data_50454 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; human PARP-1 CAT domain HN, N, CA and CB assignments and backbone amide group 15N relaxation data ; _BMRB_accession_number 50454 _BMRB_flat_file_name bmr50454.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 'HN, N, CA and CB chemical shifts and backbone amide group 15N relaxation data for human PARP-1 CAT domain' 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 2 heteronucl_NOE 1 T1_relaxation 1 T1rho_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 665 "13C chemical shifts" 657 "15N chemical shifts" 663 "T1 relaxation values" 328 "T1rho relaxation values" 325 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50455 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to veliparib' 50456 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to olaparib' 50457 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to talazoparib' 50458 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to EB-47' 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_monomer _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PARP-1_CAT_domain $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function PARylation stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 360 _Mol_residue_sequence ; GTVNPGTKSKLPKPVQDLIK MIFDVESMKKAMVEYEIDLQ KMPLGKLSKRQIQAAYSILS EVQQAVSQGSSDSQILDLSN RFYTLIPHDFGMKKPPLLNN 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_ #################### # 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 0.2 mM '[U-13C; U-15N; U-2H]' TRIS 50 mM [U-2H] 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.15 mM [U-15N]-Lys TRIS 50 mM [U-2H] 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM [U-2H] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.25 mM [U-15N]-Arg TRIS 50 mM [U-2H] 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM [U-2H] stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM [U-15N]-Leu TRIS 50 mM [U-2H] 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM [U-2H] stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM [U-15N]-Ile TRIS 50 mM [U-2H] 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM [U-2H] stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM [U-15N] TRIS 50 mM [U-2H] 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version '3.2 and 3.5' loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name MddNMR _Version 2.4 loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version 8.7 loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name ANALYSIS _Version 2.4.2 loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III HD' _Field_strength 800 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III HD' _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_2D_1H-15N_TROSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_2 save_ save_2D_1H-15N_TROSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_3 save_ save_2D_1H-15N_TROSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_4 save_ save_2D_1H-15N_TROSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_5 save_ save_3D_15N-separated_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_6 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_6 save_ save_2D_1H-15N_TROSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_6 save_ save_2D_1H-15N_TROSY-based_steady-state_15N{1H}_NOE_measurement_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-based steady-state 15N{1H} NOE measurement' _Sample_label $sample_6 save_ save_2D_1H-15N_TROSY-based_15N_T1_measurement_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-based 15N T1 measurement' _Sample_label $sample_6 save_ save_2D_1H-15N_TROSY-based_15N_T1rho_measurement_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-based 15N T1rho measurement' _Sample_label $sample_6 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 303 . K stop_ save_ save_sample_conditions_2 _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 HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HN(CO)CACB' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 $sample_5 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 8.272 0.02 1 2 657 3 VAL CA C 61.631 0.2 1 3 657 3 VAL CB C 31.981 0.2 1 4 657 3 VAL N N 123.075 0.1 1 5 658 4 ASN H H 8.622 0.02 1 6 658 4 ASN CA C 54.781 0.2 1 7 658 4 ASN N N 124.515 0.1 1 8 659 5 PRO CB C 32.551 0.2 1 9 660 6 GLY H H 8.942 0.02 1 10 660 6 GLY CA C 45.071 0.2 1 11 660 6 GLY N N 110.615 0.1 1 12 661 7 THR H H 7.962 0.02 1 13 661 7 THR CA C 61.751 0.2 1 14 661 7 THR CB C 69.711 0.2 1 15 661 7 THR N N 113.515 0.1 1 16 662 8 LYS H H 8.452 0.02 1 17 662 8 LYS CA C 55.161 0.2 1 18 662 8 LYS CB C 33.141 0.2 1 19 662 8 LYS N N 122.215 0.1 1 20 663 9 SER H H 8.542 0.02 1 21 663 9 SER CA C 57.871 0.2 1 22 663 9 SER CB C 63.011 0.2 1 23 663 9 SER N N 117.095 0.1 1 24 664 10 LYS H H 9.542 0.02 1 25 664 10 LYS CA C 55.271 0.2 1 26 664 10 LYS CB C 31.421 0.2 1 27 664 10 LYS N N 128.035 0.1 1 28 665 11 LEU H H 8.442 0.02 1 29 665 11 LEU CA C 54.201 0.2 1 30 665 11 LEU CB C 40.771 0.2 1 31 665 11 LEU N N 123.155 0.1 1 32 667 13 LYS H H 9.402 0.02 1 33 667 13 LYS N N 127.065 0.1 1 34 668 14 PRO CA C 65.871 0.2 1 35 668 14 PRO CB C 30.541 0.2 1 36 669 15 VAL H H 7.132 0.02 1 37 669 15 VAL CA C 65.281 0.2 1 38 669 15 VAL CB C 30.461 0.2 1 39 669 15 VAL N N 114.855 0.1 1 40 670 16 GLN H H 8.022 0.02 1 41 670 16 GLN CA C 59.991 0.2 1 42 670 16 GLN CB C 27.241 0.2 1 43 670 16 GLN N N 119.575 0.1 1 44 671 17 ASP H H 8.422 0.02 1 45 671 17 ASP CA C 56.871 0.2 1 46 671 17 ASP CB C 39.281 0.2 1 47 671 17 ASP N N 116.755 0.1 1 48 672 18 LEU H H 7.452 0.02 1 49 672 18 LEU CA C 57.661 0.2 1 50 672 18 LEU CB C 40.481 0.2 1 51 672 18 LEU N N 122.825 0.1 1 52 673 19 ILE H H 8.192 0.02 1 53 673 19 ILE CA C 62.481 0.2 1 54 673 19 ILE N N 119.205 0.1 1 55 674 20 LYS H H 8.212 0.02 1 56 674 20 LYS CA C 59.351 0.2 1 57 674 20 LYS CB C 31.431 0.2 1 58 674 20 LYS N N 118.275 0.1 1 59 675 21 MET H H 7.562 0.02 1 60 675 21 MET CA C 58.401 0.2 1 61 675 21 MET CB C 33.021 0.2 1 62 675 21 MET N N 116.185 0.1 1 63 676 22 ILE H H 8.052 0.02 1 64 676 22 ILE CA C 63.851 0.2 1 65 676 22 ILE CB C 36.491 0.2 1 66 676 22 ILE N N 114.435 0.1 1 67 677 23 PHE H H 7.462 0.02 1 68 677 23 PHE CA C 57.901 0.2 1 69 677 23 PHE CB C 37.271 0.2 1 70 677 23 PHE N N 117.635 0.1 1 71 678 24 ASP H H 6.852 0.02 1 72 678 24 ASP CA C 54.511 0.2 1 73 678 24 ASP CB C 40.931 0.2 1 74 678 24 ASP N N 118.845 0.1 1 75 679 25 VAL H H 8.672 0.02 1 76 679 25 VAL CA C 64.841 0.2 1 77 679 25 VAL CB C 31.241 0.2 1 78 679 25 VAL N N 129.265 0.1 1 79 680 26 GLU H H 8.392 0.02 1 80 680 26 GLU CA C 58.811 0.2 1 81 680 26 GLU CB C 27.251 0.2 1 82 680 26 GLU N N 121.095 0.1 1 83 681 27 SER H H 7.992 0.02 1 84 681 27 SER CA C 61.391 0.2 1 85 681 27 SER CB C 62.071 0.2 1 86 681 27 SER N N 116.725 0.1 1 87 682 28 MET H H 7.522 0.02 1 88 682 28 MET CA C 59.931 0.2 1 89 682 28 MET CB C 32.191 0.2 1 90 682 28 MET N N 122.315 0.1 1 91 683 29 LYS H H 7.942 0.02 1 92 683 29 LYS CA C 55.841 0.2 1 93 683 29 LYS CB C 28.401 0.2 1 94 683 29 LYS N N 117.965 0.1 1 95 684 30 LYS H H 8.162 0.02 1 96 684 30 LYS CA C 59.351 0.2 1 97 684 30 LYS CB C 31.491 0.2 1 98 684 30 LYS N N 118.395 0.1 1 99 685 31 ALA H H 7.642 0.02 1 100 685 31 ALA CA C 54.481 0.2 1 101 685 31 ALA CB C 16.901 0.2 1 102 685 31 ALA N N 120.925 0.1 1 103 686 32 MET H H 7.442 0.02 1 104 686 32 MET CA C 59.691 0.2 1 105 686 32 MET CB C 32.331 0.2 1 106 686 32 MET N N 114.515 0.1 1 107 687 33 VAL H H 8.322 0.02 1 108 687 33 VAL CA C 65.761 0.2 1 109 687 33 VAL CB C 30.721 0.2 1 110 687 33 VAL N N 119.975 0.1 1 111 688 34 GLU H H 8.132 0.02 1 112 688 34 GLU CA C 58.931 0.2 1 113 688 34 GLU CB C 28.141 0.2 1 114 688 34 GLU N N 123.725 0.1 1 115 689 35 TYR H H 7.422 0.02 1 116 689 35 TYR CA C 58.111 0.2 1 117 689 35 TYR CB C 37.791 0.2 1 118 689 35 TYR N N 117.545 0.1 1 119 690 36 GLU H H 7.982 0.02 1 120 690 36 GLU CA C 57.191 0.2 1 121 690 36 GLU CB C 25.481 0.2 1 122 690 36 GLU N N 110.625 0.1 1 123 691 37 ILE H H 7.462 0.02 1 124 691 37 ILE CA C 60.351 0.2 1 125 691 37 ILE CB C 36.141 0.2 1 126 691 37 ILE N N 118.595 0.1 1 127 692 38 ASP H H 8.002 0.02 1 128 692 38 ASP CA C 51.931 0.2 1 129 692 38 ASP CB C 39.821 0.2 1 130 692 38 ASP N N 124.245 0.1 1 131 693 39 LEU H H 8.152 0.02 1 132 693 39 LEU CA C 55.661 0.2 1 133 693 39 LEU CB C 40.991 0.2 1 134 693 39 LEU N N 127.475 0.1 1 135 694 40 GLN H H 8.192 0.02 1 136 694 40 GLN CA C 57.421 0.2 1 137 694 40 GLN CB C 27.411 0.2 1 138 694 40 GLN N N 116.375 0.1 1 139 695 41 LYS H H 7.102 0.02 1 140 695 41 LYS CA C 56.801 0.2 1 141 695 41 LYS CB C 33.641 0.2 1 142 695 41 LYS N N 117.725 0.1 1 143 696 42 MET H H 8.422 0.02 1 144 696 42 MET CA C 52.031 0.2 1 145 696 42 MET CB C 32.411 0.2 1 146 696 42 MET N N 121.415 0.1 1 147 697 43 PRO CA C 61.931 0.2 1 148 697 43 PRO CB C 31.471 0.2 1 149 698 44 LEU H H 8.262 0.02 1 150 698 44 LEU CA C 57.671 0.2 1 151 698 44 LEU CB C 40.291 0.2 1 152 698 44 LEU N N 120.705 0.1 1 153 699 45 GLY CA C 45.491 0.2 1 154 700 46 LYS H H 7.912 0.02 1 155 700 46 LYS CA C 54.771 0.2 1 156 700 46 LYS CB C 32.311 0.2 1 157 700 46 LYS N N 118.915 0.1 1 158 701 47 LEU H H 7.182 0.02 1 159 701 47 LEU CA C 55.541 0.2 1 160 701 47 LEU CB C 41.751 0.2 1 161 701 47 LEU N N 122.235 0.1 1 162 702 48 SER H H 8.132 0.02 1 163 702 48 SER CA C 55.571 0.2 1 164 702 48 SER CB C 65.901 0.2 1 165 702 48 SER N N 118.645 0.1 1 166 703 49 LYS H H 8.972 0.02 1 167 703 49 LYS CA C 60.041 0.2 1 168 703 49 LYS CB C 31.241 0.2 1 169 703 49 LYS N N 124.725 0.1 1 170 704 50 ARG H H 8.322 0.02 1 171 704 50 ARG CA C 58.631 0.2 1 172 704 50 ARG CB C 28.701 0.2 1 173 704 50 ARG N N 117.775 0.1 1 174 705 51 GLN H H 7.582 0.02 1 175 705 51 GLN CA C 58.501 0.2 1 176 705 51 GLN CB C 27.891 0.2 1 177 705 51 GLN N N 120.845 0.1 1 178 706 52 ILE H H 7.662 0.02 1 179 706 52 ILE CA C 65.221 0.2 1 180 706 52 ILE CB C 37.401 0.2 1 181 706 52 ILE N N 119.545 0.1 1 182 707 53 GLN H H 8.592 0.02 1 183 707 53 GLN CA C 59.841 0.2 1 184 707 53 GLN CB C 28.211 0.2 1 185 707 53 GLN N N 118.215 0.1 1 186 708 54 ALA H H 7.972 0.02 1 187 708 54 ALA CA C 54.351 0.2 1 188 708 54 ALA CB C 17.261 0.2 1 189 708 54 ALA N N 120.935 0.1 1 190 709 55 ALA H H 8.202 0.02 1 191 709 55 ALA CA C 55.061 0.2 1 192 709 55 ALA CB C 17.391 0.2 1 193 709 55 ALA N N 123.735 0.1 1 194 710 56 TYR H H 8.692 0.02 1 195 710 56 TYR CA C 61.851 0.2 1 196 710 56 TYR CB C 37.381 0.2 1 197 710 56 TYR N N 120.575 0.1 1 198 711 57 SER H H 7.942 0.02 1 199 711 57 SER CA C 62.151 0.2 1 200 711 57 SER N N 113.285 0.1 1 201 712 58 ILE H H 7.872 0.02 1 202 712 58 ILE CA C 63.901 0.2 1 203 712 58 ILE CB C 35.991 0.2 1 204 712 58 ILE N N 122.345 0.1 1 205 713 59 LEU H H 8.172 0.02 1 206 713 59 LEU CA C 57.411 0.2 1 207 713 59 LEU CB C 40.401 0.2 1 208 713 59 LEU N N 119.235 0.1 1 209 714 60 SER H H 8.432 0.02 1 210 714 60 SER CA C 62.831 0.2 1 211 714 60 SER CB C 62.051 0.2 1 212 714 60 SER N N 116.235 0.1 1 213 715 61 GLU H H 8.042 0.02 1 214 715 61 GLU CA C 59.871 0.2 1 215 715 61 GLU CB C 29.231 0.2 1 216 715 61 GLU N N 124.285 0.1 1 217 716 62 VAL H H 8.932 0.02 1 218 716 62 VAL CA C 66.331 0.2 1 219 716 62 VAL CB C 30.341 0.2 1 220 716 62 VAL N N 122.995 0.1 1 221 717 63 GLN H H 8.272 0.02 1 222 717 63 GLN CA C 58.431 0.2 1 223 717 63 GLN CB C 27.641 0.2 1 224 717 63 GLN N N 119.075 0.1 1 225 718 64 GLN H H 7.702 0.02 1 226 718 64 GLN CA C 58.331 0.2 1 227 718 64 GLN CB C 27.681 0.2 1 228 718 64 GLN N N 119.135 0.1 1 229 719 65 ALA H H 8.112 0.02 1 230 719 65 ALA CA C 54.591 0.2 1 231 719 65 ALA CB C 17.261 0.2 1 232 719 65 ALA N N 123.265 0.1 1 233 720 66 VAL H H 8.782 0.02 1 234 720 66 VAL CA C 65.021 