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 1plc_1_A DATA FIRST_RESID 1 DATA SEQUENCE IDVLLGADDG SLAFVPSEFS ISPGEKIVFK NNAGFPHNIV FDEDSIPSGV DATA SEQUENCE DASKISMSEE DLLNAKGETF EVALSNKGEY SFYCSPHQGA GMVGKVTVN 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 1 I HA 0.000 4.051 4.170 -0.198 0.000 0.288 1 I C 0.000 175.925 176.117 -0.321 0.000 1.063 1 I CA 0.000 61.151 61.300 -0.249 0.000 1.566 1 I CB 0.000 37.812 38.000 -0.313 0.000 1.214 2 D N 8.065 128.298 120.400 -0.278 0.000 2.198 2 D HA 0.774 5.447 4.640 -0.261 -0.189 0.245 2 D C -0.622 175.503 176.300 -0.293 0.000 1.079 2 D CA -0.847 53.004 54.000 -0.249 0.000 0.854 2 D CB 1.283 41.999 40.800 -0.140 0.000 1.148 2 D HN 0.028 8.257 8.370 -0.235 0.000 0.456 3 V N 3.241 122.985 119.914 -0.284 0.000 2.531 3 V HA 0.208 4.395 4.120 -0.148 -0.156 0.301 3 V C -1.253 174.886 176.094 0.075 0.000 1.034 3 V CA -2.043 60.165 62.300 -0.154 0.000 0.865 3 V CB 2.404 34.077 31.823 -0.250 0.000 0.995 3 V HN 0.728 8.748 8.190 -0.283 0.000 0.424 4 L N 6.053 127.339 121.223 0.105 0.000 2.349 4 L HA 0.291 4.842 4.340 0.116 -0.142 0.275 4 L C -0.519 176.433 176.870 0.136 0.000 1.115 4 L CA -0.571 54.339 54.840 0.117 0.000 0.820 4 L CB 0.767 42.870 42.059 0.074 0.000 1.135 4 L HN 0.551 8.827 8.230 0.078 0.000 0.445 5 L N 2.334 123.610 121.223 0.088 0.000 2.288 5 L HA 0.146 4.272 4.340 -0.357 0.000 0.283 5 L C -0.740 176.027 176.870 -0.172 0.000 1.072 5 L CA -0.735 53.999 54.840 -0.176 0.000 0.862 5 L CB -0.949 41.057 42.059 -0.089 0.000 1.245 5 L HN 0.458 8.764 8.230 0.127 0.000 0.432 6 G N 2.554 111.203 108.800 -0.251 0.000 3.055 6 G HA2 -0.307 3.762 3.960 -0.119 0.000 0.686 6 G HA3 -0.307 3.967 3.960 0.084 -0.263 0.686 6 G C -1.988 172.914 174.900 0.004 0.000 1.087 6 G CA -0.786 44.277 45.100 -0.061 0.000 0.779 6 G HN 0.201 8.299 8.290 -0.321 0.000 0.599 7 A N 2.146 124.963 122.820 -0.006 0.000 2.313 7 A HA 0.119 4.453 4.320 0.024 0.000 0.261 7 A C 0.558 178.153 177.584 0.018 0.000 1.090 7 A CA -1.409 50.636 52.037 0.013 0.000 0.807 7 A CB 1.302 20.307 19.000 0.008 0.000 1.055 7 A HN 0.141 8.275 8.150 -0.026 0.000 0.492 8 D N -1.278 119.135 120.400 0.022 0.000 2.351 8 D HA -0.203 4.455 4.640 0.030 0.000 0.216 8 D C -0.106 176.198 176.300 0.007 0.000 0.968 8 D CA 2.219 56.231 54.000 0.021 0.000 0.899 8 D CB -0.340 40.474 40.800 0.023 0.000 0.907 8 D HN 0.331 8.715 8.370 0.023 0.000 0.514 9 D N -5.152 115.247 120.400 -0.001 0.000 2.363 9 D HA -0.030 4.604 4.640 -0.009 0.000 0.214 9 D C 0.355 176.640 176.300 -0.025 0.000 