 1 49 684 30 LYS H H 8.214 0.02 1 50 684 30 LYS N N 118.479 0.1 1 51 685 31 ALA H H 7.642 0.02 1 52 685 31 ALA N N 120.924 0.1 1 53 686 32 MET H H 7.445 0.02 1 54 686 32 MET N N 114.651 0.1 1 55 687 33 VAL H H 8.366 0.02 1 56 687 33 VAL N N 120.079 0.1 1 57 688 34 GLU H H 8.174 0.02 1 58 688 34 GLU N N 123.768 0.1 1 59 689 35 TYR H H 7.446 0.02 1 60 689 35 TYR N N 117.599 0.1 1 61 690 36 GLU H H 8.007 0.02 1 62 690 36 GLU N N 110.653 0.1 1 63 691 37 ILE H H 7.490 0.02 1 64 691 37 ILE N N 118.567 0.1 1 65 692 38 ASP H H 8.043 0.02 1 66 692 38 ASP N N 124.372 0.1 1 67 693 39 LEU H H 8.209 0.02 1 68 693 39 LEU N N 127.708 0.1 1 69 694 40 GLN H H 8.213 0.02 1 70 694 40 GLN N N 116.412 0.1 1 71 695 41 LYS H H 7.107 0.02 1 72 695 41 LYS N N 117.757 0.1 1 73 696 42 MET H H 8.459 0.02 1 74 696 42 MET N N 121.358 0.1 1 75 698 44 LEU H H 8.294 0.02 1 76 698 44 LEU N N 120.808 0.1 1 77 700 46 LYS H H 7.922 0.02 1 78 700 46 LYS N N 118.846 0.1 1 79 701 47 LEU H H 7.201 0.02 1 80 701 47 LEU N N 122.252 0.1 1 81 702 48 SER H H 8.170 0.02 1 82 702 48 SER N N 118.402 0.1 1 83 703 49 LYS H H 9.000 0.02 1 84 703 49 LYS N N 124.849 0.1 1 85 704 50 ARG H H 8.385 0.02 1 86 704 50 ARG N N 117.822 0.1 1 87 705 51 GLN H H 7.617 0.02 1 88 705 51 GLN N N 121.071 0.1 1 89 706 52 ILE H H 7.705 0.02 1 90 706 52 ILE N N 119.705 0.1 1 91 707 53 GLN H H 8.613 0.02 1 92 707 53 GLN N N 118.470 0.1 1 93 708 54 ALA H H 8.018 0.02 1 94 708 54 ALA N N 121.179 0.1 1 95 709 55 ALA H H 8.259 0.02 1 96 709 55 ALA N N 123.821 0.1 1 97 710 56 TYR H H 8.755 0.02 1 98 710 56 TYR N N 121.079 0.1 1 99 711 57 SER H H 7.999 0.02 1 100 711 57 SER N N 113.328 0.1 1 101 712 58 ILE H H 7.878 0.02 1 102 712 58 ILE N N 122.318 0.1 1 103 713 59 LEU H H 8.197 0.02 1 104 713 59 LEU N N 119.288 0.1 1 105 714 60 SER H H 8.489 0.02 1 106 714 60 SER N N 116.484 0.1 1 107 715 61 GLU H H 8.061 0.02 1 108 715 61 GLU N N 124.373 0.1 1 109 716 62 VAL H H 8.982 0.02 1 110 716 62 VAL N N 123.071 0.1 1 111 717 63 GLN H H 8.355 0.02 1 112 717 63 GLN N N 119.223 0.1 1 113 718 64 GLN H H 7.729 0.02 1 114 718 64 GLN N N 119.250 0.1 1 115 719 65 ALA H H 8.122 0.02 1 116 719 65 ALA N N 123.422 0.1 1 117 720 66 VAL H H 8.827 0.02 1 118 720 66 VAL N N 118.411 0.1 1 119 721 67 SER H H 8.092 0.02 1 120 721 67 SER N N 116.054 0.1 1 121 722 68 GLN H H 7.967 0.02 1 122 722 68 GLN N N 117.820 0.1 1 123 723 69 GLY H H 7.756 0.02 1 124 723 69 GLY N N 108.971 0.1 1 125 724 70 SER H H 8.281 0.02 1 126 724 70 SER N N 115.666 0.1 1 127 725 71 SER H H 8.612 0.02 1 128 725 71 SER N N 116.955 0.1 1 129 726 72 ASP H H 8.849 0.02 1 130 726 72 ASP N N 122.424 0.1 1 131 727 73 SER H H 8.511 0.02 1 132 727 73 SER N N 115.115 0.1 1 133 728 74 GLN H H 7.753 0.02 1 134 728 74 GLN N N 123.416 0.1 1 135 729 75 ILE H H 7.949 0.02 1 136 729 75 ILE N N 119.672 0.1 1 137 730 76 LEU H H 8.468 0.02 1 138 730 76 LEU N N 125.271 0.1 1 139 731 77 ASP H H 7.786 0.02 1 140 731 77 ASP N N 118.778 0.1 1 141 732 78 LEU H H 8.129 0.02 1 142 732 78 LEU N N 118.695 0.1 1 143 733 79 SER H H 8.310 0.02 1 144 733 79 SER N N 115.018 0.1 1 145 734 80 ASN H H 8.684 0.02 1 146 734 80 ASN N N 118.719 0.1 1 147 735 81 ARG H H 8.424 0.02 1 148 735 81 ARG N N 121.838 0.1 1 149 736 82 PHE H H 8.375 0.02 1 150 736 82 PHE N N 122.485 0.1 1 151 737 83 TYR H H 8.179 0.02 1 152 737 83 TYR N N 115.496 0.1 1 153 738 84 THR H H 7.825 0.02 1 154 738 84 THR N N 115.590 0.1 1 155 739 85 LEU H H 7.270 0.02 1 156 739 85 LEU N N 122.586 0.1 1 157 740 86 ILE H H 7.787 0.02 1 158 740 86 ILE N N 116.696 0.1 1 159 742 88 HIS H H 9.085 0.02 1 160 742 88 HIS N N 123.280 0.1 1 161 743 89 ASP H H 8.675 0.02 1 162 743 89 ASP N N 121.414 0.1 1 163 744 90 PHE H H 8.531 0.02 1 164 744 90 PHE N N 122.808 0.1 1 165 745 91 GLY H H 8.719 0.02 1 166 745 91 GLY N N 111.103 0.1 1 167 747 93 LYS H H 7.837 0.02 1 168 747 93 LYS N N 120.722 0.1 1 169 748 94 LYS H H 8.196 0.02 1 170 748 94 LYS N N 122.136 0.1 1 171 751 97 LEU H H 8.426 0.02 1 172 751 97 LEU N N 124.077 0.1 1 173 752 98 LEU H H 7.934 0.02 1 174 752 98 LEU N N 123.500 0.1 1 175 753 99 ASN H H 7.363 0.02 1 176 753 99 ASN N N 113.884 0.1 1 177 754 100 ASN H H 7.469 0.02 1 178 754 100 ASN N N 112.392 0.1 1 179 755 101 ALA H H 9.054 0.02 1 180 755 101 ALA N N 123.972 0.1 1 181 756 102 ASP H H 8.428 0.02 1 182 756 102 ASP N N 118.568 0.1 1 183 757 103 SER H H 8.341 0.02 1 184 757 103 SER N N 117.267 0.1 1 185 758 104 VAL H H 7.430 0.02 1 186 758 104 VAL N N 122.221 0.1 1 187 759 105 GLN H H 8.172 0.02 1 188 759 105 GLN N N 118.565 0.1 1 189 760 106 ALA H H 8.107 0.02 1 190 760 106 ALA N N 120.633 0.1 1 191 761 107 LYS H H 8.003 0.02 1 192 761 107 LYS N N 116.161 0.1 1 193 762 108 ALA H H 8.620 0.02 1 194 762 108 ALA N N 125.189 0.1 1 195 763 109 GLU H H 7.947 0.02 1 196 763 109 GLU N N 116.822 0.1 1 197 764 110 MET H H 7.458 0.02 1 198 764 110 MET N N 119.180 0.1 1 199 765 111 LEU H H 8.154 0.02 1 200 765 111 LEU N N 120.508 0.1 1 201 766 112 ASP H H 8.654 0.02 1 202 766 112 ASP N N 119.530 0.1 1 203 767 113 ASN H H 7.612 0.02 1 204 767 113 ASN N N 117.508 0.1 1 205 768 114 LEU H H 8.897 0.02 1 206 768 114 LEU N N 120.943 0.1 1 207 769 115 LEU H H 8.813 0.02 