data_50457 ####################### # 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 talazoparib ; _BMRB_accession_number 50457 _BMRB_flat_file_name bmr50457.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 . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ogden Tom E.H. . 2 Yang Ji-Chun . . 3 Neuhaus David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T1rho_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 324 "15N chemical shifts" 324 "T1 relaxation values" 297 "T1rho relaxation values" 289 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50454 'human PARP-1 CAT domain HN, N, CA and CB assignments and backbone amide group 15N relaxation data' 50455 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to veliparib' 50456 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to olaparib' 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_talazoparib_complex _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PARP-1_CAT_domain $entity_1 talazoparib $entity_2YQ stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'The talazoparib 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_2YQ _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_2YQ ((8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one)" _BMRB_code 2YQ _PDB_code 2YQ _Molecular_mass 380.351 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic yes _Details ; (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one C19 H14 F2 N6 O ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C10 C10 C . 0 . ? C13 C13 C . 0 . ? C15 C15 C . 0 . ? C17 C17 C . 0 . ? F2 F2 F . 0 . ? C14 C14 C . 0 . ? C12 C12 C . 0 . ? C16 C16 C . 0 . ? C11 C11 C . 0 . ? N6 N6 N . 0 . ? C18 C18 C . 0 . ? N5 N5 N . 0 . ? N4 N4 N . 0 . ? C19 C19 C . 0 . ? C3 C3 C . 0 . ? C2 C2 C . 0 . ? C9 C9 C . 0 . ? F1 F1 F . 0 . ? C1 C1 C . 0 . ? O O O . 0 . ? N2 N2 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 . ? 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 O C4 ? ? SING C4 N2 ? ? SING C4 C1 ? ? SING N2 N1 ? ? DOUB C10 C1 ? ? SING C10 C9 ? ? SING C1 C2 ? ? SING F1 C9 ? ? DOUB C9 C8 ? ? DOUB N1 C3 ? ? SING C2 C3 ? ? DOUB C2 C7 ? ? SING C3 C5 ? ? SING C8 C7 ? ? SING C7 N3 ? ? SING C19 N4 ? ? SING C5 C17 ? ? SING C5 C6 ? ? SING N3 C6 ? ? SING N4 C17 ? ? SING N4 N5 ? ? DOUB C12 C13 ? ? SING C12 C11 ? ? DOUB C17 N6 ? ? SING C6 C11 ? ? SING C13 C14 ? ? DOUB N5 C18 ? ? DOUB C11 C16 ? ? SING N6 C18 ? ? SING C14 F2 ? ? DOUB C14 C15 ? ? SING C16 C15 ? ? SING N3 H1 ? ? SING C5 H2 ? ? SING C6 H3 ? ? SING C8 H4 ? ? SING C10 H5 ? ? SING C13 H6 ? ? SING C15 H7 ? ? SING C12 H8 ? ? SING C16 H9 ? ? SING C18 H10 ? ? SING C19 H11 ? ? SING C19 H12 ? ? SING C19 H13 ? ? SING N2 H14 ? ? 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_2YQ 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 8.311 0.02 1 2 657 3 VAL N N 123.129 0.1 1 3 658 4 ASN H H 8.662 0.02 1 4 658 4 ASN N N 124.632 0.1 1 5 660 6 GLY H H 9.011 0.02 1 6 660 6 GLY N N 110.792 0.1 1 7 661 7 THR H H 7.979 0.02 1 8 661 7 THR N N 113.404 0.1 1 9 662 8 LYS H H 8.478 0.02 1 10 662 8 LYS N N 122.394 0.1 1 11 663 9 SER H H 8.622 0.02 1 12 663 9 SER N N 117.285 0.1 1 13 664 10 LYS H H 9.624 0.02 1 14 664 10 LYS N N 128.252 0.1 1 15 665 11 LEU H H 8.497 0.02 1 16 665 11 LEU N N 123.091 0.1 1 17 667 13 LYS H H 9.449 0.02 1 18 667 13 LYS N N 127.085 0.1 1 19 669 15 VAL H H 7.149 0.02 1 20 669 15 VAL N N 114.813 0.1 1 21 670 16 GLN H H 8.044 0.02 1 22 670 16 GLN N N 119.801 0.1 1 23 671 17 ASP H H 8.501 0.02 1 24 671 17 ASP N N 116.898 0.1 1 25 672 18 LEU H H 7.529 0.02 1 26 672 18 LEU N N 123.371 0.1 1 27 673 19 ILE H H 8.244 0.02 1 28 673 19 ILE N N 119.420 0.1 1 29 674 20 LYS H H 8.257 0.02 1 30 674 20 LYS N N 118.187 0.1 1 31 675 21 MET H H 7.540 0.02 1 32 675 21 MET N N 116.351 0.1 1 33 676 22 ILE H H 8.150 0.02 1 34 676 22 ILE N N 115.071 0.1 1 35 677 23 PHE H H 7.517 0.02 1 36 677 23 PHE N N 117.343 0.1 1 37 678 24 ASP H H 6.857 0.02 1 38 678 24 ASP N N 118.716 0.1 1 39 679 25 VAL H H 8.716 0.02 1 40 679 25 VAL N N 129.618 0.1 1 41 680 26 GLU H H 8.442 0.02 1 42 680 26 GLU N N 121.096 0.1 1 43 681 27 SER H H 7.933 0.02 1 44 681 27 SER N N 117.150 0.1 1 45 682 28 MET H H 7.532 0.02 1 46 682 28 MET N N 122.588 0.1 1 47 683 29 LYS H H 8.017 0.02 1 48 683 29 LYS N N 117.944 0.1 1 49 684 30 LYS H H 8.281 0.02 1 50 684 30 LYS N N 118.668 0.1 1 51 685 31 ALA H H 7.588 0.02 1 52 685 31 ALA N N 120.975 0.1 1 53 686 32 MET H H 7.427 0.02 1 54 686 32 MET N N 114.815 0.1 1 55 687 33 VAL H H 8.432 0.02 1 56 687 33 VAL N N 120.214 0.1 1 57 688 34 GLU H H 8.226 0.02 1 58 688 34 GLU N N 123.357 0.1 1 59 689 35 TYR H H 7.474 0.02 1 60 689 35 TYR N N 117.920 0.1 1 61 690 36 GLU H H 7.965 0.02 1 62 690 36 GLU N N 110.241 0.1 1 63 691 37 ILE H H 7.474 0.02 1 64 691 37 ILE N N 118.382 0.1 1 65 692 38 ASP H H 8.034 0.02 1 66 692 38 ASP N N 124.128 0.1 1 67 693 39 LEU H H 8.221 0.02 1 68 693 39 LEU N N 127.830 0.1 1 69 694 40 GLN H H 8.212 0.02 1 70 694 40 GLN N N 116.285 0.1 1 71 695 41 LYS H H 7.113 0.02 1 72 695 41 LYS N N 117.725 0.1 1 73 696 42 MET H H 8.451 0.02 1 74 696 42 MET N N 121.490 0.1 1 75 698 44 LEU H H 8.225 0.02 1 76 698 44 LEU N N 120.623 0.1 1 77 700 46 LYS H H 7.911 0.02 1 78 700 46 LYS N N 118.802 0.1 1 79 701 47 LEU H H 7.318 0.02 1 80 701 47 LEU N N 122.116 0.1 1 81 702 48 SER H H 8.182 0.02 1 82 702 48 SER N N 117.980 0.1 1 83 703 49 LYS H H 9.069 0.02 1 84 703 49 LYS N N 125.982 0.1 1 85 704 50 ARG H H 8.356 0.02 1 86 704 50 ARG N N 117.737 0.1 1 87 705 51 GLN H H 7.601 0.02 1 88 705 51 GLN N N 120.704 