data_50458 ####################### # 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 EB-47 ; _BMRB_accession_number 50458 _BMRB_flat_file_name bmr50458.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 EB-47' 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" 301 "15N chemical shifts" 301 "T1 relaxation values" 238 "T1rho relaxation values" 235 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50454 'human PARP-1 CAT domain HN, N, CA and CB assignments and backbone amide group 15N relaxation data' 50455 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to veliparib' 50456 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to olaparib' 50457 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to talazoparib' 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_EB-47_complex _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PARP-1_CAT_domain $entity_1 EB-47 $entity_UHB stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'The EB-47 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_UHB _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_UHB (2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide)" _BMRB_code UHB _PDB_code UHB _Molecular_mass 537.528 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic yes _Details ; 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide C24 H27 N9 O6 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C01 C01 C . 0 . ? C02 C02 C . 0 . ? C03 C03 C . 0 . ? C04 C04 C . 0 . ? C05 C05 C . 0 . ? C06 C06 C . 0 . ? C07 C07 C . 0 . ? C08 C08 C . 0 . ? N09 N09 N . 0 . ? O10 O10 O . 0 . ? N11 N11 N . 0 . ? C12 C12 C . 0 . ? O13 O13 O . 0 . ? C14 C14 C . 0 . ? N15 N15 N . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? N18 N18 N . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? O26 O26 O . 0 . ? O27 O27 O . 0 . ? O28 O28 O . 0 . ? O29 O29 O . 0 . ? N30 N30 N . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? C33 C33 C . 0 . ? N34 N34 N . 0 . ? N35 N35 N . 0 . ? C36 C36 C . 0 . ? N37 N37 N . 0 . ? C38 C38 C . 0 . ? N39 N39 N . 0 . ? H01 H01 H . 0 . ? H02 H02 H . 0 . ? H03 H03 H . 0 . ? H081 H081 H . 0 . ? H082 H082 H . 0 . ? HN09 HN09 H . 0 . ? H14 H14 H . 0 . ? H14A H14A H . 0 . ? H16 H16 H . 0 . ? H16A H16A H . 0 . ? H17 H17 H . 0 . ? H17A H17A H . 0 . ? H19 H19 H . 0 . ? H19A H19A H . 0 . ? H20 H20 H . 0 . ? H20A H20A H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H24 H24 H . 0 . ? H25 H25 H . 0 . ? HO28 HO28 H . 0 . ? HO29 HO29 H . 0 . ? H33 H33 H . 0 . ? H36 H36 H . 0 . ? HN39 HN39 H . 0 . ? HN3A HN3A H . 0 . ? HN11 HN11 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 C01 C02 ? ? SING C01 C06 ? ? SING C02 C03 ? ? DOUB C03 C04 ? ? SING C04 C05 ? ? SING C04 N11 ? ? DOUB C05 C06 ? ? SING C05 C08 ? ? SING C06 C07 ? ? SING C07 N09 ? ? DOUB C07 O10 ? ? SING C08 N09 ? ? SING N11 C12 ? ? DOUB C12 O13 ? ? SING C12 C14 ? ? SING C14 N15 ? ? SING N15 C16 ? ? SING N15 C20 ? ? SING C16 C17 ? ? SING C17 N18 ? ? SING N18 C19 ? ? SING N18 C21 ? ? SING C19 C20 ? ? SING C21 C22 ? ? DOUB C21 O27 ? ? SING C22 C23 ? ? SING C22 O26 ? ? SING C23 C24 ? ? SING C23 O28 ? ? SING C24 C25 ? ? SING C24 O29 ? ? SING C25 O26 ? ? SING C25 N30 ? ? SING N30 C32 ? ? SING N30 C33 ? ? DOUB C31 C32 ? ? SING C31 N34 ? ? SING C31 C38 ? ? SING C32 N37 ? ? DOUB C33 N34 ? ? SING N35 C36 ? ? DOUB N35 C38 ? ? DOUB C36 N37 ? ? SING C38 N39 ? ? SING C01 H01 ? ? SING C02 H02 ? ? SING C03 H03 ? ? SING C08 H081 ? ? SING C08 H082 ? ? SING N09 HN09 ? ? SING C14 H14 ? ? SING C14 H14A ? ? SING C16 H16 ? ? SING C16 H16A ? ? SING C17 H17 ? ? SING C17 H17A ? ? SING C19 H19 ? ? SING C19 H19A ? ? SING C20 H20 ? ? SING C20 H20A ? ? SING C22 H22 ? ? SING C23 H23 ? ? SING C24 H24 ? ? SING C25 H25 ? ? SING O28 HO28 ? ? SING O29 HO29 ? ? SING C33 H33 ? ? SING C36 H36 ? ? SING N39 HN39 ? ? SING N39 HN3A ? ? SING N11 HN11 ? ? 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_UHB 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 8.312 0.02 1 2 657 3 VAL N N 123.138 0.1 1 3 658 4 ASN H H 8.657 0.02 1 4 658 4 ASN N N 124.610 0.1 1 5 660 6 GLY H H 9.009 0.02 1 6 660 6 GLY N N 110.732 0.1 1 7 661 7 THR H H 7.976 0.02 1 8 661 7 THR N N 113.401 0.1 1 9 662 8 LYS H H 8.472 0.02 1 10 662 8 LYS N N 122.491 0.1 1 11 663 9 SER H H 8.670 0.02 1 12 663 9 SER N N 117.268 0.1 1 13 664 10 LYS H H 9.586 0.02 1 14 664 10 LYS N N 128.134 0.1 1 15 665 11 LEU H H 8.492 0.02 1 16 665 11 LEU N N 123.075 0.1 1 17 669 15 VAL H H 7.142 0.02 1 18 669 15 VAL N N 114.859 0.1 1 19 670 16 GLN H H 8.030 0.02 1 20 670 16 GLN N N 119.752 0.1 1 21 671 17 ASP H H 8.490 0.02 1 22 671 17 ASP N N 116.945 0.1 1 23 672 18 LEU H H 7.512 0.02 1 24 672 18 LEU N N 123.263 0.1 1 25 673 19 ILE H H 8.168 0.02 1 26 673 19 ILE N N 119.345 0.1 1 27 674 20 LYS H H 8.183 0.02 1 28 674 20 LYS N N 118.079 0.1 1 29 675 21 MET H H 7.550 0.02 1 30 675 21 MET N N 116.419 0.1 1 31 677 23 PHE H H 7.518 0.02 1 32 677 23 PHE N N 117.300 0.1 1 33 678 24 ASP H H 6.876 0.02 1 34 678 24 ASP N N 118.784 0.1 1 35 679 25 VAL H H 8.715 0.02 1 36 679 25 VAL N N 129.427 0.1 1 37 680 26 GLU H H 8.509 0.02 1 38 680 26 GLU N N 121.062 0.1 1 39 681 27 SER H H 7.951 0.02 1 40 681 27 SER N N 117.094 0.1 1 41 