1 208 769 115 LEU N N 119.881 0.1 1 209 770 116 ASP H H 7.100 0.02 1 210 770 116 ASP N N 118.726 0.1 1 211 771 117 ILE H H 8.519 0.02 1 212 771 117 ILE N N 127.762 0.1 1 213 772 118 GLU H H 8.680 0.02 1 214 772 118 GLU N N 121.531 0.1 1 215 773 119 VAL H H 7.645 0.02 1 216 773 119 VAL N N 118.749 0.1 1 217 774 120 ALA H H 8.051 0.02 1 218 774 120 ALA N N 122.419 0.1 1 219 775 121 TYR H H 9.279 0.02 1 220 775 121 TYR N N 118.269 0.1 1 221 776 122 SER H H 8.793 0.02 1 222 776 122 SER N N 115.225 0.1 1 223 777 123 LEU H H 8.143 0.02 1 224 777 123 LEU N N 123.014 0.1 1 225 778 124 LEU H H 7.965 0.02 1 226 778 124 LEU N N 119.997 0.1 1 227 779 125 ARG H H 7.815 0.02 1 228 779 125 ARG N N 117.048 0.1 1 229 780 126 GLY H H 7.756 0.02 1 230 780 126 GLY N N 108.094 0.1 1 231 781 127 GLY H H 8.034 0.02 1 232 781 127 GLY N N 107.773 0.1 1 233 782 128 SER H H 8.306 0.02 1 234 782 128 SER N N 115.264 0.1 1 235 783 129 ASP H H 8.476 0.02 1 236 783 129 ASP N N 123.190 0.1 1 237 784 130 ASP H H 8.196 0.02 1 238 784 130 ASP N N 120.709 0.1 1 239 785 131 SER H H 8.678 0.02 1 240 785 131 SER N N 119.927 0.1 1 241 786 132 SER H H 8.707 0.02 1 242 786 132 SER N N 117.391 0.1 1 243 787 133 LYS H H 7.451 0.02 1 244 787 133 LYS N N 122.310 0.1 1 245 788 134 ASP H H 9.013 0.02 1 246 788 134 ASP N N 125.710 0.1 1 247 790 136 ILE H H 8.959 0.02 1 248 790 136 ILE N N 117.895 0.1 1 249 791 137 ASP H H 7.340 0.02 1 250 791 137 ASP N N 121.138 0.1 1 251 792 138 VAL H H 7.810 0.02 1 252 792 138 VAL N N 121.099 0.1 1 253 793 139 ASN H H 8.004 0.02 1 254 793 139 ASN N N 118.802 0.1 1 255 794 140 TYR H H 8.542 0.02 1 256 794 140 TYR N N 119.331 0.1 1 257 795 141 GLU H H 8.309 0.02 1 258 795 141 GLU N N 120.822 0.1 1 259 796 142 LYS H H 7.574 0.02 1 260 796 142 LYS N N 117.261 0.1 1 261 797 143 LEU H H 7.415 0.02 1 262 797 143 LEU N N 113.618 0.1 1 263 798 144 LYS H H 7.540 0.02 1 264 798 144 LYS N N 114.426 0.1 1 265 799 145 THR H H 8.398 0.02 1 266 799 145 THR N N 114.515 0.1 1 267 800 146 ASP H H 8.305 0.02 1 268 800 146 ASP N N 127.998 0.1 1 269 801 147 ILE H H 8.073 0.02 1 270 801 147 ILE N N 125.964 0.1 1 271 802 148 LYS H H 8.798 0.02 1 272 802 148 LYS N N 125.846 0.1 1 273 803 149 VAL H H 9.210 0.02 1 274 803 149 VAL N N 123.571 0.1 1 275 804 150 VAL H H 8.687 0.02 1 276 804 150 VAL N N 131.173 0.1 1 277 805 151 ASP H H 8.815 0.02 1 278 805 151 ASP N N 128.311 0.1 1 279 806 152 ARG H H 8.824 0.02 1 280 806 152 ARG N N 127.024 0.1 1 281 807 153 ASP H H 8.511 0.02 1 282 807 153 ASP N N 117.554 0.1 1 283 808 154 SER H H 7.655 0.02 1 284 808 154 SER N N 115.298 0.1 1 285 809 155 GLU H H 9.023 0.02 1 286 809 155 GLU N N 123.611 0.1 1 287 810 156 GLU H H 8.680 0.02 1 288 810 156 GLU N N 118.004 0.1 1 289 811 157 ALA H H 7.412 0.02 1 290 811 157 ALA N N 119.607 0.1 1 291 812 158 GLU H H 7.764 0.02 1 292 812 158 GLU N N 118.333 0.1 1 293 813 159 ILE H H 8.044 0.02 1 294 813 159 ILE N N 120.451 0.1 1 295 814 160 ILE H H 7.736 0.02 1 296 814 160 ILE N N 119.929 0.1 1 297 815 161 ARG H H 8.842 0.02 1 298 815 161 ARG N N 118.277 0.1 1 299 816 162 LYS H H 8.206 0.02 1 300 816 162 LYS N N 121.793 0.1 1 301 817 163 TYR H H 8.443 0.02 1 302 817 163 TYR N N 122.264 0.1 1 303 818 164 VAL H H 8.414 0.02 1 304 818 164 VAL N N 119.632 0.1 1 305 819 165 LYS H H 8.120 0.02 1 306 819 165 LYS N N 117.120 0.1 1 307 820 166 ASN H H 9.235 0.02 1 308 820 166 ASN N N 115.452 0.1 1 309 821 167 THR H H 7.441 0.02 1 310 821 167 THR N N 105.866 0.1 1 311 822 168 HIS H H 7.035 0.02 1 312 822 168 HIS N N 120.135 0.1 1 313 828 174 ALA H H 8.477 0.02 1 314 828 174 ALA N N 122.487 0.1 1 315 829 175 TYR H H 6.888 0.02 1 316 829 175 TYR N N 111.252 0.1 1 317 830 176 ASP H H 8.248 0.02 1 318 830 176 ASP N N 119.233 0.1 1 319 832 178 GLU H H 8.631 0.02 1 320 832 178 GLU N N 122.173 0.1 1 321 833 179 VAL H H 9.160 0.02 1 322 833 179 VAL N N 125.966 0.1 1 323 834 180 ILE H H 8.998 0.02 1 324 834 180 ILE N N 129.413 0.1 1 325 835 181 ASP H H 7.258 0.02 1 326 835 181 ASP N N 114.539 0.1 1 327 836 182 ILE H H 8.632 0.02 1 328 836 182 ILE N N 119.776 0.1 1 329 837 183 PHE H H 9.415 0.02 1 330 837 183 PHE N N 123.317 0.1 1 331 838 184 LYS H H 9.647 0.02 1 332 838 184 LYS N N 126.518 0.1 1 333 839 185 ILE H H 7.855 0.02 1 334 839 185 ILE N N 120.110 0.1 1 335 840 186 GLU H H 8.124 0.02 1 336 840 186 GLU N N 119.816 0.1 1 337 841 187 ARG H H 9.719 0.02 1 338 841 187 ARG N N 131.498 0.1 1 339 842 188 GLU H H 8.874 0.02 1 340 842 188 GLU N N 128.070 0.1 1 341 843 189 GLY H H 9.179 0.02 1 342 843 189 GLY N N 114.771 0.1 1 343 844 190 GLU H H 7.789 0.02 1 344 844 190 GLU N N 124.586 0.1 1 345 845 191 CYS H H 9.145 0.02 1 346 845 191 CYS N N 118.235 0.1 1 347 846 192 GLN H H 8.478 0.02 1 348 846 192 GLN N N 119.655 0.1 1 349 847 193 ARG H H 7.573 0.02 1 350 847 193 ARG N N 120.386 0.1 1 351 848 194 TYR H H 8.212 0.02 1 352 848 194 TYR N N 118.183 0.1 1 353 849 195 LYS H H 7.235 0.02 1 354 849 195 LYS N N 118.013 0.1 1 355 851 197 PHE H H 8.154 0.02 1 356 851 197 PHE N N 115.636 0.1 1 357 852 198 LYS H H 7.342 0.02 1 358 852 198 LYS N N 119.877 0.1 1 359 853 199 GLN H H 7.011 0.02 1 360 853 199 GLN N N 110.747 0.1 1 361 854 200 LEU H H 