REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1nyu_1_A DATA FIRST_RESID 26 DATA SEQUENCE TREcIYYNAN WELERTNQSX LERcEGEQDK RLHcYASWRN SSGTIELVKK DATA SEQUENCE GcWLDDFNcY DRQEcVATEE NPQVYFcccE GNFcNERFTH LPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 26 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 26 T C 0.000 174.684 174.700 -0.027 0.000 1.109 26 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 26 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 27 R N 2.107 122.578 120.500 -0.048 0.000 2.473 27 R HA 0.762 5.103 4.340 0.002 0.000 0.303 27 R C -0.523 175.695 176.300 -0.137 0.000 1.002 27 R CA -0.402 55.646 56.100 -0.087 0.000 0.884 27 R CB -0.041 30.228 30.300 -0.052 0.000 1.173 27 R HN 0.953 9.223 8.270 -0.000 0.000 0.464 28 E N 0.668 120.698 120.200 -0.283 0.000 2.299 28 E HA 0.801 5.152 4.350 0.002 0.000 0.265 28 E C -0.845 175.354 176.600 -0.668 0.000 0.911 28 E CA -0.994 55.178 56.400 -0.380 0.000 0.789 28 E CB 2.366 31.856 29.700 -0.350 0.000 1.246 28 E HN 0.513 8.873 8.360 -0.000 0.000 0.427 29 c N 0.810 119.186 118.600 -0.373 0.000 3.236 29 c HA 0.429 5.000 4.570 0.002 0.000 0.312 29 c C -0.608 173.567 174.090 0.142 0.000 1.374 29 c CA -0.777 55.432 56.329 -0.199 0.000 1.455 29 c CB 1.366 43.855 42.510 -0.036 0.000 1.834 29 c HN 0.682 8.912 8.230 -0.000 0.000 0.460 30 I N 2.376 123.097 120.570 0.252 0.000 2.533 30 I HA 0.143 4.314 4.170 0.002 0.000 0.284 30 I C -0.232 176.003 176.117 0.197 0.000 1.109 30 I CA 0.169 61.632 61.300 0.271 0.000 1.412 30 I CB -0.392 37.728 38.000 0.200 0.000 1.396 30 I HN 0.616 8.826 8.210 -0.000 0.000 0.543 31 Y N 8.303 128.664 120.300 0.102 0.000 2.360 31 Y HA 0.476 5.028 4.550 0.002 0.000 0.337 31 Y C -1.263 174.718 175.900 0.134 0.000 1.039 31 Y CA -0.785 57.362 58.100 0.077 0.000 1.109 31 Y CB 1.235 39.734 38.460 0.065 0.000 1.201 31 Y HN 0.491 8.771 8.280 -0.000 0.000 0.458 32 Y N 5.498 125.258 120.300 -0.899 0.000 2.479 32 Y HA 0.420 4.971 4.550 0.002 0.000 0.338 32 Y C -1.783 173.713 175.900 -0.674 0.000 1.055 32 Y CA -0.936 56.795 58.100 -0.615 0.000 1.023 32 Y CB 1.424 39.711 38.460 -0.289 0.000 1.287 32 Y HN 0.702 8.982 8.280 -0.000 0.000 0.447 33 N N 3.388 121.491 118.700 -0.995 0.000 2.519 33 N HA 0.471 5.212 4.740 0.002 0.000 0.286 33 N C -0.248 175.036 175.510 -0.375 0.000 1.079 33 N CA 0.319 53.106 53.050 -0.438 0.000 0.878 33 N CB 1.986 40.426 38.487 -0.078 0.000 1.375 33 N HN 0.827 9.207 8.380 -0.000 0.000 0.514 34 A N 3.135 125.912 122.820 -0.070 0.000 2.014 34 A HA -0.047 4.274 4.320 0.002 0.000 0.218 34 A C 1.292 178.966 177.584 0.151 0.000 1.163 34 A CA 0.993 53.125 52.037 0.158 0.000 0.652 34 A CB -0.207 18.956 19.000 0.270 0.000 0.808 34 A HN 0.635 8.785 8.150 -0.000 0.000 0.449 35 N N 0.326 119.069 118.700 0.071 0.000 2.376 35 N HA 0.035 4.776 4.740 0.002 0.000 0.249 35 N C 1.124 176.593 175.510 -0.068 0.000 1.140 35 N CA -0.055 52.970 53.050 -0.041 0.000 0.870 35 N CB -0.205 38.282 38.487 -0.000 0.000 1.124 35 N HN 0.679 9.059 8.380 -0.000 0.000 0.505 36 W N -0.458 120.801 121.300 -0.068 0.000 2.338 36 W HA -0.121 4.540 4.660 0.002 0.000 0.304 36 W C 0.990 177.504 176.519 -0.009 0.000 1.212 36 W