682 28 MET H H 7.513 0.02 1 42 682 28 MET N N 122.334 0.1 1 43 683 29 LYS H H 7.980 0.02 1 44 683 29 LYS N N 117.726 0.1 1 45 684 30 LYS H H 8.261 0.02 1 46 684 30 LYS N N 118.579 0.1 1 47 685 31 ALA H H 7.523 0.02 1 48 685 31 ALA N N 120.718 0.1 1 49 686 32 MET H H 7.441 0.02 1 50 686 32 MET N N 114.630 0.1 1 51 687 33 VAL H H 8.414 0.02 1 52 687 33 VAL N N 120.146 0.1 1 53 688 34 GLU H H 8.178 0.02 1 54 688 34 GLU N N 123.398 0.1 1 55 689 35 TYR H H 7.448 0.02 1 56 689 35 TYR N N 117.753 0.1 1 57 690 36 GLU H H 8.033 0.02 1 58 690 36 GLU N N 110.792 0.1 1 59 691 37 ILE H H 7.410 0.02 1 60 691 37 ILE N N 118.181 0.1 1 61 692 38 ASP H H 8.024 0.02 1 62 692 38 ASP N N 124.181 0.1 1 63 693 39 LEU H H 8.223 0.02 1 64 693 39 LEU N N 127.754 0.1 1 65 694 40 GLN H H 8.218 0.02 1 66 694 40 GLN N N 116.322 0.1 1 67 695 41 LYS H H 7.097 0.02 1 68 695 41 LYS N N 117.648 0.1 1 69 696 42 MET H H 8.471 0.02 1 70 696 42 MET N N 121.351 0.1 1 71 698 44 LEU H H 8.287 0.02 1 72 698 44 LEU N N 120.778 0.1 1 73 701 47 LEU H H 7.344 0.02 1 74 701 47 LEU N N 122.484 0.1 1 75 702 48 SER H H 8.059 0.02 1 76 702 48 SER N N 118.161 0.1 1 77 703 49 LYS H H 9.106 0.02 1 78 703 49 LYS N N 126.496 0.1 1 79 704 50 ARG H H 8.362 0.02 1 80 704 50 ARG N N 117.335 0.1 1 81 705 51 GLN H H 7.623 0.02 1 82 705 51 GLN N N 121.096 0.1 1 83 706 52 ILE H H 7.784 0.02 1 84 706 52 ILE N N 119.096 0.1 1 85 708 54 ALA H H 8.033 0.02 1 86 708 54 ALA N N 121.122 0.1 1 87 709 55 ALA H H 8.140 0.02 1 88 709 55 ALA N N 123.408 0.1 1 89 710 56 TYR H H 8.746 0.02 1 90 710 56 TYR N N 122.267 0.1 1 91 711 57 SER H H 8.085 0.02 1 92 711 57 SER N N 114.401 0.1 1 93 712 58 ILE H H 7.622 0.02 1 94 712 58 ILE N N 122.265 0.1 1 95 714 60 SER H H 8.361 0.02 1 96 714 60 SER N N 115.453 0.1 1 97 715 61 GLU H H 7.834 0.02 1 98 715 61 GLU N N 123.385 0.1 1 99 716 62 VAL H H 8.920 0.02 1 100 716 62 VAL N N 122.655 0.1 1 101 717 63 GLN H H 8.485 0.02 1 102 717 63 GLN N N 119.266 0.1 1 103 718 64 GLN H H 7.809 0.02 1 104 718 64 GLN N N 119.131 0.1 1 105 719 65 ALA H H 8.106 0.02 1 106 719 65 ALA N N 123.388 0.1 1 107 720 66 VAL H H 8.819 0.02 1 108 720 66 VAL N N 118.539 0.1 1 109 721 67 SER H H 8.085 0.02 1 110 721 67 SER N N 116.066 0.1 1 111 722 68 GLN H H 7.995 0.02 1 112 722 68 GLN N N 117.772 0.1 1 113 723 69 GLY H H 7.763 0.02 1 114 723 69 GLY N N 108.996 0.1 1 115 724 70 SER H H 8.273 0.02 1 116 724 70 SER N N 115.732 0.1 1 117 725 71 SER H H 8.601 0.02 1 118 725 71 SER N N 116.921 0.1 1 119 726 72 ASP H H 8.855 0.02 1 120 726 72 ASP N N 122.593 0.1 1 121 727 73 SER H H 8.535 0.02 1 122 727 73 SER N N 115.080 0.1 1 123 728 74 GLN H H 7.750 0.02 1 124 728 74 GLN N N 123.392 0.1 1 125 729 75 ILE H H 7.916 0.02 1 126 729 75 ILE N N 119.548 0.1 1 127 730 76 LEU H H 8.457 0.02 1 128 730 76 LEU N N 125.010 0.1 1 129 731 77 ASP H H 7.771 0.02 1 130 731 77 ASP N N 118.713 0.1 1 131 732 78 LEU H H 8.092 0.02 1 132 732 78 LEU N N 118.666 0.1 1 133 733 79 SER H H 8.373 0.02 1 134 733 79 SER N N 114.929 0.1 1 135 734 80 ASN H H 8.680 0.02 1 136 734 80 ASN N N 118.602 0.1 1 137 735 81 ARG H H 8.401 0.02 1 138 735 81 ARG N N 121.856 0.1 1 139 736 82 PHE H H 8.392 0.02 1 140 736 82 PHE N N 122.340 0.1 1 141 737 83 TYR H H 8.186 0.02 1 142 737 83 TYR N N 115.633 0.1 1 143 738 84 THR H H 7.814 0.02 1 144 738 84 THR N N 115.478 0.1 1 145 739 85 LEU H H 7.252 0.02 1 146 739 85 LEU N N 122.324 0.1 1 147 740 86 ILE H H 7.691 0.02 1 148 740 86 ILE N N 116.775 0.1 1 149 743 89 ASP H H 8.667 0.02 1 150 743 89 ASP N N 121.485 0.1 1 151 744 90 PHE H H 8.530 0.02 1 152 744 90 PHE N N 122.841 0.1 1 153 745 91 GLY H H 8.723 0.02 1 154 745 91 GLY N N 111.078 0.1 1 155 747 93 LYS H H 7.835 0.02 1 156 747 93 LYS N N 120.697 0.1 1 157 748 94 LYS H H 8.190 0.02 1 158 748 94 LYS N N 122.085 0.1 1 159 751 97 LEU H H 8.419 0.02 1 160 751 97 LEU N N 124.285 0.1 1 161 752 98 LEU H H 7.860 0.02 1 162 752 98 LEU N N 124.100 0.1 1 163 753 99 ASN H H 7.401 0.02 1 164 753 99 ASN N N 113.870 0.1 1 165 754 100 ASN H H 7.452 0.02 1 166 754 100 ASN N N 112.201 0.1 1 167 755 101 ALA H H 9.046 0.02 1 168 755 101 ALA N N 123.920 0.1 1 169 756 102 ASP H H 8.411 0.02 1 170 756 102 ASP N N 118.415 0.1 1 171 757 103 SER H H 8.435 0.02 1 172 757 103 SER N N 117.740 0.1 1 173 758 104 VAL H H 7.480 0.02 1 174 758 104 VAL N N 121.984 0.1 1 175 759 105 GLN H H 8.114 0.02 1 176 759 105 GLN N N 118.634 0.1 1 177 760 106 ALA H H 7.979 0.02 1 178 760 106 ALA N N 120.436 0.1 1 179 761 107 LYS H H 7.992 0.02 1 180 761 107 LYS N N 117.258 0.1 1 181 762 108 ALA H H 8.520 0.02 1 182 762 108 ALA N N 124.906 0.1 1 183 763 109 GLU H H 7.810 0.02 1 184 763 109 GLU N N 116.529 0.1 1 185 764 110 MET H H 7.450 0.02 1 186 764 110 MET N N 119.660 0.1 1 187 765 111 LEU H H 8.227 0.02 1 188 765 111 LEU N N 120.550 0.1 1 189 766 112 ASP H H 8.609 0.02 1 190 766 112 ASP N N 119.626 0.1 1 191 767 113 ASN H H 7.776 0.02 1 192 767 113 ASN N N 116.868 0.1 1 193 768 114 LEU H H 8.901 0.02 1 194 768 114 LEU N N 121.313 0.1 1 195 769 115 LEU H H 8.583 0.02 1 196 769 115 LEU N N 119.633 0.1 1 197 770 116 ASP H H 7.004 0.02 1 198 770 116 ASP N N 118.485 0.1 1 199 772 118 GLU H H 8.742 0.02 1 200 772 118 GLU N N 121.497 