1.093 9 D CA -0.718 53.276 54.000 -0.010 0.000 0.837 9 D CB -0.853 39.942 40.800 -0.008 0.000 0.948 9 D HN -0.183 8.127 8.370 0.001 0.060 0.507 10 G N -0.054 108.728 108.800 -0.030 0.000 2.176 10 G HA2 -0.439 3.482 3.960 -0.065 0.000 0.253 10 G HA3 -0.439 3.481 3.960 -0.067 0.000 0.253 10 G C -0.043 174.819 174.900 -0.064 0.000 0.979 10 G CA 0.127 45.193 45.100 -0.057 0.000 0.641 10 G HN -0.180 7.912 8.290 -0.018 0.187 0.530 11 S N 1.409 117.081 115.700 -0.047 0.000 2.560 11 S HA -0.093 4.340 4.470 -0.063 0.000 0.284 11 S C -0.083 174.470 174.600 -0.078 0.000 1.327 11 S CA 0.875 59.042 58.200 -0.055 0.000 1.055 11 S CB 0.906 64.087 63.200 -0.031 0.000 0.868 11 S HN -0.575 7.925 8.310 -0.033 -0.209 0.506 12 L N 6.229 127.386 121.223 -0.109 0.000 2.387 12 L HA -0.012 4.231 4.340 -0.162 0.000 0.267 12 L C -1.666 175.125 176.870 -0.132 0.000 1.197 12 L CA -0.154 54.589 54.840 -0.161 0.000 1.070 12 L CB -2.120 39.787 42.059 -0.254 0.000 1.349 12 L HN 0.495 8.663 8.230 -0.103 0.000 0.422 13 A N 0.491 123.219 122.820 -0.154 0.000 2.587 13 A HA 0.382 4.672 4.320 -0.050 0.000 0.293 13 A C -2.191 175.302 177.584 -0.151 0.000 1.087 13 A CA -1.249 50.731 52.037 -0.094 0.000 0.692 13 A CB 3.367 22.375 19.000 0.014 0.000 1.291 13 A HN -0.565 7.453 8.150 -0.162 0.034 0.407 14 F N -0.458 119.549 119.950 0.095 0.000 2.410 14 F HA 0.505 5.312 4.527 0.161 -0.184 0.348 14 F C 0.199 176.092 175.800 0.155 0.000 1.106 14 F CA 0.326 58.435 58.000 0.183 0.000 1.163 14 F CB 1.280 40.509 39.000 0.382 0.000 1.129 14 F HN 0.367 8.858 8.300 0.319 0.000 0.516 15 V N 4.334 124.420 119.914 0.287 0.000 2.349 15 V HA 0.346 4.574 4.120 0.180 0.000 0.284 15 V C -1.901 174.258 176.094 0.108 0.000 1.014 15 V CA -4.084 58.319 62.300 0.171 0.000 0.826 15 V CB 1.347 33.226 31.823 0.094 0.000 1.009 15 V HN 0.599 8.957 8.190 0.281 0.000 0.431 16 P HA 0.301 4.825 4.420 0.174 0.000 0.276 16 P C -1.440 176.103 177.300 0.405 0.000 1.252 16 P CA -0.637 62.578 63.100 0.192 0.000 0.802 16 P CB 1.101 32.890 31.700 0.148 0.000 1.035 17 S N -3.912 112.019 115.700 0.385 0.000 2.497 17 S HA -0.041 4.740 4.470 0.518 0.000 0.218 17 S C -0.511 174.247 174.600 0.264 0.000 1.023 17 S CA 1.108 59.538 58.200 0.382 0.000 0.913 17 S CB 1.019 64.370 63.200 0.253 0.000 0.800 17 S HN 0.057 8.540 8.310 0.289 0.000 0.505 18 E N 0.838 121.202 120.200 0.274 0.000 2.241 18 E HA 0.953 5.503 4.350 -0.076 -0.245 0.263 18 E C -0.727 176.017 176.600 0.240 0.000 0.882 18 E CA -1.152 55.303 56.400 0.092 0.000 0.769 18 E CB 2.202 31.921 