0.2 1 235 720 66 VAL CB C 30.861 0.2 1 236 720 66 VAL N N 118.265 0.1 1 237 721 67 SER H H 8.032 0.02 1 238 721 67 SER CA C 60.941 0.2 1 239 721 67 SER CB C 62.701 0.2 1 240 721 67 SER N N 115.815 0.1 1 241 722 68 GLN H H 7.932 0.02 1 242 722 68 GLN CA C 55.711 0.2 1 243 722 68 GLN CB C 28.381 0.2 1 244 722 68 GLN N N 117.845 0.1 1 245 723 69 GLY H H 7.732 0.02 1 246 723 69 GLY CA C 45.741 0.2 1 247 723 69 GLY N N 108.885 0.1 1 248 724 70 SER H H 8.252 0.02 1 249 724 70 SER CA C 58.471 0.2 1 250 724 70 SER CB C 63.201 0.2 1 251 724 70 SER N N 115.605 0.1 1 252 725 71 SER H H 8.562 0.02 1 253 725 71 SER CA C 57.281 0.2 1 254 725 71 SER CB C 64.151 0.2 1 255 725 71 SER N N 116.845 0.1 1 256 726 72 ASP H H 8.792 0.02 1 257 726 72 ASP CA C 57.221 0.2 1 258 726 72 ASP CB C 39.451 0.2 1 259 726 72 ASP N N 122.525 0.1 1 260 727 73 SER H H 8.482 0.02 1 261 727 73 SER CA C 61.091 0.2 1 262 727 73 SER CB C 61.791 0.2 1 263 727 73 SER N N 115.235 0.1 1 264 728 74 GLN H H 7.732 0.02 1 265 728 74 GLN CA C 58.311 0.2 1 266 728 74 GLN CB C 27.831 0.2 1 267 728 74 GLN N N 123.235 0.1 1 268 729 75 ILE H H 7.912 0.02 1 269 729 75 ILE CA C 63.041 0.2 1 270 729 75 ILE CB C 35.791 0.2 1 271 729 75 ILE N N 119.535 0.1 1 272 730 76 LEU H H 8.452 0.02 1 273 730 76 LEU CA C 58.381 0.2 1 274 730 76 LEU CB C 40.501 0.2 1 275 730 76 LEU N N 125.365 0.1 1 276 731 77 ASP H H 7.762 0.02 1 277 731 77 ASP CA C 57.491 0.2 1 278 731 77 ASP CB C 40.771 0.2 1 279 731 77 ASP N N 118.855 0.1 1 280 732 78 LEU H H 8.142 0.02 1 281 732 78 LEU CA C 57.981 0.2 1 282 732 78 LEU CB C 41.801 0.2 1 283 732 78 LEU N N 118.605 0.1 1 284 733 79 SER H H 8.262 0.02 1 285 733 79 SER CA C 62.511 0.2 1 286 733 79 SER N N 114.765 0.1 1 287 734 80 ASN H H 8.642 0.02 1 288 734 80 ASN CA C 55.751 0.2 1 289 734 80 ASN CB C 37.031 0.2 1 290 734 80 ASN N N 118.645 0.1 1 291 735 81 ARG H H 8.412 0.02 1 292 735 81 ARG CA C 59.741 0.2 1 293 735 81 ARG CB C 29.341 0.2 1 294 735 81 ARG N N 121.645 0.1 1 295 736 82 PHE H H 8.352 0.02 1 296 736 82 PHE CA C 63.091 0.2 1 297 736 82 PHE CB C 38.181 0.2 1 298 736 82 PHE N N 122.375 0.1 1 299 737 83 TYR H H 8.162 0.02 1 300 737 83 TYR CA C 58.511 0.2 1 301 737 83 TYR CB C 36.551 0.2 1 302 737 83 TYR N N 115.365 0.1 1 303 738 84 THR H H 7.812 0.02 1 304 738 84 THR CA C 65.281 0.2 1 305 738 84 THR CB C 68.511 0.2 1 306 738 84 THR N N 115.415 0.1 1 307 739 85 LEU H H 7.252 0.02 1 308 739 85 LEU CA C 56.771 0.2 1 309 739 85 LEU CB C 42.111 0.2 1 310 739 85 LEU N N 122.605 0.1 1 311 740 86 ILE H H 7.782 0.02 1 312 740 86 ILE CA C 55.041 0.2 1 313 740 86 ILE CB C 34.671 0.2 1 314 740 86 ILE N N 116.805 0.1 1 315 741 87 PRO CA C 63.201 0.2 1 316 741 87 PRO CB C 31.491 0.2 1 317 742 88 HIS H H 8.992 0.02 1 318 742 88 HIS CA C 54.091 0.2 1 319 742 88 HIS CB C 32.351 0.2 1 320 742 88 HIS N N 123.095 0.1 1 321 743 89 ASP H H 8.642 0.02 1 322 743 89 ASP CA C 51.981 0.2 1 323 743 89 ASP CB C 40.181 0.2 1 324 743 89 ASP N N 121.515 0.1 1 325 744 90 PHE H H 8.462 0.02 1 326 744 90 PHE CA C 57.211 0.2 1 327 744 90 PHE CB C 38.541 0.2 1 328 744 90 PHE N N 122.705 0.1 1 329 745 91 GLY H H 8.682 0.02 1 330 745 91 GLY CA C 46.951 0.2 1 331 745 91 GLY N N 110.985 0.1 1 332 746 92 MET CA C 55.091 0.2 1 333 746 92 MET CB C 31.421 0.2 1 334 747 93 LYS H H 7.822 0.02 1 335 747 93 LYS CA C 55.571 0.2 1 336 747 93 LYS CB C 32.341 0.2 1 337 747 93 LYS N N 120.775 0.1 1 338 748 94 LYS H H 8.132 0.02 1 339 748 94 LYS CA C 53.621 0.2 1 340 748 94 LYS CB C 30.811 0.2 1 341 748 94 LYS N N 122.025 0.1 1 342 750 96 PRO CA C 61.931 0.2 1 343 750 96 PRO CB C 31.111 0.2 1 344 751 97 LEU H H 8.372 0.02 1 345 751 97 LEU CA C 54.311 0.2 1 346 751 97 LEU CB C 42.101 0.2 1 347 751 97 LEU N N 123.705 0.1 1 348 752 98 LEU H H 7.892 0.02 1 349 752 98 LEU CA C 52.461 0.2 1 350 752 98 LEU CB C 38.351 0.2 1 351 752 98 LEU N N 122.995 0.1 1 352 753 99 ASN H H 7.342 0.02 1 353 753 99 ASN CA C 51.201 0.2 1 354 753 99 ASN CB C 38.591 0.2 1 355 753 99 ASN N N 113.675 0.1 1 356 754 100 ASN H H 7.462 0.02 1 357 754 100 ASN CA C 51.611 0.2 1 358 754 100 ASN CB C 39.971 0.2 1 359 754 100 ASN N N 112.575 0.1 1 360 755 101 ALA H H 8.982 0.02 1 361 755 101 ALA CA C 54.791 0.2 1 362 755 101 ALA CB C 17.631 0.2 1 363 755 101 ALA N N 123.745 0.1 1 364 756 102 ASP H H 8.372 0.02 1 365 756 102 ASP CA C 57.081 0.2 1 366 756 102 ASP CB C 39.431 0.2 1 367 756 102 ASP N N 118.265 0.1 1 368 757 103 SER H H 8.262 0.02 1 369 757 103 SER CA C 61.571 0.2 1 370 757 103 SER CB C 62.381 0.2 1 371 757 103 SER N N 116.905 0.1 1 372 758 104 VAL H H 7.372 0.02 1 373 758 104 VAL CA C 66.731 0.2 1 374 758 104 VAL CB C 30.421 0.2 1 375 758 104 VAL N N 122.055 0.1 1 376 759 105 GLN H H 8.052 0.02 1 377 759 105 GLN CA C 58.641 0.2 1 378 759 105 GLN CB C 27.111 0.2 1 379 759 105 GLN N N 118.315 0.1 1 380 760 106 ALA H H 8.092 0.02 1 381 760 106 ALA CA C 54.651 0.2 1 382 760 106 ALA CB C 17.531 0.2 1 383 760 106 ALA N N 120.715 0.1 1 384 761 107 LYS H H 8.012 0.02 1 385 761 107 LYS CA C 56.051 0.2 1 386 761 107 LYS CB C 30.441 0.2 1 387 761 107 LYS N N 115.795 0.1 1 388 762 108 ALA H H 8.542 0.02 1 389 762 108 ALA CA C 55.591 0.2 1 390 762 108 ALA CB C 15.781 0.2 1 391 762 108 ALA N N 124.835 0.1 1 392 763 109 GLU H H 7.752 0.02 1 393 763 109 GLU CA C 58.981 0.2 1 394 763 109 GLU CB C 28.491 0.2 1 395 763 109 GLU N N 116.725 0.1 1 396 764 110 MET H H 7.392 0.02 1 397 764 110 MET CA C 58.841 0.2 1 398 764 110 MET CB C 31.321 0.2 1 399 764 110 MET N N 118.655 0.1 1 400 765 111 LEU H H 8.162 0.02 1 401 765 111 LEU CA C 57.981 0.2 1 402 765 111 LEU CB C 39.891 0.2 1 403 765 111 LEU N N 120.445 0.1 1 404 766 112 ASP H H 8.642 0.02 1 405 766 112 ASP CA C 57.021 0.2 1 406 766 112 ASP CB C 39.651 0.2 1 407 766 112 ASP N N 119.445 0.1 1 408 767 113 ASN H H 7.622 0.02 1 409 767 113 ASN CA C 55.551 0.2 1 410 767 113 ASN CB C 38.321 0.2 1 411 767 113 ASN N N 117.325 0.1 1 412 768 114 LEU H H 8.822 0.02 1 413 768 114 LEU CA C 57.711 0.2 1 414 768 114 LEU CB C 40.111 0.2 1 415 768 114 LEU N N 120.955 0.1 1 416 769 115 LEU H H 8.722 0.02 1 417 769 115 LEU CA C 58.271 0.2 1 418 769 115 LEU CB C 41.081 0.2 1 419 769 115 LEU N N 119.715 0.1 1 420 770 116 ASP H H 7.142 0.02 1 421 770 116 ASP CA C 57.741 0.2 1 422 770 116 ASP CB C 40.021 0.2 1 423 770 116 ASP N N 118.465 0.1 1 424 771 117 ILE H H 8.482 0.02 1 425 771 117 ILE CA C 65.971 0.2 1 426 771 117 ILE CB C 37.151 0.2 1 427 771 117 ILE N N 127.335 0.1 1 428 772 118 GLU H H 8.682 0.02 1 429 772 118 GLU CA C 60.691 0.2 1 430 772 118 GLU CB C 27.011 0.2 1 431 772 118 GLU N N 121.165 0.1 1 432 773 119 VAL H H 7.572 0.02 1 433 773 119 VAL CA C 65.951 0.2 1 434 773 119 VAL CB C 30.581 0.2 1 435 773 119 VAL N N 118.525 0.1 1 436 774 120 ALA H H 7.972 0.02 1 437 774 120 ALA CA C 55.391 0.2 1 438 774 120 ALA CB C 18.171 0.2 1 439 775 121 TYR H H 9.202 0.02 1 440 775 121 TYR CA C 62.381 0.2 1 441 775 121 TYR CB C 37.401 0.2 1 442 775 121 TYR N N 117.925 0.1 1 443 776 122 SER H H 8.742 0.02 1 444 776 122 SER CA C 61.551 0.2 1 445 776 122 SER CB C 62.271 0.2 1 446 776 122 SER N N 115.185 0.1 1 447 777 123 LEU H H 8.132 0.02 1 448 777 123 LEU CA C 56.961 0.2 1 449 777 123 LEU CB C 41.361 0.2 1 450 777 123 LEU N N 122.795 0.1 1 451 778 124 LEU H H 7.912 0.02 1 452 778 124 LEU CA C 56.771 0.2 1 453 778 124 LEU CB C 41.381 0.2 1 454 778 124 LEU N N 119.865 0.1 1 455 779 125 ARG H H 7.772 0.02 1 456 779 125 ARG CA C 56.371 0.2 1 457 779 125 ARG CB C 29.031 0.2 1 458 779 125 ARG N N 117.065 0.1 1 459 780 126 GLY H H 7.742 0.02 1 460 780 126 GLY CA C 45.151 0.2 1 461 780 126 GLY N N 108.065 0.1 1 462 781 127 GLY H H 7.992 0.02 1 463 781 127 GLY CA C 44.791 0.2 1 464 781 127 GLY N N 107.855 0.1 1 465 782 128 SER H H 8.262 0.02 1 466 782 128 SER CA C 57.351 0.2 1 467 782 128 SER CB C 63.501 0.2 1 468 782 128 SER N N 115.295 0.1 1 469 783 129 ASP H H 8.442 0.02 1 470 783 129 ASP CA C 54.191 0.2 1 471 783 129 ASP CB C 40.661 0.2 1 472 783 129 ASP N N 122.955 0.1 1 473 784 130 ASP H H 8.162 0.02 1 474 784 130 ASP CA C 53.261 0.2 1 475 784 130 ASP CB C 40.631 0.2 1 476 784 130 ASP N N 120.655 0.1 1 477 785 131 SER H H 8.582 0.02 1 478 785 131 SER CA C 59.211 0.2 1 479 785 131 SER CB C 63.121 0.2 1 480 785 131 SER N N 119.495 0.1 1 481 786 132 SER H H 8.672 0.02 1 482 786 132 SER CA C 58.961 0.2 1 483 786 132 SER CB C 63.351 0.2 1 484 786 132 SER N N 117.375 0.1 1 485 787 133 LYS H H 7.442 0.02 1 486 787 133 LYS CA C 55.011 0.2 1 487 787 133 LYS CB C 33.881 0.2 1 488 787 133 LYS N N 122.205 0.1 1 489 788 134 ASP H H 8.952 0.02 1 490 788 134 ASP CA C 52.241 0.2 1 491 788 134 ASP CB C 42.731 0.2 1 492 788 134 ASP N N 125.555 0.1 1 493 789 135 PRO CA C 64.941 0.2 1 494 789 135 PRO CB C 31.771 0.2 1 495 790 136 ILE H H 8.922 0.02 1 496 790 136 ILE CA C 63.701 0.2 1 497 790 136 ILE CB C 36.271 0.2 1 498 790 136 ILE N N 117.935 0.1 1 499 791 137 ASP H H 7.342 0.02 1 500 791 137 ASP CA C 57.161 0.2 1 501 791 137 ASP CB C 39.201 0.2 1 502 791 137 ASP N N 121.055 0.1 1 503 792 138 VAL H H 7.802 0.02 1 504 792 138 VAL CA C 65.681 0.2 1 505 792 138 VAL CB C 31.111 0.2 1 506 792 138 VAL N N 120.955 0.1 1 507 793 139 ASN H H 7.962 0.02 1 508 793 139 ASN CA C 55.351 0.2 1 509 793 139 ASN CB C 35.861 0.2 1 510 793 139 ASN N N 118.655 0.1 1 511 794 140 TYR H H 8.502 0.02 1 512 794 140 TYR CA C 61.241 0.2 1 513 794 140 TYR CB C 38.231 0.2 1 514 794 140 TYR N N 119.095 0.1 1 515 795 141 GLU H H 8.292 0.02 1 516 795 141 GLU CA C 59.081 0.2 1 517 795 141 GLU CB C 28.501 0.2 1 518 795 141 GLU N N 120.765 0.1 1 519 796 142 LYS H H 7.562 0.02 1 520 796 142 LYS CA C 58.001 0.2 1 521 796 142 LYS CB C 32.271 0.2 1 522 796 142 LYS N N 117.095 0.1 1 523 797 143 LEU H H 7.412 0.02 1 524 797 143 LEU CA C 55.241 0.2 1 525 797 143 LEU CB C 40.811 0.2 1 526 797 143 LEU N N 113.595 0.1 1 527 798 144 LYS H H 7.502 0.02 1 528 798 144 LYS CA C 56.591 0.2 1 529 798 144 LYS CB C 29.131 0.2 1 530 798 144 LYS N N 114.295 0.1 1 531 799 145 THR H H 8.342 0.02 1 532 799 145 THR CA C 61.841 0.2 1 533 799 145 THR CB C 72.411 0.2 1 534 799 145 THR N N 114.325 0.1 1 535 800 146 ASP H H 8.282 0.02 1 536 800 146 ASP CA C 53.961 0.2 1 537 800 146 ASP CB C 42.271 0.2 1 538 800 146 ASP N N 127.875 0.1 1 539 801 147 ILE H H 8.062 0.02 1 540 801 147 ILE CA C 61.251 0.2 1 541 801 147 ILE CB C 38.361 0.2 1 542 801 147 ILE N N 125.905 0.1 1 543 802 148 LYS H H 8.782 0.02 1 544 802 148 LYS CA C 53.501 0.2 1 545 802 148 LYS CB C 35.531 0.2 1 546 802 148 LYS N N 125.795 0.1 1 547 803 149 VAL H H 9.152 0.02 1 548 803 149 VAL CA C 62.871 0.2 1 549 803 149 VAL CB C 31.551 0.2 1 550 803 149 VAL N N 123.435 0.1 1 551 804 150 VAL H H 8.642 0.02 1 552 804 150 VAL CA C 61.751 0.2 1 553 804 150 VAL CB C 31.101 0.2 1 554 804 150 VAL N N 130.935 0.1 1 555 805 151 ASP H H 8.762 0.02 1 556 805 151 ASP CA C 54.651 0.2 1 557 805 151 ASP CB C 41.431 0.2 1 558 805 151 ASP N N 128.085 0.1 1 559 806 152 ARG H H 8.762 0.02 1 560 806 152 ARG CA C 58.711 0.2 1 561 806 152 ARG CB C 29.191 0.2 1 562 806 152 ARG N N 126.745 0.1 1 563 807 153 ASP H H 8.482 0.02 1 564 807 153 ASP CA C 53.371 0.2 1 565 807 153 ASP CB C 40.031 0.2 1 566 807 153 ASP N N 117.415 0.1 1 567 808 154 SER H H 7.632 0.02 1 568 808 154 SER CB C 65.771 0.2 1 569 808 154 SER N N 115.215 0.1 1 570 809 155 GLU H H 8.972 0.02 1 571 809 155 GLU CA C 57.801 0.2 1 572 809 155 GLU CB C 28.631 0.2 1 573 809 155 GLU N N 123.615 0.1 1 574 810 156 GLU H H 8.622 0.02 1 575 810 156 GLU CA C 59.281 0.2 1 576 810 156 GLU CB C 28.921 0.2 1 577 810 156 GLU N N 117.785 0.1 1 578 811 157 ALA H H 7.392 0.02 1 579 811 157 ALA CA C 54.651 0.2 1 580 811 157 ALA CB C 18.001 0.2 1 581 811 157 ALA N N 119.475 0.1 1 582 812 158 GLU H H 7.752 0.02 1 583 812 158 GLU CA