0.1 1 201 773 119 VAL H H 7.576 0.02 1 202 773 119 VAL N N 119.292 0.1 1 203 774 120 ALA H H 7.803 0.02 1 204 774 120 ALA N N 123.228 0.1 1 205 775 121 TYR H H 9.485 0.02 1 206 775 121 TYR N N 118.981 0.1 1 207 776 122 SER H H 8.976 0.02 1 208 776 122 SER N N 115.180 0.1 1 209 777 123 LEU H H 8.007 0.02 1 210 777 123 LEU N N 123.266 0.1 1 211 778 124 LEU H H 7.899 0.02 1 212 778 124 LEU N N 120.209 0.1 1 213 779 125 ARG H H 7.848 0.02 1 214 779 125 ARG N N 117.191 0.1 1 215 780 126 GLY H H 7.729 0.02 1 216 780 126 GLY N N 108.112 0.1 1 217 781 127 GLY H H 8.011 0.02 1 218 781 127 GLY N N 107.693 0.1 1 219 782 128 SER H H 8.284 0.02 1 220 782 128 SER N N 115.147 0.1 1 221 783 129 ASP H H 8.469 0.02 1 222 783 129 ASP N N 123.087 0.1 1 223 784 130 ASP H H 8.193 0.02 1 224 784 130 ASP N N 120.664 0.1 1 225 785 131 SER H H 8.613 0.02 1 226 785 131 SER N N 119.896 0.1 1 227 786 132 SER H H 8.708 0.02 1 228 786 132 SER N N 117.384 0.1 1 229 787 133 LYS H H 7.452 0.02 1 230 787 133 LYS N N 122.283 0.1 1 231 788 134 ASP H H 9.005 0.02 1 232 788 134 ASP N N 125.644 0.1 1 233 790 136 ILE H H 8.958 0.02 1 234 790 136 ILE N N 117.863 0.1 1 235 791 137 ASP H H 7.330 0.02 1 236 791 137 ASP N N 121.202 0.1 1 237 792 138 VAL H H 7.801 0.02 1 238 792 138 VAL N N 121.122 0.1 1 239 793 139 ASN H H 8.045 0.02 1 240 793 139 ASN N N 118.812 0.1 1 241 794 140 TYR H H 8.582 0.02 1 242 794 140 TYR N N 119.963 0.1 1 243 795 141 GLU H H 8.201 0.02 1 244 795 141 GLU N N 120.110 0.1 1 245 796 142 LYS H H 7.601 0.02 1 246 796 142 LYS N N 117.241 0.1 1 247 797 143 LEU H H 7.469 0.02 1 248 797 143 LEU N N 113.734 0.1 1 249 798 144 LYS H H 7.542 0.02 1 250 798 144 LYS N N 114.477 0.1 1 251 799 145 THR H H 8.386 0.02 1 252 799 145 THR N N 114.530 0.1 1 253 800 146 ASP H H 8.250 0.02 1 254 800 146 ASP N N 127.929 0.1 1 255 801 147 ILE H H 8.075 0.02 1 256 801 147 ILE N N 126.084 0.1 1 257 802 148 LYS H H 8.788 0.02 1 258 802 148 LYS N N 125.810 0.1 1 259 803 149 VAL H H 9.204 0.02 1 260 803 149 VAL N N 123.493 0.1 1 261 804 150 VAL H H 8.640 0.02 1 262 804 150 VAL N N 131.047 0.1 1 263 805 151 ASP H H 8.810 0.02 1 264 805 151 ASP N N 128.334 0.1 1 265 806 152 ARG H H 8.819 0.02 1 266 806 152 ARG N N 126.974 0.1 1 267 807 153 ASP H H 8.513 0.02 1 268 807 153 ASP N N 117.514 0.1 1 269 808 154 SER H H 7.660 0.02 1 270 808 154 SER N N 115.294 0.1 1 271 809 155 GLU H H 9.030 0.02 1 272 809 155 GLU N N 123.603 0.1 1 273 810 156 GLU H H 8.665 0.02 1 274 810 156 GLU N N 118.039 0.1 1 275 811 157 ALA H H 7.417 0.02 1 276 811 157 ALA N N 119.567 0.1 1 277 812 158 GLU H H 7.760 0.02 1 278 812 158 GLU N N 118.303 0.1 1 279 813 159 ILE H H 8.051 0.02 1 280 813 159 ILE N N 120.402 0.1 1 281 814 160 ILE H H 7.733 0.02 1 282 814 160 ILE N N 119.896 0.1 1 283 815 161 ARG H H 8.850 0.02 1 284 815 161 ARG N N 118.263 0.1 1 285 816 162 LYS H H 8.187 0.02 1 286 816 162 LYS N N 121.742 0.1 1 287 817 163 TYR H H 8.430 0.02 1 288 817 163 TYR N N 122.353 0.1 1 289 818 164 VAL H H 8.395 0.02 1 290 818 164 VAL N N 119.543 0.1 1 291 819 165 LYS H H 8.151 0.02 1 292 819 165 LYS N N 117.246 0.1 1 293 820 166 ASN H H 9.236 0.02 1 294 820 166 ASN N N 115.398 0.1 1 295 821 167 THR H H 7.440 0.02 1 296 821 167 THR N N 105.897 0.1 1 297 822 168 HIS H H 7.062 0.02 1 298 822 168 HIS N N 120.206 0.1 1 299 828 174 ALA H H 8.525 0.02 1 300 828 174 ALA N N 122.487 0.1 1 301 829 175 TYR H H 6.949 0.02 1 302 829 175 TYR N N 111.437 0.1 1 303 830 176 ASP H H 8.228 0.02 1 304 830 176 ASP N N 119.225 0.1 1 305 832 178 GLU H H 8.655 0.02 1 306 832 178 GLU N N 122.154 0.1 1 307 833 179 VAL H H 9.159 0.02 1 308 833 179 VAL N N 125.987 0.1 1 309 834 180 ILE H H 8.963 0.02 1 310 834 180 ILE N N 129.375 0.1 1 311 835 181 ASP H H 7.252 0.02 1 312 835 181 ASP N N 114.531 0.1 1 313 836 182 ILE H H 8.623 0.02 1 314 836 182 ILE N N 119.497 0.1 1 315 837 183 PHE H H 9.412 0.02 1 316 837 183 PHE N N 123.150 0.1 1 317 838 184 LYS H H 9.639 0.02 1 318 838 184 LYS N N 126.521 0.1 1 319 839 185 ILE H H 7.867 0.02 1 320 839 185 ILE N N 120.161 0.1 1 321 840 186 GLU H H 8.126 0.02 1 322 840 186 GLU N N 119.690 0.1 1 323 841 187 ARG H H 9.775 0.02 1 324 841 187 ARG N N 131.445 0.1 1 325 842 188 GLU H H 8.832 0.02 1 326 842 188 GLU N N 127.843 0.1 1 327 843 189 GLY H H 9.179 0.02 1 328 843 189 GLY N N 114.838 0.1 1 329 844 190 GLU H H 7.774 0.02 1 330 844 190 GLU N N 124.520 0.1 1 331 845 191 CYS H H 9.129 0.02 1 332 845 191 CYS N N 118.269 0.1 1 333 846 192 GLN H H 8.467 0.02 1 334 846 192 GLN N N 119.412 0.1 1 335 847 193 ARG H H 7.570 0.02 1 336 847 193 ARG N N 119.988 0.1 1 337 848 194 TYR H H 8.200 0.02 1 338 848 194 TYR N N 118.524 0.1 1 339 849 195 LYS H H 7.247 0.02 1 340 849 195 LYS N N 118.004 0.1 1 341 851 197 PHE H H 8.142 0.02 1 342 851 197 PHE N N 115.609 0.1 1 343 852 198 LYS H H 7.359 0.02 1 344 852 198 LYS N N 119.817 0.1 1 345 853 199 GLN H H 6.999 0.02 1 346 853 199 GLN N N 110.728 0.1 1 347 854 200 LEU H H 7.607 0.02 1 348 854 200 LEU N N 124.103 0.1 1 349 855 201 HIS H H 7.787 0.02 1 350 855 201 HIS N N 118.386 0.1 1 351 856 202 ASN H H 8.659 0.02 1 352 856 202 ASN N N 112.800 0.1 1 353 857 203 ARG H H 8.006 0.02 1 354 857 203 ARG N N 118.798 0.1 1 355 