29.700 0.032 0.000 1.185 18 E HN -0.557 7.993 8.360 0.318 0.000 0.415 19 F N 1.384 121.390 119.950 0.093 0.000 2.711 19 F HA 0.417 4.976 4.527 0.055 0.000 0.313 19 F C -2.298 173.545 175.800 0.070 0.000 1.141 19 F CA -1.942 56.099 58.000 0.069 0.000 0.941 19 F CB 1.923 40.956 39.000 0.054 0.000 1.349 19 F HN 0.014 8.006 8.300 -0.513 0.000 0.464 20 S N 0.748 116.585 115.700 0.227 0.000 2.568 20 S HA 0.884 5.572 4.470 0.054 -0.185 0.293 20 S C -1.204 173.501 174.600 0.175 0.000 1.089 20 S CA -1.115 57.157 58.200 0.121 0.000 0.945 20 S CB 2.385 65.633 63.200 0.079 0.000 1.077 20 S HN 0.009 8.495 8.310 0.294 0.000 0.485 21 I N -3.967 116.671 120.570 0.113 0.000 3.195 21 I HA 0.428 4.647 4.170 0.082 0.000 0.313 21 I C -2.277 173.866 176.117 0.044 0.000 1.237 21 I CA -1.783 59.568 61.300 0.086 0.000 0.963 21 I CB 4.127 42.183 38.000 0.093 0.000 1.278 21 I HN 0.733 8.989 8.210 0.078 0.000 0.460 22 S N 1.054 116.769 115.700 0.025 0.000 2.617 22 S HA 0.831 5.498 4.470 0.020 -0.185 0.283 22 S C -1.546 173.055 174.600 0.000 0.000 1.189 22 S CA -2.737 55.471 58.200 0.014 0.000 1.036 22 S CB -0.130 63.075 63.200 0.008 0.000 1.014 22 S HN -0.278 8.294 8.310 0.021 -0.249 0.522 23 P HA -0.339 4.218 4.420 -0.015 -0.146 0.264 23 P C 0.741 178.030 177.300 -0.019 0.000 1.183 23 P CA 1.015 64.111 63.100 -0.007 0.000 0.763 23 P CB 0.072 31.774 31.700 0.004 0.000 0.807 24 G N 4.757 113.538 108.800 -0.033 0.000 2.205 24 G HA2 -0.531 3.399 3.960 -0.049 0.000 0.261 24 G HA3 -0.531 3.409 3.960 -0.033 0.000 0.261 24 G C -0.445 174.426 174.900 -0.047 0.000 0.980 24 G CA -0.211 44.865 45.100 -0.040 0.000 0.632 24 G HN 0.542 8.808 8.290 -0.041 0.000 0.533 25 E N 1.896 122.070 120.200 -0.044 0.000 2.376 25 E HA -0.078 4.243 4.350 -0.048 0.000 0.266 25 E C -0.571 175.986 176.600 -0.071 0.000 1.009 25 E CA 0.065 56.436 56.400 -0.049 0.000 0.902 25 E CB 0.940 30.621 29.700 -0.032 0.000 0.972 25 E HN -0.444 7.804 8.360 -0.037 0.091 0.439 26 K N 4.081 124.430 120.400 -0.085 0.000 2.174 26 K HA 0.193 4.586 4.320 -0.117 -0.144 0.275 26 K C -0.597 175.913 176.600 -0.150 0.000 1.015 26 K CA -0.607 55.611 56.287 -0.114 0.000 0.933 26 K CB 1.089 33.521 32.500 -0.113 0.000 1.025 26 K HN -0.005 8.198 8.250 -0.078 0.000 0.463 27 I N 4.252 124.707 120.570 -0.193 0.000 2.339 27 I HA 0.195 4.330 4.170 -0.361 -0.181 0.290 27 I C -1.440 174.448 176.117 -0.381 0.000 0.994 27 I CA -0.876 60.221 61.300 -0.338 0.000 1.191 27 I CB 1.843 39.609 38.000 -0.391 0.000 1.343 27 I HN 0.556 8.661 8.210 -0.175 0.000 0.458 28 V N 