CA 0.619 57.941 57.345 -0.039 0.000 1.264 36 W CB -0.769 28.642 29.460 -0.082 0.000 1.142 36 W HN 0.207 8.387 8.180 -0.000 0.000 0.512 37 E N 0.954 120.592 120.200 -0.936 0.000 2.023 37 E HA -0.206 4.145 4.350 0.002 0.000 0.196 37 E C 2.498 178.911 176.600 -0.311 0.000 1.003 37 E CA 2.213 58.143 56.400 -0.782 0.000 0.809 37 E CB -0.528 28.542 29.700 -1.051 0.000 0.755 37 E HN 0.231 8.591 8.360 -0.000 0.000 0.449 38 L N 0.852 121.922 121.223 -0.254 0.000 2.017 38 L HA -0.199 4.142 4.340 0.002 0.000 0.208 38 L C 2.051 178.883 176.870 -0.063 0.000 1.073 38 L CA 1.280 56.042 54.840 -0.129 0.000 0.745 38 L CB -0.386 41.611 42.059 -0.104 0.000 0.894 38 L HN 0.147 8.377 8.230 -0.000 0.000 0.432 39 E N 0.290 120.469 120.200 -0.035 0.000 2.516 39 E HA -0.065 4.286 4.350 0.002 0.000 0.199 39 E C -0.193 176.436 176.600 0.048 0.000 1.069 39 E CA -0.166 56.247 56.400 0.022 0.000 0.876 39 E CB -0.119 29.616 29.700 0.059 0.000 0.843 39 E HN 0.287 8.647 8.360 -0.000 0.000 0.530 40 R N 0.980 121.502 120.500 0.037 0.000 2.939 40 R HA -0.160 4.181 4.340 0.002 0.000 0.255 40 R C -0.467 175.904 176.300 0.117 0.000 0.882 40 R CA 0.806 56.950 56.100 0.074 0.000 0.658 40 R CB -1.676 28.650 30.300 0.043 0.000 1.447 40 R HN 0.092 8.362 8.270 -0.000 0.000 0.506 41 T N -0.187 114.486 114.554 0.198 0.000 2.843 41 T HA 0.330 4.681 4.350 0.002 0.000 0.302 41 T C -0.540 174.327 174.700 0.279 0.000 1.232 41 T CA -0.945 61.278 62.100 0.205 0.000 1.009 41 T CB 1.125 70.135 68.868 0.237 0.000 1.254 41 T HN 0.309 8.549 8.240 -0.000 0.000 0.504 42 N N 1.894 120.701 118.700 0.179 0.000 2.415 42 N HA 0.076 4.817 4.740 0.002 0.000 0.248 42 N C 0.875 176.426 175.510 0.068 0.000 1.271 42 N CA 0.029 53.132 53.050 0.088 0.000 0.913 42 N CB 0.821 39.333 38.487 0.043 0.000 1.129 42 N HN 0.743 9.123 8.380 -0.000 0.000 0.444 43 Q N 0.135 119.706 119.800 -0.381 0.000 2.212 43 Q HA 0.017 4.358 4.340 0.002 0.000 0.199 43 Q C 0.129 175.835 176.000 -0.488 0.000 0.950 43 Q CA 0.672 56.016 55.803 -0.765 0.000 0.863 43 Q CB 0.358 28.092 28.738 -1.673 0.000 0.944 43 Q HN 0.554 8.824 8.270 -0.000 0.000 0.465 47 E N 3.169 123.453 120.200 0.140 0.000 2.183 47 E HA 0.729 5.080 4.350 0.002 0.000 0.271 47 E C -0.689 175.914 176.600 0.006 0.000 0.919 47 E CA -0.539 55.883 56.400 0.037 0.000 0.781 47 E CB 1.680 31.428 29.700 0.079 0.000 1.140 47 E HN 0.795 9.155 8.360 -0.000 0.000 0.402 48 R N 2.560 123.052 120.500 -0.014 0.000 2.229 48 R HA 0.343 4.684 4.340 0.002 0.000 0.328 48 R C -0.401 175.888 176.300 -0.017 0.000 1.009 48 R CA -0.512 55.572 56.100 -0.027 0.000 0.864 48 R CB -0.357 29.933 30.300 -0.016 0.000 1.085 48 R HN 0.653 8.923 8.270 -0.000 0.000 0.453 49 c N 3.618 122.205 118.600 -0.022 0.000 2.651 49 c HA 0.169 4.740 4.570 0.002 0.000 0.410 49 c C 1.005 175.088 174.090 -0.012 0.000 1.372 49 c CA -0.564 55.763 56.329 -0.005 0.000 1.707 49 c CB -0.917 41.588 42.510 -0.009 0.000 2.501 49 c HN 0.927 9.157 8.230 -0.000 0.000 0.598 50 E N 2.467 122.663 120.200 -0.007 0.000 2.384 50 E HA 0.412 4.763 4.350 0.002 0.000 0.266 50 E C 0.129 176.718 176.600 -0.018 0.000 1.012 50 E CA -0.204 56.188 56.400 -0.013 0.000 0.901 50 E CB 0.756 30.449 29.700 -0.013 