C 59.021 0.2 1 584 812 158 GLU CB C 28.241 0.2 1 585 812 158 GLU N N 118.215 0.1 1 586 813 159 ILE H H 8.002 0.02 1 587 813 159 ILE CA C 64.741 0.2 1 588 813 159 ILE CB C 37.181 0.2 1 589 813 159 ILE N N 120.235 0.1 1 590 814 160 ILE H H 7.702 0.02 1 591 814 160 ILE CA C 65.411 0.2 1 592 814 160 ILE CB C 36.731 0.2 1 593 814 160 ILE N N 119.775 0.1 1 594 815 161 ARG H H 8.812 0.02 1 595 815 161 ARG CA C 60.991 0.2 1 596 815 161 ARG CB C 29.971 0.2 1 597 815 161 ARG N N 118.095 0.1 1 598 816 162 LYS H H 8.162 0.02 1 599 816 162 LYS CA C 59.621 0.2 1 600 816 162 LYS CB C 31.461 0.2 1 601 816 162 LYS N N 121.645 0.1 1 602 817 163 TYR H H 8.422 0.02 1 603 817 163 TYR CA C 56.971 0.2 1 604 817 163 TYR CB C 37.361 0.2 1 605 817 163 TYR N N 122.265 0.1 1 606 818 164 VAL H H 8.392 0.02 1 607 818 164 VAL CA C 65.841 0.2 1 608 818 164 VAL CB C 31.081 0.2 1 609 818 164 VAL N N 119.425 0.1 1 610 819 165 LYS H H 8.132 0.02 1 611 819 165 LYS CA C 58.531 0.2 1 612 819 165 LYS CB C 31.961 0.2 1 613 819 165 LYS N N 117.225 0.1 1 614 820 166 ASN H H 9.212 0.02 1 615 820 166 ASN CA C 54.411 0.2 1 616 820 166 ASN CB C 37.461 0.2 1 617 820 166 ASN N N 115.425 0.1 1 618 821 167 THR H H 7.442 0.02 1 619 821 167 THR CA C 61.521 0.2 1 620 821 167 THR CB C 69.491 0.2 1 621 821 167 THR N N 105.725 0.1 1 622 822 168 HIS H H 7.122 0.02 1 623 822 168 HIS CA C 55.311 0.2 1 624 822 168 HIS CB C 30.291 0.2 1 625 822 168 HIS N N 120.155 0.1 1 626 828 174 ALA H H 8.462 0.02 1 627 828 174 ALA CA C 52.451 0.2 1 628 828 174 ALA CB C 18.471 0.2 1 629 828 174 ALA N N 122.395 0.1 1 630 829 175 TYR H H 6.932 0.02 1 631 829 175 TYR CA C 54.601 0.2 1 632 829 175 TYR CB C 38.711 0.2 1 633 829 175 TYR N N 111.575 0.1 1 634 830 176 ASP H H 8.282 0.02 1 635 830 176 ASP CA C 52.261 0.2 1 636 830 176 ASP CB C 43.371 0.2 1 637 830 176 ASP N N 119.385 0.1 1 638 831 177 LEU H H 8.642 0.02 1 639 831 177 LEU CA C 53.141 0.2 1 640 831 177 LEU CB C 44.601 0.2 1 641 831 177 LEU N N 120.765 0.1 1 642 832 178 GLU H H 8.612 0.02 1 643 832 178 GLU CA C 53.751 0.2 1 644 832 178 GLU CB C 32.421 0.2 1 645 832 178 GLU N N 122.065 0.1 1 646 833 179 VAL H H 9.112 0.02 1 647 833 179 VAL CA C 63.081 0.2 1 648 833 179 VAL CB C 30.491 0.2 1 649 833 179 VAL N N 125.665 0.1 1 650 834 180 ILE H H 8.972 0.02 1 651 834 180 ILE CA C 62.221 0.2 1 652 834 180 ILE CB C 36.921 0.2 1 653 834 180 ILE N N 129.355 0.1 1 654 835 181 ASP H H 7.252 0.02 1 655 835 181 ASP CA C 53.571 0.2 1 656 835 181 ASP CB C 47.681 0.2 1 657 835 181 ASP N N 114.345 0.1 1 658 836 182 ILE H H 8.602 0.02 1 659 836 182 ILE CA C 60.541 0.2 1 660 836 182 ILE CB C 39.871 0.2 1 661 836 182 ILE N N 119.375 0.1 1 662 837 183 PHE H H 9.402 0.02 1 663 837 183 PHE CA C 55.021 0.2 1 664 837 183 PHE CB C 39.731 0.2 1 665 837 183 PHE N N 123.685 0.1 1 666 838 184 LYS H H 9.642 0.02 1 667 838 184 LYS CA C 55.141 0.2 1 668 838 184 LYS CB C 33.361 0.2 1 669 838 184 LYS N N 126.415 0.1 1 670 839 185 ILE H H 7.832 0.02 1 671 839 185 ILE CA C 57.821 0.2 1 672 839 185 ILE CB C 40.621 0.2 1 673 839 185 ILE N N 120.095 0.1 1 674 840 186 GLU H H 8.122 0.02 1 675 840 186 GLU CA C 54.721 0.2 1 676 840 186 GLU CB C 30.961 0.2 1 677 840 186 GLU N N 119.965 0.1 1 678 841 187 ARG H H 9.662 0.02 1 679 841 187 ARG CA C 56.891 0.2 1 680 841 187 ARG CB C 29.851 0.2 1 681 841 187 ARG N N 131.115 0.1 1 682 842 188 GLU H H 8.832 0.02 1 683 842 188 GLU CA C 58.421 0.2 1 684 842 188 GLU CB C 28.691 0.2 1 685 842 188 GLU N N 127.935 0.1 1 686 843 189 GLY H H 9.112 0.02 1 687 843 189 GLY CA C 45.711 0.2 1 688 843 189 GLY N N 114.605 0.1 1 689 844 190 GLU H H 7.782 0.02 1 690 844 190 GLU CA C 60.131 0.2 1 691 844 190 GLU CB C 31.461 0.2 1 692 844 190 GLU N N 124.565 0.1 1 693 845 191 CYS H H 9.102 0.02 1 694 845 191 CYS CA C 62.591 0.2 1 695 845 191 CYS CB C 25.631 0.2 1 696 845 191 CYS N N 118.085 0.1 1 697 846 192 GLN H H 8.402 0.02 1 698 846 192 GLN CA C 58.601 0.2 1 699 846 192 GLN CB C 27.061 0.2 1 700 846 192 GLN N N 119.565 0.1 1 701 847 193 ARG H H 7.552 0.02 1 702 847 193 ARG CA C 58.071 0.2 1 703 847 193 ARG CB C 29.761 0.2 1 704 847 193 ARG N N 120.295 0.1 1 705 848 194 TYR H H 8.142 0.02 1 706 848 194 TYR CA C 57.751 0.2 1 707 848 194 TYR CB C 39.211 0.2 1 708 848 194 TYR N N 118.115 0.1 1 709 849 195 LYS H H 7.222 0.02 1 710 849 195 LYS CA C 61.091 0.2 1 711 849 195 LYS CB C 29.861 0.2 1 712 849 195 LYS N N 117.925 0.1 1 713 850 196 PRO CB C 29.911 0.2 1 714 851 197 PHE H H 8.142 0.02 1 715 851 197 PHE CA C 59.671 0.2 1 716 851 197 PHE CB C 37.791 0.2 1 717 851 197 PHE N N 115.745 0.1 1 718 852 198 LYS H H 7.342 0.02 1 719 852 198 LYS CA C 57.671 0.2 1 720 852 198 LYS CB C 31.321 0.2 1 721 852 198 LYS N N 119.905 0.1 1 722 853 199 GLN H H 6.972 0.02 1 723 853 199 GLN CA C 54.371 0.2 1 724 853 199 GLN CB C 28.301 0.2 1 725 853 199 GLN N N 110.725 0.1 1 726 854 200 LEU H H 7.562 0.02 1 727 854 200 LEU CA C 54.951 0.2 1 728 854 200 LEU CB C 41.661 0.2 1 729 854 200 LEU N N 123.955 0.1 1 730 855 201 HIS H H 7.772 0.02 1 731 855 201 HIS CA C 54.931 0.2 1 732 855 201 HIS CB C 30.281 0.2 1 733 855 201 HIS N N 118.575 0.1 1 734 856 202 ASN H H 8.632 0.02 1 735 856 202 ASN CA C 53.211 0.2 1 736 856 202 ASN CB C 36.291 0.2 1 737 856 202 ASN N N 112.725 0.1 1 738 857 203 ARG H H 8.012 0.02 1 739 857 203 ARG CA C 54.901 0.2 1 740 857 203 ARG CB C 29.671 0.2 1 741 857 203 ARG N N 118.745 0.1 1 742 858 204 ARG H H 8.432 0.02 1 743 858 204 ARG CA C 53.671 0.2 1 744 858 204 ARG CB C 34.521 0.2 1 745 858 204 ARG N N 121.855 0.1 1 746 859 205 LEU H H 8.102 0.02 1 747 859 205 LEU CA C 53.051 0.2 1 748 859 205 LEU CB C 41.911 0.2 1 749 859 205 LEU N N 125.005 0.1 1 750 860 206 LEU H H 8.782 0.02 1 751 860 206 LEU CA C 53.061 0.2 1 752 860 206 LEU CB C 45.761 0.2 1 753 860 206 LEU N N 125.955 0.1 1 754 861 207 TRP H H 8.622 0.02 1 755 861 207 TRP CA C 55.901 0.2 1 756 861 207 TRP CB C 32.251 0.2 1 757 861 207 TRP N N 119.395 0.1 1 758 862 208 HIS H H 9.012 0.02 1 759 862 208 HIS CA C 56.801 0.2 1 760 862 208 HIS CB C 31.071 0.2 1 761 862 208 HIS N N 117.825 0.1 1 762 863 209 GLY H H 8.232 0.02 1 763 863 209 GLY CA C 43.571 0.2 1 764 863 209 GLY N N 114.975 0.1 1 765 864 210 SER H H 7.362 0.02 1 766 864 210 SER CA C 57.731 0.2 1 767 864 210 SER CB C 64.061 0.2 1 768 864 210 SER N N 111.225 0.1 1 769 865 211 ARG H H 7.972 0.02 1 770 865 211 ARG CA C 56.741 0.2 1 771 865 211 ARG CB C 30.261 0.2 1 772 865 211 ARG N N 121.385 0.1 1 773 866 212 THR H H 9.352 0.02 1 774 866 212 THR CA C 66.801 0.2 1 775 866 212 THR CB C 67.991 0.2 1 776 866 212 THR N N 118.685 0.1 1 777 867 213 THR H H 7.392 0.02 1 778 867 213 THR CA C 62.771 0.2 1 779 867 213 THR CB C 68.031 0.2 1 780 867 213 THR N N 106.865 0.1 1 781 868 214 ASN H H 7.902 0.02 1 782 868 214 ASN CA C 53.931 0.2 1 783 868 214 ASN CB C 38.341 0.2 1 784 868 214 ASN N N 118.105 0.1 1 785 869 215 PHE H H 7.772 0.02 1 786 869 215 PHE CA C 63.791 0.2 1 787 869 215 PHE CB C 38.991 0.2 1 788 869 215 PHE N N 117.795 0.1 1 789 870 216 ALA H H 9.472 0.02 1 790 870 216 ALA CA C 55.241 0.2 1 791 870 216 ALA CB C 15.681 0.2 1 792 870 216 ALA N N 125.435 0.1 1 793 871 217 GLY H H 8.892 0.02 1 794 871 217 GLY CA C 46.301 0.2 1 795 871 217 GLY N N 109.305 0.1 1 796 872 218 ILE H H 8.192 0.02 1 797 872 218 ILE CA C 64.731 0.2 1 798 872 218 ILE CB C 37.201 0.2 1 799 872 218 ILE N N 121.785 0.1 1 800 873 219 LEU H H 8.612 0.02 1 801 873 219 LEU CA C 57.671 0.2 1 802 873 219 LEU CB C 39.411 0.2 1 803 873 219 LEU N N 116.195 0.1 1 804 874 220 SER H H 7.952 0.02 1 805 874 220 SER CA C 61.291 0.2 1 806 874 220 SER CB C 63.291 0.2 1 807 874 220 SER N N 112.205 0.1 1 808 875 221 GLN H H 8.442 0.02 1 809 875 221 GLN CA C 55.341 0.2 1 810 875 221 GLN CB C 29.031 0.2 1 811 875 221 GLN N N 117.325 0.1 1 812 876 222 GLY H H 7.842 0.02 1 813 876 222 GLY CA C 44.081 0.2 1 814 876 222 GLY N N 113.775 0.1 1 815 877 223 LEU H H 8.662 0.02 1 816 877 223 LEU CA C 54.931 0.2 1 817 877 223 LEU CB C 39.681 0.2 1 818 877 223 LEU N N 117.365 0.1 1 819 878 224 ARG H H 8.652 0.02 1 820 878 224 ARG CA C 54.601 0.2 1 821 878 224 ARG CB C 32.971 0.2 1 822 878 224 ARG N N 124.485 0.1 1 823 879 225 ILE H H 7.582 0.02 1 824 879 225 ILE CA C 59.911 0.2 1 825 879 225 ILE CB C 38.141 0.2 1 826 879 225 ILE N N 119.155 0.1 1 827 880 226 ALA H H 8.282 0.02 1 828 880 226 ALA CA C 50.781 0.2 1 829 880 226 ALA CB C 16.151 0.2 1 830 880 226 ALA N N 130.555 0.1 1 831 882 228 PRO CA C 65.221 0.2 1 832 882 228 PRO CB C 31.131 0.2 1 833 883 229 GLU H H 9.332 0.02 1 834 883 229 GLU CA C 58.501 0.2 1 835 883 229 GLU CB C 28.861 0.2 1 836 883 229 GLU N N 113.685 0.1 1 837 884 230 ALA H H 7.412 0.02 1 838 884 230 ALA CA C 49.661 0.2 1 839 884 230 ALA CB C 17.851 0.2 1 840 884 230 ALA N N 119.605 0.1 1 841 885 231 PRO CA C 61.801 0.2 1 842 885 231 PRO CB C 30.441 0.2 1 843 886 232 VAL H H 9.042 0.02 1 844 886 232 VAL CA C 64.691 0.2 1 845 886 232 VAL CB C 30.631 0.2 1 846 886 232 VAL N N 124.225 0.1 1 847 887 233 THR H H 7.382 0.02 1 848 887 233 THR CA C 62.361 0.2 1 849 887 233 THR CB C 67.961 0.2 1 850 887 233 THR N N 107.175 0.1 1 851 888 234 GLY H H 8.012 0.02 1 852 888 234 GLY CA C 44.841 0.2 1 853 888 234 GLY N N 108.005 0.1 1 854 889 235 TYR H H 7.142 0.02 1 855 889 235 TYR CA C 56.601 0.2 1 856 889 235 TYR CB C 40.031 0.2 1 857 889 235 TYR N N 116.995 0.1 1 858 890 236 MET H H 9.302 0.02 1 859 890 236 MET CA C 59.601 0.2 1 860 890 236 MET CB C 32.821 0.2 1 861 890 236 MET N N 126.015 0.1 1 862 891 237 PHE H H 8.702 0.02 1 863 891 237 PHE CA C 56.441 0.2 1 864 891 237 PHE CB C 38.661 0.2 1 865 891 237 PHE N N 112.775 0.1 1 866 892 238 GLY H H 7.932 0.02 1 867 892 238 GLY CA C 43.691 0.2 1 868 892 238 GLY N N 104.755 0.1 1 869 893 239 LYS H H 9.102 0.02 1 870 893 239 LYS CA C 57.031 0.2 1 871 893 239 LYS CB C 28.851 0.2 1 872 893 239 LYS N N 121.385 0.1 1 873 894 240 GLY H H 7.082 0.02 1 874 894 240 GLY CA C 43.551 0.2 1 875 894 240 GLY N N 110.675 0.1 1 876 895 241 ILE H H 8.682 0.02 1 877 895 241 ILE CA C 60.701 0.2 1 878 895 241 ILE CB C 37.671 0.2 1 879 895 241 ILE N N 121.515 0.1 1 880 896 242 TYR H H 8.742 0.02 1 881 896 242 TYR CA C 57.821 0.2 1 882 896 242 TYR CB C 38.181 0.2 1 883 896 242 TYR N N 127.135 0.1 1 884 897 243 PHE H H 9.962 0.02 1 885 897 243 PHE CA C 56.741 0.2 1 886 897 243 PHE CB C 45.081 0.2 1 887 897 243 PHE N N 120.875 0.1 1 888 898 244 ALA H H 9.212 0.02 1 889 898 244 ALA CA C 51.181 0.2 1 890 898 244 ALA CB C 22.361 0.2 1 891 898 244 ALA N N 124.155 0.1 1 892 899 245 ASP H H 9.182 0.02 1 893 899 245 ASP CA C 52.851 0.2 1 894 899 245 ASP CB C 42.801 0.2 1 895 899 245 ASP N N 116.965 0.1 1 896 900 246 MET H H 7.182 0.02 1 897 900 246 MET CA C 53.911 0.2 1 898 900 246 MET CB C 33.771 0.2 1 899 900 246 MET N N 112.845 0.1 1 900 901 247 VAL H H 8.302 0.02 1 901 901 247 VAL CA C 63.781 0.2 1 902 901 247 VAL CB C 29.591 0.2 1 903 901 247 VAL N N 126.375 0.1 1 904 902 248 SER H H 7.102 0.02 1 905 902 248 SER CA C 60.371 0.2 1 906 902 248 SER CB C 62.081 0.2 1 907 902 248 SER N N 113.415 0.1 1 908 903 249 LYS H H 6.672 0.02 1 909 903 249 LYS CA C 56.971 0.2 1 910 903 249 LYS CB C 30.811 0.2 1 911 903 249 LYS N N 119.065 0.1 1 912 904 250 SER H H 6.712 0.02 1 913 904 250 SER CA C 61.191 0.2 1 914 904 250 SER CB C 63.821 0.2 1 915 904 250 SER N N 112.225 0.1 1 916 905 251 ALA H H 8.852 0.02 1 917 905 251 ALA CA C 53.721 0.2 1 918 905 251 ALA CB C 16.581 0.2 1 919 905 251 ALA N N 122.205 0.1 1 920 906 252 ASN H H 7.302 0.02 1 921 906 252 ASN CA C 54.931 0.2 1 922 906 252 ASN CB C 37.501 0.2 1 923 906 252 ASN N N 116.175 0.1 1 924 907 253 TYR H H 7.652 0.02 1 925 907 253 TYR CA C 58.701 0.2 1 926 907 253 TYR CB C 36.541 0.2 1 927 907 253 TYR N N 116.805 0.1 1 928 908 254 CYS H H 7.432 