0.1 1 89 706 52 ILE H H 7.752 0.02 1 90 706 52 ILE N N 119.381 0.1 1 91 707 53 GLN H H 8.565 0.02 1 92 707 53 GLN N N 118.266 0.1 1 93 708 54 ALA H H 7.915 0.02 1 94 708 54 ALA N N 121.257 0.1 1 95 709 55 ALA H H 8.203 0.02 1 96 709 55 ALA N N 123.258 0.1 1 97 710 56 TYR H H 8.665 0.02 1 98 710 56 TYR N N 120.868 0.1 1 99 711 57 SER H H 7.847 0.02 1 100 711 57 SER N N 113.065 0.1 1 101 712 58 ILE H H 7.723 0.02 1 102 712 58 ILE N N 122.034 0.1 1 103 713 59 LEU H H 8.225 0.02 1 104 713 59 LEU N N 119.229 0.1 1 105 714 60 SER H H 8.604 0.02 1 106 714 60 SER N N 116.477 0.1 1 107 715 61 GLU H H 8.056 0.02 1 108 715 61 GLU N N 124.446 0.1 1 109 716 62 VAL H H 8.969 0.02 1 110 716 62 VAL N N 122.884 0.1 1 111 717 63 GLN H H 8.472 0.02 1 112 717 63 GLN N N 119.369 0.1 1 113 718 64 GLN H H 7.816 0.02 1 114 718 64 GLN N N 119.083 0.1 1 115 719 65 ALA H H 8.119 0.02 1 116 719 65 ALA N N 123.314 0.1 1 117 720 66 VAL H H 8.863 0.02 1 118 720 66 VAL N N 118.859 0.1 1 119 721 67 SER H H 8.266 0.02 1 120 721 67 SER N N 116.383 0.1 1 121 722 68 GLN H H 8.006 0.02 1 122 722 68 GLN N N 117.865 0.1 1 123 723 69 GLY H H 7.758 0.02 1 124 723 69 GLY N N 108.947 0.1 1 125 724 70 SER H H 8.281 0.02 1 126 724 70 SER N N 115.671 0.1 1 127 725 71 SER H H 8.606 0.02 1 128 725 71 SER N N 116.924 0.1 1 129 726 72 ASP H H 8.852 0.02 1 130 726 72 ASP N N 122.596 0.1 1 131 727 73 SER H H 8.545 0.02 1 132 727 73 SER N N 115.209 0.1 1 133 728 74 GLN H H 7.747 0.02 1 134 728 74 GLN N N 123.404 0.1 1 135 729 75 ILE H H 7.933 0.02 1 136 729 75 ILE N N 119.667 0.1 1 137 730 76 LEU H H 8.489 0.02 1 138 730 76 LEU N N 125.197 0.1 1 139 731 77 ASP H H 7.777 0.02 1 140 731 77 ASP N N 118.729 0.1 1 141 732 78 LEU H H 8.098 0.02 1 142 732 78 LEU N N 118.659 0.1 1 143 733 79 SER H H 8.368 0.02 1 144 733 79 SER N N 115.100 0.1 1 145 734 80 ASN H H 8.676 0.02 1 146 734 80 ASN N N 118.618 0.1 1 147 735 81 ARG H H 8.384 0.02 1 148 735 81 ARG N N 121.920 0.1 1 149 736 82 PHE H H 8.400 0.02 1 150 736 82 PHE N N 122.754 0.1 1 151 737 83 TYR H H 8.213 0.02 1 152 737 83 TYR N N 115.809 0.1 1 153 738 84 THR H H 7.823 0.02 1 154 738 84 THR N N 115.502 0.1 1 155 739 85 LEU H H 7.236 0.02 1 156 739 85 LEU N N 122.510 0.1 1 157 740 86 ILE H H 7.849 0.02 1 158 740 86 ILE N N 117.180 0.1 1 159 742 88 HIS H H 9.138 0.02 1 160 742 88 HIS N N 123.275 0.1 1 161 743 89 ASP H H 8.629 0.02 1 162 743 89 ASP N N 121.384 0.1 1 163 744 90 PHE H H 8.560 0.02 1 164 744 90 PHE N N 122.786 0.1 1 165 745 91 GLY H H 8.722 0.02 1 166 745 91 GLY N N 111.084 0.1 1 167 746 92 MET H H 9.048 0.02 1 168 746 92 MET N N 124.816 0.1 1 169 747 93 LYS H H 7.825 0.02 1 170 747 93 LYS N N 120.692 0.1 1 171 748 94 LYS H H 8.193 0.02 1 172 748 94 LYS N N 122.095 0.1 1 173 751 97 LEU H H 8.435 0.02 1 174 751 97 LEU N N 124.224 0.1 1 175 752 98 LEU H H 7.917 0.02 1 176 752 98 LEU N N 124.061 0.1 1 177 753 99 ASN H H 7.364 0.02 1 178 753 99 ASN N N 114.070 0.1 1 179 754 100 ASN H H 7.450 0.02 1 180 754 100 ASN N N 111.888 0.1 1 181 755 101 ALA H H 9.116 0.02 1 182 755 101 ALA N N 124.241 0.1 1 183 756 102 ASP H H 8.417 0.02 1 184 756 102 ASP N N 118.312 0.1 1 185 757 103 SER H H 8.367 0.02 1 186 757 103 SER N N 117.182 0.1 1 187 758 104 VAL H H 7.431 0.02 1 188 758 104 VAL N N 122.330 0.1 1 189 759 105 GLN H H 8.200 0.02 1 190 759 105 GLN N N 118.613 0.1 1 191 760 106 ALA H H 8.062 0.02 1 192 760 106 ALA N N 120.134 0.1 1 193 761 107 LYS H H 7.937 0.02 1 194 761 107 LYS N N 116.550 0.1 1 195 762 108 ALA H H 8.652 0.02 1 196 762 108 ALA N N 125.220 0.1 1 197 763 109 GLU H H 8.030 0.02 1 198 763 109 GLU N N 116.380 0.1 1 199 764 110 MET H H 7.442 0.02 1 200 764 110 MET N N 119.030 0.1 1 201 765 111 LEU H H 8.214 0.02 1 202 765 111 LEU N N 118.632 0.1 1 203 766 112 ASP H H 8.447 0.02 1 204 766 112 ASP N N 119.243 0.1 1 205 767 113 ASN H H 7.787 0.02 1 206 767 113 ASN N N 117.919 0.1 1 207 768 114 LEU H H 9.099 0.02 1 208 768 114 LEU N N 120.269 0.1 1 209 769 115 LEU H H 8.700 0.02 1 210 769 115 LEU N N 120.145 0.1 1 211 770 116 ASP H H 7.314 0.02 1 212 770 116 ASP N N 119.648 0.1 1 213 771 117 ILE H H 8.860 0.02 1 214 771 117 ILE N N 128.749 0.1 1 215 772 118 GLU H H 8.771 0.02 1 216 772 118 GLU N N 122.042 0.1 1 217 773 119 VAL H H 7.779 0.02 1 218 773 119 VAL N N 119.438 0.1 1 219 774 120 ALA H H 8.067 0.02 1 220 774 120 ALA N N 122.601 0.1 1 221 775 121 TYR H H 9.405 0.02 1 222 775 121 TYR N N 118.285 0.1 1 223 776 122 SER H H 8.840 0.02 1 224 776 122 SER N N 115.255 0.1 1 225 777 123 LEU H H 8.172 0.02 1 226 777 123 LEU N N 122.993 0.1 1 227 778 124 LEU H H 7.938 0.02 1 228 778 124 LEU N N 119.828 0.1 1 229 779 125 ARG H H 7.782 0.02 1 230 779 125 ARG N N 116.990 0.1 1 231 780 126 GLY H H 7.765 0.02 1 232 780 126 GLY N N 108.085 0.1 1 233 781 127 GLY H H 7.997 0.02 1 234 781 127 GLY N N 107.656 0.1 1 235 782 128 SER H H 8.289 0.02 1 236 782 128 SER N N 115.178 0.1 1 237 783 129 ASP H H 8.458 0.02 1 238 783 129 ASP N N 123.125 0.1 1 239 784 130 ASP H H 8.181 0.02 1 240 784 130 ASP N N 120.561 0.1 1 241 785 131 SER H H 8.622 0.02 1 242 785 131 SER N N 119.878 0.1 1 243 786 132 SER H H 8.707 0.02 1 244 786 132 SER N N 117.369 0.1 1 245 787 133 LYS H H 7.432 0.02 1 246 787 133 LYS N N 122.196 0.1 1 247 788 134 ASP H H 9.001 0.02 1 248 788 134 ASP N N 125.761 0.1 1 249 790 136 ILE H H 8.957 0.02 1 250 790 136 ILE N N 117.805 0.1 1 251 791 137 ASP H H 7.333 0.02 1 252 791 137 ASP N N 121.308 0.1 1 253 792 138 VAL H H 7.800 0.02 1 254 792 138 VAL N N 121.162 0.1 1 255 793 139 ASN H H 8.022 0.02 1 256 793 139 ASN N N 118.918 