0.000 0.967 50 E HN 0.792 9.152 8.360 -0.000 0.000 0.435 51 G N 1.663 110.453 108.800 -0.018 0.000 2.675 51 G HA2 0.448 4.409 3.960 0.002 0.000 0.297 51 G HA3 0.448 4.409 3.960 0.002 0.000 0.297 51 G C -0.576 174.314 174.900 -0.016 0.000 1.399 51 G CA -0.336 44.751 45.100 -0.021 0.000 0.981 51 G HN 0.704 8.994 8.290 -0.000 0.000 0.519 52 E N 2.392 122.581 120.200 -0.019 0.000 1.941 52 E HA 0.454 4.805 4.350 0.002 0.000 0.275 52 E C 0.463 177.059 176.600 -0.007 0.000 1.113 52 E CA -0.788 55.603 56.400 -0.014 0.000 0.878 52 E CB -0.054 29.635 29.700 -0.018 0.000 1.070 52 E HN 0.728 9.088 8.360 -0.000 0.000 0.399 53 Q N 0.569 120.367 119.800 -0.003 0.000 2.443 53 Q HA -0.136 4.205 4.340 0.002 0.000 0.337 53 Q C 0.524 176.529 176.000 0.007 0.000 1.401 53 Q CA 1.873 57.677 55.803 0.002 0.000 0.943 53 Q CB -2.491 26.248 28.738 0.002 0.000 1.177 53 Q HN 1.872 10.142 8.270 -0.000 0.000 0.394 54 D N -1.037 119.367 120.400 0.008 0.000 3.082 54 D HA -0.112 4.529 4.640 0.002 0.000 0.234 54 D C -0.216 176.099 176.300 0.025 0.000 1.159 54 D CA 1.225 55.234 54.000 0.015 0.000 0.875 54 D CB -0.380 40.430 40.800 0.016 0.000 0.946 54 D HN 0.222 8.592 8.370 -0.000 0.000 0.411 55 K N 0.220 120.636 120.400 0.025 0.000 2.464 55 K HA 0.570 4.891 4.320 0.002 0.000 0.253 55 K C 0.529 177.152 176.600 0.038 0.000 0.933 55 K CA -0.867 55.448 56.287 0.047 0.000 0.801 55 K CB 1.721 34.242 32.500 0.036 0.000 1.271 55 K HN 0.545 8.795 8.250 -0.000 0.000 0.430 56 R N 1.277 121.836 120.500 0.099 0.000 2.697 56 R HA 0.040 4.381 4.340 0.002 0.000 0.265 56 R C -0.138 176.022 176.300 -0.234 0.000 1.009 56 R CA -0.158 55.981 56.100 0.065 0.000 1.099 56 R CB 0.069 30.595 30.300 0.376 0.000 0.965 56 R HN 0.136 8.406 8.270 -0.000 0.000 0.428 57 L N 3.272 124.316 121.223 -0.298 0.000 2.365 57 L HA 0.420 4.761 4.340 0.002 0.000 0.273 57 L C -0.017 176.621 176.870 -0.387 0.000 1.000 57 L CA -0.383 54.232 54.840 -0.374 0.000 0.819 57 L CB 1.484 43.471 42.059 -0.121 0.000 1.284 57 L HN 0.632 8.862 8.230 -0.000 0.000 0.418 58 H N 0.857 120.022 119.070 0.158 0.000 2.960 58 H HA 0.712 5.269 4.556 0.002 0.000 0.303 58 H C -1.114 174.344 175.328 0.217 0.000 1.412 58 H CA -0.651 55.497 56.048 0.167 0.000 1.227 58 H CB 1.711 31.585 29.762 0.187 0.000 1.912 58 H HN 0.480 8.760 8.280 -0.000 0.000 0.583 59 c N 0.760 119.553 118.600 0.322 0.000 2.898 59 c HA 0.549 5.120 4.570 0.002 0.000 0.304 59 c C -0.639 173.550 174.090 0.165 0.000 1.237 59 c CA -0.810 55.672 56.329 0.255 0.000 1.529 59 c CB 0.888 43.471 42.510 0.121 0.000 2.021 59 c HN 0.853 9.083 8.230 -0.000 0.000 0.474 60 Y N 0.185 120.483 120.300 -0.004 0.000 2.693 60 Y HA 0.942 5.493 4.550 0.001 0.000 0.331 60 Y C -0.457 175.344 175.900 -0.165 0.000 1.092 60 Y CA -0.930 57.015 58.100 -0.258 0.000 1.131 60 Y CB 1.330 39.599 38.460 -0.318 0.000 1.318 60 Y HN 0.919 9.199 8.280 -0.000 0.000 0.510 61 A N 1.230 123.915 122.820 -0.226 0.000 2.540 61 A HA 0.681 5.002 4.320 0.002 0.000 0.297 61 A C -1.472 176.130 177.584 0.029 0.000 1.056 61 A CA -0.221 51.701 52.037 -0.191 0.000 0.700 61 A CB 0.972 19.864 19.000 -0.179 0.000 1.280 61 A HN 1.390 9.540 8.150 -0.000 0.000 0.398 62 S N 0.491 116.258 