0.02 1 929 908 254 CYS CA C 60.681 0.2 1 930 908 254 CYS CB C 27.651 0.2 1 931 908 254 CYS N N 116.625 0.1 1 932 909 255 HIS H H 7.542 0.02 1 933 909 255 HIS CA C 56.471 0.2 1 934 909 255 HIS CB C 26.351 0.2 1 935 909 255 HIS N N 113.065 0.1 1 936 910 256 THR H H 7.322 0.02 1 937 910 256 THR CA C 60.481 0.2 1 938 910 256 THR CB C 70.231 0.2 1 939 910 256 THR N N 108.415 0.1 1 940 911 257 SER H H 8.032 0.02 1 941 911 257 SER CA C 57.081 0.2 1 942 911 257 SER CB C 65.171 0.2 1 943 911 257 SER N N 113.465 0.1 1 944 912 258 GLN H H 8.322 0.02 1 945 912 258 GLN CA C 59.021 0.2 1 946 912 258 GLN CB C 27.041 0.2 1 947 912 258 GLN N N 118.935 0.1 1 948 913 259 GLY H H 8.042 0.02 1 949 913 259 GLY CA C 45.101 0.2 1 950 913 259 GLY N N 104.335 0.1 1 951 914 260 ASP H H 7.232 0.02 1 952 914 260 ASP CA C 51.771 0.2 1 953 914 260 ASP CB C 40.361 0.2 1 954 914 260 ASP N N 119.405 0.1 1 955 915 261 PRO CA C 64.781 0.2 1 956 915 261 PRO CB C 30.961 0.2 1 957 916 262 ILE H H 7.762 0.02 1 958 916 262 ILE CA C 58.241 0.2 1 959 916 262 ILE CB C 36.791 0.2 1 960 916 262 ILE N N 121.925 0.1 1 961 917 263 GLY H H 9.072 0.02 1 962 917 263 GLY CA C 42.911 0.2 1 963 917 263 GLY N N 113.305 0.1 1 964 918 264 LEU H H 9.572 0.02 1 965 918 264 LEU CA C 52.441 0.2 1 966 918 264 LEU CB C 43.661 0.2 1 967 918 264 LEU N N 121.025 0.1 1 968 919 265 ILE H H 8.312 0.02 1 969 919 265 ILE CA C 60.211 0.2 1 970 919 265 ILE CB C 38.081 0.2 1 971 919 265 ILE N N 114.885 0.1 1 972 921 267 LEU H H 8.842 0.02 1 973 921 267 LEU CA C 53.191 0.2 1 974 921 267 LEU CB C 45.071 0.2 1 975 921 267 LEU N N 118.465 0.1 1 976 922 268 GLY H H 9.472 0.02 1 977 922 268 GLY CA C 43.251 0.2 1 978 922 268 GLY N N 109.555 0.1 1 979 923 269 GLU H H 8.862 0.02 1 980 923 269 GLU CA C 55.271 0.2 1 981 923 269 GLU CB C 29.381 0.2 1 982 923 269 GLU N N 126.045 0.1 1 983 924 270 VAL H H 8.762 0.02 1 984 924 270 VAL CA C 59.861 0.2 1 985 924 270 VAL CB C 32.151 0.2 1 986 924 270 VAL N N 127.085 0.1 1 987 925 271 ALA H H 8.282 0.02 1 988 925 271 ALA CA C 50.741 0.2 1 989 925 271 ALA CB C 17.621 0.2 1 990 925 271 ALA N N 130.315 0.1 1 991 926 272 LEU H H 7.712 0.02 1 992 926 272 LEU CA C 55.581 0.2 1 993 926 272 LEU CB C 40.891 0.2 1 994 926 272 LEU N N 123.235 0.1 1 995 927 273 GLY H H 7.342 0.02 1 996 927 273 GLY CA C 45.331 0.2 1 997 927 273 GLY N N 104.635 0.1 1 998 928 274 ASN H H 11.662 0.02 1 999 928 274 ASN CA C 52.281 0.2 1 1000 928 274 ASN CB C 37.581 0.2 1 1001 928 274 ASN N N 128.165 0.1 1 1002 929 275 MET H H 8.912 0.02 1 1003 929 275 MET CA C 55.211 0.2 1 1004 929 275 MET CB C 32.631 0.2 1 1005 929 275 MET N N 125.515 0.1 1 1006 930 276 TYR H H 9.732 0.02 1 1007 930 276 TYR CA C 53.661 0.2 1 1008 930 276 TYR CB C 36.491 0.2 1 1009 930 276 TYR N N 128.375 0.1 1 1010 931 277 GLU H H 8.702 0.02 1 1011 931 277 GLU CA C 55.821 0.2 1 1012 931 277 GLU CB C 29.621 0.2 1 1013 931 277 GLU N N 128.445 0.1 1 1014 932 278 LEU H H 8.762 0.02 1 1015 932 278 LEU CA C 53.111 0.2 1 1016 932 278 LEU CB C 46.711 0.2 1 1017 932 278 LEU N N 124.585 0.1 1 1018 933 279 LYS H H 8.562 0.02 1 1019 933 279 LYS CA C 55.701 0.2 1 1020 933 279 LYS CB C 33.491 0.2 1 1021 933 279 LYS N N 117.815 0.1 1 1022 934 280 HIS H H 7.212 0.02 1 1023 934 280 HIS CA C 53.451 0.2 1 1024 934 280 HIS CB C 32.371 0.2 1 1025 934 280 HIS N N 112.645 0.1 1 1026 935 281 ALA H H 8.452 0.02 1 1027 935 281 ALA CA C 52.781 0.2 1 1028 935 281 ALA CB C 18.121 0.2 1 1029 935 281 ALA N N 121.905 0.1 1 1030 936 282 SER H H 6.952 0.02 1 1031 936 282 SER CA C 57.421 0.2 1 1032 936 282 SER CB C 65.141 0.2 1 1033 936 282 SER N N 115.815 0.1 1 1034 937 283 HIS CA C 54.951 0.2 1 1035 937 283 HIS CB C 27.061 0.2 1 1036 938 284 ILE H H 7.102 0.02 1 1037 938 284 ILE CA C 59.991 0.2 1 1038 938 284 ILE CB C 37.141 0.2 1 1039 938 284 ILE N N 126.425 0.1 1 1040 939 285 SER H H 8.732 0.02 1 1041 939 285 SER N N 119.795 0.1 1 1042 940 286 LYS H H 7.422 0.02 1 1043 940 286 LYS CA C 54.701 0.2 1 1044 940 286 LYS CB C 33.671 0.2 1 1045 940 286 LYS N N 120.795 0.1 1 1046 941 287 LEU H H 8.502 0.02 1 1047 941 287 LEU CA C 52.521 0.2 1 1048 941 287 LEU CB C 40.501 0.2 1 1049 941 287 LEU N N 125.165 0.1 1 1050 942 288 PRO CA C 61.801 0.2 1 1051 942 288 PRO CB C 31.031 0.2 1 1052 943 289 LYS H H 8.152 0.02 1 1053 943 289 LYS CA C 57.551 0.2 1 1054 943 289 LYS CB C 31.331 0.2 1 1055 943 289 LYS N N 121.645 0.1 1 1056 944 290 GLY H H 8.722 0.02 1 1057 944 290 GLY CA C 44.711 0.2 1 1058 944 290 GLY N N 113.315 0.1 1 1059 945 291 LYS H H 7.482 0.02 1 1060 945 291 LYS CA C 52.721 0.2 1 1061 945 291 LYS CB C 32.861 0.2 1 1062 945 291 LYS N N 116.295 0.1 1 1063 946 292 HIS H H 9.602 0.02 1 1064 946 292 HIS CA C 57.541 0.2 1 1065 946 292 HIS N N 117.705 0.1 1 1066 947 293 SER H H 8.262 0.02 1 1067 947 293 SER CA C 57.741 0.2 1 1068 947 293 SER CB C 64.581 0.2 1 1069 947 293 SER N N 113.665 0.1 1 1070 948 294 VAL H H 9.312 0.02 1 1071 948 294 VAL CA C 60.431 0.2 1 1072 948 294 VAL CB C 34.521 0.2 1 1073 948 294 VAL N N 120.535 0.1 1 1074 949 295 LYS H H 8.202 0.02 1 1075 949 295 LYS CA C 53.451 0.2 1 1076 949 295 LYS CB C 36.061 0.2 1 1077 949 295 LYS N N 125.775 0.1 1 1078 950 296 GLY H H 9.462 0.02 1 1079 950 296 GLY CA C 44.081 0.2 1 1080 950 296 GLY N N 115.555 0.1 1 1081 951 297 LEU H H 8.542 0.02 1 1082 951 297 LEU CA C 54.101 0.2 1 1083 951 297 LEU CB C 41.621 0.2 1 1084 951 297 LEU N N 125.075 0.1 1 1085 952 298 GLY H H 8.972 0.02 1 1086 952 298 GLY CA C 43.241 0.2 1 1087 952 298 GLY N N 109.425 0.1 1 1088 953 299 LYS H H 7.862 0.02 1 1089 953 299 LYS CA C 58.701 0.2 1 1090 953 299 LYS CB C 33.161 0.2 1 1091 953 299 LYS N N 120.945 0.1 1 1092 954 300 THR H H 7.702 0.02 1 1093 954 300 THR CA C 61.251 0.2 1 1094 954 300 THR CB C 69.791 0.2 1 1095 954 300 THR N N 116.565 0.1 1 1096 955 301 THR H H 9.202 0.02 1 1097 955 301 THR CA C 56.881 0.2 1 1098 955 301 THR CB C 72.511 0.2 1 1099 955 301 THR N N 120.935 0.1 1 1100 956 302 PRO CA C 63.611 0.2 1 1101 956 302 PRO CB C 31.661 0.2 1 1102 957 303 ASP H H 8.602 0.02 1 1103 957 303 ASP CA C 52.111 0.2 1 1104 957 303 ASP CB C 40.751 0.2 1 1105 957 303 ASP N N 126.135 0.1 1 1106 958 304 PRO CA C 64.021 0.2 1 1107 958 304 PRO CB C 31.101 0.2 1 1108 959 305 SER H H 8.512 0.02 1 1109 959 305 SER CA C 60.101 0.2 1 1110 959 305 SER CB C 62.691 0.2 1 1111 959 305 SER N N 115.195 0.1 1 1112 960 306 ALA H H 7.582 0.02 1 1113 960 306 ALA CA C 50.611 0.2 1 1114 960 306 ALA CB C 19.751 0.2 1 1115 960 306 ALA N N 123.495 0.1 1 1116 961 307 ASN H H 7.132 0.02 1 1117 961 307 ASN CA C 54.321 0.2 1 1118 961 307 ASN CB C 37.971 0.2 1 1119 961 307 ASN N N 116.655 0.1 1 1120 962 308 ILE H H 7.872 0.02 1 1121 962 308 ILE CA C 58.691 0.2 1 1122 962 308 ILE CB C 41.061 0.2 1 1123 962 308 ILE N N 117.065 0.1 1 1124 963 309 SER H H 8.222 0.02 1 1125 963 309 SER CA C 56.021 0.2 1 1126 963 309 SER CB C 63.881 0.2 1 1127 963 309 SER N N 115.655 0.1 1 1128 964 310 LEU H H 9.232 0.02 1 1129 964 310 LEU CA C 53.071 0.2 1 1130 964 310 LEU CB C 42.691 0.2 1 1131 964 310 LEU N N 128.835 0.1 1 1132 965 311 ASP H H 9.312 0.02 1 1133 965 311 ASP CA C 54.831 0.2 1 1134 965 311 ASP CB C 39.481 0.2 1 1135 965 311 ASP N N 127.885 0.1 1 1136 966 312 GLY H H 8.042 0.02 1 1137 966 312 GLY CA C 44.991 0.2 1 1138 966 312 GLY N N 102.415 0.1 1 1139 967 313 VAL H H 7.502 0.02 1 1140 967 313 VAL CA C 60.551 0.2 1 1141 967 313 VAL CB C 31.981 0.2 1 1142 967 313 VAL N N 121.685 0.1 1 1143 968 314 ASP H H 8.332 0.02 1 1144 968 314 ASP CA C 55.061 0.2 1 1145 968 314 ASP CB C 42.001 0.2 1 1146 968 314 ASP N N 126.545 0.1 1 1147 969 315 VAL H H 9.102 0.02 1 1148 969 315 VAL CA C 58.721 0.2 1 1149 969 315 VAL CB C 31.411 0.2 1 1150 969 315 VAL N N 123.545 0.1 1 1151 970 316 PRO CA C 60.901 0.2 1 1152 970 316 PRO CB C 28.241 0.2 1 1153 971 317 LEU H H 6.852 0.02 1 1154 971 317 LEU CA C 53.161 0.2 1 1155 971 317 LEU CB C 40.021 0.2 1 1156 971 317 LEU N N 111.845 0.1 1 1157 972 318 GLY H H 8.632 0.02 1 1158 972 318 GLY CA C 45.591 0.2 1 1159 972 318 GLY N N 106.285 0.1 1 1160 973 319 THR H H 7.662 0.02 1 1161 973 319 THR CA C 61.211 0.2 1 1162 973 319 THR CB C 69.551 0.2 1 1163 973 319 THR N N 108.235 0.1 1 1164 974 320 GLY H H 8.352 0.02 1 1165 974 320 GLY CA C 46.321 0.2 1 1166 974 320 GLY N N 108.335 0.1 1 1167 975 321 ILE H H 9.332 0.02 1 1168 975 321 ILE CA C 59.151 0.2 1 1169 975 321 ILE CB C 42.531 0.2 1 1170 975 321 ILE N N 122.845 0.1 1 1171 976 322 SER H H 8.442 0.02 1 1172 976 322 SER CA C 58.161 0.2 1 1173 976 322 SER CB C 62.491 0.2 1 1174 976 322 SER N N 114.925 0.1 1 1175 977 323 SER H H 8.792 0.02 1 1176 977 323 SER CA C 58.241 0.2 1 1177 977 323 SER CB C 64.781 0.2 1 1178 977 323 SER N N 122.225 0.1 1 1179 978 324 GLY H H 8.422 0.02 1 1180 978 324 GLY CA C 45.141 0.2 1 1181 978 324 GLY N N 110.395 0.1 1 1182 979 325 VAL H H 7.702 0.02 1 1183 979 325 VAL CA C 61.631 0.2 1 1184 979 325 VAL CB C 30.351 0.2 1 1185 979 325 VAL N N 121.495 0.1 1 1186 980 326 ASN H H 8.552 0.02 1 1187 980 326 ASN N N 123.995 0.1 1 1188 981 327 ASP H H 8.912 0.02 1 1189 981 327 ASP CA C 53.051 0.2 1 1190 981 327 ASP CB C 38.311 0.2 1 1191 981 327 ASP N N 119.245 0.1 1 1192 982 328 THR H H 6.972 0.02 1 1193 982 328 THR CA C 57.641 0.2 1 1194 982 328 THR CB C 69.481 0.2 1 1195 982 328 THR N N 109.625 0.1 1 1196 983 329 SER H H 8.412 0.02 1 1197 983 329 SER CA C 58.091 0.2 1 1198 983 329 SER CB C 63.501 0.2 1 1199 983 329 SER N N 120.465 0.1 1 1200 984 330 LEU H H 8.232 0.02 1 1201 984 330 LEU CA C 54.231 0.2 1 1202 984 330 LEU CB C 40.471 0.2 1 1203 984 330 LEU N N 125.345 0.1 1 1204 985 331 LEU H H 8.872 0.02 1 1205 985 331 LEU CA C 57.551 0.2 1 1206 985 331 LEU CB C 41.701 0.2 1 1207 985 331 LEU N N 123.815 0.1 1 1208 986 332 TYR H H 7.212 0.02 1 1209 986 332 TYR CA C 55.521 0.2 1 1210 986 332 TYR CB C 41.441 0.2 1 1211 986 332 TYR N N 113.755 0.1 1 1212 987 333 ASN H H 10.432 0.02 1 1213 987 333 ASN CA C 52.661 0.2 1 1214 987 333 ASN CB C 38.551 0.2 1 1215 987 333 ASN N N 119.255 0.1 1 1216 988 334 GLU H H 8.472 0.02 1 1217 988 334 GLU CA C 55.211 0.2 1 1218 988 334 GLU CB C 33.551 0.2 1 1219 989 335 TYR H H 8.752 0.02 1 1220 989 335 TYR CA C 55.851 0.2 1 1221 989 335 TYR CB C 39.831 0.2 1 1222 989 335 TYR N N 120.585 0.1 1 1223 990 336 ILE H H 9.262 0.02 1 1224 990 336 ILE CA C 60.241 0.2 1 1225 990 336 ILE CB C 39.781 0.2 1 1226 990 336 ILE N N 123.425 0.1 1 1227 991 337 VAL H H 7.702 0.02 1 1228 991 337 VAL CA C 58.341 0.2 1 1229 991 337 VAL CB C 33.371 0.2 1 1230 991 337 VAL N N 113.325 0.1 1 1231 992 338 TYR H H 9.022 0.02 1 1232 992 338 TYR CA C 57.801 0.2 1 1233 992 338 TYR CB C 37.161 0.2 1 1234 992 338 TYR N N 118.155 0.1 1 1235 993 339 ASP H H 6.822 0.02 1 1236 993 339 ASP CA C 52.481 0.2 1 1237 993 339 ASP CB C 43.401 0.2 1 1238 993 339 ASP N N 119.765 0.1 1 1239 994 340 ILE H H 8.412 0.02 1 1240 994 340 ILE CA C 63.381 0.2 1 1241 994 340 ILE CB C 37.001 0.2 1 1242 994 340 ILE N N 120.795 0.1 1 1243 995 341 ALA H H 9.172 0.02 1 1244 995 341 ALA CA C 52.691 0.2 1 1245 995 341 ALA CB C 18.301 0.2 1 1246 995 341 ALA N N 123.155 0.1 1 1247 996 342 GLN H H 7.092 0.02 1 1248 996 342 GLN CA C 56.581 0.2 1 1249 996 342 GLN CB C 29.971 0.2 1 1250 996 342 GLN N N 112.825 0.1 1 1251 997 343 VAL H H 6.732 0.02 1 1252 997 343 VAL CA C 59.541 0.2 1 1253 997 343 VAL CB C 34.331 0.2 1 1254 997 343 VAL N N 115.895 0.1 1 1255 998 344 ASN H H 8.712 0.02 1 1256 998 344 ASN CA C 49.131 0.2 1 1257 998 344 ASN CB C 39.591 0.2 1 1258 998 344 ASN N N 124.955 0.1 1 1259 999 345 LEU H H 10.222 0.02 1 1260 999 345 LEU CA C 56.501 0.2 1 1261 999 345 LEU CB C 40.891 0.2 1 1262 999 345 LEU N N 128.845 0.1 1 1263 1000 346 LYS H H 8.112 0.02 1 1264 1000 346 LYS CA C 55.581 0.2 1 1265 1000 346 LYS CB C 35.401 