0.1 1 257 794 140 TYR H H 8.517 0.02 1 258 794 140 TYR N N 119.011 0.1 1 259 795 141 GLU H H 8.265 0.02 1 260 795 141 GLU N N 120.801 0.1 1 261 796 142 LYS H H 7.621 0.02 1 262 796 142 LYS N N 117.208 0.1 1 263 797 143 LEU H H 7.389 0.02 1 264 797 143 LEU N N 114.063 0.1 1 265 798 144 LYS H H 7.577 0.02 1 266 798 144 LYS N N 114.402 0.1 1 267 799 145 THR H H 8.401 0.02 1 268 799 145 THR N N 114.503 0.1 1 269 800 146 ASP H H 8.344 0.02 1 270 800 146 ASP N N 128.280 0.1 1 271 801 147 ILE H H 8.147 0.02 1 272 801 147 ILE N N 125.876 0.1 1 273 802 148 LYS H H 8.812 0.02 1 274 802 148 LYS N N 125.830 0.1 1 275 803 149 VAL H H 9.220 0.02 1 276 803 149 VAL N N 123.541 0.1 1 277 804 150 VAL H H 8.635 0.02 1 278 804 150 VAL N N 131.068 0.1 1 279 805 151 ASP H H 8.812 0.02 1 280 805 151 ASP N N 128.433 0.1 1 281 806 152 ARG H H 8.827 0.02 1 282 806 152 ARG N N 126.837 0.1 1 283 807 153 ASP H H 8.511 0.02 1 284 807 153 ASP N N 117.450 0.1 1 285 808 154 SER H H 7.674 0.02 1 286 808 154 SER N N 115.315 0.1 1 287 809 155 GLU H H 9.020 0.02 1 288 809 155 GLU N N 123.589 0.1 1 289 810 156 GLU H H 8.631 0.02 1 290 810 156 GLU N N 118.092 0.1 1 291 811 157 ALA H H 7.426 0.02 1 292 811 157 ALA N N 119.441 0.1 1 293 812 158 GLU H H 7.763 0.02 1 294 812 158 GLU N N 118.328 0.1 1 295 813 159 ILE H H 8.072 0.02 1 296 813 159 ILE N N 120.450 0.1 1 297 814 160 ILE H H 7.730 0.02 1 298 814 160 ILE N N 119.799 0.1 1 299 815 161 ARG H H 8.865 0.02 1 300 815 161 ARG N N 118.338 0.1 1 301 816 162 LYS H H 8.227 0.02 1 302 816 162 LYS N N 121.805 0.1 1 303 817 163 TYR H H 8.450 0.02 1 304 817 163 TYR N N 122.281 0.1 1 305 818 164 VAL H H 8.405 0.02 1 306 818 164 VAL N N 119.568 0.1 1 307 819 165 LYS H H 8.115 0.02 1 308 819 165 LYS N N 117.151 0.1 1 309 820 166 ASN H H 9.196 0.02 1 310 820 166 ASN N N 115.324 0.1 1 311 821 167 THR H H 7.416 0.02 1 312 821 167 THR N N 106.271 0.1 1 313 822 168 HIS H H 6.961 0.02 1 314 822 168 HIS N N 120.327 0.1 1 315 828 174 ALA H H 8.474 0.02 1 316 828 174 ALA N N 121.517 0.1 1 317 829 175 TYR H H 6.877 0.02 1 318 829 175 TYR N N 110.844 0.1 1 319 830 176 ASP H H 8.176 0.02 1 320 830 176 ASP N N 118.676 0.1 1 321 832 178 GLU H H 8.651 0.02 1 322 832 178 GLU N N 121.982 0.1 1 323 833 179 VAL H H 9.123 0.02 1 324 833 179 VAL N N 125.884 0.1 1 325 834 180 ILE H H 8.962 0.02 1 326 834 180 ILE N N 129.366 0.1 1 327 835 181 ASP H H 7.229 0.02 1 328 835 181 ASP N N 114.390 0.1 1 329 836 182 ILE H H 8.610 0.02 1 330 836 182 ILE N N 119.873 0.1 1 331 837 183 PHE H H 9.396 0.02 1 332 837 183 PHE N N 123.681 0.1 1 333 838 184 LYS H H 9.640 0.02 1 334 838 184 LYS N N 126.519 0.1 1 335 839 185 ILE H H 7.897 0.02 1 336 839 185 ILE N N 120.042 0.1 1 337 840 186 GLU H H 8.124 0.02 1 338 840 186 GLU N N 119.462 0.1 1 339 841 187 ARG H H 9.750 0.02 1 340 841 187 ARG N N 131.579 0.1 1 341 842 188 GLU H H 8.939 0.02 1 342 842 188 GLU N N 128.291 0.1 1 343 843 189 GLY H H 9.164 0.02 1 344 843 189 GLY N N 114.736 0.1 1 345 844 190 GLU H H 7.822 0.02 1 346 844 190 GLU N N 124.699 0.1 1 347 845 191 CYS H H 9.148 0.02 1 348 845 191 CYS N N 118.064 0.1 1 349 846 192 GLN H H 8.431 0.02 1 350 846 192 GLN N N 119.782 0.1 1 351 847 193 ARG H H 7.600 0.02 1 352 847 193 ARG N N 120.424 0.1 1 353 848 194 TYR H H 8.212 0.02 1 354 848 194 TYR N N 118.307 0.1 1 355 849 195 LYS H H 7.248 0.02 1 356 849 195 LYS N N 118.274 0.1 1 357 851 197 PHE H H 8.105 0.02 1 358 851 197 PHE N N 115.580 0.1 1 359 852 198 LYS H H 7.349 0.02 1 360 852 198 LYS N N 119.909 0.1 1 361 853 199 GLN H H 7.013 0.02 1 362 853 199 GLN N N 110.713 0.1 1 363 854 200 LEU H H 7.582 0.02 1 364 854 200 LEU N N 123.495 0.1 1 365 855 201 HIS H H 7.808 0.02 1 366 855 201 HIS N N 118.344 0.1 1 367 856 202 ASN H H 8.645 0.02 1 368 856 202 ASN N N 112.764 0.1 1 369 857 203 ARG H H 7.990 0.02 1 370 857 203 ARG N N 118.773 0.1 1 371 858 204 ARG H H 8.363 0.02 1 372 858 204 ARG N N 122.272 0.1 1 373 859 205 LEU H H 8.175 0.02 1 374 859 205 LEU N N 125.495 0.1 1 375 860 206 LEU H H 8.792 0.02 1 376 860 206 LEU N N 126.462 0.1 1 377 861 207 TRP H H 8.632 0.02 1 378 861 207 TRP N N 119.578 0.1 1 379 862 208 HIS H H 8.975 0.02 1 380 862 208 HIS N N 115.917 0.1 1 381 864 210 SER H H 7.310 0.02 1 382 864 210 SER N N 111.890 0.1 1 383 865 211 ARG H H 7.713 0.02 1 384 865 211 ARG N N 121.482 0.1 1 385 866 212 THR H H 9.442 0.02 1 386 866 212 THR N N 120.153 0.1 1 387 867 213 THR H H 7.604 0.02 1 388 867 213 THR N N 106.810 0.1 1 389 868 214 ASN H H 7.995 0.02 1 390 868 214 ASN N N 117.564 0.1 1 391 869 215 PHE H H 7.888 0.02 1 392 869 215 PHE N N 118.591 0.1 1 393 870 216 ALA H H 9.282 0.02 1 394 870 216 ALA N N 125.528 0.1 1 395 871 217 GLY H H 9.016 0.02 1 396 871 217 GLY N N 109.721 0.1 1 397 872 218 ILE H H 8.492 0.02 1 398 872 218 ILE N N 122.224 0.1 1 399 873 219 LEU H H 8.704 0.02 1 400 873 219 LEU N N 117.192 0.1 1 401 874 220 SER H H 8.063 0.02 1 402 874 220 SER N N 112.403 0.1 1 403 875 221 GLN H H 8.531 0.02 1 404 875 221 GLN N N 116.696 0.1 1 405 876 222 GLY H H 8.071 0.02 1 406 876 222 GLY N N 114.021 0.1 1 407 877 223 LEU H H 8.579 0.02 1 408 877 223 LEU N N 117.435 0.1 1 409 878 224 ARG H H 8.587 0.02 1 410 878 224 ARG N N 125.775 0.1 1 411 879 225 ILE H H 7.793 0.02 1 412 879 225 ILE N N 119.960 0.1 1 413 880 226 ALA H H 8.541 0.02 1 414 880 226 ALA N N 131.584 0.1 1 415 883 229 GLU H H 9.414 0.02 1 416 883 229 GLU N N 113.669 0.1 1 417 884 230 ALA H H 7.197 0.02 1 418 884 230 ALA N N 120.174 0.1 1 419 888 234 GLY H H 8.691 0.02 1 420 888 234 GLY N N 113.520 0.1 1 421 889 235 TYR H H 7.342 