858 204 ARG H H 8.427 0.02 1 356 858 204 ARG N N 122.478 0.1 1 357 859 205 LEU H H 8.116 0.02 1 358 859 205 LEU N N 125.304 0.1 1 359 860 206 LEU H H 8.800 0.02 1 360 860 206 LEU N N 126.503 0.1 1 361 865 211 ARG H H 7.813 0.02 1 362 865 211 ARG N N 120.424 0.1 1 363 866 212 THR H H 9.357 0.02 1 364 866 212 THR N N 118.919 0.1 1 365 867 213 THR H H 7.539 0.02 1 366 867 213 THR N N 106.929 0.1 1 367 868 214 ASN H H 8.030 0.02 1 368 868 214 ASN N N 117.494 0.1 1 369 869 215 PHE H H 7.851 0.02 1 370 869 215 PHE N N 118.506 0.1 1 371 870 216 ALA H H 9.392 0.02 1 372 870 216 ALA N N 125.646 0.1 1 373 871 217 GLY H H 8.973 0.02 1 374 871 217 GLY N N 109.570 0.1 1 375 876 222 GLY H H 7.890 0.02 1 376 876 222 GLY N N 113.606 0.1 1 377 877 223 LEU H H 8.711 0.02 1 378 877 223 LEU N N 117.842 0.1 1 379 880 226 ALA H H 8.461 0.02 1 380 880 226 ALA N N 131.306 0.1 1 381 883 229 GLU H H 9.383 0.02 1 382 883 229 GLU N N 113.918 0.1 1 383 884 230 ALA H H 7.167 0.02 1 384 884 230 ALA N N 119.459 0.1 1 385 888 234 GLY H H 8.178 0.02 1 386 888 234 GLY N N 108.295 0.1 1 387 889 235 TYR H H 7.550 0.02 1 388 889 235 TYR N N 115.990 0.1 1 389 892 238 GLY H H 7.836 0.02 1 390 892 238 GLY N N 104.595 0.1 1 391 893 239 LYS H H 8.964 0.02 1 392 893 239 LYS N N 121.202 0.1 1 393 894 240 GLY H H 6.949 0.02 1 394 894 240 GLY N N 111.102 0.1 1 395 897 243 PHE H H 10.632 0.02 1 396 897 243 PHE N N 117.578 0.1 1 397 899 245 ASP H H 9.095 0.02 1 398 899 245 ASP N N 116.232 0.1 1 399 901 247 VAL H H 8.355 0.02 1 400 901 247 VAL N N 126.665 0.1 1 401 902 248 SER H H 7.104 0.02 1 402 902 248 SER N N 113.266 0.1 1 403 903 249 LYS H H 6.836 0.02 1 404 903 249 LYS N N 119.385 0.1 1 405 904 250 SER H H 6.647 0.02 1 406 904 250 SER N N 114.140 0.1 1 407 905 251 ALA H H 9.115 0.02 1 408 905 251 ALA N N 123.950 0.1 1 409 906 252 ASN H H 7.242 0.02 1 410 906 252 ASN N N 116.649 0.1 1 411 908 254 CYS H H 7.377 0.02 1 412 908 254 CYS N N 117.100 0.1 1 413 909 255 HIS H H 7.595 0.02 1 414 909 255 HIS N N 114.110 0.1 1 415 910 256 THR H H 7.266 0.02 1 416 910 256 THR N N 107.882 0.1 1 417 911 257 SER H H 7.990 0.02 1 418 911 257 SER N N 113.174 0.1 1 419 912 258 GLN H H 8.386 0.02 1 420 912 258 GLN N N 119.172 0.1 1 421 913 259 GLY H H 8.067 0.02 1 422 913 259 GLY N N 104.308 0.1 1 423 914 260 ASP H H 7.231 0.02 1 424 914 260 ASP N N 119.406 0.1 1 425 916 262 ILE H H 7.769 0.02 1 426 916 262 ILE N N 122.004 0.1 1 427 917 263 GLY H H 9.104 0.02 1 428 917 263 GLY N N 113.542 0.1 1 429 918 264 LEU H H 9.578 0.02 1 430 918 264 LEU N N 120.703 0.1 1 431 919 265 ILE H H 8.352 0.02 1 432 919 265 ILE N N 115.826 0.1 1 433 922 268 GLY H H 9.552 0.02 1 434 922 268 GLY N N 109.941 0.1 1 435 923 269 GLU H H 8.876 0.02 1 436 923 269 GLU N N 126.146 0.1 1 437 924 270 VAL H H 8.777 0.02 1 438 924 270 VAL N N 127.323 0.1 1 439 925 271 ALA H H 8.217 0.02 1 440 925 271 ALA N N 130.506 0.1 1 441 926 272 LEU H H 7.689 0.02 1 442 926 272 LEU N N 123.478 0.1 1 443 927 273 GLY H H 7.326 0.02 1 444 927 273 GLY N N 104.632 0.1 1 445 928 274 ASN H H 11.663 0.02 1 446 928 274 ASN N N 128.269 0.1 1 447 929 275 MET H H 8.926 0.02 1 448 929 275 MET N N 125.693 0.1 1 449 930 276 TYR H H 9.759 0.02 1 450 930 276 TYR N N 128.609 0.1 1 451 931 277 GLU H H 8.743 0.02 1 452 931 277 GLU N N 128.502 0.1 1 453 932 278 LEU H H 8.672 0.02 1 454 932 278 LEU N N 124.742 0.1 1 455 933 279 LYS H H 8.602 0.02 1 456 933 279 LYS N N 117.671 0.1 1 457 934 280 HIS H H 7.238 0.02 1 458 934 280 HIS N N 113.068 0.1 1 459 935 281 ALA H H 8.486 0.02 1 460 935 281 ALA N N 122.001 0.1 1 461 936 282 SER H H 6.941 0.02 1 462 936 282 SER N N 116.242 0.1 1 463 938 284 ILE H H 7.015 0.02 1 464 938 284 ILE N N 127.593 0.1 1 465 939 285 SER H H 8.846 0.02 1 466 939 285 SER N N 119.728 0.1 1 467 940 286 LYS H H 7.446 0.02 1 468 940 286 LYS N N 120.671 0.1 1 469 941 287 LEU H H 8.512 0.02 1 470 941 287 LEU N N 125.183 0.1 1 471 943 289 LYS H H 8.204 0.02 1 472 943 289 LYS N N 121.905 0.1 1 473 944 290 GLY H H 8.805 0.02 1 474 944 290 GLY N N 113.642 0.1 1 475 945 291 LYS H H 7.501 0.02 1 476 945 291 LYS N N 116.268 0.1 1 477 946 292 HIS H H 9.607 0.02 1 478 946 292 HIS N N 117.703 0.1 1 479 947 293 SER H H 8.257 0.02 1 480 947 293 SER N N 113.839 0.1 1 481 948 294 VAL H H 9.341 0.02 1 482 948 294 VAL N N 120.777 0.1 1 483 949 295 LYS H H 8.152 0.02 1 484 949 295 LYS N N 125.685 0.1 1 485 950 296 GLY H H 9.453 0.02 1 486 950 296 GLY N N 115.883 0.1 1 487 951 297 LEU H H 8.532 0.02 1 488 951 297 LEU N N 125.044 0.1 1 489 952 298 GLY H H 9.051 0.02 1 490 952 298 GLY N N 109.280 0.1 1 491 953 299 LYS H H 7.789 0.02 1 492 953 299 LYS N N 121.142 0.1 1 493 954 300 THR H H 7.746 0.02 1 494 954 300 THR N N 116.742 0.1 1 495 955 301 THR H H 9.272 0.02 1 496 955 301 THR N N 121.132 0.1 1 497 957 303 ASP H H 8.591 0.02 1 498 957 303 ASP N N 126.203 0.1 1 499 959 305 SER H H 8.528 0.02 1 500 959 305 SER N N 115.337 0.1 1 501 960 306 ALA H H 7.601 0.02 1 502 960 306 ALA N N 123.599 0.1 1 503 961 307 ASN H H 7.131 0.02 1 504 961 307 ASN N N 116.664 0.1 1 505 962 308 ILE H H 7.847 0.02 1 506 962 308 ILE N N 116.861 0.1 1 507 963 309 SER H H 8.253 0.02 1 508 963 309 SER N N 115.797 0.1 1 509 964 