7.581 0.02 1 362 854 200 LEU N N 123.985 0.1 1 363 855 201 HIS H H 7.792 0.02 1 364 855 201 HIS N N 118.521 0.1 1 365 856 202 ASN H H 8.670 0.02 1 366 856 202 ASN N N 112.845 0.1 1 367 857 203 ARG H H 8.035 0.02 1 368 857 203 ARG N N 118.823 0.1 1 369 858 204 ARG H H 8.437 0.02 1 370 858 204 ARG N N 121.864 0.1 1 371 859 205 LEU H H 8.121 0.02 1 372 859 205 LEU N N 125.298 0.1 1 373 860 206 LEU H H 8.792 0.02 1 374 860 206 LEU N N 126.459 0.1 1 375 861 207 TRP H H 8.681 0.02 1 376 861 207 TRP N N 119.512 0.1 1 377 862 208 HIS H H 8.880 0.02 1 378 862 208 HIS N N 116.483 0.1 1 379 864 210 SER H H 7.430 0.02 1 380 864 210 SER N N 112.213 0.1 1 381 865 211 ARG H H 7.967 0.02 1 382 865 211 ARG N N 121.403 0.1 1 383 866 212 THR H H 9.391 0.02 1 384 866 212 THR N N 118.963 0.1 1 385 867 213 THR H H 7.447 0.02 1 386 867 213 THR N N 106.868 0.1 1 387 868 214 ASN H H 8.061 0.02 1 388 868 214 ASN N N 118.308 0.1 1 389 869 215 PHE H H 7.804 0.02 1 390 869 215 PHE N N 118.064 0.1 1 391 870 216 ALA H H 9.400 0.02 1 392 870 216 ALA N N 125.654 0.1 1 393 871 217 GLY H H 8.917 0.02 1 394 871 217 GLY N N 109.566 0.1 1 395 872 218 ILE H H 8.222 0.02 1 396 872 218 ILE N N 121.679 0.1 1 397 873 219 LEU H H 8.661 0.02 1 398 873 219 LEU N N 116.438 0.1 1 399 874 220 SER H H 7.959 0.02 1 400 874 220 SER N N 112.397 0.1 1 401 875 221 GLN H H 8.475 0.02 1 402 875 221 GLN N N 117.511 0.1 1 403 876 222 GLY H H 7.914 0.02 1 404 876 222 GLY N N 114.057 0.1 1 405 877 223 LEU H H 8.712 0.02 1 406 877 223 LEU N N 117.581 0.1 1 407 879 225 ILE H H 7.686 0.02 1 408 879 225 ILE N N 119.663 0.1 1 409 880 226 ALA H H 8.312 0.02 1 410 880 226 ALA N N 131.007 0.1 1 411 883 229 GLU H H 9.334 0.02 1 412 883 229 GLU N N 113.812 0.1 1 413 884 230 ALA H H 7.323 0.02 1 414 884 230 ALA N N 119.493 0.1 1 415 886 232 VAL H H 8.980 0.02 1 416 886 232 VAL N N 122.598 0.1 1 417 887 233 THR H H 7.392 0.02 1 418 887 233 THR N N 109.179 0.1 1 419 888 234 GLY H H 8.189 0.02 1 420 888 234 GLY N N 108.814 0.1 1 421 889 235 TYR H H 7.376 0.02 1 422 889 235 TYR N N 117.889 0.1 1 423 890 236 MET H H 9.844 0.02 1 424 890 236 MET N N 126.288 0.1 1 425 891 237 PHE H H 8.466 0.02 1 426 891 237 PHE N N 112.997 0.1 1 427 892 238 GLY H H 7.898 0.02 1 428 892 238 GLY N N 104.380 0.1 1 429 893 239 LYS H H 8.990 0.02 1 430 893 239 LYS N N 121.156 0.1 1 431 894 240 GLY H H 6.920 0.02 1 432 894 240 GLY N N 110.453 0.1 1 433 895 241 ILE H H 8.666 0.02 1 434 895 241 ILE N N 121.470 0.1 1 435 896 242 TYR H H 8.593 0.02 1 436 896 242 TYR N N 126.632 0.1 1 437 897 243 PHE H H 10.506 0.02 1 438 897 243 PHE N N 117.966 0.1 1 439 898 244 ALA H H 9.078 0.02 1 440 898 244 ALA N N 125.386 0.1 1 441 899 245 ASP H H 9.176 0.02 1 442 899 245 ASP N N 116.263 0.1 1 443 900 246 MET H H 7.254 0.02 1 444 900 246 MET N N 113.006 0.1 1 445 901 247 VAL H H 8.328 0.02 1 446 901 247 VAL N N 126.724 0.1 1 447 902 248 SER H H 6.906 0.02 1 448 902 248 SER N N 112.898 0.1 1 449 903 249 LYS H H 6.862 0.02 1 450 903 249 LYS N N 119.559 0.1 1 451 904 250 SER H H 6.476 0.02 1 452 904 250 SER N N 113.223 0.1 1 453 905 251 ALA H H 9.010 0.02 1 454 905 251 ALA N N 123.606 0.1 1 455 906 252 ASN H H 7.209 0.02 1 456 906 252 ASN N N 116.420 0.1 1 457 907 253 TYR H H 7.473 0.02 1 458 907 253 TYR N N 116.831 0.1 1 459 908 254 CYS H H 7.378 0.02 1 460 908 254 CYS N N 116.817 0.1 1 461 909 255 HIS H H 7.507 0.02 1 462 909 255 HIS N N 113.485 0.1 1 463 910 256 THR H H 7.322 0.02 1 464 910 256 THR N N 108.105 0.1 1 465 911 257 SER H H 7.995 0.02 1 466 911 257 SER N N 113.137 0.1 1 467 912 258 GLN H H 8.375 0.02 1 468 912 258 GLN N N 119.175 0.1 1 469 913 259 GLY H H 8.069 0.02 1 470 913 259 GLY N N 104.309 0.1 1 471 914 260 ASP H H 7.233 0.02 1 472 914 260 ASP N N 119.411 0.1 1 473 916 262 ILE H H 7.762 0.02 1 474 916 262 ILE N N 121.942 0.1 1 475 917 263 GLY H H 9.114 0.02 1 476 917 263 GLY N N 113.680 0.1 1 477 918 264 LEU H H 9.619 0.02 1 478 918 264 LEU N N 121.021 0.1 1 479 919 265 ILE H H 8.356 0.02 1 480 919 265 ILE N N 115.699 0.1 1 481 921 267 LEU H H 8.770 0.02 1 482 921 267 LEU N N 117.654 0.1 1 483 922 268 GLY H H 9.555 0.02 1 484 922 268 GLY N N 109.812 0.1 1 485 923 269 GLU H H 8.846 0.02 1 486 923 269 GLU N N 126.036 0.1 1 487 924 270 VAL H H 8.786 0.02 1 488 924 270 VAL N N 127.258 0.1 1 489 925 271 ALA H H 8.269 0.02 1 490 925 271 ALA N N 130.500 0.1 1 491 926 272 LEU H H 7.701 0.02 1 492 926 272 LEU N N 123.446 0.1 1 493 927 273 GLY H H 7.320 0.02 1 494 927 273 GLY N N 104.651 0.1 1 495 928 274 ASN H H 11.660 0.02 1 496 928 274 ASN N N 128.312 0.1 1 497 929 275 MET H H 8.934 0.02 1 498 929 275 MET N N 125.745 0.1 1 499 930 276 TYR H H 9.764 0.02 1 500 930 276 TYR N N 128.645 0.1 1 501 931 277 GLU H H 8.765 0.02 1 502 931 277 GLU N N 128.531 0.1 1 503 932 278 LEU H H 8.743 0.02 1 504 932 278 LEU N N 124.842 0.1 1 505 933 279 LYS H H 8.594 0.02 1 506 933 279 LYS N N 117.521 0.1 1 507 934 280 HIS H H 7.274 0.02 1 508 934 280 HIS N N 113.028 0.1 1 509 935 281 ALA H H 8.633 0.02 1 510 935 281 ALA N N 122.491 0.1 1 511 936 282 SER H H 7.427 0.02 1 512 936 282 SER N N 116.300 0.1 1 513 938 284 ILE H H 7.215 0.02 1 514 938 284 ILE N N 126.220 0.1 1 515 939 