0.2 1 1266 1000 346 LYS N N 118.015 0.1 1 1267 1001 347 TYR H H 8.302 0.02 1 1268 1001 347 TYR CA C 55.511 0.2 1 1269 1001 347 TYR N N 112.895 0.1 1 1270 1002 348 LEU H H 9.402 0.02 1 1271 1002 348 LEU CA C 55.001 0.2 1 1272 1002 348 LEU CB C 39.721 0.2 1 1273 1002 348 LEU N N 123.585 0.1 1 1274 1003 349 LEU H H 9.752 0.02 1 1275 1003 349 LEU CA C 54.201 0.2 1 1276 1003 349 LEU N N 127.355 0.1 1 1277 1004 350 LYS H H 8.652 0.02 1 1278 1004 350 LYS CA C 54.851 0.2 1 1279 1004 350 LYS N N 121.625 0.1 1 1280 1005 351 LEU H H 9.332 0.02 1 1281 1005 351 LEU CA C 53.031 0.2 1 1282 1005 351 LEU CB C 44.601 0.2 1 1283 1005 351 LEU N N 128.005 0.1 1 1284 1006 352 LYS H H 9.122 0.02 1 1285 1006 352 LYS CA C 54.391 0.2 1 1286 1006 352 LYS CB C 34.111 0.2 1 1287 1006 352 LYS N N 122.125 0.1 1 1288 1007 353 PHE H H 9.242 0.02 1 1289 1007 353 PHE CA C 55.461 0.2 1 1290 1007 353 PHE CB C 38.411 0.2 1 1291 1007 353 PHE N N 127.805 0.1 1 1292 1008 354 ASN H H 8.682 0.02 1 1293 1008 354 ASN CA C 51.361 0.2 1 1294 1008 354 ASN CB C 38.101 0.2 1 1295 1008 354 ASN N N 122.215 0.1 1 1296 1009 355 PHE H H 8.662 0.02 1 1297 1009 355 PHE CA C 59.711 0.2 1 1298 1009 355 PHE CB C 38.891 0.2 1 1299 1009 355 PHE N N 124.635 0.1 1 1300 1010 356 LYS H H 8.432 0.02 1 1301 1010 356 LYS CA C 55.901 0.2 1 1302 1010 356 LYS CB C 32.061 0.2 1 1303 1010 356 LYS N N 122.835 0.1 1 1304 1011 357 THR H H 8.232 0.02 1 1305 1011 357 THR CA C 61.381 0.2 1 1306 1011 357 THR CB C 69.121 0.2 1 1307 1011 357 THR N N 114.515 0.1 1 1308 1012 358 SER H H 8.202 0.02 1 1309 1012 358 SER CA C 57.571 0.2 1 1310 1012 358 SER CB C 63.241 0.2 1 1311 1012 358 SER N N 117.655 0.1 1 1312 1013 359 LEU H H 8.072 0.02 1 1313 1013 359 LEU CA C 55.031 0.2 1 1314 1013 359 LEU CB C 41.291 0.2 1 1315 1013 359 LEU N N 124.195 0.1 1 1316 1014 360 TRP H H 7.472 0.02 1 1317 1014 360 TRP CA C 57.951 0.2 1 1318 1014 360 TRP CB C 29.421 0.2 1 1319 1014 360 TRP N N 125.335 0.1 1 stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details ; Assignments at 25degC were derived by careful comparison against the 30degC data, together with identification of likely sidechain type and local contacts in the 3D 15N-separated NOESY data at 25degC, interpreted in conjunction with the known crystal structure (4DQY was used). ; loop_ _Software_label $software_4 $software_5 stop_ loop_ _Experiment_label '3D 15N-separated NOESY' '2D 1H-15N HSQC' '2D 1H-15N TROSY' stop_ loop_ _Sample_label $sample_6 stop_ _Sample_conditions_label $sample_conditions_2 _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 8.323 0.02 1 2 657 3 VAL N N 123.312 0.1 1 3 658 4 ASN H H 8.673 0.02 1 4 658 4 ASN N N 124.651 0.1 1 5 660 6 GLY H H 8.966 0.02 1 6 660 6 GLY N N 110.697 0.1 1 7 661 7 THR H H 7.984 0.02 1 8 661 7 THR N N 113.485 0.1 1 9 662 8 LYS H H 8.458 0.02 1 10 662 8 LYS N N 122.527 0.1 1 11 663 9 SER H H 8.680 0.02 1 12 663 9 SER N N 117.317 0.1 1 13 664 10 LYS H H 9.559 0.02 1 14 664 10 LYS N N 128.092 0.1 1 15 665 11 LEU H H 8.474 0.02 1 16 665 11 LEU N N 123.207 0.1 1 17 667 13 LYS H H 9.443 0.02 1 18 667 13 LYS N N 127.078 0.1 1 19 669 15 VAL H H 7.145 0.02 1 20 669 15 VAL N N 114.939 0.1 1 21 670 16 GLN H H 8.038 0.02 1 22 670 16 GLN N N 119.738 0.1 1 23 671 17 ASP H H 8.474 0.02 1 24 671 17 ASP N N 116.986 0.1 1 25 672 18 LEU H H 7.475 0.02 1 26 672 18 LEU N N 123.040 0.1 1 27 673 19 ILE H H 8.197 0.02 1 28 673 19 ILE N N 119.257 0.1 1 29 674 20 LYS H H 8.206 0.02 1 30 674 20 LYS N N 118.271 0.1 1 31 675 21 MET H H 7.569 0.02 1 32 675 21 MET N N 116.310 0.1 1 33 676 22 ILE H H 8.066 0.02 1 34 676 22 ILE N N 114.560 0.1 1 35 677 23 PHE H H 7.472 0.02 1 36 677 23 PHE N N 117.707 0.1 1 37 678 24 ASP H H 6.869 0.02 1 38 678 24 ASP N N 118.865 0.1 1 39 679 25 VAL H H 8.715 0.02 1 40 679 25 VAL N N 129.390 0.1 1 41 680 26 GLU H H 8.425 0.02 1 42 680 26 GLU N N 121.177 0.1 1 43 681 27 SER H H 8.001 0.02 1 44 681 27 SER N N 116.920 0.1 1 45 682 28 MET H H 7.524 0.02 1 46 682 28 MET N N 122.523 0.1 1 47 683 29 LYS H H 7.950 0.02 1 48 683 29 LYS N N 117.995 0.1 1 49 684 30 LYS H H 8.186 0.02 1 50 684 30 LYS N N 118.427 0.1 1 51 685 31 ALA H H 7.654 0.02 1 52 685 31 ALA N N 121.106 0.1 1 53 686 32 MET H H 7.454 0.02 1 54 686 32 MET N N 114.689 0.1 1 55 687 33 VAL H H 8.352 0.02 1 56 687 33 VAL N N 120.092 0.1 1 57 688 34 GLU H H 8.158 0.02 1 58 688 34 GLU N N 123.916 0.1 1 59 689 35 TYR H H 7.452 0.02 1 60 689 35 TYR N N 117.735 0.1 1 61 690 36 GLU H H 7.993 0.02 1 62 690 36 GLU N N 110.585 0.1 1 63 691 37 ILE H H 7.491 0.02 1 64 691 37 ILE N N 118.628 0.1 1 65 692 38 ASP H H 8.021 0.02 1 66 692 38 ASP N N 124.361 0.1 1 67 693 39 LEU H H 8.200 0.02 1 68 693 39 LEU N N 127.624 0.1 1 69 694 40 GLN H H 8.206 0.02 1 70 694 40 GLN N N 116.438 0.1 1 71 695 41 LYS H H 7.099 0.02 1 72 695 41 LYS N N 117.787 0.1 1 73 696 42 MET H H 8.458 0.02 1 74 696 42 MET N N 121.431 0.1 1 75 698 44 LEU H H 8.297 0.02 1 76 698 44 LEU N N 120.828 0.1 1 77 700 46 LYS H H 7.925 0.02 1 78 700 46 LYS N N 118.899 0.1 1 79 701 47 LEU H H 7.193 0.02 1 80 701 47 LEU N N 122.307 0.1 1 81 702 48 SER H H 8.173 0.02 1 82 702 48 SER N N 118.637 0.1 1 83 703 49 LYS H H 9.008 0.02 1 84 703 49 LYS N N 124.864 0.1 1 85 704 50 ARG H H 8.372 0.02 1 86 704 50 ARG N N 117.893 0.1 1 87 705 51 GLN H H 7.605 0.02 1 88 705 51 GLN N N 121.045 0.1 1 89 706 52 ILE H H 7.695 0.02 1 90 706 52 ILE N N 119.648 0.1 1 91 707 53 GLN H H 8.606 0.02 1 92 707 53 GLN N N 118.380 0.1 1 93 708 54 ALA H H 7.997 0.02 1 94 708 54 ALA N N 121.088 0.1 1 95 709 55 ALA H H 8.243 0.02 1 96 709 55 ALA N N 123.946 0.1 1 97 710 56 TYR H H 8.721 0.02 1 98 710 56 TYR N N 120.854 0.1 1 99 711 57 SER H H 7.974 0.02 1 100 711 57 SER N N 113.286 0.1 1 101 712 58 ILE H H 7.886 0.02 1 102 712 58 ILE N N 122.420 0.1 1 103 713 59 LEU H H 8.201 0.02 1 104 713 59 LEU N N 119.445 0.1 1 105 714 60 SER H H 8.456 0.02 1 106 714 60 SER N N 116.434 0.1 1 107 715 61 GLU H H 8.058 0.02 1 108 715 61 GLU N N 124.436 0.1 1 109 716 62 VAL H H 8.970 0.02 1 110 716 62 VAL N N 123.170 0.1 1 111 717 63 GLN H H 8.314 0.02 1 112 717 63 GLN N N 119.180 0.1 1 113 718 64 GLN H H 7.720 0.02 1 114 718 64 GLN N N 119.248 0.1 1 115 719 65 ALA H H 8.127 0.02 1 116 719 65 ALA N N 123.409 0.1 1 117 720 66 VAL H H 8.816 0.02 1 118 720 66 VAL N N 118.472 0.1 1 119 721 67 SER H H 8.067 0.02 1 120 721 67 SER N N 116.031 0.1 1 121 722 68 GLN H H 7.966 0.02 1 122 722 68 GLN N N 117.856 0.1 1 123 723 69 GLY H H 7.752 0.02 1 124 723 69 GLY N N 109.023 0.1 1 125 724 70 SER H H 8.279 0.02 1 126 724 70 SER N N 115.689 0.1 1 127 725 71 SER H H 8.610 0.02 1 128 725 71 SER N N 117.015 0.1 1 129 726 72 ASP H H 8.838 0.02 1 130 726 72 ASP N N 122.602 0.1 1 131 727 73 SER H H 8.517 0.02 1 132 727 73 SER N N 115.014 0.1 1 133 728 74 GLN H H 7.748 0.02 1 134 728 74 GLN N N 123.434 0.1 1 135 729 75 ILE H H 7.950 0.02 1 136 729 75 ILE N N 119.684 0.1 1 137 730 76 LEU H H 8.472 0.02 1 138 730 76 LEU N N 125.424 0.1 1 139 731 77 ASP H H 7.788 0.02 1 140 731 77 ASP N N 118.849 0.1 1 141 732 78 LEU H H 8.129 0.02 1 142 732 78 LEU N N 118.694 0.1 1 143 733 79 SER H H 8.296 0.02 1 144 733 79 SER N N 115.031 0.1 1 145 734 80 ASN H H 8.684 0.02 1 146 734 80 ASN N N 118.753 0.1 1 147 735 81 ARG H H 8.471 0.02 1 148 735 81 ARG N N 122.346 0.1 1 149 736 82 PHE H H 8.371 0.02 1 150 736 82 PHE N N 122.544 0.1 1 151 737 83 TYR H H 8.179 0.02 1 152 737 83 TYR N N 115.499 0.1 1 153 738 84 THR H H 7.833 0.02 1 154 738 84 THR N N 115.641 0.1 1 155 739 85 LEU H H 7.268 0.02 1 156 739 85 LEU N N 122.661 0.1 1 157 740 86 ILE H H 7.802 0.02 1 158 740 86 ILE N N 116.738 0.1 1 159 742 88 HIS H H 9.033 0.02 1 160 742 88 HIS N N 123.261 0.1 1 161 743 89 ASP H H 8.665 0.02 1 162 743 89 ASP N N 121.548 0.1 1 163 744 90 PHE H H 8.528 0.02 1 164 744 90 PHE N N 122.866 0.1 1 165 745 91 GLY H H 8.708 0.02 1 166 745 91 GLY N N 111.116 0.1 1 167 746 92 MET H H 9.091 0.02 1 168 746 92 MET N N 124.550 0.1 1 169 747 93 LYS H H 7.841 0.02 1 170 747 93 LYS N N 120.832 0.1 1 171 748 94 LYS H H 8.193 0.02 1 172 748 94 LYS N N 122.244 0.1 1 173 751 97 LEU H H 8.425 0.02 1 174 751 97 LEU N N 124.009 0.1 1 175 752 98 LEU H H 7.925 0.02 1 176 752 98 LEU N N 123.224 0.1 1 177 753 99 ASN H H 7.350 0.02 1 178 753 99 ASN N N 113.838 0.1 1 179 754 100 ASN H H 7.473 0.02 1 180 754 100 ASN N N 112.648 0.1 1 181 755 101 ALA H H 9.009 0.02 1 182 755 101 ALA N N 124.018 0.1 1 183 756 102 ASP H H 8.409 0.02 1 184 756 102 ASP N N 118.414 0.1 1 185 757 103 SER H H 8.297 0.02 1 186 757 103 SER N N 117.092 0.1 1 187 758 104 VAL H H 7.399 0.02 1 188 758 104 VAL N N 122.215 0.1 1 189 759 105 GLN H H 8.102 0.02 1 190 759 105 GLN N N 118.491 0.1 1 191 760 106 ALA H H 8.107 0.02 1 192 760 106 ALA N N 120.775 0.1 1 193 761 107 LYS H H 8.028 0.02 1 194 761 107 LYS N N 115.952 0.1 1 195 762 108 ALA H H 8.560 0.02 1 196 762 108 ALA N N 124.959 0.1 1 197 763 109 GLU H H 7.802 0.02 1 198 763 109 GLU N N 117.161 0.1 1 199 764 110 MET H H 7.401 0.02 1 200 764 110 MET N N 118.710 0.1 1 201 765 111 LEU H H 8.192 0.02 1 202 765 111 LEU N N 120.477 0.1 1 203 766 112 ASP H H 8.676 0.02 1 204 766 112 ASP N N 119.671 0.1 1 205 767 113 ASN H H 7.625 0.02 1 206 767 113 ASN N N 117.616 0.1 1 207 768 114 LEU H H 8.860 0.02 1 208 768 114 LEU N N 120.967 0.1 1 209 769 115 LEU H H 8.771 0.02 1 210 769 115 LEU N N 119.836 0.1 1 211 770 116 ASP H H 7.146 0.02 1 212 770 116 ASP N N 118.766 0.1 1 213 771 117 ILE H H 8.548 0.02 1 214 771 117 ILE N N 127.565 0.1 1 215 772 118 GLU H H 8.722 0.02 1 216 772 118 GLU N N 121.206 0.1 1 217 773 119 VAL H H 7.571 0.02 1 218 773 119 VAL N N 118.544 0.1 1 219 774 120 ALA H H 7.979 0.02 1 220 774 120 ALA N N 122.373 0.1 1 221 775 121 TYR H H 9.223 0.02 1 222 775 121 TYR N N 118.034 0.1 1 223 776 122 SER H H 8.772 0.02 1 224 776 122 SER N N 115.257 0.1 1 225 777 123 LEU H H 8.159 0.02 1 226 777 123 LEU N N 122.949 0.1 1 227 778 124 LEU H H 7.941 0.02 1 228 778 124 LEU N N 119.973 0.1 1 229 779 125 ARG H H 7.819 0.02 1 230 779 125 ARG N N 117.082 0.1 1 231 780 126 GLY H H 7.768 0.02 1 232 780 126 GLY N N 108.188 0.1 1 233 781 127 GLY H H 8.031 0.02 1 234 781 127 GLY N N 107.849 0.1 1 235 782 128 SER H H 8.308 0.02 1 236 782 128 SER N N 115.302 0.1 1 237 783 129 ASP H H 8.489 0.02 1 238 783 129 ASP N N 123.099 0.1 1 239 784 130 ASP H H 8.196 0.02 1 240 784 130 ASP N N 120.707 0.1 1 241 785 131 SER H H 8.602 0.02 1 242 785 131 SER N N 119.661 0.1 1 243 786 132 SER H H 8.696 0.02 1 244 786 132 SER N N 117.394 0.1 1 245 787 133 LYS H H 7.454 0.02 1 246 787 133 LYS N N 122.334 0.1 1 247 788 134 ASP H H 9.005 0.02 1 248 788 134 ASP N N 125.782 0.1 1 249 790 136 ILE H H 8.937 0.02 1 250 790 136 ILE N N 117.885 0.1 1 251 791 137 ASP H H 7.340 0.02 1 252 791 137 ASP N N 121.108 0.1 1 253 792 138 VAL H H 7.807 0.02 1 254 792 138 VAL N N 121.113 0.1 1 255 793 139 ASN H H 8.005 0.02 1 256 793 139 ASN N N 118.855 0.1 1 257 794 140 TYR H H 8.531 0.02 1 258 794 140 TYR N N 119.229 0.1 1 259 795 141 GLU H H 8.320 0.02 1 260 795 141 GLU N N 120.877 0.1 1 261 796 142 LYS H H 7.578 0.02 1 262 796 142 LYS N N 117.256 0.1 1 263 797 143 LEU H H 7.419 0.02 1 264 797 143 LEU N N 113.682 0.1 1 265 798 144 LYS H H 7.535 0.02 1 266 798 144 LYS N N 114.444 0.1 1 267 799 145 THR H H 8.385 0.02 1 268 799 145 THR N N 114.451 0.1 1 269 800 146 ASP H H 8.292 0.02 1 270 800 146 ASP N N 127.993 0.1 1 271 801 147 ILE H H 8.072 0.02 1 272 801 147 ILE N N 125.977 0.1 1 273 802 148 LYS H H 8.785 0.02 1 274 802 148 LYS N N 125.880 0.1 1 275 803 149 VAL H H 9.211 0.02 1 276 803 149 VAL N N 123.603 0.1 1 277 804 150 VAL H H 8.691 0.02 1 278 804 150 VAL N N 131.216 0.1 1 279 805 151 ASP H H 8.813 0.02 1 280 805 151 ASP N N 128.315 0.1 1 281 806 152 ARG H H 