310 LEU H H 9.245 0.02 1 510 964 310 LEU N N 128.781 0.1 1 511 965 311 ASP H H 9.376 0.02 1 512 965 311 ASP N N 128.083 0.1 1 513 966 312 GLY H H 8.103 0.02 1 514 966 312 GLY N N 102.492 0.1 1 515 967 313 VAL H H 7.523 0.02 1 516 967 313 VAL N N 121.760 0.1 1 517 968 314 ASP H H 8.366 0.02 1 518 968 314 ASP N N 126.669 0.1 1 519 969 315 VAL H H 9.127 0.02 1 520 969 315 VAL N N 123.614 0.1 1 521 971 317 LEU H H 6.881 0.02 1 522 971 317 LEU N N 111.460 0.1 1 523 972 318 GLY H H 8.702 0.02 1 524 972 318 GLY N N 106.384 0.1 1 525 974 320 GLY H H 8.378 0.02 1 526 974 320 GLY N N 108.473 0.1 1 527 975 321 ILE H H 9.347 0.02 1 528 975 321 ILE N N 122.689 0.1 1 529 976 322 SER H H 8.520 0.02 1 530 976 322 SER N N 115.218 0.1 1 531 977 323 SER H H 8.841 0.02 1 532 977 323 SER N N 122.545 0.1 1 533 978 324 GLY H H 8.463 0.02 1 534 978 324 GLY N N 110.465 0.1 1 535 979 325 VAL H H 7.763 0.02 1 536 979 325 VAL N N 121.581 0.1 1 537 981 327 ASP H H 8.960 0.02 1 538 981 327 ASP N N 119.597 0.1 1 539 982 328 THR H H 6.982 0.02 1 540 982 328 THR N N 109.513 0.1 1 541 983 329 SER H H 8.512 0.02 1 542 983 329 SER N N 120.598 0.1 1 543 984 330 LEU H H 8.212 0.02 1 544 984 330 LEU N N 124.970 0.1 1 545 985 331 LEU H H 8.881 0.02 1 546 985 331 LEU N N 123.660 0.1 1 547 986 332 TYR H H 7.291 0.02 1 548 986 332 TYR N N 114.317 0.1 1 549 987 333 ASN H H 10.476 0.02 1 550 987 333 ASN N N 119.239 0.1 1 551 988 334 GLU H H 8.535 0.02 1 552 988 334 GLU N N 119.026 0.1 1 553 990 336 ILE H H 9.213 0.02 1 554 990 336 ILE N N 122.421 0.1 1 555 991 337 VAL H H 7.876 0.02 1 556 991 337 VAL N N 113.270 0.1 1 557 992 338 TYR H H 8.971 0.02 1 558 992 338 TYR N N 117.970 0.1 1 559 993 339 ASP H H 6.822 0.02 1 560 993 339 ASP N N 119.786 0.1 1 561 994 340 ILE H H 8.447 0.02 1 562 994 340 ILE N N 121.129 0.1 1 563 995 341 ALA H H 9.161 0.02 1 564 995 341 ALA N N 123.097 0.1 1 565 996 342 GLN H H 7.133 0.02 1 566 996 342 GLN N N 113.577 0.1 1 567 997 343 VAL H H 6.722 0.02 1 568 997 343 VAL N N 115.569 0.1 1 569 998 344 ASN H H 8.733 0.02 1 570 998 344 ASN N N 125.314 0.1 1 571 999 345 LEU H H 10.156 0.02 1 572 999 345 LEU N N 128.840 0.1 1 573 1000 346 LYS H H 8.168 0.02 1 574 1000 346 LYS N N 118.056 0.1 1 575 1001 347 TYR H H 8.348 0.02 1 576 1001 347 TYR N N 113.100 0.1 1 577 1002 348 LEU H H 9.415 0.02 1 578 1002 348 LEU N N 123.678 0.1 1 579 1003 349 LEU H H 9.811 0.02 1 580 1003 349 LEU N N 127.720 0.1 1 581 1004 350 LYS H H 8.575 0.02 1 582 1004 350 LYS N N 121.748 0.1 1 583 1005 351 LEU H H 9.307 0.02 1 584 1005 351 LEU N N 127.900 0.1 1 585 1006 352 LYS H H 9.174 0.02 1 586 1006 352 LYS N N 122.468 0.1 1 587 1007 353 PHE H H 9.264 0.02 1 588 1007 353 PHE N N 127.903 0.1 1 589 1008 354 ASN H H 8.710 0.02 1 590 1008 354 ASN N N 122.552 0.1 1 591 1009 355 PHE H H 8.698 0.02 1 592 1009 355 PHE N N 124.863 0.1 1 593 1010 356 LYS H H 8.448 0.02 1 594 1010 356 LYS N N 122.820 0.1 1 595 1011 357 THR H H 8.262 0.02 1 596 1011 357 THR N N 114.479 0.1 1 597 1012 358 SER H H 8.240 0.02 1 598 1012 358 SER N N 117.779 0.1 1 599 1013 359 LEU H H 8.127 0.02 1 600 1013 359 LEU N N 124.193 0.1 1 601 1014 360 TRP H H 7.492 0.02 1 602 1014 360 TRP N N 125.244 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 1112 46 2 4 ASN N 1257 39 3 6 GLY N 984 142 4 7 THR N 1057 24 5 8 LYS N 1500 89 6 9 SER N 1501 131 7 10 LYS N 1169 172 8 11 LEU N 1403 99 9 15 VAL N 2187 277 10 17 ASP N 2838 326 11 18 LEU N 3115 394 12 19 ILE N 2497 307 13 20 LYS N 2152 894 14 21 MET N 3027 178 15 23 PHE N 3123 893 16 24 ASP N 2732 332 17 25 VAL N 2140 231 18 26 GLU N 2649 367 19 27 SER N 3284 662 20 28 MET N 1485 114 21 29 LYS N 2754 89 22 30 LYS N 3005 150 23 31 ALA N 2658 219 24 32 MET N 2099 691 25 33 VAL N 1736 796 26 34 GLU N 3090 224 27 35 TYR N 2173 329 28 39 LEU N 3357 270 29 40 GLN N 3337 314 30 41 LYS N 3275 470 31 42 MET N 2926 295 32 44 LEU N 2404 120 33 48 SER N 2019 263 34 50 ARG N 2489 626 35 51 GLN N 2381 351 36 52 ILE N 2823 219 37 54 ALA N 3028 506 38 55 ALA N 3303 169 39 56 TYR N 1458 370 40 60 SER N 2838 709 41 61 GLU N 2327 288 42 62 VAL N 2475 623 43 63 GLN N 2335 156 44 64 GLN N 2550 68 45 65 ALA N 2736 199 46 66 VAL N 2789 214 47 67 SER N 2753 271 48 68 GLN N 2845 154 49 69 GLY N 1986 84 50 70 SER N 1462 35 51 71 SER N 1509 47 52 72 ASP N 1952 112 53 73 SER N 3034 241 54 74 GLN N 2007 50 55 75 ILE N 2320 370 56 76 LEU N 3216 265 57 77 ASP N 2817 135 58 78 LEU N 3121 284 59 79 SER N 2790 823 60 80 ASN N 3192 163 61 81 ARG N 2164 273 62 82 PHE N 2734 184 63 83 TYR N 3163 240 64 84 THR N 3146 295 65 86 ILE N 2764 316 66 89 ASP N 2420 273 67 90 PHE N 1834 121 68 91 GLY N 1919 37 69 93 LYS N 2097 72 70 94 LYS N 2170 119 71 97 LEU N 2784 138 72 99 ASN N 2293 159 73 100 ASN N 2650 128 74 102 ASP N 2414 262 75 104 VAL N 1643 71 76 106 ALA N 2678 400 77 107 LYS N 3085 469 78 109 GLU N 2883 651 79 110 MET N 2226 249 80 111 LEU N 1425 50 81 112 ASP N 2487 249 82 113 ASN N 2751 250 83 115 LEU N 2561 210 84 118 GLU N 1775 563 85 120 ALA N 2904 309 86 122 SER N 1009 126 87 123 LEU N 1106 43 88 124 LEU N 1854 502 89 125 ARG N 2249 157 90 126 GLY N 1719 191 91 127 GLY N 1078 50 92 128 SER N 1299 62 93 129 ASP N 1218 103 94 130 ASP N 1298 