0.02 1 422 889 235 TYR N N 116.212 0.1 1 423 890 236 MET H H 9.527 0.02 1 424 890 236 MET N N 127.886 0.1 1 425 891 237 PHE H H 8.128 0.02 1 426 891 237 PHE N N 113.575 0.1 1 427 892 238 GLY H H 7.534 0.02 1 428 892 238 GLY N N 104.278 0.1 1 429 893 239 LYS H H 8.878 0.02 1 430 893 239 LYS N N 120.741 0.1 1 431 894 240 GLY H H 6.939 0.02 1 432 894 240 GLY N N 110.640 0.1 1 433 896 242 TYR H H 8.948 0.02 1 434 896 242 TYR N N 127.295 0.1 1 435 897 243 PHE H H 10.132 0.02 1 436 897 243 PHE N N 117.334 0.1 1 437 898 244 ALA H H 9.324 0.02 1 438 898 244 ALA N N 120.196 0.1 1 439 899 245 ASP H H 9.118 0.02 1 440 899 245 ASP N N 116.165 0.1 1 441 901 247 VAL H H 8.296 0.02 1 442 901 247 VAL N N 126.907 0.1 1 443 902 248 SER H H 6.781 0.02 1 444 902 248 SER N N 113.124 0.1 1 445 903 249 LYS H H 6.989 0.02 1 446 903 249 LYS N N 120.721 0.1 1 447 904 250 SER H H 6.618 0.02 1 448 904 250 SER N N 113.062 0.1 1 449 905 251 ALA H H 9.026 0.02 1 450 905 251 ALA N N 124.490 0.1 1 451 906 252 ASN H H 7.285 0.02 1 452 906 252 ASN N N 116.902 0.1 1 453 907 253 TYR H H 7.447 0.02 1 454 907 253 TYR N N 116.133 0.1 1 455 908 254 CYS H H 7.382 0.02 1 456 908 254 CYS N N 117.248 0.1 1 457 909 255 HIS H H 7.386 0.02 1 458 909 255 HIS N N 112.362 0.1 1 459 910 256 THR H H 7.229 0.02 1 460 910 256 THR N N 107.597 0.1 1 461 911 257 SER H H 7.982 0.02 1 462 911 257 SER N N 112.988 0.1 1 463 912 258 GLN H H 8.375 0.02 1 464 912 258 GLN N N 119.198 0.1 1 465 913 259 GLY H H 8.064 0.02 1 466 913 259 GLY N N 104.246 0.1 1 467 914 260 ASP H H 7.222 0.02 1 468 914 260 ASP N N 119.419 0.1 1 469 916 262 ILE H H 7.767 0.02 1 470 916 262 ILE N N 121.999 0.1 1 471 917 263 GLY H H 9.091 0.02 1 472 917 263 GLY N N 113.650 0.1 1 473 918 264 LEU H H 9.577 0.02 1 474 918 264 LEU N N 120.907 0.1 1 475 919 265 ILE H H 8.393 0.02 1 476 919 265 ILE N N 115.800 0.1 1 477 921 267 LEU H H 8.874 0.02 1 478 921 267 LEU N N 118.316 0.1 1 479 922 268 GLY H H 9.541 0.02 1 480 922 268 GLY N N 109.870 0.1 1 481 923 269 GLU H H 8.861 0.02 1 482 923 269 GLU N N 126.217 0.1 1 483 924 270 VAL H H 8.815 0.02 1 484 924 270 VAL N N 127.547 0.1 1 485 925 271 ALA H H 8.194 0.02 1 486 925 271 ALA N N 130.539 0.1 1 487 926 272 LEU H H 7.653 0.02 1 488 926 272 LEU N N 123.587 0.1 1 489 927 273 GLY H H 7.316 0.02 1 490 927 273 GLY N N 104.419 0.1 1 491 928 274 ASN H H 11.675 0.02 1 492 928 274 ASN N N 128.196 0.1 1 493 929 275 MET H H 8.886 0.02 1 494 929 275 MET N N 125.933 0.1 1 495 930 276 TYR H H 9.736 0.02 1 496 930 276 TYR N N 128.578 0.1 1 497 931 277 GLU H H 8.740 0.02 1 498 931 277 GLU N N 128.471 0.1 1 499 932 278 LEU H H 8.894 0.02 1 500 932 278 LEU N N 125.130 0.1 1 501 933 279 LYS H H 8.756 0.02 1 502 933 279 LYS N N 117.937 0.1 1 503 934 280 HIS H H 7.248 0.02 1 504 934 280 HIS N N 112.928 0.1 1 505 935 281 ALA H H 8.492 0.02 1 506 935 281 ALA N N 122.403 0.1 1 507 936 282 SER H H 7.809 0.02 1 508 936 282 SER N N 116.343 0.1 1 509 938 284 ILE H H 7.003 0.02 1 510 938 284 ILE N N 127.703 0.1 1 511 940 286 LYS H H 7.432 0.02 1 512 940 286 LYS N N 120.501 0.1 1 513 941 287 LEU H H 8.752 0.02 1 514 941 287 LEU N N 125.622 0.1 1 515 943 289 LYS H H 8.199 0.02 1 516 943 289 LYS N N 121.817 0.1 1 517 944 290 GLY H H 8.770 0.02 1 518 944 290 GLY N N 113.676 0.1 1 519 945 291 LYS H H 7.532 0.02 1 520 945 291 LYS N N 116.480 0.1 1 521 946 292 HIS H H 9.534 0.02 1 522 946 292 HIS N N 117.487 0.1 1 523 947 293 SER H H 8.229 0.02 1 524 947 293 SER N N 113.694 0.1 1 525 948 294 VAL H H 9.191 0.02 1 526 948 294 VAL N N 120.561 0.1 1 527 949 295 LYS H H 8.073 0.02 1 528 949 295 LYS N N 125.751 0.1 1 529 950 296 GLY H H 9.287 0.02 1 530 950 296 GLY N N 115.662 0.1 1 531 951 297 LEU H H 8.425 0.02 1 532 951 297 LEU N N 124.874 0.1 1 533 952 298 GLY H H 9.061 0.02 1 534 952 298 GLY N N 109.416 0.1 1 535 953 299 LYS H H 7.812 0.02 1 536 953 299 LYS N N 121.174 0.1 1 537 954 300 THR H H 7.624 0.02 1 538 954 300 THR N N 116.254 0.1 1 539 955 301 THR H H 9.309 0.02 1 540 955 301 THR N N 120.906 0.1 1 541 957 303 ASP H H 8.570 0.02 1 542 957 303 ASP N N 126.361 0.1 1 543 959 305 SER H H 8.512 0.02 1 544 959 305 SER N N 115.148 0.1 1 545 960 306 ALA H H 7.682 0.02 1 546 960 306 ALA N N 123.534 0.1 1 547 961 307 ASN H H 7.107 0.02 1 548 961 307 ASN N N 116.664 0.1 1 549 962 308 ILE H H 7.849 0.02 1 550 962 308 ILE N N 116.938 0.1 1 551 963 309 SER H H 8.278 0.02 1 552 963 309 SER N N 116.008 0.1 1 553 964 310 LEU H H 9.245 0.02 1 554 964 310 LEU N N 128.874 0.1 1 555 965 311 ASP H H 9.270 0.02 1 556 965 311 ASP N N 127.881 0.1 1 557 966 312 GLY H H 8.106 0.02 1 558 966 312 GLY N N 102.468 0.1 1 559 967 313 VAL H H 7.523 0.02 1 560 967 313 VAL N N 121.701 0.1 1 561 968 314 ASP H H 8.336 0.02 1 562 968 314 ASP N N 126.530 0.1 1 563 969 315 VAL H H 9.150 0.02 1 564 969 315 VAL N N 123.588 0.1 1 565 971 317 LEU H H 6.854 0.02 1 566 971 317 LEU N N 111.493 0.1 1 567 972 318 GLY H H 8.753 0.02 1 568 972 318 GLY N N 106.487 0.1 1 569 973 319 THR H H 7.719 0.02 1 570 973 319 THR N N 108.256 0.1 1 571 974 320 GLY H H 8.379 0.02 1 572 974 320 GLY N N 108.594 0.1 1 573 975 321 ILE H H 9.333 0.02 1 574 975 321 ILE N N 122.692 0.1 1 575 976 322 SER H H 8.508 0.02 1 576 976 322 SER N N 114.948 0.1 1 577 978 324 GLY H H 8.473 0.02 1 578 978 324 GLY N N 110.587 0.1 1 579 979 325 VAL H H 7.796 0.02 1 580 979 325 VAL N N 121.694 0.1 1 581 980 326 ASN H H 8.574 0.02 1 582 980 326 ASN N N 123.514 0.1 1 583 981 327 ASP H H 8.961 0.02 1 584 981 327 ASP N N 119.842 0.1 1 585 982 328 THR H H 6.955 0.02 1 586 982 328 THR N N 109.417 