8.820 0.02 1 282 806 152 ARG N N 127.028 0.1 1 283 807 153 ASP H H 8.503 0.02 1 284 807 153 ASP N N 117.505 0.1 1 285 808 154 SER H H 7.655 0.02 1 286 808 154 SER N N 115.364 0.1 1 287 809 155 GLU H H 9.015 0.02 1 288 809 155 GLU N N 123.627 0.1 1 289 810 156 GLU H H 8.673 0.02 1 290 810 156 GLU N N 117.997 0.1 1 291 811 157 ALA H H 7.407 0.02 1 292 811 157 ALA N N 119.602 0.1 1 293 812 158 GLU H H 7.766 0.02 1 294 812 158 GLU N N 118.318 0.1 1 295 813 159 ILE H H 8.030 0.02 1 296 813 159 ILE N N 120.455 0.1 1 297 814 160 ILE H H 7.730 0.02 1 298 814 160 ILE N N 119.922 0.1 1 299 815 161 ARG H H 8.844 0.02 1 300 815 161 ARG N N 118.227 0.1 1 301 816 162 LYS H H 8.234 0.02 1 302 816 162 LYS N N 121.828 0.1 1 303 817 163 TYR H H 8.448 0.02 1 304 817 163 TYR N N 122.190 0.1 1 305 818 164 VAL H H 8.403 0.02 1 306 818 164 VAL N N 119.542 0.1 1 307 819 165 LYS H H 8.142 0.02 1 308 819 165 LYS N N 117.292 0.1 1 309 820 166 ASN H H 9.224 0.02 1 310 820 166 ASN N N 115.469 0.1 1 311 821 167 THR H H 7.441 0.02 1 312 821 167 THR N N 105.787 0.1 1 313 822 168 HIS H H 7.095 0.02 1 314 822 168 HIS N N 120.218 0.1 1 315 828 174 ALA H H 8.525 0.02 1 316 828 174 ALA N N 122.393 0.1 1 317 829 175 TYR H H 6.954 0.02 1 318 829 175 TYR N N 111.583 0.1 1 319 830 176 ASP H H 8.257 0.02 1 320 830 176 ASP N N 119.317 0.1 1 321 831 177 LEU H H 8.810 0.02 1 322 831 177 LEU N N 125.005 0.1 1 323 832 178 GLU H H 8.639 0.02 1 324 832 178 GLU N N 122.231 0.1 1 325 833 179 VAL H H 9.168 0.02 1 326 833 179 VAL N N 125.943 0.1 1 327 834 180 ILE H H 9.008 0.02 1 328 834 180 ILE N N 129.526 0.1 1 329 835 181 ASP H H 7.262 0.02 1 330 835 181 ASP N N 114.522 0.1 1 331 836 182 ILE H H 8.630 0.02 1 332 836 182 ILE N N 119.666 0.1 1 333 837 183 PHE H H 9.439 0.02 1 334 837 183 PHE N N 123.424 0.1 1 335 838 184 LYS H H 9.653 0.02 1 336 838 184 LYS N N 126.572 0.1 1 337 839 185 ILE H H 7.846 0.02 1 338 839 185 ILE N N 120.182 0.1 1 339 840 186 GLU H H 8.127 0.02 1 340 840 186 GLU N N 119.971 0.1 1 341 841 187 ARG H H 9.689 0.02 1 342 841 187 ARG N N 131.464 0.1 1 343 842 188 GLU H H 8.861 0.02 1 344 842 188 GLU N N 128.088 0.1 1 345 843 189 GLY H H 9.179 0.02 1 346 843 189 GLY N N 114.750 0.1 1 347 844 190 GLU H H 7.785 0.02 1 348 844 190 GLU N N 124.609 0.1 1 349 845 191 CYS H H 9.131 0.02 1 350 845 191 CYS N N 118.261 0.1 1 351 846 192 GLN H H 8.464 0.02 1 352 846 192 GLN N N 119.703 0.1 1 353 847 193 ARG H H 7.574 0.02 1 354 847 193 ARG N N 120.459 0.1 1 355 848 194 TYR H H 8.198 0.02 1 356 848 194 TYR N N 118.163 0.1 1 357 849 195 LYS H H 7.235 0.02 1 358 849 195 LYS N N 118.058 0.1 1 359 851 197 PHE H H 8.155 0.02 1 360 851 197 PHE N N 115.846 0.1 1 361 852 198 LYS H H 7.343 0.02 1 362 852 198 LYS N N 119.959 0.1 1 363 853 199 GLN H H 7.014 0.02 1 364 853 199 GLN N N 110.738 0.1 1 365 854 200 LEU H H 7.578 0.02 1 366 854 200 LEU N N 124.128 0.1 1 367 855 201 HIS H H 7.815 0.02 1 368 855 201 HIS N N 118.373 0.1 1 369 856 202 ASN H H 8.677 0.02 1 370 856 202 ASN N N 112.827 0.1 1 371 857 203 ARG H H 8.040 0.02 1 372 857 203 ARG N N 118.825 0.1 1 373 858 204 ARG H H 8.430 0.02 1 374 858 204 ARG N N 121.837 0.1 1 375 859 205 LEU H H 8.125 0.02 1 376 859 205 LEU N N 125.178 0.1 1 377 860 206 LEU H H 8.791 0.02 1 378 860 206 LEU N N 126.148 0.1 1 379 861 207 TRP H H 8.647 0.02 1 380 861 207 TRP N N 119.500 0.1 1 381 862 208 HIS H H 8.994 0.02 1 382 862 208 HIS N N 117.901 0.1 1 383 863 209 GLY H H 8.263 0.02 1 384 863 209 GLY N N 115.045 0.1 1 385 864 210 SER H H 7.365 0.02 1 386 864 210 SER N N 111.198 0.1 1 387 865 211 ARG H H 7.974 0.02 1 388 865 211 ARG N N 121.638 0.1 1 389 866 212 THR H H 9.408 0.02 1 390 866 212 THR N N 119.026 0.1 1 391 867 213 THR H H 7.419 0.02 1 392 867 213 THR N N 106.878 0.1 1 393 868 214 ASN H H 7.993 0.02 1 394 868 214 ASN N N 118.202 0.1 1 395 869 215 PHE H H 7.786 0.02 1 396 869 215 PHE N N 118.009 0.1 1 397 870 216 ALA H H 9.498 0.02 1 398 870 216 ALA N N 125.687 0.1 1 399 871 217 GLY H H 8.932 0.02 1 400 871 217 GLY N N 109.562 0.1 1 401 872 218 ILE H H 8.214 0.02 1 402 872 218 ILE N N 121.930 0.1 1 403 873 219 LEU H H 8.663 0.02 1 404 873 219 LEU N N 116.486 0.1 1 405 874 220 SER H H 7.988 0.02 1 406 874 220 SER N N 112.415 0.1 1 407 875 221 GLN H H 8.457 0.02 1 408 875 221 GLN N N 117.341 0.1 1 409 876 222 GLY H H 7.875 0.02 1 410 876 222 GLY N N 113.998 0.1 1 411 877 223 LEU H H 8.717 0.02 1 412 877 223 LEU N N 117.356 0.1 1 413 878 224 ARG H H 8.701 0.02 1 414 878 224 ARG N N 124.649 0.1 1 415 879 225 ILE H H 7.636 0.02 1 416 879 225 ILE N N 119.372 0.1 1 417 880 226 ALA H H 8.363 0.02 1 418 880 226 ALA N N 130.952 0.1 1 419 883 229 GLU H H 9.332 0.02 1 420 883 229 GLU N N 113.782 0.1 1 421 884 230 ALA H H 7.443 0.02 1 422 884 230 ALA N N 119.683 0.1 1 423 886 232 VAL H H 9.090 0.02 1 424 886 232 VAL N N 124.414 0.1 1 425 887 233 THR H H 7.397 0.02 1 426 887 233 THR N N 107.343 0.1 1 427 888 234 GLY H H 8.054 0.02 1 428 888 234 GLY N N 108.178 0.1 1 429 889 235 TYR H H 7.151 0.02 1 430 889 235 TYR N N 117.072 0.1 1 431 890 236 MET H H 9.356 0.02 1 432 890 236 MET N N 126.071 0.1 1 433 891 237 PHE H H 8.743 0.02 1 434 891 237 PHE N N 112.930 0.1 1 435 892 238 GLY H H 7.946 0.02 1 436 892 238 GLY N N 104.815 0.1 1 437 893 239 LYS H H 9.125 0.02 1 438 893 239 LYS N N 121.335 0.1 1 439 894 240 GLY H H 7.095 0.02 1 440 894 240 GLY N N 111.039 0.1 1 441 895 241 ILE H H 8.697 0.02 1 442 895 241 ILE N N 121.628 0.1 1 443 896 242 TYR H H 8.825 0.02 1 444 896 242 TYR N N 127.292 0.1 1 445 897 243 PHE H H 9.970 0.02 1 446 897 243 PHE N N 120.806 0.1 1 447 898 244 ALA H H 9.181 0.02 1 448 898 244 ALA N N 124.166 0.1 1 449 899 245 ASP H H 9.191 0.02 1 450 899 245 ASP N N 116.989 0.1 1 451 900 246 MET H H 7.212 0.02 1 452 900 246 MET N N 112.753 0.1 1 453 901 247 VAL H H 8.312 0.02 1 454 901 247 VAL N N 126.699 0.1 1 455 902 248 SER H H 7.050 0.02 1 456 902 248 SER N N 113.512 0.1 1 457 903 249 LYS H H 6.688 0.02 1 458 903 249 LYS N N 119.463 0.1 1 459 904 250 SER H H 6.691 0.02 1 460 904 250 SER N N 112.444 0.1 1 461 905 251 ALA H H 8.872 0.02 1 462 905 251 ALA N N 122.554 0.1 1 463 906 252 ASN H H 7.333 0.02 1 464 906 252 ASN N N 116.559 0.1 1 465 907 253 TYR H H 7.657 0.02 1 466 907 253 TYR N N 116.980 0.1 1 467 908 254 CYS H H 7.467 0.02 1 468 908 254 CYS N N 116.817 0.1 1 469 909 255 HIS H H 7.545 0.02 1 470 909 255 HIS N N 113.048 0.1 1 471 910 256 THR H H 7.354 0.02 1 472 910 256 THR N N 108.407 0.1 1 473 911 257 SER H H 8.055 0.02 1 474 911 257 SER N N 113.594 0.1 1 475 912 258 GLN H H 8.372 0.02 1 476 912 258 GLN N N 119.184 0.1 1 477 913 259 GLY H H 8.087 0.02 1 478 913 259 GLY N N 104.431 0.1 1 479 914 260 ASP H H 7.241 0.02 1 480 914 260 ASP N N 119.368 0.1 1 481 916 262 ILE H H 7.780 0.02 1 482 916 262 ILE N N 122.003 0.1 1 483 917 263 GLY H H 9.096 0.02 1 484 917 263 GLY N N 113.625 0.1 1 485 918 264 LEU H H 9.610 0.02 1 486 918 264 LEU N N 121.090 0.1 1 487 919 265 ILE H H 8.329 0.02 1 488 919 265 ILE N N 114.906 0.1 1 489 921 267 LEU H H 8.854 0.02 1 490 921 267 LEU N N 118.455 0.1 1 491 922 268 GLY H H 9.487 0.02 1 492 922 268 GLY N N 109.762 0.1 1 493 923 269 GLU H H 8.855 0.02 1 494 923 269 GLU N N 126.061 0.1 1 495 924 270 VAL H H 8.783 0.02 1 496 924 270 VAL N N 127.130 0.1 1 497 925 271 ALA H H 8.290 0.02 1 498 925 271 ALA N N 130.519 0.1 1 499 926 272 LEU H H 7.706 0.02 1 500 926 272 LEU N N 123.385 0.1 1 501 927 273 GLY H H 7.335 0.02 1 502 927 273 GLY N N 104.704 0.1 1 503 928 274 ASN H H 11.683 0.02 1 504 928 274 ASN N N 128.374 0.1 1 505 929 275 MET H H 8.949 0.02 1 506 929 275 MET N N 125.750 0.1 1 507 930 276 TYR H H 9.757 0.02 1 508 930 276 TYR N N 128.553 0.1 1 509 931 277 GLU H H 8.758 0.02 1 510 931 277 GLU N N 128.576 0.1 1 511 932 278 LEU H H 8.760 0.02 1 512 932 278 LEU N N 124.604 0.1 1 513 933 279 LYS H H 8.602 0.02 1 514 933 279 LYS N N 117.886 0.1 1 515 934 280 HIS H H 7.237 0.02 1 516 934 280 HIS N N 112.746 0.1 1 517 935 281 ALA H H 8.486 0.02 1 518 935 281 ALA N N 122.209 0.1 1 519 936 282 SER H H 6.965 0.02 1 520 936 282 SER N N 115.990 0.1 1 521 938 284 ILE H H 7.109 0.02 1 522 938 284 ILE N N 126.526 0.1 1 523 939 285 SER H H 8.775 0.02 1 524 939 285 SER N N 119.595 0.1 1 525 940 286 LYS H H 7.447 0.02 1 526 940 286 LYS N N 120.890 0.1 1 527 941 287 LEU H H 8.545 0.02 1 528 941 287 LEU N N 125.302 0.1 1 529 943 289 LYS H H 8.166 0.02 1 530 943 289 LYS N N 121.844 0.1 1 531 944 290 GLY H H 8.784 0.02 1 532 944 290 GLY N N 113.526 0.1 1 533 945 291 LYS H H 7.472 0.02 1 534 945 291 LYS N N 116.258 0.1 1 535 946 292 HIS H H 9.633 0.02 1 536 946 292 HIS N N 117.799 0.1 1 537 947 293 SER H H 8.277 0.02 1 538 947 293 SER N N 113.884 0.1 1 539 948 294 VAL H H 9.333 0.02 1 540 948 294 VAL N N 120.620 0.1 1 541 949 295 LYS H H 8.187 0.02 1 542 949 295 LYS N N 125.754 0.1 1 543 950 296 GLY H H 9.478 0.02 1 544 950 296 GLY N N 115.758 0.1 1 545 951 297 LEU H H 8.564 0.02 1 546 951 297 LEU N N 125.145 0.1 1 547 952 298 GLY H H 9.006 0.02 1 548 952 298 GLY N N 109.540 0.1 1 549 953 299 LYS H H 7.833 0.02 1 550 953 299 LYS N N 121.078 0.1 1 551 954 300 THR H H 7.699 0.02 1 552 954 300 THR N N 116.652 0.1 1 553 955 301 THR H H 9.231 0.02 1 554 955 301 THR N N 121.073 0.1 1 555 957 303 ASP H H 8.617 0.02 1 556 957 303 ASP N N 126.306 0.1 1 557 959 305 SER H H 8.527 0.02 1 558 959 305 SER N N 115.311 0.1 1 559 960 306 ALA H H 7.598 0.02 1 560 960 306 ALA N N 123.617 0.1 1 561 961 307 ASN H H 7.148 0.02 1 562 961 307 ASN N N 116.731 0.1 1 563 962 308 ILE H H 7.866 0.02 1 564 962 308 ILE N N 116.807 0.1 1 565 963 309 SER H H 8.257 0.02 1 566 963 309 SER N N 115.703 0.1 1 567 964 310 LEU H H 9.245 0.02 1 568 964 310 LEU N N 128.829 0.1 1 569 965 311 ASP H H 9.352 0.02 1 570 965 311 ASP N N 127.949 0.1 1 571 966 312 GLY H H 8.094 0.02 1 572 966 312 GLY N N 102.500 0.1 1 573 967 313 VAL H H 7.523 0.02 1 574 967 313 VAL N N 121.718 0.1 1 575 968 314 ASP H H 8.366 0.02 1 576 968 314 ASP N N 126.709 0.1 1 577 969 315 VAL H H 9.125 0.02 1 578 969 315 VAL N N 123.606 0.1 1 579 971 317 LEU H H 6.876 0.02 1 580 971 317 LEU N N 111.538 0.1 1 581 972 318 GLY H H 8.696 0.02 1 582 972 318 GLY N N 106.381 0.1 1 583 973 319 THR H H 7.688 0.02 1 584 973 319 THR N N 108.189 0.1 1 585 974 320 GLY H H 8.385 0.02 1 586 974 320 GLY N N 108.515 0.1 1 587 975 321 ILE H H 9.352 0.02 1 588 975 321 ILE N N 122.751 0.1 1 589 976 322 SER H H 8.502 0.02 1 590 976 322 SER N N 115.053 0.1 1 591 977 323 SER H H 8.821 0.02 1 592 977 323 SER N N 122.560 0.1 1 593 978 324 GLY H H 8.453 0.02 1 594 978 324 GLY N N 110.546 0.1 1 595 979 325 VAL H H 7.723 0.02 1 596 979 325 VAL N N 121.524 0.1 1 597 980 326 ASN H H 8.605 0.02 1 598 980 326 ASN N N 124.191 0.1 1 599 981 327 ASP H H 8.938 0.02 1 600 981 327 ASP N N 119.409 0.1 1 601 982 328 THR H H 6.985 0.02 1 602 982 328 THR N N 109.583 0.1 1 603 983 329 SER H H 8.434 0.02 1 604 983 329 SER N N 120.607 0.1 1 605 984 330 LEU H H 8.237 0.02 1 606 984 330 LEU N N 125.449 0.1 1 607 985 331 LEU H H 8.908 0.02 1 608 985 331 LEU N N 123.876 0.1 1 609 986 332 TYR H H 7.227 0.02 1 610 986 332 TYR N N 113.926 0.1 1 611 987 333 ASN H H 10.483 0.02 1 612 987 333 ASN N N 119.509 0.1 1 613 988 334 GLU H H 8.500 0.02 1 614 988 334 GLU N N 119.518 0.1 1 615 989 335 TYR H H 8.711 0.02 1 616 989 335 TYR N N 120.556 0.1 1 617 990 336 ILE H H 9.252 0.02 1 618 990 336 ILE N N 123.393 0.1 1 619 991 337 VAL H H 7.720 0.02 1 620 991 337 VAL N N 113.246 0.1 1 621 992 338 TYR H H 9.049 0.02 1 622 992 338 TYR N N 118.227 0.1 1 623 993 339 ASP H H 6.822 0.02 1 624 993 339 ASP N N 119.799 0.1 1 625 994 340 ILE H H 8.450 0.02 1 626 994 340 ILE N N 120.704 0.1 1 627 995 341 ALA H H 9.189 0.02 1 628 995 341 ALA N N 123.278 0.1 1 629 996 342 