7.366 127.048 119.914 -0.386 0.000 2.313 28 V HA 0.246 4.266 4.120 -0.166 0.000 0.278 28 V C -1.193 174.752 176.094 -0.248 0.000 1.017 28 V CA -2.121 60.038 62.300 -0.236 0.000 0.823 28 V CB -0.070 31.668 31.823 -0.142 0.000 1.010 28 V HN 0.897 8.840 8.190 -0.411 0.000 0.443 29 F N 8.726 128.687 119.950 0.019 0.000 2.424 29 F HA 0.374 5.140 4.527 0.083 -0.190 0.356 29 F C -0.689 175.166 175.800 0.092 0.000 1.110 29 F CA -0.313 57.743 58.000 0.093 0.000 1.161 29 F CB 1.037 40.151 39.000 0.190 0.000 1.115 29 F HN 0.794 9.223 8.300 0.215 0.000 0.507 30 K N 3.633 124.173 120.400 0.234 0.000 2.358 30 K HA 0.401 4.925 4.320 0.143 -0.118 0.260 30 K C -1.134 175.563 176.600 0.163 0.000 0.956 30 K CA -1.633 54.744 56.287 0.151 0.000 0.834 30 K CB 3.369 35.916 32.500 0.078 0.000 1.102 30 K HN 0.868 9.249 8.250 0.218 0.000 0.431 31 N N 5.815 124.599 118.700 0.141 0.000 2.440 31 N HA -0.173 4.728 4.740 0.268 0.000 0.265 31 N C -0.808 174.816 175.510 0.189 0.000 1.239 31 N CA 1.264 54.418 53.050 0.173 0.000 0.909 31 N CB 0.379 38.876 38.487 0.018 0.000 1.066 31 N HN 0.409 8.857 8.380 0.113 0.000 0.474 32 N N 6.992 125.896 118.700 0.339 0.000 2.677 32 N HA 0.267 5.151 4.740 0.240 0.000 0.242 32 N C -2.165 173.605 175.510 0.434 0.000 1.044 32 N CA 0.698 53.933 53.050 0.307 0.000 0.934 32 N CB 3.093 41.684 38.487 0.173 0.000 1.595 32 N HN 0.334 8.942 8.380 0.381 0.000 0.459 33 A N -5.237 117.802 122.820 0.364 0.000 2.604 33 A HA 0.333 4.596 4.320 -0.095 0.000 0.295 33 A C -1.365 176.183 177.584 -0.061 0.000 1.067 33 A CA -0.346 51.713 52.037 0.037 0.000 0.683 33 A CB 1.513 20.523 19.000 0.016 0.000 1.281 33 A HN -0.241 8.140 8.150 0.385 0.000 0.407 34 G N -0.497 108.002 108.800 -0.502 0.000 2.160 34 G HA2 -0.327 3.367 3.960 -0.445 0.000 0.251 34 G HA3 -0.327 3.504 3.960 -0.216 0.000 0.251 34 G C -1.482 173.062 174.900 -0.593 0.000 1.008 34 G CA 0.554 45.407 45.100 -0.413 0.000 0.724 34 G HN 0.411 8.280 8.290 -0.702 0.000 0.514 35 F N -2.431 117.324 119.950 -0.324 0.000 2.440 35 F HA 0.125 4.000 4.527 -1.088 0.000 0.323 35 F C -1.473 174.170 175.800 -0.261 0.000 1.192 35 F CA -3.909 53.788 58.000 -0.505 0.000 1.252 35 F CB -0.936 37.965 39.000 -0.165 0.000 1.214 35 F HN -0.640 6.656 8.300 -1.611 0.037 0.578 36 P HA 0.217 4.904 4.420 0.122 -0.194 0.272 36 P C -1.796 175.382 177.300 -0.204 0.000 1.223 36 P CA -0.200 62.900 63.100 -0.001 0.000 0.784 36 P CB 1.109 32.808 31.700 -0.001 0.000 0.923 37 H N -1.152 117.982 119.070 0.107 0.000 2.977 37 H HA 0.451 4.993 4.556 -0.022 0.000 