0.1 1 587 983 329 SER H H 8.474 0.02 1 588 983 329 SER N N 120.717 0.1 1 589 984 330 LEU H H 8.122 0.02 1 590 984 330 LEU N N 124.761 0.1 1 591 985 331 LEU H H 9.124 0.02 1 592 985 331 LEU N N 123.187 0.1 1 593 986 332 TYR H H 7.147 0.02 1 594 986 332 TYR N N 113.753 0.1 1 595 987 333 ASN H H 10.449 0.02 1 596 987 333 ASN N N 118.561 0.1 1 597 988 334 GLU H H 8.449 0.02 1 598 988 334 GLU N N 117.690 0.1 1 599 990 336 ILE H H 9.219 0.02 1 600 990 336 ILE N N 122.932 0.1 1 601 991 337 VAL H H 7.626 0.02 1 602 991 337 VAL N N 112.561 0.1 1 603 992 338 TYR H H 8.907 0.02 1 604 992 338 TYR N N 117.987 0.1 1 605 993 339 ASP H H 6.839 0.02 1 606 993 339 ASP N N 119.904 0.1 1 607 994 340 ILE H H 8.493 0.02 1 608 994 340 ILE N N 120.812 0.1 1 609 995 341 ALA H H 9.153 0.02 1 610 995 341 ALA N N 122.955 0.1 1 611 996 342 GLN H H 7.138 0.02 1 612 996 342 GLN N N 113.759 0.1 1 613 997 343 VAL H H 6.749 0.02 1 614 997 343 VAL N N 115.835 0.1 1 615 998 344 ASN H H 8.751 0.02 1 616 998 344 ASN N N 125.261 0.1 1 617 999 345 LEU H H 10.234 0.02 1 618 999 345 LEU N N 128.954 0.1 1 619 1000 346 LYS H H 8.184 0.02 1 620 1000 346 LYS N N 118.261 0.1 1 621 1001 347 TYR H H 8.337 0.02 1 622 1001 347 TYR N N 113.006 0.1 1 623 1002 348 LEU H H 9.401 0.02 1 624 1002 348 LEU N N 123.404 0.1 1 625 1003 349 LEU H H 9.832 0.02 1 626 1003 349 LEU N N 127.635 0.1 1 627 1004 350 LYS H H 8.627 0.02 1 628 1004 350 LYS N N 121.882 0.1 1 629 1005 351 LEU H H 9.389 0.02 1 630 1005 351 LEU N N 128.187 0.1 1 631 1006 352 LYS H H 9.136 0.02 1 632 1006 352 LYS N N 122.322 0.1 1 633 1007 353 PHE H H 9.252 0.02 1 634 1007 353 PHE N N 127.817 0.1 1 635 1008 354 ASN H H 8.729 0.02 1 636 1008 354 ASN N N 122.517 0.1 1 637 1009 355 PHE H H 8.672 0.02 1 638 1009 355 PHE N N 124.697 0.1 1 639 1010 356 LYS H H 8.456 0.02 1 640 1010 356 LYS N N 122.838 0.1 1 641 1011 357 THR H H 8.256 0.02 1 642 1011 357 THR N N 114.490 0.1 1 643 1012 358 SER H H 8.244 0.02 1 644 1012 358 SER N N 117.807 0.1 1 645 1013 359 LEU H H 8.127 0.02 1 646 1013 359 LEU N N 124.219 0.1 1 647 1014 360 TRP H H 7.493 0.02 1 648 1014 360 TRP N N 125.248 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 1121 20 2 4 ASN N 1165 106 3 6 GLY N 1018 118 4 7 THR N 1036 39 5 9 SER N 1718 237 6 10 LYS N 1767 195 7 11 LEU N 1214 48 8 15 VAL N 2265 442 9 16 GLN N 3125 360 10 17 ASP N 2543 201 11 18 LEU N 3412 424 12 19 ILE N 2277 231 13 20 LYS N 2905 189 14 21 MET N 3584 101 15 22 ILE N 2602 451 16 23 PHE N 3660 533 17 24 ASP N 2929 234 18 25 VAL N 2430 174 19 26 GLU N 3333 277 20 27 SER N 3541 121 21 28 MET N 2518 553 22 29 LYS N 2633 200 23 30 LYS N 3037 344 24 31 ALA N 2738 174 25 32 MET N 3425 581 26 33 VAL N 2895 211 27 34 GLU N 3320 66 28 35 TYR N 3134 274 29 36 GLU N 2549 361 30 37 ILE N 2754 386 31 38 ASP N 2620 192 32 39 LEU N 3451 371 33 40 GLN N 3619 86 34 41 LYS N 2885 377 35 42 MET N 3307 184 36 44 LEU N 2224 166 37 46 LYS N 2950 63 38 47 LEU N 1496 439 39 48 SER N 1792 284 40 50 ARG N 3179 269 41 51 GLN N 3145 215 42 52 ILE N 3200 153 43 53 GLN N 3185 256 44 54 ALA N 2498 157 45 55 ALA N 3472 146 46 56 TYR N 3314 276 47 57 SER N 3387 453 48 58 ILE N 3237 327 49 59 LEU N 3141 227 50 60 SER N 2811 211 51 61 GLU N 3313 132 52 62 VAL N 2889 272 53 63 GLN N 2678 354 54 64 GLN N 2734 147 55 65 ALA N 2820 279 56 66 VAL N 2465 175 57 67 SER N 2776 164 58 68 GLN N 2904 121 59 69 GLY N 2436 111 60 70 SER N 1244 38 61 71 SER N 1384 98 62 72 ASP N 2036 103 63 73 SER N 3170 101 64 74 GLN N 2014 81 65 75 ILE N 2819 191 66 76 LEU N 2565 198 67 77 ASP N 2547 127 68 78 LEU N 2556 371 69 79 SER N 954 42 70 80 ASN N 3296 245 71 81 ARG N 3053 263 72 82 PHE N 1823 215 73 83 TYR N 2910 277 74 84 THR N 2720 104 75 85 LEU N 2562 194 76 86 ILE N 2521 145 77 88 HIS N 3041 307 78 89 ASP N 2614 355 79 90 PHE N 2550 144 80 91 GLY N 2121 112 81 92 MET N 2724 836 82 93 LYS N 2080 63 83 94 LYS N 2035 29 84 97 LEU N 2385 325 85 98 LEU N 1927 183 86 99 ASN N 2823 90 87 100 ASN N 2746 136 88 101 ALA N 2895 804 89 102 ASP N 2650 141 90 103 SER N 3057 231 91 104 VAL N 2115 64 92 105 GLN N 2949 110 93 106 ALA N 3199 223 94 107 LYS N 2670 285 95 108 ALA N 3354 413 96 109 GLU N 3286 433 97 110 MET N 3574 450 98 111 LEU N 1259 13 99 112 ASP N 3011 109 100 113 ASN N 2449 565 101 114 LEU N 1974 443 102 115 LEU N 2261 474 103 116 ASP N 2916 301 104 117 ILE N 2534 345 105 119 VAL N 2206 177 106 120 ALA N 1952 214 107 121 TYR N 2455 414 108 122 SER N 2764 220 109 123 LEU N 2778 194 110 124 LEU N 2810 61 111 125 ARG N 2869 246 112 126 GLY N 1296 43 113 127 GLY N 1115 20 114 128 SER N 1353 94 115 129 ASP N 1348 47 116 130 ASP N 1259 10 117 131 SER N 2342 298 118 132 SER N 1434 49 119 133 LYS N 2088 187 120 134 ASP N 2001 134 121 136 ILE N 2709 177 122 137 ASP N 3245 167 123 138 VAL N 3075 328 124 139 ASN N 3452 145 125 140 TYR N 3100 309 126 141 GLU N 3153 212 127 142 LYS N 3408 417 128 143 LEU N 2577 208 129 144 LYS N 3293 313 130 145 THR N 3036 220 131 146 ASP N 3195 471 132 148 LYS N 3111 279 133 149 VAL N 3261 252 134 150 VAL N 3146 491 135 151 ASP N 2793 291 136 152 ARG N 2820 387 137 153 ASP N 2671 42 138 154 SER N 2624 164 139 155 GLU N 2243 239 140 156 GLU N 1812 393 141 157 ALA N 3291 218 142 158 GLU N 2896 165 143 159 ILE N 2925 172 144 160 ILE N 2966 323 145 162 LYS N 3058 154 146 163 TYR N 1769 248 147 164 VAL N 3087 504 148 165 LYS N 1463 220 149 166 ASN N 3269 198 150 167 THR N 3185 423 151 168 HIS N 2213 350 152 174 ALA N 2995 171 153 175 TYR N 1857 139 154 176 ASP N 2975 279 155 178 GLU N 3130 258 156 179 VAL N 2880 247 157 180 