GLN H H 7.099 0.02 1 630 996 342 GLN N N 113.042 0.1 1 631 997 343 VAL H H 6.726 0.02 1 632 997 343 VAL N N 115.946 0.1 1 633 998 344 ASN H H 8.737 0.02 1 634 998 344 ASN N N 125.152 0.1 1 635 999 345 LEU H H 10.255 0.02 1 636 999 345 LEU N N 129.031 0.1 1 637 1000 346 LYS H H 8.188 0.02 1 638 1000 346 LYS N N 118.251 0.1 1 639 1001 347 TYR H H 8.304 0.02 1 640 1001 347 TYR N N 113.022 0.1 1 641 1002 348 LEU H H 9.433 0.02 1 642 1002 348 LEU N N 123.664 0.1 1 643 1003 349 LEU H H 9.782 0.02 1 644 1003 349 LEU N N 127.701 0.1 1 645 1004 350 LYS H H 8.660 0.02 1 646 1004 350 LYS N N 121.833 0.1 1 647 1005 351 LEU H H 9.376 0.02 1 648 1005 351 LEU N N 128.159 0.1 1 649 1006 352 LYS H H 9.158 0.02 1 650 1006 352 LYS N N 122.272 0.1 1 651 1007 353 PHE H H 9.257 0.02 1 652 1007 353 PHE N N 127.957 0.1 1 653 1008 354 ASN H H 8.701 0.02 1 654 1008 354 ASN N N 122.463 0.1 1 655 1009 355 PHE H H 8.682 0.02 1 656 1009 355 PHE N N 124.861 0.1 1 657 1010 356 LYS H H 8.453 0.02 1 658 1010 356 LYS N N 122.889 0.1 1 659 1011 357 THR H H 8.276 0.02 1 660 1011 357 THR N N 114.627 0.1 1 661 1012 358 SER H H 8.249 0.02 1 662 1012 358 SER N N 117.854 0.1 1 663 1013 359 LEU H H 8.120 0.02 1 664 1013 359 LEU N N 124.268 0.1 1 665 1014 360 TRP H H 7.504 0.02 1 666 1014 360 TRP N N 125.405 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_6 $sample_6 stop_ _Sample_conditions_label $sample_conditions_2 _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 1169 14 2 4 ASN N 1216 81 3 6 GLY N 900 29 4 7 THR N 1129 30 5 8 LYS N 1352 58 6 9 SER N 1499 48 7 10 LYS N 1746 50 8 11 LEU N 1242 42 9 15 VAL N 3018 145 10 16 GLN N 3047 96 11 17 ASP N 2952 145 12 18 LEU N 2811 61 13 19 ILE N 3116 83 14 20 LYS N 2821 83 15 21 MET N 2882 128 16 22 ILE N 2859 72 17 23 PHE N 2915 82 18 24 ASP N 2803 58 19 25 VAL N 2820 60 20 26 GLU N 2541 40 21 27 SER N 2800 56 22 28 MET N 2819 93 23 29 LYS N 2498 53 24 30 LYS N 2702 56 25 31 ALA N 2666 45 26 32 MET N 3142 50 27 33 VAL N 3093 61 28 34 GLU N 2557 152 29 35 TYR N 2913 57 30 36 GLU N 2742 219 31 37 ILE N 2602 43 32 38 ASP N 2774 222 33 39 LEU N 2722 97 34 40 GLN N 2612 67 35 41 LYS N 3038 90 36 42 MET N 2358 71 37 44 LEU N 2644 72 38 46 LYS N 2328 32 39 47 LEU N 2143 103 40 48 SER N 2631 43 41 49 LYS N 2282 212 42 50 ARG N 2519 70 43 51 GLN N 2592 54 44 52 ILE N 2775 104 45 53 GLN N 2833 30 46 54 ALA N 2721 53 47 55 ALA N 2807 46 48 56 TYR N 2874 81 49 57 SER N 2303 135 50 58 ILE N 2802 140 51 59 LEU N 2765 99 52 60 SER N 2701 131 53 61 GLU N 2679 23 54 62 VAL N 2719 122 55 63 GLN N 2816 28 56 64 GLN N 2536 35 57 65 ALA N 2767 35 58 66 VAL N 2653 64 59 67 SER N 2471 39 60 68 GLN N 2612 48 61 69 GLY N 2008 58 62 70 SER N 1558 39 63 71 SER N 1363 56 64 72 ASP N 2288 66 65 73 SER N 2616 26 66 74 GLN N 2244 38 67 75 ILE N 2523 38 68 76 LEU N 2450 129 69 77 ASP N 2717 113 70 78 LEU N 2180 72 71 79 SER N 2427 152 72 80 ASN N 2728 71 73 81 ARG N 2081 177 74 82 PHE N 2542 53 75 83 TYR N 2969 85 76 84 THR N 2911 114 77 85 LEU N 2728 47 78 86 ILE N 3087 48 79 88 HIS N 3004 202 80 89 ASP N 2784 76 81 90 PHE N 2274 40 82 91 GLY N 1905 20 83 92 MET N 2214 155 84 93 LYS N 2169 42 85 94 LYS N 2014 31 86 97 LEU N 2428 23 87 98 LEU N 2542 139 88 99 ASN N 2269 51 89 100 ASN N 2426 66 90 101 ALA N 2393 268 91 102 ASP N 2504 74 92 103 SER N 2647 50 93 104 VAL N 2750 128 94 105 GLN N 2775 96 95 106 ALA N 2703 61 96 107 LYS N 3072 103 97 108 ALA N 2856 136 98 109 GLU N 2416 130 99 110 MET N 2757 111 100 111 LEU N 2470 183 101 112 ASP N 2714 48 102 113 ASN N 2744 47 103 114 LEU N 2634 55 104 115 LEU N 2794 50 105 116 ASP N 2675 34 106 117 ILE N 2692 291 107 118 GLU N 2583 148 108 119 VAL N 2938 166 109 120 ALA N 2636 112 110 121 TYR N 2717 82 111 122 SER N 2634 97 112 123 LEU N 2365 76 113 124 LEU N 2631 65 114 125 ARG N 2295 67 115 126 GLY N 1237 16 116 127 GLY N 1120 9 117 128 SER N 1351 40 118 129 ASP N 1365 29 119 130 ASP N 1188 19 120 132 SER N 1466 58 121 133 LYS N 1590 10 122 134 ASP N 2140 52 123 136 ILE N 2596 57 124 137 ASP N 2580 92 125 138 VAL N 2953 76 126 139 ASN N 2813 42 127 140 TYR N 2698 62 128 141 GLU N 2591 41 129 142 LYS N 2854 65 130 143 LEU N 2776 49 131 144 LYS N 2542 35 132 145 THR N 2980 79 133 146 ASP N 2947 173 134 147 ILE N 3079 141 135 148 LYS N 2892 74 136 149 VAL N 2909 83 137 150 VAL N 2682 144 138 151 ASP N 2340 77 139 152 ARG N 2548 42 140 153 ASP N 2293 12 141 154 SER N 2433 42 142 155 GLU N 2555 119 143 156 GLU N 2548 104 144 157 ALA N 2694 31 145 158 GLU N 2637 32 146 159 ILE N 2782 84 147 160 ILE N 2792 95 148 161 ARG N 2744 55 149 162 LYS N 2755 71 150 163 TYR N 2492 115 151 164 VAL N 2913 52 152 165 LYS N 3079 165 153 166 ASN N 2823 243 154 167 THR N 2757 35 155 168 HIS N 2064 361 156 174 ALA N 1604 53 157 175 TYR N 2262 55 158 176 ASP N 2970 53 159 178 GLU N 2871 110 160 179 VAL N 2752 56 161 180 ILE N 2496 101 162 181 ASP N 3055 81 163 182 ILE N 2338 58 164 183 PHE N 2651 115 165 184 LYS N 3205 117 166 185 ILE N 2676 110 167 186 GLU N 2976 285 168 187 ARG N 2933 473 169 188 GLU N 2841 194 170 189 GLY N 2881 289 171 190 GLU N 2715 38 172 191 CYS N 2713 58 173 192 GLN N 2344 120 174 193 ARG N 2566 147 175 194 TYR N 2725 38 176 195 LYS N 3096 133 177 197 PHE N 2670 82 178 198 LYS N 2484 73 179 199 GLN N 2093 38 180 200 LEU N 2301 86 181 201 HIS N 2752 43 182 202 ASN N 2781 95 183 203 ARG N 2864 50 184 204 ARG N 2509 56 185 205 LEU N 2551 129 186 206 LEU N 2484 104 187 207 TRP N 2936 45 188 208 HIS N 2566 243 189 209 GLY N 2415 297 190 210 SER N 948 51 191 211 ARG N 2692 118 192 212 THR N 2674 106 193 213 THR N 2685 123 194 214 ASN N 2476 102 195 215 PHE N 2056 88 196 216 ALA N 2756 59 197 217 GLY N 2618 116 198 218 ILE N 2750 77 199 219 LEU N 2497 101 200 220 SER N 2256 82 201 221 GLN N 2628 46 202 222 GLY N 2791 48 203 223 LEU N 1512 38 204 224 ARG N 1438 56 205 225 ILE N 2785 186 206 226 ALA N 2602 56 207 229 GLU N 2836 49 208 230 ALA N 2650 44 209 232 VAL N 2216 90 210 233 THR N 2450 283 211 234 GLY N 2071 105 212 235 TYR N 2256 66 213 236 MET N 1995 733 214 237 PHE N 2788 296 215 238 GLY N 2691 181 216 239 LYS N 2459 518 217 240 GLY N 2653 111 218 241 ILE N 2718 118 219 242 TYR N 2821 507 220 243 PHE N 1526 455 221 244 ALA N 2452 504 222 245 ASP N 2257 470 223 246 MET N 2304 41 224 247 VAL N 2813 165 225 248 SER N 2741 324 226 249 LYS N 2554 162 227 251 ALA N 2263 53 228 252 ASN N 2378 224 229 253 TYR N 2733 184 230 255 HIS N 2425 110 231 256 THR N 2699 51 232 257 SER N 1890 39 233 258 GLN N 2555 73 234 259 GLY N 2672 269 235 260 ASP N 2470 43 236 262 ILE N 2606 69 237 263 GLY N 2681 356 238 264 LEU N 2692 273 239 265 ILE N 2355 130 240 267 LEU N 2625 40 241 268 GLY N 2845 186 242 269 GLU N 2831 270 243 270 VAL N 2737 108 244 271 ALA N 2942 69 245 272 LEU N 2622 225 246 273 GLY N 2940 73 247 274 ASN N 2949 94 248 275 MET N 3001 81 249 276 TYR N 2900 249 250 277 GLU N 2962 75 251 278 LEU N 2612 243 252 279 LYS N 2636 173 253 280 HIS N 2376 116 254 281 ALA N 2231 171 255 282 SER N 2568 376 256 284 ILE N 1986 200 257 285 SER N 2114 161 258 286 LYS N 2328 173 259 287 LEU N 2517 46 260 289 LYS N 2616 26 261 290 GLY N 663 216 262 291 LYS N 2964 99 263 292 HIS N 2930 158 264 293 SER N 2827 59 265 294 VAL N 2998 153 266 295 LYS N 2817 217 267 296 GLY N 2649 83 268 297 LEU N 2775 64 269 298 GLY N 2372 167 270 299 LYS N 2856 159 271 300 THR N 2915 134 272 301 THR N 2615 99 273 303 ASP N 2686 119 274 305 SER N 2613 52 275 306 ALA N 2807 98 276 307 ASN N 2268 30 277 308 ILE N 2686 47 278 309 SER N 2104 76 279 310 LEU N 2531 26 280 311 ASP N 2874 160 281 312 GLY N 2411 75 282 313 VAL N 2145 61 283 314 ASP N 3106 107 284 315 VAL N 2907 66 285 317 LEU N 2580 136 286 318 GLY N 2783 110 287 319 THR N 2917 153 288 320 GLY N 2806 104 289 321 ILE N 2561 156 290 322 SER N 2894 102 291 323 SER N 2243 52 292 324 GLY N 2597 42 293 325 VAL N 2838 69 294 326 ASN N 1860 253 295 327 ASP N 2455 287 296 328 THR N 2513 64 297 329 SER N 2329 97 298 330 LEU N 2424 83 299 331 LEU N 2819 280 300 332 TYR N 2584 171 301 333 ASN N 2508 280 302 334 GLU N 2412 108 303 335 TYR N 2845 288 304 336 ILE N 2360 277 305 337 VAL N 2765 515 306 338 TYR N 2776 302 307 339 ASP N 2761 18 308 340 ILE N 2285 80 309 341 ALA N 2800 95 310 342 GLN N 3043 57 311 343 VAL N 2661 46 312 344 ASN N 2749 154 313 345 LEU N 3103 194 314 346 LYS N 2679 75 315 347 TYR N 2919 183 316 348 LEU N 3064 143 317 349 LEU N 2892 117 318 350 LYS N 2897 53 319 351 LEU N 2619 177 320 352 LYS N 3110 110 321 353 PHE N 2929 145 322 354 ASN N 2850 60 323 355 PHE N 2128 73 324 356 LYS N 1847 106 325 357 THR N 1138 25 326 358 SER N 841 24 327 359 LEU N 841 9 328 360 TRP N 923 1 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_6 $sample_6 stop_ _Sample_conditions_label $sample_conditions_2 _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 196.74 6.99 2 4 ASN N 88.96 6.24 3 6 GLY N 69.52 0.94 4 7 THR N 70.01 1.80 5 8 LYS N 46.26 0.96 6 9 SER N 39.33 0.95 7 10 LYS N 33.09 0.90 8 11 LEU N 67.58 1.75 9 15 VAL N 23.47 0.49 10 16 GLN N 25.38 0.90 11 17 ASP N 25.50 0.69 12 18 LEU N 24.38 0.43 13 19 ILE N 23.29 0.66 14 20 LYS N 24.30 0.60 15 21 MET N 24.89 0.83 16 22 ILE N 17.36 0.51 17 23 PHE N 24.28 0.27 18 24 ASP N 31.07 0.88 19 25 VAL N 24.48 0.20 20 26 GLU N 24.14 0.63 21 27 SER N 25.50 0.43 22 28 MET N 23.48 1.03 23 29 LYS N 27.26 0.61 24 30 LYS N 23.08 0.57 25 31 ALA N 23.43 0.81 26 32 MET N 25.60 0.67 27 33 VAL N 24.18 0.33 28 34 GLU N 22.98 0.96 29 35 TYR N 25.23 0.48 30 36 GLU N 20.40 0.43 31 37 ILE N 24.65 0.45 32 38 ASP N 21.75 0.31 33 39 LEU N 25.67 0.36 34 40 GLN N 24.42 0.64 35 41 LYS N 29.70 0.46 36 42 MET N 30.24 0.73 37 44 LEU N 24.32 0.29 38 46 LYS N 21.89 0.68 39 47 LEU N 25.49 0.78 40 48 SER N 23.67 0.54 41 49 LYS N 18.84 0.64 42 50 ARG N 25.15 0.80 43 51 GLN N 23.87 0.56 44 52 ILE N 25.36 0.43 45 53 GLN N 22.99 0.93 46 54 ALA N 22.84 0.67 47 55 ALA N 22.53 0.47 48 56 TYR N 22.87 0.12 49 57 SER N 29.12 2.54 50 58 ILE N 22.78 0.24 51 59 LEU N 23.18 0.79 52 60 SER N 25.04 0.61 53 61 GLU N 22.64 0.24 54 62 VAL N 24.54 0.34 55 63 GLN N 23.20 0.28 56 64 GLN N 25.28 0.67 57 65 ALA N 22.11 0.38 58 66 VAL N 25.96 0.63 59 67 SER N 26.29 0.29 60 68 GLN N 23.65 0.85 61 69 GLY N 32.80 0.40 62 70 SER N 47.68 0.79 63 71 SER N 49.29 1.14 64 72 ASP N 26.47 0.74 65 73 SER N 26.11 0.46 66 74 GLN N 26.73 0.43 67 75 ILE N 26.56 0.56 68 76 LEU N 24.23 0.55 69 77 ASP N 24.37 0.51 70 78 LEU N 19.27 0.28 71 79 SER N 31.26 1.73 72 80 ASN N 23.48 0.78 73 81 ARG N 32.44 1.65 74 82 PHE N 23.90 0.41 75 83 TYR N 24.32 1.75 76 84 THR N 27.04 0.56 77 85 LEU N 24.86 0.65 78 86 ILE N 25.31 0.69 79 88 HIS N 23.86 0.73 80 89 ASP N 22.96 0.58 81 90 PHE N 33.87 0.64 82 91 GLY N 29.95 0.33 83 92 MET N 22.14 1.54 84 93 LYS N 25.88 0.12 85 94 LYS N 35.91 0.34 86 97 LEU N 28.56 0.38 87 98 LEU N 26.74 0.69 88 99 ASN N 34.18 0.65 89 100 ASN N 26.36 0.48 90 101 ALA N 25.04 0.74 91 102 ASP N 27.23 0.56 92 103 SER N 25.47 0.54 93 104 VAL N 24.72 0.37 94 105 GLN N 23.74 0.56 95 106 ALA N 24.47 0.47 96 107 LYS N 21.90 0.39 97 108 ALA N 23.51 0.30 98 109 GLU N 26.88 0.42 99 110 MET N 24.00 0.91 100 111 LEU N 28.94 0.97 101 112 ASP N 26.12 0.34 102 113 ASN N 23.98 0.42 103 114 LEU N 23.84 0.63 104 115 LEU N 24.36 0.53 105 116 ASP N 23.19 0.50 106 117 ILE N 21.34 0.67 107 118 GLU N 23.28 0.50 108 119 VAL N 23.26 0.97 109 120 ALA N 22.60 0.70 110 121 TYR N 22.35 0.43 111 122 SER N 24.15 0.94 112 123 LEU N 26.05 1.36 113 124 LEU N 26.22 0.52 114 125 ARG N 27.37 0.39 115 126 GLY N 45.77 0.49 116 127 GLY N 77.47 1.14 117 128 SER N 75.20 1.56 118 129 ASP N 60.09 1.60 119 130 ASP N 62.30 1.52 120 132 SER N 38.64 1.46 121 133 LYS N 34.31 0.10 122 134 ASP N 27.62 0.75 123 136 ILE N 25.61 0.54 124 137 ASP N 25.45 