115.700 0.113 0.000 2.541 62 S HA 0.913 5.384 4.470 0.002 0.000 0.280 62 S C -0.663 174.029 174.600 0.153 0.000 1.112 62 S CA -0.370 57.900 58.200 0.116 0.000 0.925 62 S CB 1.087 64.440 63.200 0.255 0.000 1.067 62 S HN 2.035 10.345 8.310 -0.000 0.000 0.479 63 W N 0.656 121.876 121.300 -0.134 0.000 2.894 63 W HA 0.784 5.445 4.660 0.001 0.000 0.424 63 W C -1.800 174.682 176.519 -0.062 0.000 1.072 63 W CA -1.179 56.068 57.345 -0.162 0.000 1.194 63 W CB 0.724 29.969 29.460 -0.359 0.000 1.471 63 W HN 0.717 8.897 8.180 -0.000 0.000 0.608 64 R N 1.169 121.773 120.500 0.173 0.000 2.604 64 R HA 0.268 4.609 4.340 0.002 0.000 0.281 64 R C -1.429 174.900 176.300 0.047 0.000 1.020 64 R CA -1.012 55.111 56.100 0.038 0.000 0.899 64 R CB 1.889 32.231 30.300 0.071 0.000 1.205 64 R HN 0.439 8.709 8.270 -0.000 0.000 0.450 65 N N 1.532 120.148 118.700 -0.140 0.000 3.044 65 N HA 0.158 4.899 4.740 0.002 0.000 0.254 65 N C 0.491 176.018 175.510 0.028 0.000 1.253 65 N CA 0.090 53.080 53.050 -0.101 0.000 0.944 65 N CB 1.177 39.487 38.487 -0.296 0.000 1.217 65 N HN 0.831 9.211 8.380 -0.000 0.000 0.498 66 S N 0.435 116.160 115.700 0.043 0.000 2.357 66 S HA -0.008 4.463 4.470 0.002 0.000 0.221 66 S C 1.776 176.406 174.600 0.050 0.000 1.031 66 S CA 1.943 60.176 58.200 0.055 0.000 0.982 66 S CB -0.112 63.117 63.200 0.049 0.000 0.853 66 S HN 0.526 8.836 8.310 -0.000 0.000 0.458 67 S N -1.454 114.269 115.700 0.040 0.000 2.931 67 S HA 0.534 5.005 4.470 0.002 0.000 0.251 67 S C 1.254 175.875 174.600 0.035 0.000 1.078 67 S CA 0.930 59.152 58.200 0.036 0.000 0.835 67 S CB 0.501 63.717 63.200 0.028 0.000 0.798 67 S HN 1.446 9.756 8.310 -0.000 0.000 0.495 68 G N 1.441 110.257 108.800 0.027 0.000 4.806 68 G HA2 0.390 4.351 3.960 0.002 0.000 0.222 68 G HA3 0.390 4.351 3.960 0.002 0.000 0.222 68 G C -0.189 174.715 174.900 0.007 0.000 0.789 68 G CA 0.570 45.683 45.100 0.021 0.000 1.154 68 G HN 1.054 9.344 8.290 -0.000 0.000 0.693 69 T N -0.926 113.634 114.554 0.010 0.000 2.886 69 T HA 0.735 5.086 4.350 0.002 0.000 0.292 69 T C -0.376 174.331 174.700 0.012 0.000 1.012 69 T CA -0.700 61.403 62.100 0.004 0.000 0.982 69 T CB 2.226 71.101 68.868 0.012 0.000 1.018 69 T HN 0.179 8.419 8.240 -0.000 0.000 0.451 70 I N 2.179 122.749 120.570 0.000 0.000 2.304 70 I HA 0.565 4.736 4.170 0.002 0.000 0.291 70 I C 0.748 176.895 176.117 0.050 0.000 1.018 70 I CA -0.372 60.945 61.300 0.029 0.000 1.260 70 I CB 0.793 38.771 38.000 -0.038 0.000 1.390 70 I HN 0.975 9.185 8.210 -0.000 0.000 0.475 71 E N 7.665 127.925 120.200 0.099 0.000 2.133 71 E HA 0.537 4.888 4.350 0.002 0.000 0.274 71 E C -0.619 176.049 176.600 0.113 0.000 0.930 71 E CA -0.651 55.802 56.400 0.088 0.000 0.770 71 E CB 1.565 31.318 29.700 0.088 0.000 1.104 71 E HN 0.609 8.969 8.360 -0.000 0.000 0.403 72 L N 2.426 123.677 121.223 0.046 0.000 2.473 72 L HA 0.306 4.647 4.340 0.002 0.000 0.268 72 L C 0.755 177.724 176.870 0.166 0.000 1.215 72 L CA 0.100 54.947 54.840 0.012 0.000 0.823 72 L CB 1.308 43.174 42.059 -0.321 0.000 1.099 72 L HN 0.611 8.841 8.230 -0.000 0.000 0.483 73 V N 0.521 120.545 119.914 0.184 0.000 3.668 73 V HA 0.230 4.351 4.120 0.002 0.000 0.199 73 V C -0.208 176.040 176.094 