ILE N 2872 742 158 181 ASP N 3413 315 159 182 ILE N 2437 58 160 183 PHE N 2794 495 161 184 LYS N 2849 320 162 185 ILE N 1947 158 163 186 GLU N 1872 445 164 188 GLU N 2589 390 165 190 GLU N 2435 796 166 192 GLN N 2309 140 167 193 ARG N 3145 133 168 194 TYR N 3186 438 169 197 PHE N 3039 551 170 198 LYS N 2517 246 171 199 GLN N 1699 139 172 200 LEU N 2206 297 173 201 HIS N 2198 233 174 202 ASN N 2219 49 175 203 ARG N 2992 46 176 204 ARG N 3051 259 177 205 LEU N 2160 528 178 206 LEU N 3091 421 179 207 TRP N 3098 133 180 208 HIS N 2575 413 181 210 SER N 3238 293 182 211 ARG N 2618 125 183 212 THR N 2883 351 184 213 THR N 2522 414 185 214 ASN N 1846 535 186 215 PHE N 3210 274 187 216 ALA N 3342 515 188 217 GLY N 2686 731 189 218 ILE N 2160 84 190 219 LEU N 1802 78 191 220 SER N 2472 286 192 221 GLN N 2846 363 193 222 GLY N 2953 487 194 223 LEU N 2719 403 195 224 ARG N 2148 90 196 225 ILE N 2525 338 197 226 ALA N 2505 245 198 229 GLU N 3243 173 199 230 ALA N 3105 393 200 234 GLY N 2450 390 201 235 TYR N 2172 117 202 236 MET N 2805 270 203 238 GLY N 2402 312 204 239 LYS N 2998 194 205 240 GLY N 3071 272 206 242 TYR N 1111 789 207 244 ALA N 2918 493 208 245 ASP N 1099 823 209 249 LYS N 3036 350 210 251 ALA N 2986 945 211 252 ASN N 2815 438 212 253 TYR N 2802 280 213 254 CYS N 2718 467 214 255 HIS N 3088 258 215 256 THR N 3582 343 216 257 SER N 2193 264 217 258 GLN N 2957 179 218 259 GLY N 1843 186 219 260 ASP N 3280 243 220 262 ILE N 2972 154 221 263 GLY N 3160 254 222 264 LEU N 3246 429 223 265 ILE N 3267 630 224 267 LEU N 3535 332 225 270 VAL N 2388 259 226 271 ALA N 2531 244 227 272 LEU N 3059 212 228 275 MET N 3181 236 229 276 TYR N 1730 498 230 277 GLU N 2754 376 231 278 LEU N 3539 656 232 279 LYS N 3258 705 233 280 HIS N 2609 217 234 281 ALA N 1406 77 235 282 SER N 3014 143 236 284 ILE N 1570 61 237 286 LYS N 2186 207 238 289 LYS N 3129 189 239 290 GLY N 161 109 240 291 LYS N 3342 139 241 292 HIS N 2908 514 242 293 SER N 3036 190 243 294 VAL N 2917 376 244 295 LYS N 3416 932 245 296 GLY N 3465 768 246 297 LEU N 2185 384 247 298 GLY N 2475 242 248 299 LYS N 2517 334 249 300 THR N 2235 338 250 301 THR N 3187 418 251 303 ASP N 3431 542 252 305 SER N 2943 200 253 306 ALA N 3522 245 254 307 ASN N 2506 102 255 308 ILE N 3271 180 256 309 SER N 3094 509 257 310 LEU N 2647 666 258 311 ASP N 3482 516 259 312 GLY N 1870 336 260 313 VAL N 2662 143 261 314 ASP N 2473 347 262 315 VAL N 2156 173 263 317 LEU N 947 36 264 318 GLY N 2138 173 265 319 THR N 2664 110 266 320 GLY N 2708 136 267 321 ILE N 2910 368 268 322 SER N 2880 280 269 324 GLY N 2397 255 270 325 VAL N 2399 145 271 326 ASN N 1702 358 272 327 ASP N 2794 927 273 328 THR N 2604 215 274 329 SER N 2356 234 275 330 LEU N 1921 140 276 331 LEU N 2791 244 277 332 TYR N 1972 239 278 334 GLU N 2506 228 279 336 ILE N 3164 369 280 337 VAL N 1992 281 281 338 TYR N 2830 384 282 339 ASP N 3340 218 283 340 ILE N 2317 118 284 341 ALA N 2732 447 285 342 GLN N 1972 486 286 343 VAL N 2564 204 287 344 ASN N 2807 536 288 346 LYS N 1517 288 289 350 LYS N 3365 257 290 351 LEU N 3294 378 291 352 LYS N 3547 464 292 353 PHE N 2666 205 293 354 ASN N 3350 260 294 355 PHE N 1323 65 295 356 LYS N 1951 283 296 357 THR N 954 21 297 359 LEU N 910 8 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 133.53 2.60 2 4 ASN N 70.20 3.30 3 6 GLY N 49.81 1.63 4 7 THR N 46.96 0.32 5 9 SER N 36.89 1.98 6 10 LYS N 29.11 0.96 7 11 LEU N 59.80 1.14 8 15 VAL N 23.43 1.24 9 16 GLN N 21.50 0.46 10 17 ASP N 24.00 1.24 11 18 LEU N 20.89 1.28 12 19 ILE N 13.31 1.65 13 20 LYS N 17.49 0.79 14 21 MET N 22.68 0.75 15 22 ILE N 30.49 3.48 16 23 PHE N 24.99 2.09 17 24 ASP N 26.47 0.40 18 25 VAL N 19.03 1.16 19 26 GLU N 23.39 1.61 20 27 SER N 18.47 1.41 21 28 MET N 19.84 1.52 22 29 LYS N 30.85 2.67 23 30 LYS N 22.06 0.82 24 31 ALA N 21.10 0.92 25 32 MET N 24.40 1.63 26 33 VAL N 21.19 0.91 27 34 GLU N 13.87 0.64 28 35 TYR N 24.60 1.31 29 36 GLU N 16.75 1.35 30 37 ILE N 22.98 0.65 31 39 LEU N 19.79 0.96 32 40 GLN N 21.73 0.27 33 41 LYS N 24.19 0.90 34 42 MET N 23.38 0.60 35 44 LEU N 26.97 1.38 36 46 LYS N 23.32 1.04 37 47 LEU N 15.34 0.78 38 48 SER N 15.14 1.10 39 50 ARG N 26.51 1.39 40 51 GLN N 20.28 0.74 41 52 ILE N 19.52 1.44 42 53 GLN N 17.93 0.60 43 54 ALA N 22.28 0.97 44 55 ALA N 16.67 0.63 45 56 TYR N 24.29 1.21 46 57 SER N 20.69 0.67 47 58 ILE N 19.84 0.94 48 59 LEU N 16.33 0.96 49 60 SER N 23.65 1.84 50 61 GLU N 17.65 0.89 51 62 VAL N 20.60 0.49 52 63 GLN N 26.20 1.03 53 64 GLN N 20.99 0.83 54 65 ALA N 9.47 1.68 55 66 VAL N 20.93 0.31 56 67 SER N 20.47 0.89 57 68 GLN N 24.97 2.31 58 69 GLY N 24.96 0.71 59 70 SER N 40.48 0.71 60 71 SER N 37.73 0.94 61 72 ASP N 22.56 0.77 62 73 SER N 23.70 0.32 63 74 GLN N 22.83 0.40 64 75 ILE N 22.65 1.00 65 76 LEU N 21.00 1.90 66 77 ASP N 22.31 0.92 67 78 LEU N 22.93 0.79 68 80 ASN N 19.20 0.66 69 81 ARG N 21.79 1.10 70 82 PHE N 23.82 1.04 71 83 TYR N 25.11 1.48 72 84 THR N 23.42 1.21 73 85 LEU N 21.97 1.05 74 86 ILE N 24.09 0.77 75 88 HIS N 23.75 3.00 76 89 ASP N 16.37 0.76 77 90 PHE N 32.64 1.80 78 91 GLY N 24.87 0.49 79 92 MET N 11.46 2.33 80 93 LYS N 22.70 0.51 81 94 LYS N 29.95 0.91 82 97 LEU N 24.75 1.48 83 99 ASN N 26.41 0.63 84 100 ASN N 22.83 0.64 85 101 ALA N 21.31 3.19 86 102 ASP N 23.88 0.68 87 103 SER N 20.69 0.76 88 104 VAL N 25.11 1.05 89 105 GLN N 20.56 0.92 90 106 ALA N 20.64 0.62 91 107 LYS N 20.35 0.37 92 108 ALA N 20.42 0.57 93 109 GLU N 20.73 1.59 94 110 MET N 19.13 0.76 95 112 ASP N 23.59 0.99 96 113 ASN N 21.19 1.31 97 114 LEU N 16.86 1.26 98 115 LEU N 19.95 2.19 99 116 ASP