285 SER H H 8.750 0.02 1 516 939 285 SER N N 119.325 0.1 1 517 940 286 LYS H H 7.459 0.02 1 518 940 286 LYS N N 120.879 0.1 1 519 941 287 LEU H H 8.540 0.02 1 520 941 287 LEU N N 125.361 0.1 1 521 943 289 LYS H H 8.169 0.02 1 522 943 289 LYS N N 121.821 0.1 1 523 944 290 GLY H H 8.782 0.02 1 524 944 290 GLY N N 113.580 0.1 1 525 945 291 LYS H H 7.477 0.02 1 526 945 291 LYS N N 116.296 0.1 1 527 946 292 HIS H H 9.595 0.02 1 528 946 292 HIS N N 117.675 0.1 1 529 947 293 SER H H 8.258 0.02 1 530 947 293 SER N N 113.943 0.1 1 531 948 294 VAL H H 9.323 0.02 1 532 948 294 VAL N N 120.664 0.1 1 533 949 295 LYS H H 8.104 0.02 1 534 949 295 LYS N N 125.625 0.1 1 535 950 296 GLY H H 9.347 0.02 1 536 950 296 GLY N N 115.877 0.1 1 537 951 297 LEU H H 8.589 0.02 1 538 951 297 LEU N N 124.751 0.1 1 539 952 298 GLY H H 9.086 0.02 1 540 952 298 GLY N N 109.262 0.1 1 541 953 299 LYS H H 7.735 0.02 1 542 953 299 LYS N N 120.995 0.1 1 543 954 300 THR H H 7.778 0.02 1 544 954 300 THR N N 116.903 0.1 1 545 955 301 THR H H 9.274 0.02 1 546 955 301 THR N N 121.192 0.1 1 547 957 303 ASP H H 8.591 0.02 1 548 957 303 ASP N N 126.137 0.1 1 549 959 305 SER H H 8.532 0.02 1 550 959 305 SER N N 115.334 0.1 1 551 960 306 ALA H H 7.601 0.02 1 552 960 306 ALA N N 123.626 0.1 1 553 961 307 ASN H H 7.141 0.02 1 554 961 307 ASN N N 116.703 0.1 1 555 962 308 ILE H H 7.861 0.02 1 556 962 308 ILE N N 116.777 0.1 1 557 963 309 SER H H 8.272 0.02 1 558 963 309 SER N N 115.732 0.1 1 559 964 310 LEU H H 9.245 0.02 1 560 964 310 LEU N N 128.814 0.1 1 561 965 311 ASP H H 9.330 0.02 1 562 965 311 ASP N N 127.944 0.1 1 563 966 312 GLY H H 8.101 0.02 1 564 966 312 GLY N N 102.496 0.1 1 565 967 313 VAL H H 7.528 0.02 1 566 967 313 VAL N N 121.741 0.1 1 567 968 314 ASP H H 8.341 0.02 1 568 968 314 ASP N N 126.722 0.1 1 569 969 315 VAL H H 9.139 0.02 1 570 969 315 VAL N N 123.698 0.1 1 571 971 317 LEU H H 6.892 0.02 1 572 971 317 LEU N N 111.469 0.1 1 573 972 318 GLY H H 8.704 0.02 1 574 972 318 GLY N N 106.426 0.1 1 575 973 319 THR H H 7.690 0.02 1 576 973 319 THR N N 108.160 0.1 1 577 974 320 GLY H H 8.400 0.02 1 578 974 320 GLY N N 108.408 0.1 1 579 975 321 ILE H H 9.355 0.02 1 580 975 321 ILE N N 122.675 0.1 1 581 976 322 SER H H 8.530 0.02 1 582 976 322 SER N N 115.069 0.1 1 583 977 323 SER H H 8.847 0.02 1 584 977 323 SER N N 122.624 0.1 1 585 978 324 GLY H H 8.464 0.02 1 586 978 324 GLY N N 110.551 0.1 1 587 979 325 VAL H H 7.772 0.02 1 588 979 325 VAL N N 121.621 0.1 1 589 980 326 ASN H H 8.591 0.02 1 590 980 326 ASN N N 123.695 0.1 1 591 981 327 ASP H H 8.963 0.02 1 592 981 327 ASP N N 119.747 0.1 1 593 982 328 THR H H 6.984 0.02 1 594 982 328 THR N N 109.434 0.1 1 595 983 329 SER H H 8.498 0.02 1 596 983 329 SER N N 120.701 0.1 1 597 984 330 LEU H H 8.192 0.02 1 598 984 330 LEU N N 124.902 0.1 1 599 986 332 TYR H H 7.292 0.02 1 600 986 332 TYR N N 113.807 0.1 1 601 988 334 GLU H H 8.552 0.02 1 602 988 334 GLU N N 117.006 0.1 1 603 990 336 ILE H H 9.197 0.02 1 604 990 336 ILE N N 122.202 0.1 1 605 991 337 VAL H H 7.618 0.02 1 606 991 337 VAL N N 112.889 0.1 1 607 992 338 TYR H H 9.015 0.02 1 608 992 338 TYR N N 118.345 0.1 1 609 993 339 ASP H H 6.797 0.02 1 610 993 339 ASP N N 119.762 0.1 1 611 994 340 ILE H H 8.444 0.02 1 612 994 340 ILE N N 120.841 0.1 1 613 995 341 ALA H H 9.164 0.02 1 614 995 341 ALA N N 123.235 0.1 1 615 996 342 GLN H H 7.101 0.02 1 616 996 342 GLN N N 113.130 0.1 1 617 997 343 VAL H H 6.720 0.02 1 618 997 343 VAL N N 115.942 0.1 1 619 998 344 ASN H H 8.743 0.02 1 620 998 344 ASN N N 125.185 0.1 1 621 999 345 LEU H H 10.247 0.02 1 622 999 345 LEU N N 129.061 0.1 1 623 1000 346 LYS H H 8.180 0.02 1 624 1000 346 LYS N N 118.236 0.1 1 625 1001 347 TYR H H 8.339 0.02 1 626 1001 347 TYR N N 113.127 0.1 1 627 1002 348 LEU H H 9.438 0.02 1 628 1002 348 LEU N N 123.709 0.1 1 629 1003 349 LEU H H 9.846 0.02 1 630 1003 349 LEU N N 127.645 0.1 1 631 1004 350 LYS H H 8.658 0.02 1 632 1004 350 LYS N N 121.773 0.1 1 633 1005 351 LEU H H 9.383 0.02 1 634 1005 351 LEU N N 128.175 0.1 1 635 1006 352 LYS H H 9.165 0.02 1 636 1006 352 LYS N N 122.316 0.1 1 637 1007 353 PHE H H 9.250 0.02 1 638 1007 353 PHE N N 127.923 0.1 1 639 1008 354 ASN H H 8.708 0.02 1 640 1008 354 ASN N N 122.522 0.1 1 641 1009 355 PHE H H 8.700 0.02 1 642 1009 355 PHE N N 124.777 0.1 1 643 1010 356 LYS H H 8.459 0.02 1 644 1010 356 LYS N N 122.812 0.1 1 645 1011 357 THR H H 8.264 0.02 1 646 1011 357 THR N N 114.518 0.1 1 647 1012 358 SER H H 8.237 0.02 1 648 1012 358 SER N N 117.792 0.1 1 649 1013 359 LEU H H 8.124 0.02 1 650 1013 359 LEU N N 124.207 0.1 1 651 1014 360 TRP H H 7.495 0.02 1 652 1014 360 TRP N N 125.307 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 1149 45 2 4 ASN N 1948 264 3 6 GLY N 908 93 4 7 THR N 1515 33 5 8 LYS N 1711 144 6 9 SER N 1457 55 7 10 LYS N 1632 76 8 11 LEU N 1436 79 9 15 VAL N 2793 160 10 16 GLN N 2080 154 11 17 ASP N 2778 180 12 18 LEU N 3531 197 13 19 ILE N 2890 361 14 20 LYS N 3075 86 15 21 MET N 2966 98 16 22 ILE N 2779 226 17 23 PHE N 3249 260 18 24 ASP N 2908 107 19 25 VAL N 2884 262 20 26 GLU N 2845 143 21 27 SER N 2981 82 22 28 MET N 2414 141 23 29 LYS N 2380 62 24 30 LYS