0.257 0.000 1.241 73 V CA 0.153 62.578 62.300 0.209 0.000 1.308 73 V CB 0.607 32.525 31.823 0.157 0.000 1.411 73 V HN 0.723 8.913 8.190 -0.000 0.000 0.535 74 K N 0.104 120.630 120.400 0.211 0.000 2.533 74 K HA 0.716 5.037 4.320 0.002 0.000 0.272 74 K C -1.525 175.000 176.600 -0.125 0.000 0.985 74 K CA -0.816 55.556 56.287 0.141 0.000 0.876 74 K CB 2.980 35.639 32.500 0.265 0.000 1.452 74 K HN 0.047 8.297 8.250 -0.000 0.000 0.439 75 K N -0.098 120.066 120.400 -0.393 0.000 2.551 75 K HA 0.700 5.021 4.320 0.002 0.000 0.269 75 K C -1.033 175.194 176.600 -0.623 0.000 0.949 75 K CA -0.808 55.063 56.287 -0.693 0.000 0.849 75 K CB 2.482 34.804 32.500 -0.297 0.000 1.411 75 K HN 0.889 9.139 8.250 -0.000 0.000 0.432 76 G N 0.385 108.845 108.800 -0.568 0.000 2.343 76 G HA2 0.112 4.073 3.960 0.002 0.000 0.289 76 G HA3 0.112 4.073 3.960 0.002 0.000 0.289 76 G C -1.083 173.999 174.900 0.303 0.000 1.295 76 G CA -0.981 44.168 45.100 0.082 0.000 0.869 76 G HN 0.661 8.951 8.290 -0.000 0.000 0.522 77 c N 0.455 119.272 118.600 0.362 0.000 2.703 77 c HA 0.565 5.136 4.570 0.002 0.000 0.411 77 c C 0.057 174.482 174.090 0.559 0.000 1.290 77 c CA 0.223 56.763 56.329 0.352 0.000 2.054 77 c CB 0.015 42.642 42.510 0.194 0.000 2.732 77 c HN 0.508 8.738 8.230 -0.000 0.000 0.650 78 W N 4.032 125.469 121.300 0.229 0.000 2.968 78 W HA 0.475 5.136 4.660 0.002 0.000 0.337 78 W C -1.431 175.149 176.519 0.102 0.000 1.060 78 W CA -0.858 56.608 57.345 0.201 0.000 1.240 78 W CB 0.795 30.430 29.460 0.293 0.000 1.370 78 W HN 0.589 8.769 8.180 -0.000 0.000 0.459 79 L N 4.846 125.944 121.223 -0.210 0.000 2.483 79 L HA -0.014 4.327 4.340 0.002 0.000 0.276 79 L C 1.284 178.118 176.870 -0.058 0.000 1.213 79 L CA 0.188 54.921 54.840 -0.178 0.000 0.843 79 L CB 0.086 42.006 42.059 -0.231 0.000 1.107 79 L HN 0.370 8.600 8.230 -0.000 0.000 0.487 80 D N 2.464 122.815 120.400 -0.082 0.000 3.988 80 D HA -0.191 4.450 4.640 0.002 0.000 0.201 80 D C -0.620 175.823 176.300 0.238 0.000 1.147 80 D CA 0.998 55.054 54.000 0.094 0.000 0.749 80 D CB 0.221 41.080 40.800 0.098 0.000 1.190 80 D HN 0.444 8.814 8.370 -0.000 0.000 0.621 81 D N 3.779 124.398 120.400 0.365 0.000 2.620 81 D HA -0.004 4.637 4.640 0.002 0.000 0.252 81 D C 0.918 177.009 176.300 -0.349 0.000 1.207 81 D CA -0.757 53.313 54.000 0.116 0.000 0.884 81 D CB 0.514 41.544 40.800 0.384 0.000 1.262 81 D HN 0.261 8.631 8.370 -0.000 0.000 0.552 82 F N 4.886 124.688 119.950 -0.246 0.000 2.214 82 F HA -0.179 4.349 4.527 0.002 0.000 0.302 82 F C 1.114 176.831 175.800 -0.138 0.000 1.063 82 F CA 1.682 59.620 58.000 -0.103 0.000 1.319 82 F CB -0.401 38.699 39.000 0.166 0.000 1.046 82 F HN 0.434 8.734 8.300 -0.000 0.000 0.505 83 N N -1.421 116.989 118.700 -0.483 0.000 2.398 83 N HA 0.012 4.753 4.740 0.002 0.000 0.188 83 N C 0.843 176.114 175.510 -0.399 0.000 1.122 83 N CA 0.537 53.276 53.050 -0.517 0.000 0.866 83 N CB -0.037 38.309 38.487 -0.235 0.000 0.970 83 N HN 0.344 8.724 8.380 -0.000 0.000 0.462 84 c N -0.672 117.593 118.600 -0.557 0.000 3.097 84 c HA 0.239 4.810 4.570 0.002 0.000 0.335 84 c C 0.276 174.079 174.090 -0.477 0.000 1.283 84 c CA -0.816 55.160 56.329 -0.587 0.000 1.778 84 c CB -1.198 