N 22.89 1.24 100 117 ILE N 19.94 0.72 101 119 VAL N 20.36 1.91 102 121 TYR N 18.25 0.78 103 122 SER N 20.41 2.27 104 123 LEU N 28.21 2.13 105 124 LEU N 28.61 2.91 106 125 ARG N 22.76 0.78 107 126 GLY N 34.12 0.75 108 127 GLY N 50.39 1.43 109 128 SER N 47.15 0.96 110 129 ASP N 42.73 2.21 111 130 ASP N 43.84 1.21 112 131 SER N 26.28 1.19 113 132 SER N 33.79 1.10 114 133 LYS N 25.17 0.53 115 134 ASP N 26.89 1.09 116 136 ILE N 21.97 0.75 117 137 ASP N 23.37 1.06 118 138 VAL N 20.27 0.46 119 139 ASN N 17.77 1.37 120 140 TYR N 17.41 0.98 121 141 GLU N 28.13 2.80 122 142 LYS N 23.99 1.25 123 143 LEU N 25.92 1.53 124 144 LYS N 22.53 1.21 125 145 THR N 25.82 1.62 126 146 ASP N 35.41 2.32 127 148 LYS N 20.91 0.86 128 149 VAL N 23.20 0.31 129 150 VAL N 18.54 1.67 130 151 ASP N 24.53 0.80 131 152 ARG N 20.33 1.56 132 153 ASP N 24.34 0.70 133 154 SER N 26.78 0.65 134 155 GLU N 23.44 1.09 135 156 GLU N 21.11 0.62 136 157 ALA N 21.92 1.54 137 158 GLU N 22.17 0.52 138 159 ILE N 22.41 0.90 139 160 ILE N 25.34 1.20 140 162 LYS N 21.08 0.48 141 163 TYR N 29.67 1.97 142 164 VAL N 18.60 2.12 143 165 LYS N 39.26 5.32 144 166 ASN N 22.18 2.10 145 167 THR N 22.33 1.06 146 168 HIS N 12.79 1.52 147 174 ALA N 22.70 0.72 148 175 TYR N 34.90 2.39 149 176 ASP N 22.01 1.65 150 178 GLU N 20.95 0.92 151 179 VAL N 23.00 1.22 152 180 ILE N 16.61 1.08 153 181 ASP N 24.61 0.67 154 182 ILE N 26.14 0.94 155 183 PHE N 21.20 2.29 156 184 LYS N 21.28 3.40 157 185 ILE N 46.78 3.09 158 186 GLU N 29.11 4.95 159 188 GLU N 22.20 3.46 160 190 GLU N 19.00 0.50 161 192 GLN N 19.61 1.22 162 193 ARG N 20.36 1.45 163 194 TYR N 14.97 0.72 164 197 PHE N 23.82 2.75 165 198 LYS N 24.75 3.90 166 199 GLN N 23.68 2.59 167 200 LEU N 20.81 0.48 168 201 HIS N 19.33 1.49 169 202 ASN N 26.11 0.76 170 203 ARG N 41.15 3.09 171 204 ARG N 26.43 1.11 172 205 LEU N 32.27 1.88 173 206 LEU N 19.43 1.38 174 207 TRP N 25.00 1.60 175 208 HIS N 17.52 2.53 176 210 SER N 25.39 1.75 177 211 ARG N 24.24 1.32 178 212 THR N 25.12 2.03 179 213 THR N 17.30 1.57 180 215 PHE N 21.94 1.13 181 216 ALA N 19.64 2.70 182 217 GLY N 22.39 2.36 183 218 ILE N 23.19 1.46 184 219 LEU N 27.81 2.20 185 220 SER N 20.30 2.11 186 221 GLN N 21.02 0.86 187 222 GLY N 24.32 3.40 188 223 LEU N 26.60 1.47 189 224 ARG N 29.46 1.28 190 225 ILE N 23.65 3.65 191 226 ALA N 24.68 0.30 192 229 GLU N 23.13 1.79 193 230 ALA N 20.17 0.70 194 234 GLY N 16.27 1.01 195 235 TYR N 37.42 2.39 196 236 MET N 20.84 1.57 197 238 GLY N 26.91 0.90 198 239 LYS N 24.90 1.73 199 240 GLY N 29.71 0.85 200 242 TYR N 16.81 5.39 201 244 ALA N 21.16 2.06 202 245 ASP N 21.52 7.18 203 249 LYS N 16.48 1.99 204 251 ALA N 14.09 1.29 205 252 ASN N 19.93 0.34 206 253 TYR N 20.39 1.55 207 254 CYS N 14.69 2.65 208 255 HIS N 24.92 1.17 209 256 THR N 21.52 0.90 210 257 SER N 13.44 0.96 211 258 GLN N 19.16 0.36 212 259 GLY N 19.55 0.89 213 260 ASP N 25.04 0.81 214 262 ILE N 20.29 0.23 215 263 GLY N 20.95 1.61 216 264 LEU N 20.15 1.42 217 265 ILE N 22.81 1.81 218 267 LEU N 20.19 1.47 219 270 VAL N 20.24 1.57 220 271 ALA N 23.24 1.78 221 272 LEU N 21.52 0.75 222 275 MET N 22.09 1.15 223 276 TYR N 21.93 4.05 224 277 GLU N 23.45 0.91 225 278 LEU N 19.86 2.44 226 279 LYS N 20.96 3.00 227 280 HIS N 24.61 1.20 228 281 ALA N 36.32 1.38 229 282 SER N 24.21 1.08 230 284 ILE N 36.63 1.33 231 286 LYS N 36.24 5.63 232 289 LYS N 22.14 0.43 233 290 GLY N 8.57 3.37 234 291 LYS N 22.09 1.16 235 292 HIS N 22.17 3.77 236 293 SER N 20.12 0.75 237 294 VAL N 20.38 1.53 238 295 LYS N 22.30 2.18 239 296 GLY N 24.31 6.36 240 297 LEU N 28.12 2.24 241 298 GLY N 22.53 0.90 242 299 LYS N 21.89 1.32 243 300 THR N 20.18 1.81 244 301 THR N 22.21 1.51 245 303 ASP N 23.87 1.57 246 305 SER N 20.65 1.34 247 306 ALA N 19.90 0.27 248 307 ASN N 24.38 0.69 249 308 ILE N 21.62 0.63 250 309 SER N 23.22 0.78 251 310 LEU N 23.95 1.13 252 311 ASP N 22.69 1.99 253 312 GLY N 24.71 0.74 254 313 VAL N 22.91 0.71 255 314 ASP N 24.73 2.89 256 315 VAL N 22.75 1.53 257 318 GLY N 22.42 1.35 258 319 THR N 26.89 0.74 259 320 GLY N 24.64 1.29 260 321 ILE N 22.02 1.86 261 322 SER N 21.90 1.11 262 324 GLY N 21.89 0.71 263 325 VAL N 22.45 0.93 264 326 ASN N 19.21 2.21 265 327 ASP N 21.28 0.60 266 328 THR N 29.37 0.64 267 329 SER N 22.40 1.14 268 330 LEU N 20.45 1.59 269 331 LEU N 19.85 0.60 270 332 TYR N 24.78 0.28 271 334 GLU N 22.84 0.66 272 336 ILE N 16.91 1.38 273 338 TYR N 24.22 3.08 274 339 ASP N 23.21 1.31 275 340 ILE N 21.71 1.67 276 341 ALA N 20.02 2.81 277 342 GLN N 24.78 1.18 278 343 VAL N 22.59 1.52 279 344 ASN N 21.17 1.26 280 346 LYS N 14.66 1.51 281 350 LYS N 23.36 0.76 282 351 LEU N 24.22 3.62 283 352 LYS N 25.00 1.53 284 353 PHE N 20.12 1.88 285 354 ASN N 25.20 1.52 286 355 PHE N 61.22 1.93 287 356 LYS N 31.90 0.52 288 357 THR N 65.32 2.54 289 359 LEU N 233.01 2.58 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 -0.478 0.008 4 ASN -0.015 0.026 6 GLY 0.180 0.039 7 THR 0.333 0.013 8 LYS 0.622 0.044 9 SER 0.551 0.042 10 LYS 0.522 0.064 11 LEU 0.304 0.019 15 VAL 0.499 0.080 16 GLN 1.147 0.136 17 ASP 0.459 0.079 18 LEU 1.196 0.118 19 ILE 0.734 0.079 20 LYS 0.908 0.110 21 MET 0.612 0.037 22 ILE 0.598 0.205 23 PHE 0.609 0.078 24 ASP 0.273 0.042 25 VAL 0.673 0.079 26 GLU 0.724 0.069 27 SER 0.721 0.076 28 MET 0.539 0.097 29 LYS 0.647 0.030 30 LYS 0.809 0.072 31 ALA 0.723 0.070 32 MET 0.720 0.094 33 VAL 0.659 0.098 34 GLU 0.879 0.073 35 TYR 0.894 0.096 36 GLU 0.848 0.153 37 ILE 0.494 0.065 38 ASP 0.256 0.086 39 LEU 0.737 0.098 40 GLN 0.680 0.060 41 LYS 0.663 0.091 42 MET 0.448 0.066 44 LEU 0.377 0.027 46 LYS 0.744 