25 95 131 SER N 1632 341 96 132 SER N 1551 59 97 133 LYS N 1772 85 98 134 ASP N 2778 210 99 136 ILE N 2745 573 100 137 ASP N 2984 392 101 138 VAL N 2846 275 102 139 ASN N 3328 289 103 140 TYR N 2692 496 104 143 LEU N 1367 344 105 144 LYS N 2983 503 106 145 THR N 2795 334 107 147 ILE N 1639 788 108 148 LYS N 3052 420 109 149 VAL N 3421 353 110 150 VAL N 1991 489 111 151 ASP N 2925 279 112 152 ARG N 2788 375 113 153 ASP N 2714 81 114 154 SER N 2639 101 115 155 GLU N 2880 326 116 156 GLU N 2304 297 117 157 ALA N 3152 198 118 158 GLU N 2934 139 119 159 ILE N 2904 133 120 160 ILE N 3341 202 121 161 ARG N 2939 225 122 162 LYS N 3300 155 123 163 TYR N 2236 112 124 164 VAL N 3078 529 125 165 LYS N 2168 425 126 166 ASN N 3353 787 127 167 THR N 2705 293 128 174 ALA N 1141 163 129 175 TYR N 2561 145 130 178 GLU N 2375 230 131 179 VAL N 2651 285 132 180 ILE N 2285 266 133 181 ASP N 2802 521 134 182 ILE N 2736 108 135 183 PHE N 3150 397 136 184 LYS N 3334 881 137 192 GLN N 2469 378 138 193 ARG N 2936 514 139 194 TYR N 2476 408 140 197 PHE N 2446 532 141 198 LYS N 2597 413 142 199 GLN N 2810 665 143 201 HIS N 2920 321 144 202 ASN N 3319 383 145 203 ARG N 2989 196 146 204 ARG N 2141 217 147 205 LEU N 2651 401 148 206 LEU N 3190 477 149 211 ARG N 2188 208 150 212 THR N 2752 589 151 214 ASN N 2229 183 152 215 PHE N 2842 499 153 216 ALA N 2371 616 154 217 GLY N 2013 760 155 223 LEU N 1806 728 156 226 ALA N 1106 242 157 229 GLU N 2043 451 158 230 ALA N 2569 499 159 234 GLY N 1322 140 160 239 LYS N 1891 818 161 240 GLY N 663 129 162 247 VAL N 3435 874 163 248 SER N 2123 531 164 250 SER N 3489 903 165 251 ALA N 2987 325 166 254 CYS N 3148 200 167 255 HIS N 1714 404 168 256 THR N 3098 289 169 257 SER N 2144 187 170 258 GLN N 2751 330 171 259 GLY N 2870 598 172 260 ASP N 2684 72 173 262 ILE N 2751 108 174 263 GLY N 2408 305 175 265 ILE N 2350 174 176 269 GLU N 2164 408 177 270 VAL N 2761 560 178 271 ALA N 2931 766 179 272 LEU N 2516 750 180 273 GLY N 2155 501 181 274 ASN N 3204 745 182 275 MET N 2399 189 183 277 GLU N 2965 277 184 278 LEU N 1395 62 185 280 HIS N 2538 166 186 281 ALA N 2750 111 187 284 ILE N 1312 219 188 287 LEU N 3035 827 189 289 LYS N 2353 38 190 291 LYS N 2340 397 191 292 HIS N 1647 762 192 293 SER N 3123 398 193 297 LEU N 2643 604 194 299 LYS N 3027 284 195 300 THR N 3079 162 196 301 THR N 2697 317 197 303 ASP N 1431 218 198 305 SER N 2898 145 199 306 ALA N 3198 208 200 307 ASN N 2424 160 201 308 ILE N 2956 219 202 309 SER N 1808 44 203 310 LEU N 2495 228 204 311 ASP N 2663 684 205 312 GLY N 2474 435 206 313 VAL N 2611 71 207 314 ASP N 3304 234 208 315 VAL N 3156 374 209 317 LEU N 1584 54 210 318 GLY N 2768 258 211 321 ILE N 2344 227 212 322 SER N 2995 77 213 323 SER N 1947 150 214 324 GLY N 2247 247 215 325 VAL N 3035 171 216 328 THR N 2838 119 217 329 SER N 2144 191 218 330 LEU N 2200 673 219 332 TYR N 2797 730 220 334 GLU N 3224 753 221 336 ILE N 3176 422 222 338 TYR N 2838 458 223 339 ASP N 2708 159 224 340 ILE N 2712 750 225 341 ALA N 2429 663 226 342 GLN N 1741 234 227 344 ASN N 2419 507 228 349 LEU N 1573 247 229 350 LYS N 2810 530 230 352 LYS N 3291 242 231 353 PHE N 2896 606 232 354 ASN N 3308 528 233 355 PHE N 2134 102 234 356 LYS N 1599 81 235 357 THR N 1158 45 236 358 SER N 827 12 237 359 LEU N 830 16 238 360 TRP N 898 4 stop_ save_ save_heteronuclear_T1rho_list_1 _Saveframe_category T1rho_relaxation _Details ; The pulse sequences used are those described in: Lakomek et al. (2012), J. Biomol. NMR, 53, 209-21. The B1 field strength and offset for the T1rho experiments were 1.56 KHz and 117.074 ppm respectively. The T1rho values given here are all corrected for 15N offset using equation (1) of Lakomek et al. ; loop_ _Sample_label $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _T1rho_coherence_type Nz _T1rho_value_units ms _Text_data_format . _Text_data . loop_ _T1rho_ID _Residue_seq_code _Residue_label _Atom_name _T1rho_value _T1rho_value_error 1 3 VAL N 142.17 3.75 2 4 ASN N 66.89 4.10 3 6 GLY N 57.34 2.06 4 7 THR N 55.88 1.59 5 8 LYS N 38.94 0.73 6 9 SER N 35.60 2.49 7 10 LYS N 24.95 2.37 8 11 LEU N 55.33 2.93 9 15 VAL N 24.28 0.86 10 17 ASP N 20.11 0.67 11 18 LEU N 17.59 1.19 12 19 ILE N 21.39 0.56 13 20 LYS N 18.99 0.89 14 21 MET N 21.61 0.29 15 23 PHE N 19.95 3.67 16 24 ASP N 26.86 0.52 17 25 VAL N 26.99 0.94 18 26 GLU N 18.24 1.46 19 27 SER N 21.21 0.99 20 28 MET N 19.40 0.81 21 29 LYS N 21.73 1.18 22 30 LYS N 23.68 0.56 23 31 ALA N 19.30 0.35 24 32 MET N 31.55 2.79 25 33 VAL N 22.20 1.05 26 34 GLU N 18.60 1.01 27 35 TYR N 18.77 0.71 28 39 LEU N 22.46 0.40 29 40 GLN N 20.78 1.01 30 41 LYS N 29.48 1.27 31 42 MET N 21.21 0.92 32 44 LEU N 24.64 1.98 33 48 SER N 19.24 1.06 34 50 ARG N 23.89 1.10 35 51 GLN N 17.50 0.56 36 52 ILE N 23.27 0.70 37 54 ALA N 22.18 1.42 38 55 ALA N 16.82 0.48 39 56 TYR N 19.59 2.70 40 60 SER N 22.05 1.71 41 61 GLU N 19.13 0.33 42 62 VAL N 20.65 1.13 43 63 GLN N 20.16 0.44 44 64 GLN N 17.78 6.01 45 65 ALA N 15.94 0.26 46 66 VAL N 21.65 0.54 47 67 SER N 24.91 0.56 48 68 GLN N 23.54 0.48 49 69 GLY N 26.89 0.51 50 70 SER N 38.63 0.51 51 71 SER N 36.87 0.69 52 72 ASP N 25.39 1.57 53 73 SER N 23.57 0.26 54 74 GLN N 23.31 0.59 55 75 