40.774 42.510 -0.897 0.000 2.365 84 c HN 0.269 8.499 8.230 -0.000 0.000 0.627 85 Y N 3.008 123.128 120.300 -0.300 0.000 2.683 85 Y HA 0.144 4.695 4.550 0.002 0.000 0.340 85 Y C 1.068 176.936 175.900 -0.054 0.000 1.245 85 Y CA 0.706 58.754 58.100 -0.086 0.000 1.485 85 Y CB -0.092 38.388 38.460 0.034 0.000 1.328 85 Y HN 0.282 8.562 8.280 -0.000 0.000 0.603 86 D N -0.954 119.555 120.400 0.182 0.000 3.070 86 D HA -0.247 4.394 4.640 0.002 0.000 0.220 86 D C -0.367 175.964 176.300 0.052 0.000 1.176 86 D CA 0.892 54.952 54.000 0.100 0.000 0.924 86 D CB -0.922 39.929 40.800 0.085 0.000 1.124 86 D HN 0.626 8.996 8.370 -0.000 0.000 0.411 87 R N 0.191 120.707 120.500 0.027 0.000 2.204 87 R HA 0.476 4.817 4.340 0.002 0.000 0.341 87 R C 1.645 177.955 176.300 0.017 0.000 1.035 87 R CA 0.502 56.601 56.100 -0.001 0.000 0.887 87 R CB 0.684 30.956 30.300 -0.047 0.000 1.114 87 R HN 0.306 8.576 8.270 -0.000 0.000 0.473 88 Q N 2.455 122.269 119.800 0.024 0.000 2.398 88 Q HA 0.024 4.365 4.340 0.002 0.000 0.204 88 Q C 0.227 176.242 176.000 0.026 0.000 0.932 88 Q CA 0.960 56.783 55.803 0.033 0.000 0.916 88 Q CB 0.136 28.894 28.738 0.032 0.000 1.024 88 Q HN 0.659 8.929 8.270 -0.000 0.000 0.504 89 E N -0.972 119.238 120.200 0.016 0.000 2.222 89 E HA 0.411 4.762 4.350 0.002 0.000 0.267 89 E C -1.424 175.185 176.600 0.015 0.000 0.884 89 E CA -0.990 55.419 56.400 0.014 0.000 0.764 89 E CB 2.031 31.736 29.700 0.009 0.000 1.169 89 E HN 0.350 8.710 8.360 -0.000 0.000 0.413 90 c N 4.059 122.674 118.600 0.025 0.000 2.520 90 c HA 0.285 4.856 4.570 0.002 0.000 0.369 90 c C -0.238 173.910 174.090 0.097 0.000 1.244 90 c CA -0.163 56.188 56.329 0.036 0.000 1.677 90 c CB -1.458 41.086 42.510 0.057 0.000 2.324 90 c HN 0.358 8.588 8.230 -0.000 0.000 0.557 91 V N 6.002 125.970 119.914 0.089 0.000 2.638 91 V HA 0.612 4.733 4.120 0.002 0.000 0.306 91 V C 0.332 176.539 176.094 0.189 0.000 1.052 91 V CA -0.627 61.770 62.300 0.162 0.000 0.885 91 V CB 1.619 33.504 31.823 0.103 0.000 0.999 91 V HN 0.938 9.128 8.190 -0.000 0.000 0.424 92 A N 2.612 125.641 122.820 0.349 0.000 2.347 92 A HA 0.524 4.845 4.320 0.002 0.000 0.287 92 A C 1.214 178.976 177.584 0.297 0.000 1.199 92 A CA 0.418 52.636 52.037 0.302 0.000 0.851 92 A CB 0.497 19.731 19.000 0.390 0.000 1.118 92 A HN 1.113 9.263 8.150 -0.000 0.000 0.525 93 T N 0.098 114.741 114.554 0.148 0.000 3.009 93 T HA 0.050 4.401 4.350 0.002 0.000 0.258 93 T C 0.562 175.309 174.700 0.079 0.000 1.063 93 T CA 0.356 62.509 62.100 0.089 0.000 1.139 93 T CB -0.250 68.641 68.868 0.037 0.000 0.890 93 T HN 0.607 8.847 8.240 -0.000 0.000 0.471 94 E N 2.491 122.729 120.200 0.063 0.000 2.480 94 E HA 0.310 4.661 4.350 0.002 0.000 0.258 94 E C 0.153 176.792 176.600 0.066 0.000 0.984 94 E CA 0.478 56.883 56.400 0.008 0.000 0.930 94 E CB 0.573 30.227 29.700 -0.077 0.000 0.936 94 E HN 0.783 9.143 8.360 -0.000 0.000 0.466 95 E N 3.387 123.604 120.200 0.028 0.000 2.249 95 E HA 0.076 4.427 4.350 0.002 0.000 0.280 95 E C 0.461 177.052 176.600 -0.016 0.000 1.016 95 E CA -0.323 56.113 56.400 0.059 0.000 0.830 95 E CB 0.478 30.188 29.700 0.017 0.000 1.081 95 E HN 0.686 9.046 8.360 -0.000 0.000 0.395 96 N N 0.980 119.686 