0.047 47 LEU 0.099 0.185 48 SER 0.392 0.092 49 LYS 0.782 0.139 50 ARG 0.941 0.117 51 GLN 0.695 0.054 52 ILE 0.731 0.081 53 GLN 0.726 0.088 54 ALA 0.845 0.075 55 ALA 0.730 0.063 56 TYR 0.421 0.097 57 SER 0.901 0.071 58 ILE 0.818 0.073 59 LEU 0.707 0.115 60 SER 0.678 0.092 61 GLU 0.837 0.093 62 VAL 0.440 0.060 63 GLN 0.734 0.056 64 GLN 0.570 0.058 65 ALA 0.830 0.080 66 VAL 0.776 0.070 67 SER 0.777 0.055 68 GLN 0.557 0.044 69 GLY 0.325 0.027 70 SER 0.197 0.015 71 SER 0.402 0.027 72 ASP 0.407 0.050 73 SER 0.698 0.033 74 GLN 0.521 0.050 75 ILE 0.641 0.056 76 LEU 0.656 0.062 77 ASP 0.640 0.052 78 LEU 0.618 0.088 79 SER 0.577 0.064 80 ASN 0.762 0.078 81 ARG 0.703 0.076 82 PHE 0.396 0.040 83 TYR 0.626 0.090 84 THR 0.511 0.058 85 LEU 0.591 0.061 88 HIS 1.024 0.214 89 ASP 0.601 0.101 90 PHE 0.063 0.048 91 GLY 0.326 0.026 92 MET 0.594 0.219 93 LYS 0.182 0.034 94 LYS 0.148 0.027 97 LEU 0.541 0.049 98 LEU 0.772 0.116 99 ASN 0.635 0.038 100 ASN 0.557 0.031 101 ALA 0.679 0.112 102 ASP 0.552 0.048 103 SER 0.683 0.047 104 VAL 0.461 0.018 105 GLN 0.724 0.047 106 ALA 0.635 0.057 107 LYS 1.000 0.112 108 ALA 0.749 0.071 109 GLU 0.729 0.072 110 MET 0.963 0.135 111 LEU 0.220 0.013 112 ASP 0.704 0.099 113 ASN 0.701 0.094 114 LEU 0.558 0.092 115 LEU 0.787 0.110 116 ASP 0.743 0.078 117 ILE 0.749 0.135 118 GLU 0.681 0.160 119 VAL 1.314 0.151 120 ALA 0.763 0.099 121 TYR 0.870 0.115 122 SER 0.450 0.058 123 LEU 0.682 0.082 124 LEU 0.722 0.067 125 ARG 0.673 0.045 126 GLY 0.558 0.027 127 GLY 0.387 0.015 128 SER 0.184 0.023 129 ASP 0.421 0.030 130 ASP 0.249 0.011 131 SER 0.344 0.050 132 SER 0.303 0.039 133 LYS 0.461 0.018 134 ASP 0.307 0.043 136 ILE 0.600 0.066 137 ASP 0.807 0.127 138 VAL 0.688 0.108 139 ASN 0.629 0.067 140 TYR 0.581 0.105 141 GLU 0.729 0.084 142 LYS 0.610 0.084 143 LEU 0.868 0.065 144 LYS 0.430 0.073 145 THR 0.809 0.082 146 ASP 0.471 0.131 147 ILE 0.693 0.099 148 LYS 0.643 0.077 149 VAL 0.710 0.067 150 VAL 0.761 0.102 151 ASP 0.920 0.086 152 ARG 0.375 0.061 153 ASP 0.658 0.033 154 SER 0.234 0.043 155 GLU 0.709 0.080 156 GLU 0.493 0.070 157 ALA 0.736 0.098 158 GLU 0.783 0.063 159 ILE 0.817 0.083 160 ILE 0.937 0.141 161 ARG 0.681 0.123 162 LYS 0.613 0.035 163 TYR 0.586 0.034 164 VAL 0.746 0.093 165 LYS 0.282 0.141 166 ASN 0.715 0.160 167 THR 0.852 0.116 168 HIS 0.899 0.265 174 ALA 0.644 0.045 175 TYR 0.337 0.039 176 ASP 0.742 0.070 178 GLU 0.664 0.061 179 VAL 0.638 0.076 180 ILE 0.539 0.102 181 ASP 0.690 0.060 182 ILE 0.344 0.061 183 PHE 0.772 0.131 184 LYS 0.897 0.117 185 ILE 0.137 0.137 186 GLU 1.090 0.388 187 ARG 0.524 0.276 188 GLU 0.557 0.164 189 GLY 0.322 0.210 190 GLU 0.594 0.118 191 CYS 0.915 0.240 192 GLN 0.674 0.108 193 ARG 0.654 0.077 194 TYR 0.730 0.114 195 LYS 0.423 0.121 197 PHE 0.727 0.113 198 LYS 0.660 0.102 199 GLN 0.244 0.082 200 LEU 0.447 0.045 201 HIS 0.820 0.100 202 ASN 0.845 0.100 203 ARG 0.684 0.068 204 ARG 0.731 0.083 205 LEU 0.909 0.147 206 LEU 1.033 0.188 207 TRP 0.668 0.076 208 HIS 0.459 0.082 210 SER 0.703 0.082 211 ARG 0.923 0.080 212 THR 0.758 0.141 213 THR 0.493 0.077 214 ASN 0.666 0.071 215 PHE 0.719 0.084 216 ALA 0.818 0.104 217 GLY 1.122 0.189 218 ILE 0.450 0.063 219 LEU 0.361 0.102 220 SER 1.022 0.166 221 GLN 0.729 0.072 222 GLY 0.905 0.172 223 LEU 0.833 0.125 224 ARG 0.199 0.054 225 ILE 0.737 0.136 226 ALA 0.558 0.078 229 GLU 0.676 0.067 230 ALA 0.765 0.067 234 GLY 0.710 0.130 235 TYR 0.534 0.034 236 MET 0.580 0.092 237 PHE 0.822 0.125 238 GLY 0.426 0.067 239 LYS 0.393 0.068 240 GLY 0.394 0.072 242 TYR 0.723 0.273 243 PHE 0.033 0.177 244 ALA 0.769 0.128 247 VAL 0.327 0.195 249 LYS 0.495 0.159 250 SER 0.833 0.135 251 ALA 0.426 0.115 252 ASN 0.709 0.085 253 TYR 0.845 0.119 254 CYS 0.907 0.094 255 HIS 0.582 0.070 256 THR 0.673 0.053 257 SER 0.811 0.127 258 GLN 0.692 0.076 259 GLY 0.480 0.131 260 ASP 0.549 0.034 262 ILE 0.722 0.043 263 GLY 0.638 0.081 264 LEU 0.912 0.175 265 ILE 0.804 0.103 267 LEU 0.870 0.117 268 GLY 0.744 0.135 269 GLU 0.932 0.238 270 VAL 0.568 0.130 271 ALA 0.433 0.124 272 LEU 0.798 0.054 273 GLY 0.444 0.089 274 ASN 0.418 0.113 275 MET 0.862 0.120 276 TYR 0.246 0.168 277 GLU 0.599 0.077 278 LEU 0.297 0.123 279 LYS 0.644 0.120 280 HIS 0.699 0.059 281 ALA 0.441 0.021 282 SER 0.447 0.086 284 ILE 0.136 0.038 286 LYS 0.091 0.101 287 LEU 0.706 0.138 289 LYS 0.696 0.046 290 GLY 0.223 0.212 291 LYS 0.730 0.063 292 HIS 0.755 0.160 294 VAL 0.750 0.139 295 LYS 0.833 0.101 297 LEU 0.503 0.132 298 GLY 1.103 0.160 299 LYS 0.744 0.095 301 THR 0.564 0.091 303 ASP 0.408 0.119 305 SER 0.634 0.042 306 ALA 0.700 0.073 307 ASN 0.648 0.036 308 ILE 0.717 0.040 309 SER 0.673 0.042 310 LEU 0.655 0.094 311 ASP 0.654 0.090 312 GLY 0.495 0.069 313 VAL 0.504 0.041 314 ASP 0.774 0.138 315 VAL 1.126 0.156 317 LEU 0.252 0.061 318 GLY 0.825 0.085 319 THR 0.597 0.055 320 GLY 0.734 0.086 321 ILE 0.771 0.101 322 SER 0.609 0.073 324 GLY 0.746 0.080 325 VAL 0.614 0.049 326 ASN 0.375 0.328 327 ASP 0.442 0.136 328 THR 0.344 0.029 329 SER 0.543 0.074 330 LEU 0.751 0.120 331 LEU 0.904 0.177 332 TYR 0.725 0.124 333 ASN 0.707 0.210 334 GLU 0.841 0.116 336 ILE 0.811 0.122 337 VAL 0.388 0.066 338 TYR 0.703 0.124 339 ASP 0.667 0.060 340 ILE 0.674 0.063 341 ALA 0.732 0.100 342 GLN 0.726 0.118 343 VAL 0.819 0.088 344 ASN 0.653 0.089 346 LYS 0.845 0.188 347 TYR 0.601 0.108 348 LEU 0.885 0.181 349 LEU 0.865 0.127 350 LYS 0.841 0.046 351 LEU 0.487 0.102 352 LYS 0.785 0.101 353 PHE 0.717 0.179 354 ASN 0.559 0.078 355 PHE 0.034 0.021 356 LYS 0.396 0.040 357 THR 0.240 0.025 358 SER 0.198 0.016 359 LEU -0.010 0.006 360 TRP -0.195 0.003 stop_ save_