N 2781 292 25 31 ALA N 2772 93 26 32 MET N 2925 133 27 33 VAL N 2916 50 28 34 GLU N 2746 194 29 35 TYR N 2790 144 30 36 GLU N 3125 421 31 37 ILE N 2504 203 32 38 ASP N 2908 171 33 39 LEU N 2775 110 34 40 GLN N 2631 91 35 41 LYS N 2794 156 36 42 MET N 2837 140 37 44 LEU N 2975 52 38 46 LYS N 2463 29 39 47 LEU N 2292 183 40 48 SER N 2596 119 41 49 LYS N 3569 734 42 50 ARG N 2581 200 43 51 GLN N 2255 156 44 52 ILE N 2776 368 45 53 GLN N 3025 286 46 54 ALA N 2867 176 47 55 ALA N 2922 116 48 56 TYR N 2675 206 49 57 SER N 2192 50 50 58 ILE N 3114 195 51 59 LEU N 3041 148 52 60 SER N 2516 133 53 61 GLU N 2868 72 54 62 VAL N 2735 101 55 63 GLN N 2839 180 56 64 GLN N 2739 106 57 65 ALA N 2824 199 58 66 VAL N 2467 198 59 67 SER N 2271 56 60 68 GLN N 2436 58 61 69 GLY N 1891 75 62 70 SER N 1341 16 63 71 SER N 1404 65 64 72 ASP N 2524 389 65 73 SER N 2796 130 66 74 GLN N 2143 42 67 75 ILE N 2524 105 68 76 LEU N 2729 193 69 77 ASP N 2746 68 70 78 LEU N 2621 163 71 79 SER N 2451 50 72 80 ASN N 2779 141 73 81 ARG N 2058 216 74 82 PHE N 2904 192 75 83 TYR N 3086 106 76 84 THR N 2961 156 77 85 LEU N 2627 215 78 86 ILE N 2607 149 79 88 HIS N 3169 378 80 89 ASP N 3011 144 81 90 PHE N 2334 86 82 91 GLY N 1986 81 83 93 LYS N 2109 114 84 94 LYS N 1985 82 85 97 LEU N 2282 50 86 98 LEU N 2749 214 87 99 ASN N 2203 77 88 100 ASN N 2657 79 89 102 ASP N 2555 76 90 103 SER N 2944 110 91 104 VAL N 2831 255 92 105 GLN N 2504 139 93 106 ALA N 3022 139 94 107 LYS N 3124 135 95 108 ALA N 2061 230 96 109 GLU N 2215 210 97 110 MET N 2760 208 98 111 LEU N 2431 63 99 112 ASP N 2944 89 100 113 ASN N 2498 172 101 114 LEU N 2805 157 102 115 LEU N 2761 340 103 116 ASP N 2845 131 104 117 ILE N 2583 356 105 118 GLU N 2675 134 106 119 VAL N 3154 215 107 120 ALA N 2888 30 108 121 TYR N 2731 397 109 122 SER N 2348 210 110 123 LEU N 2140 168 111 124 LEU N 2550 66 112 125 ARG N 2168 67 113 126 GLY N 1227 42 114 127 GLY N 1169 33 115 128 SER N 1255 134 116 129 ASP N 1436 54 117 130 ASP N 1193 16 118 131 SER N 2127 126 119 132 SER N 1359 183 120 133 LYS N 1643 35 121 134 ASP N 2017 166 122 136 ILE N 2481 99 123 137 ASP N 2493 232 124 138 VAL N 2675 132 125 139 ASN N 2891 209 126 140 TYR N 3144 129 127 141 GLU N 2711 130 128 142 LYS N 2629 254 129 143 LEU N 3097 212 130 144 LYS N 2113 92 131 145 THR N 2383 93 132 146 ASP N 2832 162 133 147 ILE N 3220 152 134 148 LYS N 2935 126 135 149 VAL N 2798 107 136 150 VAL N 2694 177 137 151 ASP N 2520 124 138 152 ARG N 2425 195 139 153 ASP N 2453 44 140 154 SER N 2347 49 141 155 GLU N 2657 81 142 156 GLU N 2385 135 143 157 ALA N 2475 65 144 158 GLU N 2454 108 145 159 ILE N 2442 197 146 160 ILE N 2954 89 147 161 ARG N 2557 173 148 162 LYS N 3273 134 149 163 TYR N 2404 54 150 164 VAL N 2643 211 151 165 LYS N 2198 369 152 166 ASN N 2799 168 153 167 THR N 3354 410 154 168 HIS N 2224 492 155 174 ALA N 1555 54 156 175 TYR N 1925 84 157 176 ASP N 3098 476 158 178 GLU N 2910 190 159 179 VAL N 2757 74 160 180 ILE N 3500 348 161 181 ASP N 2698 134 162 182 ILE N 3060 504 163 183 PHE N 3696 407 164 184 LYS N 2774 142 165 185 ILE N 2613 184 166 186 GLU N 3007 587 167 187 ARG N 3704 861 168 188 GLU N 3206 316 169 189 GLY N 2147 440 170 190 GLU N 2351 200 171 191 CYS N 2748 513 172 192 GLN N 2625 219 173 193 ARG N 2480 297 174 194 TYR N 2471 128 175 195 LYS N 2431 165 176 197 PHE N 2688 118 177 198 LYS N 2249 149 178 199 GLN N 1837 111 179 200 LEU N 2463 193 180 201 HIS N 2651 154 181 202 ASN N 2506 389 182 203 ARG N 3174 88 183 204 ARG N 2802 164 184 205 LEU N 2296 148 185 206 LEU N 2882 259 186 207 TRP N 2414 292 187 208 HIS N 3362 365 188 210 SER N 2578 225 189 211 ARG N 2887 449 190 212 THR N 2823 141 191 213 THR N 2475 88 192 214 ASN N 2504 132 193 215 PHE N 2900 259 194 216 ALA N 2898 160 195 217 GLY N 2697 178 196 218 ILE N 2623 372 197 219 LEU N 3102 83 198 220 SER N 2536 214 199 221 GLN N 2435 151 200 222 GLY N 2532 141 201 223 LEU N 2363 201 202 225 ILE N 2846 519 203 226 ALA N 2551 121 204 229 GLU N 2843 341 205 230 ALA N 2764 212 206 232 VAL N 2062 309 207 233 THR N 2239 429 208 234 GLY N 1637 261 209 235 TYR N 2057 128 210 236 MET N 3647 924 211 237 PHE N 3110 269 212 238 GLY N 2374 166 213 239 LYS N 2398 161 214 240 GLY N 2680 197 215 241 ILE N 3011 222 216 243 PHE N 2617 551 217 244 ALA N 2418 113 218 245 ASP N 2645 320 219 246 MET N 2306 112 220 247 VAL N 2318 257 221 248 SER N 2521 510 222 249 LYS N 2331 364 223 250 SER N 3120 377 224 251 ALA N 2867 191 225 252 ASN N 2893 118 226 253 TYR N 2990 188 227 254 CYS N 2557 246 228 255 HIS N 2514 54 229 256 THR N 2634 128 230 257 SER N 1775 52 231 258 GLN N 2658 113 232 260 ASP N 2562 43 233 262 ILE N 2714 62 234 263 GLY N 2472 162 235 264 LEU N 2682 393 236 265 ILE N 2904 271 237 267 LEU N 2913 199 238 268 GLY N 2453 172 239 269 GLU N 2782 273 240 270 VAL N 2815 140 241 271 ALA N 2908 191 242 272 LEU N 3042 358 243 273 GLY N 3155 150 244 274 ASN N 3403 180 245 275 MET N 2487 307 246 277 GLU N 3169 140 247 278 LEU N 2439 332 248 279 LYS N 2715 129 249 280 HIS N 2445 131 250 281 ALA N 2773 154 251 282 SER N 2528 138 252 284 ILE N 1843 103 253 287 LEU N 2412 339 254 289 LYS N 2968 157 255 291 LYS N 3010 73 256 292 HIS N 