118.700 0.011 0.000 2.725 96 N HA -0.117 4.624 4.740 0.002 0.000 0.251 96 N C -1.873 173.534 175.510 -0.172 0.000 1.031 96 N CA 0.461 53.483 53.050 -0.047 0.000 0.720 96 N CB -0.558 37.933 38.487 0.007 0.000 0.930 96 N HN 0.597 8.977 8.380 -0.000 0.000 0.543 97 P HA 0.180 4.600 4.420 -0.000 0.000 0.280 97 P C 0.440 177.587 177.300 -0.256 0.000 1.272 97 P CA -0.345 62.534 63.100 -0.368 0.000 0.819 97 P CB 0.759 32.151 31.700 -0.513 0.000 1.122 98 Q N -0.589 119.131 119.800 -0.134 0.000 2.096 98 Q HA 0.095 4.436 4.340 0.002 0.000 0.197 98 Q C 0.291 176.302 176.000 0.018 0.000 0.964 98 Q CA 1.191 56.978 55.803 -0.025 0.000 0.838 98 Q CB -0.128 28.595 28.738 -0.026 0.000 0.906 98 Q HN 0.238 8.508 8.270 -0.000 0.000 0.444 99 V N 1.753 121.629 119.914 -0.063 0.000 2.444 99 V HA 0.223 4.344 4.120 0.002 0.000 0.294 99 V C -0.876 175.103 176.094 -0.192 0.000 1.022 99 V CA -0.791 61.472 62.300 -0.061 0.000 0.850 99 V CB 0.919 32.704 31.823 -0.063 0.000 0.992 99 V HN 0.081 8.271 8.190 -0.000 0.000 0.426 100 Y N 4.413 124.289 120.300 -0.708 0.000 2.300 100 Y HA 0.629 5.180 4.550 0.001 0.000 0.328 100 Y C -0.184 175.190 175.900 -0.876 0.000 1.270 100 Y CA -0.958 56.535 58.100 -1.011 0.000 1.352 100 Y CB 0.904 38.223 38.460 -1.901 0.000 1.286 100 Y HN 0.605 8.885 8.280 -0.000 0.000 0.536 101 F N 2.127 121.685 119.950 -0.653 0.000 2.635 101 F HA 0.567 5.095 4.527 0.001 0.000 0.314 101 F C -1.406 174.270 175.800 -0.205 0.000 1.119 101 F CA -1.278 56.491 58.000 -0.386 0.000 1.000 101 F CB 0.828 39.652 39.000 -0.294 0.000 1.278 101 F HN 0.715 9.015 8.300 -0.000 0.000 0.446 102 c N 2.930 121.012 118.600 -0.864 0.000 2.898 102 c HA 0.900 5.471 4.570 0.002 0.000 0.304 102 c C -0.913 172.636 174.090 -0.903 0.000 1.237 102 c CA -1.215 54.797 56.329 -0.529 0.000 1.529 102 c CB 0.816 43.319 42.510 -0.011 0.000 2.021 102 c HN 1.130 9.360 8.230 -0.000 0.000 0.474 103 c N 2.025 120.314 118.600 -0.519 0.000 2.561 103 c HA 1.014 5.585 4.570 0.002 0.000 0.319 103 c C 0.132 174.090 174.090 -0.220 0.000 1.198 103 c CA 0.090 56.150 56.329 -0.449 0.000 1.665 103 c CB 0.239 42.528 42.510 -0.369 0.000 2.258 103 c HN 1.459 9.689 8.230 -0.000 0.000 0.493 104 c N 2.717 121.236 118.600 -0.135 0.000 3.311 104 c HA 0.824 5.395 4.570 0.002 0.000 0.325 104 c C -1.186 172.934 174.090 0.050 0.000 1.352 104 c CA -0.625 55.675 56.329 -0.048 0.000 1.308 104 c CB 1.029 43.531 42.510 -0.013 0.000 1.619 104 c HN 0.958 9.188 8.230 -0.000 0.000 0.469 105 E N 0.098 120.345 120.200 0.078 0.000 2.222 105 E HA 0.613 4.964 4.350 0.002 0.000 0.267 105 E C -0.256 176.414 176.600 0.116 0.000 0.884 105 E CA 0.202 56.709 56.400 0.178 0.000 0.764 105 E CB 1.886 31.721 29.700 0.225 0.000 1.169 105 E HN 2.268 10.628 8.360 -0.000 0.000 0.413 106 G N 3.074 111.936 108.800 0.103 0.000 3.187 106 G HA2 -0.178 3.783 3.960 0.002 0.000 0.682 106 G HA3 -0.178 3.783 3.960 0.002 0.000 0.682 106 G C -0.844 174.079 174.900 0.038 0.000 1.266 106 G CA -0.799 44.342 45.100 0.069 0.000 0.902 106 G HN 0.690 8.980 8.290 -0.000 0.000 0.589 107 N N 0.638 119.339 118.700 0.001 0.000 2.219 107 N HA 0.078 4.819 4.740 0.002 0.000 0.263 107 N C 0.804 176.334 175.510 0.034 0.000 1.269 107 