ILE N 24.00 0.99 56 76 LEU N 19.80 0.56 57 77 ASP N 20.81 0.58 58 78 LEU N 22.10 0.91 59 79 SER N 25.19 1.06 60 80 ASN N 20.69 0.95 61 81 ARG N 28.07 1.11 62 82 PHE N 20.74 1.01 63 83 TYR N 19.62 0.29 64 84 THR N 22.02 1.23 65 86 ILE N 20.03 1.23 66 89 ASP N 20.54 1.76 67 90 PHE N 30.96 1.14 68 91 GLY N 25.87 0.40 69 93 LYS N 22.69 0.45 70 94 LYS N 29.07 0.51 71 97 LEU N 29.40 1.29 72 99 ASN N 27.36 0.99 73 100 ASN N 22.45 0.88 74 102 ASP N 21.85 0.96 75 104 VAL N 24.60 0.65 76 106 ALA N 19.31 0.83 77 107 LYS N 18.61 1.73 78 109 GLU N 19.73 1.10 79 110 MET N 20.29 0.88 80 111 LEU N 38.21 2.59 81 112 ASP N 25.01 0.78 82 113 ASN N 19.82 1.32 83 115 LEU N 21.07 1.88 84 118 GLU N 16.14 1.13 85 120 ALA N 18.07 2.33 86 122 SER N 17.36 2.59 87 123 LEU N 68.67 7.17 88 124 LEU N 22.83 4.55 89 125 ARG N 22.98 0.87 90 126 GLY N 31.35 1.17 91 127 GLY N 57.94 1.99 92 128 SER N 51.42 3.68 93 129 ASP N 53.09 4.19 94 130 ASP N 45.87 1.25 95 131 SER N 28.89 3.70 96 132 SER N 35.80 2.26 97 133 LYS N 25.20 0.75 98 134 ASP N 24.21 2.31 99 136 ILE N 23.58 2.20 100 137 ASP N 24.20 2.48 101 138 VAL N 22.21 0.85 102 139 ASN N 22.95 0.95 103 140 TYR N 25.80 1.30 104 143 LEU N 25.61 2.70 105 144 LYS N 21.21 1.26 106 145 THR N 22.56 1.28 107 147 ILE N 22.22 1.86 108 148 LYS N 22.67 1.33 109 149 VAL N 23.86 0.61 110 150 VAL N 20.99 2.50 111 151 ASP N 23.54 0.68 112 152 ARG N 23.59 1.30 113 153 ASP N 23.54 0.67 114 154 SER N 28.34 1.25 115 155 GLU N 20.61 1.48 116 156 GLU N 23.43 0.50 117 157 ALA N 20.42 0.76 118 158 GLU N 20.64 0.35 119 159 ILE N 22.90 1.33 120 160 ILE N 19.19 0.67 121 161 ARG N 20.36 0.95 122 162 LYS N 23.13 1.23 123 163 TYR N 26.92 2.09 124 164 VAL N 18.61 0.72 125 165 LYS N 19.26 0.86 126 166 ASN N 19.36 1.35 127 167 THR N 17.30 0.63 128 174 ALA N 31.28 2.21 129 175 TYR N 28.17 1.23 130 178 GLU N 22.70 1.11 131 179 VAL N 22.50 0.70 132 180 ILE N 19.88 5.18 133 181 ASP N 29.83 2.23 134 182 ILE N 23.71 0.93 135 183 PHE N 21.86 1.35 136 184 LYS N 20.62 1.61 137 192 GLN N 23.20 1.14 138 193 ARG N 16.78 1.57 139 194 TYR N 22.22 2.57 140 197 PHE N 22.25 1.15 141 198 LYS N 19.58 1.08 142 199 GLN N 26.82 0.65 143 201 HIS N 22.45 1.10 144 202 ASN N 24.31 0.95 145 203 ARG N 23.16 0.49 146 204 ARG N 26.70 1.30 147 205 LEU N 25.63 0.77 148 206 LEU N 24.80 1.75 149 211 ARG N 20.17 0.58 150 212 THR N 11.62 2.55 151 214 ASN N 17.50 2.90 152 215 PHE N 20.60 2.06 153 216 ALA N 22.65 1.42 154 223 LEU N 32.82 4.05 155 226 ALA N 19.77 8.97 156 229 GLU N 14.35 1.71 157 230 ALA N 19.85 1.83 158 234 GLY N 48.84 3.23 159 239 LYS N 20.31 1.79 160 240 GLY N 24.61 0.80 161 247 VAL N 24.63 1.51 162 248 SER N 18.99 2.30 163 250 SER N 23.67 3.21 164 251 ALA N 17.02 1.55 165 254 CYS N 18.99 0.72 166 255 HIS N 18.72 2.76 167 256 THR N 25.49 1.91 168 257 SER N 15.31 3.06 169 258 GLN N 21.30 1.61 170 259 GLY N 19.30 2.83 171 260 ASP N 24.68 0.66 172 262 ILE N 20.55 1.04 173 263 GLY N 23.59 1.37 174 265 ILE N 27.98 2.02 175 269 GLU N 18.10 3.14 176 270 VAL N 24.07 2.09 177 271 ALA N 19.89 1.37 178 272 LEU N 18.60 4.47 179 273 GLY N 22.38 0.75 180 274 ASN N 27.55 3.63 181 275 MET N 21.79 1.15 182 277 GLU N 23.41 1.05 183 280 HIS N 23.29 1.43 184 281 ALA N 26.15 2.39 185 284 ILE N 31.95 2.01 186 287 LEU N 18.95 1.13 187 289 LYS N 24.14 0.86 188 291 LYS N 18.97 1.61 189 292 HIS N 27.81 4.06 190 293 SER N 19.43 1.32 191 297 LEU N 20.71 0.86 192 299 LYS N 22.36 1.00 193 300 THR N 20.26 0.49 194 301 THR N 19.78 1.11 195 303 ASP N 25.91 1.67 196 305 SER N 23.46 0.15 197 306 ALA N 19.23 0.68 198 307 ASN N 24.45 0.54 199 308 ILE N 21.82 0.49 200 309 SER N 35.33 1.15 201 310 LEU N 22.16 1.05 202 311 ASP N 24.50 4.71 203 312 GLY N 23.68 1.28 204 313 VAL N 22.07 0.45 205 314 ASP N 21.57 1.76 206 315 VAL N 21.87 0.62 207 318 GLY N 24.92 1.60 208 321 ILE N 21.82 0.98 209 322 SER N 22.23 1.68 210 323 SER N 22.01 0.94 211 324 GLY N 22.80 1.01 212 325 VAL N 20.72 0.76 213 328 THR N 29.91 0.86 214 329 SER N 27.21 3.10 215 330 LEU N 21.04 1.59 216 332 TYR N 25.25 1.91 217 334 GLU N 18.71 1.75 218 336 ILE N 20.66 1.07 219 338 TYR N 24.39 1.67 220 339 ASP N 20.50 2.38 221 340 ILE N 19.16 1.05 222 341 ALA N 19.73 1.81 223 342 GLN N 24.51 2.30 224 344 ASN N 17.75 1.42 225 349 LEU N 16.76 2.79 226 350 LYS N 16.69 1.75 227 352 LYS N 24.30 1.09 228 353 PHE N 21.95 2.86 229 354 ASN N 21.66 0.87 230 355 PHE N 36.68 3.19 231 356 LYS N 33.82 1.68 232 357 THR N 61.47 1.55 233 358 SER N 124.00 4.55 234 359 LEU N 194.65 4.58 235 360 TRP N 303.32 10.16 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 -0.473 0.009 4 ASN 0.164 0.059 6 GLY 0.147 0.059 7 THR 0.403 0.013 8 LYS 0.402 0.018 9 SER 0.384 0.048 10 LYS 0.402 0.092 11 LEU 0.370 0.025 15 VAL 1.110 0.105 16 GLN 0.899 0.141 17 ASP 0.801 0.076 18 LEU 0.912 0.107 19 ILE 0.792 0.112 20 LYS 1.107 0.215 21 MET 0.699 0.035 23 PHE 0.961 0.147 24 ASP 0.253 0.046 25 VAL 0.656 0.144 26 GLU 0.761 0.121 27 SER 0.831 0.081 28 MET 0.545 0.069 29 LYS 0.645 0.062 30 LYS 0.932 0.085 31 ALA 0.838 0.106 32 MET 0.535 0.180 33 VAL 0.811 0.164 34 GLU 0.929 0.081 35 TYR 0.845 0.127 36 GLU 0.260 0.172 37 ILE 0.734 0.157 38 ASP 0.963 0.282 39 LEU 0.689 0.140 40 GLN 0.632 0.047 41 LYS 0.672 0.086 42 MET 0.768 0.116 