3558 317 257 293 SER N 2960 125 258 294 VAL N 2874 230 259 295 LYS N 2815 113 260 296 GLY N 3578 675 261 297 LEU N 2759 294 262 298 GLY N 2413 304 263 299 LYS N 2781 196 264 300 THR N 2993 64 265 301 THR N 2750 227 266 303 ASP N 2421 360 267 305 SER N 2867 252 268 306 ALA N 2648 117 269 307 ASN N 2269 56 270 308 ILE N 2483 110 271 309 SER N 1865 42 272 310 LEU N 2803 132 273 311 ASP N 2880 124 274 312 GLY N 2674 250 275 313 VAL N 2216 133 276 314 ASP N 2398 144 277 315 VAL N 2716 145 278 317 LEU N 1535 78 279 318 GLY N 2704 66 280 319 THR N 2855 135 281 320 GLY N 2920 292 282 321 ILE N 2668 278 283 322 SER N 2953 299 284 323 SER N 2411 88 285 324 GLY N 2902 311 286 325 VAL N 2802 186 287 328 THR N 2330 98 288 329 SER N 2031 140 289 330 LEU N 2368 130 290 332 TYR N 2626 301 291 334 GLU N 2684 129 292 336 ILE N 3070 132 293 337 VAL N 2480 173 294 338 TYR N 2625 170 295 339 ASP N 2892 190 296 340 ILE N 2064 195 297 341 ALA N 2670 424 298 342 GLN N 3299 204 299 343 VAL N 2981 78 300 344 ASN N 3184 351 301 345 LEU N 2058 387 302 346 LYS N 2631 236 303 347 TYR N 3164 426 304 348 LEU N 3156 406 305 349 LEU N 2944 172 306 350 LYS N 3314 119 307 351 LEU N 2122 318 308 352 LYS N 2913 185 309 353 PHE N 2975 581 310 354 ASN N 2640 193 311 355 PHE N 2576 290 312 356 LYS N 1948 68 313 357 THR N 1115 56 314 358 SER N 918 64 315 359 LEU N 857 12 316 360 TRP N 909 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 202.49 5.16 2 4 ASN N 45.95 2.19 3 6 GLY N 66.02 6.06 4 7 THR N 46.57 1.13 5 8 LYS N 36.11 0.61 6 9 SER N 38.92 0.93 7 10 LYS N 31.61 0.89 8 11 LEU N 47.25 0.71 9 15 VAL N 24.21 0.37 10 16 GLN N 24.00 0.90 11 17 ASP N 25.81 0.35 12 18 LEU N 19.74 0.41 13 19 ILE N 23.32 0.52 14 20 LYS N 23.39 0.44 15 21 MET N 23.68 0.40 16 22 ILE N 16.71 0.28 17 23 PHE N 22.61 0.28 18 24 ASP N 30.30 0.79 19 25 VAL N 23.90 0.73 20 26 GLU N 25.01 0.35 21 27 SER N 23.82 0.40 22 28 MET N 25.85 0.21 23 29 LYS N 24.93 0.60 24 30 LYS N 23.50 0.21 25 31 ALA N 23.74 0.17 26 32 MET N 25.01 0.80 27 33 VAL N 24.55 0.47 28 34 GLU N 22.49 0.23 29 35 TYR N 25.02 0.24 30 36 GLU N 18.11 1.15 31 37 ILE N 22.93 0.45 32 38 ASP N 33.18 1.58 33 39 LEU N 26.34 0.88 34 40 GLN N 23.34 0.63 35 41 LYS N 28.56 1.01 36 42 MET N 28.37 0.46 37 44 LEU N 25.30 0.19 38 46 LYS N 21.25 0.63 39 47 LEU N 26.10 1.54 40 48 SER N 22.64 0.32 41 49 LYS N 19.14 0.70 42 50 ARG N 22.42 1.22 43 51 GLN N 23.07 0.35 44 52 ILE N 25.29 0.55 45 53 GLN N 23.01 0.31 46 54 ALA N 22.47 0.28 47 55 ALA N 22.83 0.79 48 56 TYR N 22.56 0.17 49 57 SER N 33.85 1.70 50 58 ILE N 22.21 0.54 51 59 LEU N 23.10 0.29 52 60 SER N 24.27 0.87 53 61 GLU N 28.19 1.67 54 62 VAL N 23.63 0.30 55 63 GLN N 24.45 0.49 56 64 GLN N 24.13 0.53 57 65 ALA N 25.81 0.81 58 66 VAL N 25.66 0.31 59 67 SER N 23.96 0.82 60 68 GLN N 26.42 0.34 61 69 GLY N 31.97 0.79 62 70 SER N 46.91 0.73 63 71 SER N 44.70 1.43 64 72 ASP N 24.44 0.51 65 73 SER N 24.61 0.40 66 74 GLN N 25.76 0.69 67 75 ILE N 24.30 0.60 68 76 LEU N 22.41 0.22 69 77 ASP N 24.22 0.39 70 78 LEU N 22.56 0.26 71 79 SER N 31.93 1.38 72 80 ASN N 23.75 0.76 73 81 ARG N 29.86 1.30 74 82 PHE N 25.92 0.56 75 83 TYR N 24.49 0.29 76 84 THR N 26.43 0.24 77 85 LEU N 24.12 0.40 78 86 ILE N 25.11 0.43 79 88 HIS N 22.65 1.13 80 89 ASP N 22.39 0.24 81 90 PHE N 32.01 0.69 82 91 GLY N 29.02 0.58 83 93 LYS N 25.12 0.46 84 94 LYS N 34.43 0.44 85 97 LEU N 27.92 1.49 86 98 LEU N 26.46 0.61 87 99 ASN N 33.44 0.47 88 100 ASN N 26.84 0.41 89 102 ASP N 25.43 0.69 90 103 SER N 24.46 0.16 91 104 VAL N 26.52 0.49 92 105 GLN N 22.44 0.39 93 106 ALA N 23.42 0.44 94 107 LYS N 21.41 0.40 95 108 ALA N 28.54 1.02 96 109 GLU N 26.31 1.17 97 110 MET N 22.09 0.61 98 111 LEU N 31.94 2.13 99 112 ASP N 25.82 0.13 100 113 ASN N 24.70 0.12 101 114 LEU N 22.61 0.72 102 115 LEU N 23.01 0.65 103 116 ASP N 24.70 0.97 104 117 ILE N 21.08 0.80 105 118 GLU N 22.37 0.48 106 119 VAL N 23.22 0.59 107 120 ALA N 23.04 0.34 108 121 TYR N 20.67 0.62 109 122 SER N 22.76 0.43 110 123 LEU N 30.73 1.70 111 124 LEU N 23.87 0.51 112 125 ARG N 27.33 0.32 113 126 GLY N 43.05 1.30 114 127 GLY N 72.72 1.75 115 128 SER N 55.49 2.79 116 129 ASP N 47.25 1.33 117 130 ASP N 57.21 1.25 118 131 SER N 25.89 0.33 119 132 SER N 38.06 1.94 120 133 LYS N 31.33 0.55 121 134 ASP N 28.34 0.24 122 136 ILE N 23.78 0.76 123 137 ASP N 25.33 0.54 124 138 VAL N 25.17 0.66 125 139 ASN N 24.92 0.68 126 140 TYR N 24.73 0.39 127 141 GLU N 25.49 0.62 128 142 LYS N 24.94 0.49 129 143 LEU N 27.47 0.95 130 144 LYS N 26.52 0.44 131 145 THR N 26.32 1.16 132 146 ASP N 23.91 0.67 133 147 ILE N 25.47 0.77 134 148 LYS N 25.14 0.64 135 149 VAL N 26.61 0.46 136 150 VAL N 23.81 0.90 137 151 ASP N 26.43 0.29 138 152 ARG N 26.61 0.49 139 153 ASP N 26.68 0.51 140 154 SER N 32.34 0.23 141 155 GLU N 22.59 0.33 142 156 GLU N 25.36 0.47 143 157 ALA N 23.11 0.41 144 158 GLU N 24.11 0.54 145 159 ILE N 24.96 0.78 146 160 ILE N 26.27 0.23 147 161 ARG N 22.92 0.76 148 162 LYS N 27.48 0.51 149 163 TYR N 30.26 1.25 150 164 VAL N 23.88 0.36 151 165 LYS N 18.11 1.28 152 166 ASN N 23.33 0.56 153 167 THR N 21.84 0.70 154 168 HIS N 14.25 0.93 155 174 ALA N 39.02 1.11 156 175 TYR N 40.52 2.51 157 176 ASP N 23.29 0.52 158 178 