N CA 1.160 54.139 53.050 -0.118 0.000 0.831 107 N CB -0.102 38.344 38.487 -0.068 0.000 1.059 107 N HN 0.741 9.121 8.380 -0.000 0.000 0.475 108 F N -0.821 119.157 119.950 0.046 0.000 3.100 108 F HA -0.315 4.213 4.527 0.002 0.000 0.284 108 F C 2.032 177.846 175.800 0.025 0.000 0.875 108 F CA -0.040 57.980 58.000 0.034 0.000 1.039 108 F CB -2.479 36.535 39.000 0.023 0.000 1.111 108 F HN 0.638 8.938 8.300 -0.000 0.000 0.575 109 c N -0.665 118.018 118.600 0.138 0.000 2.491 109 c HA -0.023 4.548 4.570 0.002 0.000 0.277 109 c C 1.998 176.134 174.090 0.077 0.000 1.455 109 c CA 0.623 57.009 56.329 0.096 0.000 1.758 109 c CB -1.289 41.261 42.510 0.068 0.000 1.745 109 c HN 0.684 8.914 8.230 -0.000 0.000 0.558 110 N N 0.945 119.697 118.700 0.086 0.000 2.235 110 N HA 0.015 4.756 4.740 0.002 0.000 0.209 110 N C 1.139 176.705 175.510 0.094 0.000 1.122 110 N CA 0.578 53.668 53.050 0.068 0.000 0.845 110 N CB -0.553 37.940 38.487 0.010 0.000 1.004 110 N HN 0.581 8.961 8.380 -0.000 0.000 0.499 111 E N 1.128 121.381 120.200 0.089 0.000 2.204 111 E HA -0.002 4.349 4.350 0.002 0.000 0.194 111 E C 0.033 176.631 176.600 -0.003 0.000 0.989 111 E CA 0.822 57.252 56.400 0.050 0.000 0.824 111 E CB 0.194 29.907 29.700 0.021 0.000 0.756 111 E HN 0.292 8.652 8.360 -0.000 0.000 0.477 112 R N -0.549 119.937 120.500 -0.024 0.000 2.637 112 R HA 0.465 4.806 4.340 0.002 0.000 0.291 112 R C -1.236 175.000 176.300 -0.107 0.000 0.963 112 R CA -0.694 55.302 56.100 -0.174 0.000 0.901 112 R CB 1.059 31.267 30.300 -0.154 0.000 1.160 112 R HN 0.055 8.325 8.270 -0.000 0.000 0.457 113 F N -1.164 118.629 119.950 -0.262 0.000 2.641 113 F HA 0.658 5.186 4.527 0.001 0.000 0.308 113 F C -1.080 174.527 175.800 -0.323 0.000 1.105 113 F CA -0.697 57.127 58.000 -0.294 0.000 0.964 113 F CB 1.803 40.523 39.000 -0.468 0.000 1.294 113 F HN 0.308 8.608 8.300 -0.000 0.000 0.442 114 T N -0.236 114.350 114.554 0.054 0.000 2.696 114 T HA 0.408 4.759 4.350 0.002 0.000 0.291 114 T C -2.085 172.875 174.700 0.434 0.000 1.095 114 T CA -0.749 61.413 62.100 0.103 0.000 1.026 114 T CB 1.445 70.335 68.868 0.037 0.000 1.390 114 T HN 0.869 9.109 8.240 -0.000 0.000 0.513 115 H N 0.846 120.069 119.070 0.254 0.000 2.658 115 H HA 0.676 5.233 4.556 0.001 0.000 0.337 115 H C -1.690 173.745 175.328 0.177 0.000 1.009 115 H CA -1.334 54.904 56.048 0.318 0.000 1.231 115 H CB 0.647 30.657 29.762 0.414 0.000 1.508 115 H HN 0.265 8.545 8.280 -0.000 0.000 0.517 116 L N 9.012 130.268 121.223 0.055 0.000 2.471 116 L HA 0.350 4.691 4.340 0.002 0.000 0.263 116 L C -2.073 174.714 176.870 -0.138 0.000 0.985 116 L CA -2.234 52.553 54.840 -0.088 0.000 0.868 116 L CB 1.970 44.030 42.059 0.001 0.000 1.203 116 L HN 0.536 8.766 8.230 -0.000 0.000 0.429 117 P HA -0.090 4.330 4.420 -0.000 0.000 0.217 117 P C 0.327 177.588 177.300 -0.065 0.000 1.148 117 P CA 1.654 64.652 63.100 -0.169 0.000 0.828 117 P CB 0.507 32.109 31.700 -0.162 0.000 0.783 118 E N 0.000 120.168 120.200 -0.053 0.000 2.725 118 E HA 0.000 4.351 4.350 0.002 0.000 0.291 118 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 118 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 118 E HN 0.000 8.360 8.360 -0.000 0.000 0.440