44 LEU 0.846 0.088 48 SER 0.654 0.109 49 LYS 0.446 0.242 50 ARG 0.831 0.166 51 GLN 0.659 0.065 52 ILE 0.710 0.110 54 ALA 0.298 0.131 55 ALA 0.787 0.046 56 TYR 0.698 0.151 57 SER 0.653 0.093 58 ILE 0.631 0.228 60 SER 0.724 0.129 61 GLU 0.643 0.098 62 VAL 0.713 0.108 63 GLN 0.815 0.062 64 GLN 0.459 0.220 65 ALA 0.763 0.058 66 VAL 0.647 0.069 67 SER 0.677 0.076 68 GLN 0.627 0.034 69 GLY 0.408 0.025 70 SER 0.312 0.011 71 SER 0.365 0.022 72 ASP 0.553 0.050 73 SER 0.670 0.048 74 GLN 0.647 0.034 75 ILE 0.649 0.054 76 LEU 0.891 0.055 77 ASP 0.759 0.031 78 LEU 0.526 0.070 79 SER 0.649 0.079 80 ASN 0.713 0.061 81 ARG 0.680 0.091 82 PHE 0.767 0.057 83 TYR 0.876 0.076 84 THR 0.746 0.091 85 LEU 0.642 0.082 86 ILE 0.804 0.064 89 ASP 0.739 0.098 90 PHE 0.229 0.057 91 GLY 0.433 0.022 93 LYS 0.303 0.032 94 LYS 0.165 0.022 97 LEU 0.521 0.058 98 LEU 0.361 0.201 99 ASN 0.629 0.041 100 ASN 0.464 0.037 101 ALA 0.521 0.148 102 ASP 0.489 0.129 103 SER 0.653 0.099 104 VAL 0.427 0.025 105 GLN 0.572 0.098 106 ALA 0.658 0.078 107 LYS 0.795 0.128 108 ALA 0.944 0.167 109 GLU 0.893 0.159 110 MET 0.824 0.122 111 LEU 0.268 0.051 112 ASP 0.665 0.046 113 ASN 0.860 0.075 114 LEU 0.941 0.256 115 LEU 0.585 0.066 118 GLU 0.536 0.167 119 VAL 0.482 0.125 120 ALA 0.462 0.069 121 TYR 1.065 0.298 122 SER 0.671 0.122 123 LEU 0.563 0.102 124 LEU 0.675 0.159 125 ARG 0.789 0.106 126 GLY 0.592 0.035 127 GLY 0.329 0.045 128 SER 0.204 0.030 129 ASP 0.388 0.030 130 ASP 0.275 0.015 131 SER 0.317 0.168 132 SER 0.378 0.040 133 LYS 0.422 0.021 134 ASP 0.524 0.072 136 ILE 0.564 0.085 137 ASP 0.735 0.164 138 VAL 0.743 0.081 139 ASN 0.784 0.084 140 TYR 0.950 0.190 141 GLU 0.935 0.273 142 LYS 0.723 0.214 143 LEU 0.525 0.170 144 LYS 0.501 0.079 145 THR 0.720 0.083 146 ASP 0.580 0.092 147 ILE 0.559 0.158 148 LYS 0.950 0.087 149 VAL 0.645 0.050 150 VAL 0.818 0.124 151 ASP 0.642 0.048 152 ARG 0.625 0.069 153 ASP 0.638 0.032 154 SER 0.184 0.031 155 GLU 0.591 0.056 156 GLU 0.696 0.068 157 ALA 0.722 0.049 158 GLU 0.711 0.045 159 ILE 0.792 0.069 160 ILE 0.894 0.102 161 ARG 0.982 0.089 162 LYS 0.738 0.046 163 TYR 0.702 0.056 164 VAL 0.893 0.095 165 LYS 0.684 0.113 166 ASN 0.738 0.097 167 THR 0.890 0.153 168 HIS 0.663 0.187 174 ALA 0.346 0.047 175 TYR 0.486 0.044 176 ASP 0.711 0.089 178 GLU 0.640 0.059 179 VAL 0.611 0.068 180 ILE 0.573 0.118 181 ASP 0.730 0.104 182 ILE 0.815 0.055 183 PHE 0.678 0.140 184 LYS 0.637 0.084 185 ILE 0.748 0.119 186 GLU 0.829 0.256 187 ARG 0.744 0.313 188 GLU 0.448 0.138 189 GLY 0.620 0.073 190 GLU 0.792 0.155 191 CYS 0.416 0.098 192 GLN 0.768 0.080 193 ARG 1.090 0.208 194 TYR 0.905 0.170 195 LYS 0.878 0.171 197 PHE 0.931 0.103 198 LYS 0.481 0.073 199 GLN 0.299 0.052 200 LEU 0.598 0.079 201 HIS 0.769 0.067 202 ASN 0.570 0.069 203 ARG 0.939 0.058 204 ARG 0.692 0.034 205 LEU 0.546 0.121 206 LEU 0.816 0.113 211 ARG 0.375 0.055 212 THR 0.951 0.370 213 THR 1.291 0.358 214 ASN 0.663 0.163 215 PHE 0.690 0.120 216 ALA 0.685 0.232 222 GLY 0.725 0.213 223 LEU 0.798 0.149 226 ALA 0.811 0.305 229 GLU 0.407 0.195 230 ALA 0.626 0.151 234 GLY 0.337 0.054 235 TYR 0.698 0.140 238 GLY 0.939 0.453 239 LYS 0.873 0.147 240 GLY 0.349 0.072 243 PHE 0.617 0.230 245 ASP 0.708 0.212 247 VAL 0.887 0.101 248 SER 0.981 0.305 249 LYS 0.716 0.241 250 SER 0.775 0.165 251 ALA 0.663 0.090 254 CYS 0.953 0.088 255 HIS 0.742 0.190 256 THR 0.535 0.078 257 SER 0.362 0.101 258 GLN 0.518 0.065 259 GLY 0.390 0.107 260 ASP 0.523 0.036 262 ILE 0.628 0.085 263 GLY 0.682 0.095 264 LEU 0.993 0.232 265 ILE 0.495 0.111 268 GLY 0.776 0.101 269 GLU 0.713 0.141 270 VAL 0.741 0.153 271 ALA 0.688 0.137 272 LEU 0.603 0.122 273 GLY 0.767 0.113 274 ASN 0.697 0.143 275 MET 0.828 0.099 276 TYR 0.919 0.194 277 GLU 0.658 0.067 278 LEU 0.190 0.029 279 LYS 0.717 0.144 280 HIS 0.835 0.066 281 ALA 0.913 0.162 284 ILE 0.633 0.129 285 SER 1.083 0.534 286 LYS 0.202 0.157 287 LEU 1.081 0.244 289 LYS 0.602 0.032 291 LYS 0.713 0.081 292 HIS 0.837 0.219 293 SER 1.060 0.140 294 VAL 0.468 0.167 295 LYS 0.681 0.123 296 GLY 0.769 0.153 297 LEU 0.824 0.110 298 GLY 0.771 0.156 299 LYS 0.836 0.071 300 THR 0.678 0.041 301 THR 0.949 0.123 303 ASP 0.523 0.097 305 SER 0.707 0.032 306 ALA 0.856 0.045 307 ASN 0.579 0.026 308 ILE 0.614 0.040 309 SER 0.343 0.015 310 LEU 0.679 0.075 311 ASP 0.438 0.093 312 GLY 0.621 0.050 313 VAL 0.525 0.030 314 ASP 0.807 0.082 315 VAL 0.768 0.072 317 LEU 0.236 0.048 318 GLY 0.853 0.106 320 GLY 0.755 0.084 321 ILE 0.874 0.115 322 SER 0.819 0.090 323 SER 0.734 0.066 324 GLY 0.528 0.054 325 VAL 0.546 0.041 327 ASP 0.267 0.155 328 THR 0.322 0.028 329 SER 0.692 0.101 330 LEU 0.574 0.106 331 LEU 0.556 0.204 332 TYR 0.780 0.133 333 ASN 0.447 0.240 334 GLU 0.745 0.104 336 ILE 0.805 0.096 337 VAL 1.024 0.119 338 TYR 0.881 0.078 339 ASP 1.131 0.138 340 ILE 0.570 0.096 341 ALA 0.704 0.103 342 GLN 0.923 0.161 343 VAL 0.641 0.116 344 ASN 0.811 0.119 345 LEU 0.805 0.242 346 LYS 0.934 0.155 347 TYR 0.908 0.112 348 LEU 0.665 0.183 349 LEU 0.847 0.160 350 LYS 0.807 0.128 351 LEU 0.920 0.075 352 LYS 0.660 0.080 353 PHE 0.838 0.170 354 ASN 1.009 0.074 355 PHE 0.463 0.054 356 LYS 0.388 0.035 357 THR 0.297 0.026 358 SER 0.215 0.015 359 LEU -0.027 0.004 360 TRP -0.183 0.002 stop_ save_