0.45 125 138 VAL N 25.88 0.22 126 139 ASN N 24.23 0.58 127 140 TYR N 24.16 0.76 128 141 GLU N 25.06 0.45 129 142 LYS N 25.62 0.51 130 143 LEU N 28.46 0.78 131 144 LYS N 23.83 0.16 132 145 THR N 26.01 0.33 133 146 ASP N 23.54 1.15 134 147 ILE N 24.82 0.68 135 148 LYS N 24.65 1.28 136 149 VAL N 26.58 0.25 137 150 VAL N 24.50 0.34 138 151 ASP N 26.80 0.53 139 152 ARG N 26.30 0.74 140 153 ASP N 26.67 0.50 141 154 SER N 33.30 0.49 142 155 GLU N 25.18 0.53 143 156 GLU N 25.71 0.36 144 157 ALA N 23.99 0.21 145 158 GLU N 23.42 0.93 146 159 ILE N 25.59 1.72 147 160 ILE N 24.85 0.60 148 161 ARG N 23.70 0.41 149 162 LYS N 27.05 0.31 150 163 TYR N 28.77 0.36 151 164 VAL N 23.08 0.33 152 165 LYS N 15.54 1.65 153 166 ASN N 23.79 1.61 154 167 THR N 20.93 0.67 155 168 HIS N 12.55 1.44 156 174 ALA N 35.11 1.90 157 175 TYR N 28.70 1.01 158 176 ASP N 24.70 0.92 159 178 GLU N 24.80 0.40 160 179 VAL N 26.65 0.86 161 180 ILE N 24.31 0.49 162 181 ASP N 29.40 0.64 163 182 ILE N 32.11 1.09 164 183 PHE N 25.34 1.33 165 184 LYS N 24.83 0.88 166 185 ILE N 24.36 0.34 167 186 GLU N 26.58 0.68 168 187 ARG N 23.41 1.19 169 188 GLU N 24.28 0.60 170 189 GLY N 25.84 1.30 171 190 GLU N 21.82 0.24 172 191 CYS N 25.05 0.34 173 192 GLN N 24.99 0.63 174 193 ARG N 23.73 0.53 175 194 TYR N 24.10 0.32 176 195 LYS N 25.84 0.59 177 197 PHE N 26.64 0.84 178 198 LYS N 26.56 0.58 179 199 GLN N 28.90 0.47 180 200 LEU N 24.83 0.29 181 201 HIS N 26.05 0.47 182 202 ASN N 27.84 0.48 183 203 ARG N 25.40 0.43 184 204 ARG N 25.06 0.38 185 205 LEU N 26.03 0.91 186 206 LEU N 24.52 2.14 187 207 TRP N 26.58 0.41 188 208 HIS N 24.56 1.59 189 209 GLY N 30.13 2.44 190 211 ARG N 26.29 0.90 191 212 THR N 25.56 0.86 192 213 THR N 24.91 0.71 193 214 ASN N 22.45 0.89 194 215 PHE N 22.67 0.70 195 216 ALA N 24.16 1.08 196 217 GLY N 25.12 0.53 197 218 ILE N 28.57 1.16 198 219 LEU N 24.86 0.94 199 220 SER N 29.69 0.47 200 221 GLN N 26.07 0.29 201 222 GLY N 23.10 0.52 202 225 ILE N 26.11 1.22 203 226 ALA N 24.44 0.32 204 229 GLU N 25.73 0.48 205 230 ALA N 23.29 0.38 206 232 VAL N 19.21 0.78 207 233 THR N 23.37 1.50 208 234 GLY N 24.18 0.63 209 235 TYR N 25.48 0.77 210 236 MET N 16.68 2.61 211 237 PHE N 25.25 1.32 212 238 GLY N 25.20 1.08 213 239 LYS N 26.66 1.43 214 240 GLY N 33.00 1.11 215 241 ILE N 24.65 0.56 216 242 TYR N 21.60 1.45 217 243 PHE N 25.58 12.10 218 244 ALA N 21.14 1.11 219 245 ASP N 23.86 0.98 220 246 MET N 29.22 0.60 221 247 VAL N 24.73 1.12 222 248 SER N 22.08 1.48 223 249 LYS N 18.84 1.46 224 251 ALA N 27.43 0.72 225 252 ASN N 23.57 0.80 226 253 TYR N 24.03 2.47 227 255 HIS N 25.25 1.46 228 256 THR N 25.11 0.66 229 257 SER N 35.12 1.87 230 258 GLN N 25.49 0.97 231 259 GLY N 26.57 0.44 232 260 ASP N 29.52 0.33 233 262 ILE N 26.11 0.36 234 263 GLY N 24.41 1.25 235 264 LEU N 24.48 1.34 236 265 ILE N 28.77 0.76 237 267 LEU N 25.96 0.28 238 268 GLY N 25.43 0.87 239 269 GLU N 22.93 0.66 240 270 VAL N 24.93 0.49 241 271 ALA N 25.19 1.47 242 272 LEU N 24.31 0.39 243 273 GLY N 23.98 0.30 244 274 ASN N 26.48 1.25 245 275 MET N 25.90 0.32 246 276 TYR N 23.88 0.77 247 277 GLU N 26.50 0.78 248 278 LEU N 16.65 1.65 249 279 LYS N 32.89 2.36 250 280 HIS N 28.46 0.93 251 281 ALA N 30.74 2.16 252 282 SER N 26.05 1.61 253 284 ILE N 30.71 0.69 254 285 SER N 22.55 0.97 255 286 LYS N 40.88 2.90 256 287 LEU N 29.58 1.23 257 289 LYS N 24.81 0.84 258 290 GLY N 17.39 4.04 259 291 LYS N 26.10 0.21 260 292 HIS N 27.56 0.41 261 293 SER N 25.27 0.40 262 294 VAL N 25.16 0.60 263 295 LYS N 21.09 1.36 264 296 GLY N 26.78 1.68 265 297 LEU N 22.97 0.37 266 298 GLY N 28.24 1.34 267 299 LYS N 23.88 0.48 268 300 THR N 25.20 0.68 269 301 THR N 25.61 0.35 270 303 ASP N 23.65 1.41 271 305 SER N 26.27 0.51 272 306 ALA N 22.44 0.90 273 307 ASN N 29.98 1.03 274 308 ILE N 24.81 0.80 275 309 SER N 30.44 0.70 276 310 LEU N 26.07 0.33 277 311 ASP N 26.32 0.82 278 312 GLY N 29.04 0.31 279 313 VAL N 25.97 0.52 280 314 ASP N 25.35 0.70 281 315 VAL N 25.83 0.50 282 317 LEU N 31.94 1.75 283 318 GLY N 26.04 0.45 284 319 THR N 23.98 0.82 285 320 GLY N 25.26 0.40 286 321 ILE N 27.18 0.52 287 322 SER N 27.26 0.53 288 323 SER N 26.04 0.33 289 324 GLY N 26.89 0.35 290 325 VAL N 24.87 0.44 291 326 ASN N 34.44 6.82 292 327 ASP N 33.24 0.55 293 328 THR N 34.95 0.28 294 329 SER N 27.26 0.93 295 330 LEU N 24.69 0.88 296 331 LEU N 25.62 1.39 297 332 TYR N 24.69 1.19 298 333 ASN N 27.82 1.56 299 334 GLU N 24.14 0.82 300 335 TYR N 23.25 0.93 301 336 ILE N 23.26 0.73 302 337 VAL N 31.41 1.89 303 338 TYR N 26.29 2.18 304 339 ASP N 26.58 0.62 305 340 ILE N 27.58 0.54 306 341 ALA N 23.05 0.16 307 342 GLN N 24.56 0.51 308 343 VAL N 26.31 0.25 309 344 ASN N 25.98 0.39 310 345 LEU N 25.85 0.89 311 346 LYS N 24.02 0.67 312 347 TYR N 24.34 0.67 313 348 LEU N 24.53 0.91 314 349 LEU N 22.98 0.75 315 350 LYS N 25.62 1.17 316 351 LEU N 26.22 0.35 317 352 LYS N 25.71 0.92 318 353 PHE N 26.60 1.42 319 354 ASN N 26.34 0.58 320 355 PHE N 42.12 1.06 321 356 LYS N 34.62 0.68 322 357 THR N 79.13 1.76 323 358 SER N 165.49 4.40 324 359 LEU N 231.04 6.55 325 360 TRP N 351.51 7.26 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_6 stop_ _Sample_conditions_label $sample_conditions_2 _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 -0.501 0.005 4 ASN 0.012 0.039 6 GLY 0.127 0.018 7 THR 0.387 0.005 8 LYS 0.511 0.006 9 SER 0.464 0.012 10 LYS 0.558 0.016 11 LEU 0.349 0.007 15 VAL 0.763 0.024 16 GLN 0.800 0.036 17 ASP 0.895 0.023 18 LEU 0.784 0.021 19 ILE 0.701 0.033 20 LYS 0.764 0.039 21 MET 0.770 0.018 22 ILE 0.784 0.052 23 PHE 0.814 0.018 24 ASP 0.379 0.011 25 VAL 0.743 0.020 26 GLU 0.724 0.017 27 SER 0.812 0.021 28 MET 0.660 0.025 29 LYS 0.617 0.009 30 LYS 0.775 0.015 31 ALA 0.780 0.013 32 MET 0.865 0.026 33 VAL 0.885 0.023 34 GLU 0.784 0.019 35 TYR 0.729 0.012 36 GLU 0.866 0.039 37 ILE 0.797 0.018 38 ASP 0.707 0.032 39 LEU 0.701 0.022 40 GLN 0.709 0.016 41 LYS 0.712 0.023 42 MET 0.668 0.017 44 LEU 0.716 0.018 46 LYS 0.868 0.029 47 LEU 0.639 0.030 48 SER 0.730 0.022 49 LYS 0.687 0.059 50 ARG 0.775 0.035 51 GLN 0.801 0.016 52 ILE 0.766 0.026 53 GLN 0.796 0.020 54 ALA 0.792 0.016 55 ALA 0.832 0.016 56 TYR 0.933 0.028 57 SER 0.590 0.048 58 ILE 0.758 0.021 59 LEU 0.828 0.024 60 SER 0.783 0.022 61 GLU 0.719 0.015 62 VAL 0.771 0.020 63 GLN 0.801 0.021 64 GLN 0.771 0.016 65 ALA 0.793 0.016 66 VAL 0.720 0.015 67 SER 0.710 0.013 68 GLN 0.679 0.025 69 GLY 0.471 0.008 70 SER 0.370 0.003 71 SER 0.358 0.007 72 ASP 0.633 0.013 73 SER 0.753 0.013 74 GLN 0.682 0.010 75 ILE 0.662 0.015 76 LEU 0.696 0.016 77 ASP 0.756 0.010 78 LEU 0.581 0.038 79 SER 0.695 0.020 80 ASN 0.773 0.017 81 ARG 0.801 0.025 82 PHE 0.801 0.021 83 TYR 0.806 0.022 84 THR 0.767 0.017 85 LEU 0.729 0.017 86 ILE 0.757 0.015 88 HIS 0.649 0.031 89 ASP 0.757 0.024 90 PHE 0.220 0.011 91 GLY 0.428 0.007 92 MET 0.433 0.091 93 LYS 0.296 0.008 94 LYS 0.210 0.007 97 LEU 0.514 0.011 98 LEU 0.718 0.034 99 ASN 0.567 0.010 100 ASN 0.544 0.009 101 ALA 0.690 0.055 102 ASP 0.641 0.011 103 SER 0.777 0.013 104 VAL 0.759 0.017 105 GLN 0.785 0.020 106 ALA 0.755 0.018 107 LYS 0.856 0.027 108 ALA 0.829 0.036 109 GLU 0.693 0.020 110 MET 0.870 0.035 111 LEU 0.822 0.038 112 ASP 0.876 0.028 113 ASN 0.733 0.023 114 LEU 0.848 0.030 115 LEU 0.820 0.019 116 ASP 0.808 0.021 117 ILE 0.803 0.035 118 GLU 0.883 0.029 119 VAL 0.862 0.029 120 ALA 0.826 0.021 121 TYR 0.845 0.028 122 SER 0.829 0.029 123 LEU 0.756 0.024 124 LEU 0.760 0.018 125 ARG 0.654 0.011 126 GLY 0.536 0.009 127 GLY 0.416 0.008 128 SER 0.225 0.012 129 ASP 0.400 0.010 130 ASP 0.225 0.004 131 SER 0.540 0.061 132 SER 0.475 0.013 133 LYS 0.405 0.006 134 ASP 0.579 0.016 136 ILE 0.610 0.016 137 ASP 0.710 0.023 138 VAL 0.781 0.024 139 ASN 0.764 0.015 140 TYR 0.870 0.024 141 GLU 0.788 0.011 142 LYS 0.858 0.027 143 LEU 0.695 0.021 144 LYS 0.762 0.018 145 THR 0.844 0.016 146 ASP 0.813 0.027 147 ILE 0.869 0.025 148 LYS 0.737 0.021 149 VAL 0.789 0.016 150 VAL 0.713 0.026 151 ASP 0.743 0.016 152 ARG 0.732 0.021 153 ASP 0.664 0.009 154 SER 0.228 0.009 155 GLU 0.702 0.018 156 GLU 0.737 0.016 157 ALA 0.752 0.009 158 GLU 0.707 0.032 159 ILE 0.818 0.023 160 ILE 0.825 0.033 161 ARG 0.826 0.019 162 LYS 0.854 0.027 163 TYR 0.749 0.020 164 VAL 0.800 0.026 165 LYS 0.830 0.078 166 ASN 0.769 0.047 167 THR 0.669 0.055 168 HIS 0.789 0.131 174 ALA 0.486 0.041 175 TYR 0.473 0.016 176 ASP 0.738 0.048 178 GLU 0.861 0.026 179 VAL 0.677 0.019 180 ILE 0.861 0.036 181 ASP 0.708 0.023 182 ILE 0.511 0.029 183 PHE 0.782 0.061 184 LYS 0.821 0.023 185 ILE 0.879 0.035 186 GLU 0.841 0.033 187 ARG 0.693 0.055 188 GLU 0.882 0.027 189 GLY 0.696 0.036 190 GLU 0.803 0.017 191 CYS 0.725 0.019 192 GLN 0.811 0.018 193 ARG 0.812 0.021 194 TYR 0.806 0.020 195 LYS 0.765 0.022 197 PHE 0.748 0.022 198 LYS 0.679 0.018 199 GLN 0.438 0.012 200 LEU 0.647 0.016 201 HIS 0.742 0.015 202 ASN 0.810 0.020 203 ARG 0.705 0.019 204 ARG 0.743 0.019 205 LEU 0.766 0.035 206 LEU 0.625 0.045 207 TRP 0.783 0.013 208 HIS 0.451 0.078 209 GLY 0.868 0.062 211 ARG 0.679 0.034 212 THR 0.778 0.032 213 THR 0.804 0.020 214 ASN 0.795 0.041 215 PHE 0.852 0.052 216 ALA 0.832 0.028 217 GLY 0.791 0.033 218 ILE 0.587 0.012 219 LEU 1.006 0.043 220 SER 1.085 0.044 221 GLN 0.874 0.029 222 GLY 0.801 0.028 223 LEU 0.471 0.017 224 ARG 0.264 0.046 225 ILE 0.617 0.048 226 ALA 0.749 0.020 229 GLU 0.781 0.021 230 ALA 0.691 0.023 232 VAL 0.647 0.091 233 THR 0.738 0.123 234 GLY 0.770 0.032 235 TYR 0.583 0.022 236 MET 0.340 0.180 237 PHE 0.498 0.059 238 GLY 0.718 0.059 239 LYS 0.483 0.074 240 GLY 0.836 0.035 241 ILE 1.073 0.071 242 TYR 0.261 0.114 243 PHE 0.833 0.307 244 ALA 0.683 0.124 245 ASP 0.587 0.140 246 MET 0.589 0.020 247 VAL 0.790 0.053 248 SER 0.420 0.090 250 SER 0.667 0.190 251 ALA 0.670 0.022 252 ASN 0.745 0.093 253 TYR 0.849 0.054 254 CYS 1.096 0.118 255 HIS 0.610 0.037 256 THR 0.765 0.028 257 SER 0.655 0.016 258 GLN 0.697 0.023 259 GLY 0.775 0.046 260 ASP 0.582 0.009 262 ILE 0.687 0.010 263 GLY 0.640 0.032 264 LEU 0.766 0.054 265 ILE 0.761 0.057 267 LEU 0.753 0.022 268 GLY 0.755 0.054 269 GLU 0.822 0.034 270 VAL 0.748 0.028 271 ALA 0.860 0.029 272 LEU 0.748 0.036 273 GLY 0.910 0.031 274 ASN 0.714 0.046 275 MET 0.778 0.026 276 TYR 0.892 0.053 277 GLU 0.806 0.023 279 LYS 0.838 0.078 280 HIS 0.567 0.021 281 ALA 0.714 0.043 282 SER 0.457 0.070 284 ILE 0.709 0.022 285 SER 0.538 0.070 286 LYS 0.349 0.057 287 LEU 0.442 0.016 289 LYS 0.844 0.018 290 GLY 0.274 0.246 291 LYS 0.716 0.012 292 HIS 0.798 0.045 293 SER 0.979 0.028 294 VAL 0.963 0.056 295 LYS 0.832 0.052 296 GLY 0.801 0.069 297 LEU 0.755 0.015 298 GLY 1.000 0.092 299 LYS 0.760 0.034 300 THR 0.890 0.021 301 THR 0.949 0.030 303 ASP 0.622 0.039 305 SER 0.810 0.022 306 ALA 0.786 0.017 307 ASN 0.618 0.009 308 ILE 0.746 0.019 309 SER 0.569 0.011 310 LEU 0.709 0.017 311 ASP 0.792 0.027 312 GLY 0.663 0.014 313 VAL 0.603 0.010 314 ASP 0.753 0.018 315 VAL 0.849 0.027 317 LEU 0.566 0.030 318 GLY 0.813 0.024 319 THR 0.749 0.026 320 GLY 0.641 0.030 321 ILE 0.920 0.040 322 SER 0.772 0.016 323 SER 0.626 0.018 324 GLY 0.621 0.022 325 VAL 0.753 0.018 326 ASN 0.247 0.168 327 ASP 0.587 0.050 328 THR 0.433 0.009 329 SER 0.722 0.048 330 LEU 0.791 0.029 331 LEU 0.716 0.045 332 TYR 0.890 0.038 333 ASN 0.767 0.055 334 GLU 0.808 0.059 335 TYR 0.675 0.081 336 ILE 0.899 0.092 338 TYR 0.648 0.084 339 ASP 0.811 0.017 340 ILE 0.643 0.029 341 ALA 0.812 0.033 342 GLN 0.988 0.026 343 VAL 0.821 0.018 344 ASN 0.817 0.025 345 LEU 0.695 0.050 346 LYS 0.853 0.016 347 TYR 0.741 0.049 348 LEU 0.893 0.031 349 LEU 0.882 0.035 350 LYS 0.803 0.022 351 LEU 0.664 0.033 352 LYS 0.713 0.048 353 PHE 0.999 0.078 354 ASN 0.764 0.022 355 PHE 0.470 0.012 356 LYS 0.593 0.015 357 THR 0.334 0.013 358 SER 0.191 0.009 359 LEU -0.048 0.002 360 TRP -0.226 0.001 stop_ save_