GLU N 25.38 0.73 159 179 VAL N 25.89 0.34 160 180 ILE N 23.02 0.36 161 181 ASP N 27.21 0.35 162 182 ILE N 27.48 0.77 163 183 PHE N 25.01 0.52 164 184 LYS N 25.32 0.43 165 185 ILE N 24.55 1.08 166 186 GLU N 27.23 1.72 167 187 ARG N 21.59 2.74 168 188 GLU N 25.53 0.69 169 189 GLY N 24.95 0.84 170 190 GLU N 21.48 0.61 171 191 CYS N 22.69 0.26 172 192 GLN N 25.29 0.92 173 193 ARG N 25.29 2.59 174 194 TYR N 23.73 0.18 175 195 LYS N 25.06 0.85 176 197 PHE N 26.51 0.94 177 198 LYS N 24.82 0.93 178 199 GLN N 29.00 0.27 179 200 LEU N 26.90 0.50 180 201 HIS N 22.99 0.67 181 202 ASN N 29.22 0.52 182 203 ARG N 24.71 0.36 183 204 ARG N 26.02 1.45 184 205 LEU N 26.14 0.87 185 206 LEU N 24.59 1.45 186 207 TRP N 23.44 0.62 187 208 HIS N 24.13 0.50 188 210 SER N 27.59 0.70 189 211 ARG N 24.63 1.31 190 212 THR N 24.76 0.65 191 213 THR N 24.52 0.26 192 214 ASN N 22.46 0.44 193 215 PHE N 23.01 0.46 194 216 ALA N 22.56 0.65 195 217 GLY N 25.99 0.69 196 218 ILE N 25.51 0.91 197 219 LEU N 25.55 0.64 198 220 SER N 26.44 0.64 199 221 GLN N 25.09 0.56 200 222 GLY N 23.54 0.49 201 223 LEU N 28.28 0.56 202 225 ILE N 25.43 0.51 203 226 ALA N 23.77 0.40 204 229 GLU N 25.78 0.61 205 230 ALA N 24.48 0.46 206 232 VAL N 17.69 0.76 207 233 THR N 19.29 0.71 208 234 GLY N 25.75 0.37 209 235 TYR N 20.30 0.58 210 236 MET N 20.08 1.37 211 237 PHE N 23.55 0.45 212 238 GLY N 26.32 0.33 213 239 LYS N 23.80 1.13 214 240 GLY N 33.45 0.56 215 241 ILE N 22.36 0.40 216 243 PHE N 24.38 2.27 217 244 ALA N 23.21 0.87 218 245 ASP N 24.48 0.74 219 246 MET N 28.73 0.37 220 247 VAL N 23.87 0.37 221 248 SER N 25.03 0.71 222 249 LYS N 19.34 0.77 223 250 SER N 26.00 0.69 224 251 ALA N 21.30 0.43 225 252 ASN N 21.79 0.27 226 253 TYR N 24.73 0.70 227 254 CYS N 24.17 0.82 228 255 HIS N 25.71 0.43 229 256 THR N 23.92 0.33 230 257 SER N 30.69 0.62 231 258 GLN N 24.31 0.30 232 260 ASP N 28.49 0.28 233 262 ILE N 25.31 0.49 234 263 GLY N 25.25 0.65 235 264 LEU N 26.00 0.63 236 265 ILE N 26.54 0.47 237 267 LEU N 27.99 0.57 238 268 GLY N 26.01 0.32 239 269 GLU N 23.48 0.71 240 270 VAL N 23.76 1.15 241 271 ALA N 23.28 0.64 242 272 LEU N 24.48 0.84 243 273 GLY N 24.70 0.40 244 274 ASN N 26.99 1.08 245 275 MET N 27.07 0.54 246 277 GLU N 25.22 0.83 247 278 LEU N 32.51 1.50 248 279 LYS N 28.51 0.38 249 280 HIS N 28.89 0.34 250 281 ALA N 26.33 0.46 251 282 SER N 26.92 0.48 252 284 ILE N 33.96 1.14 253 287 LEU N 27.66 0.51 254 289 LYS N 25.00 0.28 255 291 LYS N 25.78 0.18 256 292 HIS N 25.69 0.62 257 293 SER N 23.99 0.61 258 294 VAL N 24.48 0.59 259 295 LYS N 25.61 0.64 260 296 GLY N 23.12 0.85 261 297 LEU N 23.14 0.41 262 298 GLY N 26.76 1.32 263 299 LYS N 24.33 0.27 264 300 THR N 25.09 0.25 265 301 THR N 24.69 1.40 266 303 ASP N 25.01 1.15 267 305 SER N 26.13 0.10 268 306 ALA N 23.25 0.48 269 307 ASN N 28.59 0.48 270 308 ILE N 25.44 0.58 271 309 SER N 38.23 1.06 272 310 LEU N 26.50 1.17 273 311 ASP N 24.52 0.81 274 312 GLY N 27.30 0.59 275 313 VAL N 26.40 0.49 276 314 ASP N 24.39 0.64 277 315 VAL N 26.34 0.54 278 317 LEU N 45.10 3.04 279 318 GLY N 25.29 0.82 280 319 THR N 26.15 0.72 281 320 GLY N 26.83 0.68 282 321 ILE N 27.61 1.27 283 322 SER N 26.60 1.55 284 323 SER N 25.93 0.30 285 324 GLY N 27.25 0.84 286 325 VAL N 24.16 0.32 287 328 THR N 36.09 0.44 288 329 SER N 28.50 0.49 289 330 LEU N 25.95 0.36 290 332 TYR N 27.02 0.75 291 334 GLU N 27.73 0.50 292 336 ILE N 25.23 0.50 293 337 VAL N 33.13 2.10 294 338 TYR N 26.00 1.39 295 339 ASP N 27.14 0.32 296 340 ILE N 27.78 0.55 297 341 ALA N 22.55 0.43 298 342 GLN N 25.20 0.48 299 343 VAL N 26.74 0.74 300 344 ASN N 24.55 0.54 301 345 LEU N 28.34 0.55 302 346 LYS N 23.04 0.82 303 347 TYR N 24.17 0.61 304 348 LEU N 24.02 0.71 305 349 LEU N 24.39 0.37 306 350 LYS N 23.56 0.47 307 351 LEU N 28.71 2.20 308 352 LYS N 24.28 0.93 309 353 PHE N 23.60 0.40 310 354 ASN N 27.36 0.45 311 355 PHE N 32.12 1.18 312 356 LYS N 33.19 0.88 313 357 THR N 62.50 3.88 314 358 SER N 152.19 6.56 315 359 LEU N 217.33 7.13 316 360 TRP N 356.89 9.73 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 -0.500 0.015 4 ASN 0.289 0.073 6 GLY 0.159 0.078 7 THR 0.494 0.010 8 LYS 0.613 0.024 9 SER 0.408 0.028 10 LYS 0.523 0.026 11 LEU 0.392 0.019 15 VAL 0.810 0.038 16 GLN 0.883 0.066 17 ASP 0.813 0.033 18 LEU 0.719 0.032 19 ILE 0.823 0.040 20 LYS 0.820 0.024 21 MET 0.828 0.028 22 ILE 0.779 0.074 23 PHE 0.740 0.035 24 ASP 0.318 0.017 25 VAL 0.769 0.032 26 GLU 0.691 0.030 27 SER 0.749 0.021 28 MET 0.706 0.047 29 LYS 0.705 0.020 30 LYS 0.922 0.037 31 ALA 0.749 0.019 32 MET 0.827 0.039 33 VAL 0.843 0.037 34 GLU 0.916 0.037 35 TYR 0.706 0.029 36 GLU 0.835 0.064 37 ILE 0.815 0.035 38 ASP 0.683 0.039 39 LEU 0.664 0.034 40 GLN 0.791 0.025 41 LYS 0.632 0.038 42 MET 0.727 0.029 44 LEU 0.756 0.020 46 LYS 0.735 0.040 47 LEU 0.774 0.057 48 SER 0.718 0.043 49 LYS 0.848 0.132 50 ARG 0.689 0.076 51 GLN 0.768 0.037 52 ILE 0.713 0.035 53 GLN 0.680 0.030 54 ALA 0.811 0.027 55 ALA 0.736 0.023 56 TYR 0.863 0.034 57 SER 0.774 0.022 58 ILE 0.783 0.032 59 LEU 0.727 0.021 60 SER 0.768 0.035 61 GLU 0.743 0.020 62 VAL 0.758 0.028 63 GLN 0.632 0.029 64 GLN 0.688 0.023 65 ALA 0.721 0.023 66 VAL 0.772 0.027 67 SER 0.642 0.021 68 GLN 0.669 0.014 69 GLY 0.421 0.014 70 SER 0.345 0.006 71 SER 0.377 0.016 72 ASP 0.752 0.049 73 SER 0.750 0.020 74 GLN 0.607 0.019 75 ILE 0.611 0.024 76 LEU 0.694 0.025 77 ASP 0.776 0.013 78 LEU 0.684 0.024 79 SER 0.805 0.036 80 ASN 0.774 0.031 81 ARG 0.738 0.182 82 PHE 0.977 0.037 83 TYR 0.911 0.039 84 THR 0.699 0.025 85 LEU 0.756 0.029 86 ILE 0.791 0.026 88 HIS 0.708 0.076 89 ASP 0.824 0.027 90 PHE 0.241 0.020 91 GLY 0.458 0.012 93 LYS 0.280 0.019 94 LYS 0.197 0.013 97 LEU 0.509 0.018 98 LEU 0.578 0.048 99 ASN 0.543 0.014 100 ASN 0.768 0.018 102 ASP 0.685 0.020 103 SER 0.686 0.019 104 VAL 0.871 0.042 105 GLN 0.927 0.037 106 ALA 0.840 0.023 107 LYS 0.850 0.045 108 ALA 0.882 0.051 109 GLU 0.641 0.065 110 MET 0.757 0.034 111 LEU 0.752 0.056 112 ASP 0.831 0.017 113 ASN 0.792 0.033 114 LEU 0.715 0.045 115 LEU 0.921 0.034 116 ASP 0.759 0.033 117 ILE 0.887 0.052 118 GLU 0.863 0.034 119 VAL 0.801 0.033 120 ALA 0.850 0.032 121 TYR 0.901 0.040 122 SER 0.754 0.041 123 LEU 0.985 0.041 124 LEU 0.738 0.028 125 ARG 0.681 0.019 126 GLY 0.484 0.023 127 GLY 0.411 0.025 128 SER 0.297 0.064 129 ASP 0.392 0.019 130 ASP 0.229 0.008 131 SER 0.741 0.045 132 SER 0.518 0.041 133 LYS 0.426 0.009 134 ASP 0.549 0.022 136 ILE 0.625 0.028 137 ASP 0.640 0.035 138 VAL 0.739 0.039 139 ASN 0.741 0.025 140 TYR 0.756 0.036 141 GLU 0.774 0.016 142 LYS 0.750 0.038 143 LEU 0.758 0.037 144 LYS 0.863 0.028 145 THR 0.873 0.024 146 ASP 0.811 0.040 147 ILE 0.698 0.035 148 LYS 1.057 0.047 149 VAL 0.789 0.022 150 VAL 0.655 0.033 151 ASP 0.519 0.022 152 ARG 0.710 0.046 153 ASP 0.760 0.014 154 SER 0.223 0.014 155 GLU 0.858 0.031 156 GLU 0.663 0.026 157 ALA 0.750 0.026 158 GLU 0.799 0.025 159 ILE 0.740 0.034 160 ILE 0.795 0.034 161 ARG 0.849 0.034 162 LYS 0.672 0.029 163 TYR 0.746 0.037 164 VAL 0.970 0.048 165 LYS 0.993 0.162 166 ASN 0.749 0.038 167 THR 0.968 0.056 168 HIS 0.755 0.129 174 ALA 0.523 0.012 175 TYR 0.378 0.016 176 ASP 0.792 0.050 178 GLU 0.715 0.039 179 VAL 0.835 0.032 180 ILE 0.772 0.048 181 ASP 0.783 0.039 182 ILE 0.462 0.131 183 PHE 0.697 0.040 184 LYS 0.946 0.039 185 ILE 0.837 0.043 186 GLU 0.816 0.042 187 ARG 0.609 0.064 188 GLU 0.789 0.034 189 GLY 0.443 0.071 190 GLU 0.815 0.025 191 CYS 0.855 0.033 192 GLN 0.863 0.027 193 ARG 0.855 0.029 194 TYR 0.823 0.031 195 LYS 0.704 0.027 197 PHE 0.721 0.029 198 LYS 0.621 0.024 199 GLN 0.395 0.018 200 LEU 0.713 0.021 201 HIS 0.699 0.043 202 ASN 0.796 0.031 203 ARG 0.696 0.021 204 ARG 0.790 0.024 205 LEU 0.787 0.044 206 LEU 0.766 0.042 207 TRP 0.706 0.064 208 HIS 0.744 0.036 210 SER 0.519 0.026 211 ARG 0.665 0.034 212 THR 0.919 0.048 213 THR 0.952 0.038 214 ASN 0.927 0.037 215 PHE 0.718 0.051 216 ALA 0.692 0.031 217 GLY 0.884 0.047 218 ILE 0.751 0.044 219 LEU 0.839 0.042 220 SER 0.988 0.043 221 GLN 0.605 0.063 222 GLY 0.755 0.041 223 LEU 0.771 0.061 225 ILE 0.718 0.057 226 ALA 0.633 0.026 229 GLU 0.754 0.028 230 ALA 0.726 0.023 232 VAL 0.715 0.101 233 THR 0.766 0.054 234 GLY 0.664 0.049 235 TYR 0.805 0.047 236 MET 0.444 0.089 237 PHE 0.897 0.057 238 GLY 0.764 0.041 239 LYS 0.631 0.044 240 GLY 0.491 0.032 241 ILE 0.824 0.027 243 PHE 0.929 0.094 244 ALA 0.806 0.051 245 ASP 0.838 0.085 246 MET 0.698 0.024 247 VAL 0.870 0.089 248 SER 0.881 0.082 249 LYS 0.889 0.098 250 SER 0.900 0.061 251 ALA 1.096 0.057 252 ASN 0.915 0.043 253 TYR 0.834 0.033 254 CYS 0.797 0.031 255 HIS 0.808 0.030 256 THR 0.774 0.022 257 SER 0.597 0.037 258 GLN 0.699 0.022 260 ASP 0.547 0.012 262 ILE 0.788 0.017 263 GLY 0.759 0.036 264 LEU 0.643 0.041 265 ILE 0.845 0.034 267 LEU 0.827 0.037 268 GLY 0.887 0.040 269 GLU 0.799 0.040 270 VAL 0.879 0.053 271 ALA 0.873 0.048 272 LEU 0.749 0.050 273 GLY 0.886 0.041 274 ASN 0.771 0.056 275 MET 0.677 0.034 276 TYR 0.822 0.066 277 GLU 0.887 0.037 278 LEU 0.461 0.050 279 LYS 0.736 0.046 280 HIS 0.705 0.026 281 ALA 0.885 0.040 282 SER 0.687 0.039 284 ILE 0.414 0.025 287 LEU 0.326 0.029 289 LYS 0.853 0.027 291 LYS 0.723 0.018 292 HIS 0.845 0.065 293 SER 0.902 0.032 294 VAL 0.881 0.049 295 LYS 0.829 0.048 296 GLY 0.623 0.061 297 LEU 0.801 0.025 298 GLY 1.008 0.058 299 LYS 0.845 0.065 300 THR 0.771 0.015 301 THR 0.792 0.041 303 ASP 0.728 0.048 305 SER 0.821 0.037 306 ALA 0.813 0.024 307 ASN 0.620 0.014 308 ILE 0.795 0.034 309 SER 0.543 0.013 310 LEU 0.617 0.026 311 ASP 0.786 0.040 312 GLY 0.673 0.022 313 VAL 0.614 0.015 314 ASP 0.688 0.028 315 VAL 0.666 0.033 317 LEU 0.305 0.038 318 GLY 0.843 0.035 319 THR 0.819 0.025 320 GLY 0.691 0.033 321 ILE 0.694 0.042 322 SER 0.770 0.046 323 SER 0.617 0.023 324 GLY 0.612 0.050 325 VAL 0.760 0.022 328 THR 0.413 0.012 329 SER 0.758 0.038 330 LEU 0.809 0.044 332 TYR 0.799 0.071 333 ASN 1.091 0.129 334 GLU 0.825 0.033 336 ILE 0.846 0.038 337 VAL 0.581 0.039 338 TYR 0.835 0.068 339 ASP 0.882 0.025 340 ILE 0.774 0.080 341 ALA 0.875 0.028 342 GLN 0.886 0.033 343 VAL 0.824 0.023 344 ASN 0.765 0.025 345 LEU 0.802 0.073 346 LYS 1.014 0.051 347 TYR 0.840 0.044 348 LEU 0.762 0.041 349 LEU 0.915 0.049 350 LYS 0.847 0.044 351 LEU 0.529 0.067 352 LYS 0.795 0.032 353 PHE 0.752 0.074 354 ASN 0.674 0.030 355 PHE 0.554 0.029 356 LYS 0.507 0.022 357 THR 0.182 0.055 358 SER 0.220 0.036 359 LEU -0.026 0.005 360 TRP -0.226 0.002 stop_ save_