0.350 37 H C -1.369 173.938 175.328 -0.035 0.000 1.238 37 H CA -1.116 54.952 56.048 0.033 0.000 1.124 37 H CB 5.352 35.159 29.762 0.075 0.000 1.866 37 H HN 0.189 8.542 8.280 0.121 0.000 0.550 38 N N -1.946 116.802 118.700 0.079 0.000 2.853 38 N HA 0.191 4.875 4.740 -0.094 0.000 0.258 38 N C -2.028 173.408 175.510 -0.123 0.000 1.444 38 N CA -1.091 51.910 53.050 -0.081 0.000 0.837 38 N CB 2.965 41.371 38.487 -0.136 0.000 1.489 38 N HN -0.076 8.374 8.380 0.116 0.000 0.529 39 I N -2.102 118.267 120.570 -0.334 0.000 2.468 39 I HA 0.201 4.323 4.170 -0.303 -0.134 0.285 39 I C -1.550 174.258 176.117 -0.514 0.000 1.039 39 I CA -0.427 60.591 61.300 -0.470 0.000 1.074 39 I CB 2.360 39.859 38.000 -0.835 0.000 1.228 39 I HN -0.233 7.716 8.210 -0.435 0.000 0.436 40 V N 6.291 125.866 119.914 -0.565 0.000 2.531 40 V HA 0.636 4.546 4.120 -0.349 0.000 0.301 40 V C -1.150 174.577 176.094 -0.610 0.000 1.034 40 V CA -2.517 59.441 62.300 -0.571 0.000 0.865 40 V CB 2.754 34.126 31.823 -0.753 0.000 0.995 40 V HN 0.742 8.588 8.190 -0.573 0.000 0.424 41 F N 6.289 126.147 119.950 -0.154 0.000 2.404 41 F HA 0.094 4.817 4.527 0.114 -0.127 0.345 41 F C 0.016 175.861 175.800 0.075 0.000 1.110 41 F CA 0.265 58.290 58.000 0.042 0.000 1.130 41 F CB 1.576 40.660 39.000 0.140 0.000 1.129 41 F HN 0.288 8.674 8.300 0.143 0.000 0.500 42 D N 3.200 123.800 120.400 0.335 0.000 2.358 42 D HA -0.027 4.839 4.640 0.376 0.000 0.258 42 D C 1.085 177.523 176.300 0.230 0.000 1.223 42 D CA -0.467 53.732 54.000 0.332 0.000 0.886 42 D CB 0.932 41.921 40.800 0.315 0.000 1.120 42 D HN -0.104 8.471 8.370 0.341 0.000 0.482 43 E N 6.345 126.653 120.200 0.180 0.000 2.265 43 E HA -0.295 4.128 4.350 0.121 0.000 0.196 43 E C 0.470 177.116 176.600 0.076 0.000 0.996 43 E CA 2.199 58.670 56.400 0.117 0.000 0.832 43 E CB -0.369 29.387 29.700 0.093 0.000 0.756 43 E HN 0.518 8.993 8.360 0.191 0.000 0.491 44 D N -1.694 118.751 120.400 0.075 0.000 2.339 44 D HA 0.148 4.805 4.640 0.028 0.000 0.217 44 D C -0.051 176.269 176.300 0.033 0.000 1.050 44 D CA 1.135 55.160 54.000 0.042 0.000 0.856 44 D CB 0.802 41.624 40.800 0.036 0.000 0.922 44 D HN -0.315 8.348 8.370 0.097 -0.234 0.518 45 S N 0.170 115.904 115.700 0.058 0.000 2.617 45 S HA 0.338 4.819 4.470 0.017 0.000 0.237 45 S C -1.921 172.703 174.600 0.040 0.000 1.142 45 S CA 0.189 58.417 58.200 0.048 0.000 1.167 45 S CB 0.713 63.960 63.200 0.078 0.000 1.068 45 S HN -0.039 8.131 8.310 0.089 0.193 0.470 46 I N -3.961 116.581 120.570 -0.046 0.000 3.095 46 I HA 0.913 5.054 4.170 -0.362 -0.188 0.310 46 I C -2.751 173.194 176.117 -0.287 0.000 1.196 46 I CA -3.807 57.349 61.300 -0.240 0.000 0.985 46 I CB 2.433 40.340 38.000 -0.155 0.000 1.250 46 I HN -0.878 7.309 8.210 -0.037 0.000 0.446 47 P HA 0.019 4.305 4.420 -0.223 0.000 0.266 47 P C -0.800 176.400 177.300 -0.166 0.000 1.195 47 P CA -0.380 62.546 63.100 -0.291 0.000 0.768 47 P CB 0.335 31.839 31.700 -0.327 0.000 0.838 48 S N 2.384 118.023 115.700 -0.102 0.000 2.563 48 S HA -0.143 4.295 4.470 -0.053 0.000 0.294 48 S C 1.024 175.595 174.600 -0.048 0.000 1.279 48 S CA 1.784 59.948 58.200 -0.060 0.000 1.069 48 S CB 0.113 63.288 63.200 -0.042 0.000 0.828 48 S HN 0.102 8.354 8.310 -0.096 0.000 0.497 49 G N 3.726 112.507 108.800 -0.033 0.000 2.225 49 G HA2 -0.105 3.847 3.960 -0.013 0.000 0.254 49 G HA3 -0.105 3.844 3.960 -0.018 0.000 0.254 49 G C -0.437 174.454 174.900 -0.015 0.000 0.988 49 G CA -0.202 44.886 45.100 -0.019 0.000 0.625 49 G HN 0.289 8.562 8.290 -0.029 0.000 0.527 50 V N 2.331 122.229 119.914 -0.026 0.000 2.614 50 V HA -0.076 4.044 4.120 0.001 0.000 0.291 50 V C -0.365 175.730 176.094 0.002 0.000 1.049 50 V CA -0.093 62.200 62.300 -0.010 0.000 1.038 50 V CB 0.034 31.845 31.823 -0.021 0.000 0.980 50 V HN -0.589 7.494 8.190 -0.047 0.079 0.481 51 D N 6.088 126.495 120.400 0.012 0.000 2.393 51 D HA 0.021 4.675 4.640 0.022 0.000 0.232 51 D C 0.328 176.646 176.300 0.030 0.000 1.192 51 D CA -0.915 53.097 54.000 0.020 0.000 0.882 51 D CB 0.775 41.586 40.800 0.019 0.000 1.038 51 D HN 0.086 8.463 8.370 0.011 0.000 0.499 52 A N 7.554 130.402 122.820 0.047 0.000 2.032 52 A HA -0.347 4.017 4.320 0.072 0.000 0.221 52 A C 1.296 178.929 177.584 0.083 0.000 1.165 52 A CA 2.644 54.729 52.037 0.079 0.000 0.645 52 A CB -0.238 18.830 19.000 0.114 0.000 0.807 52 A HN 0.541 8.718 8.150 0.046 0.000 0.453 53 S N -2.373 113.365 115.700 0.063 0.000 2.402 53 S HA -0.216 4.295 4.470 0.069 0.000 0.229 53 S C 1.418 176.061 174.600 0.072 0.000 1.021 53 S CA 2.894 61.132 58.200 0.063 0.000 0.974 53 S CB -0.446 62.781 63.200 0.046 0.000 0.800 53 S HN -0.303 8.243 8.310 0.053 -0.204 0.484 54 K N -1.678 118.756 120.400 0.056 0.000 2.296 54 K HA -0.102 4.253 4.320 0.057 0.000 0.200 54 K C 0.918 177.559 176.600 0.068 0.000 1.048 54 K CA 1.395 57.713 56.287 0.051 0.000 0.966 54 K CB 0.467 32.980 32.500 0.022 0.000 0.754 54 K HN -0.420 7.836 8.250 0.043 0.019 0.466 55 I N -10.603 110.008 120.570 0.068 0.000 4.154 55 I HA 0.246 4.466 4.170 0.082 0.000 0.334 55 I C -0.337 175.999 176.117 0.365 0.000 1.371 55 I CA -0.731 60.616 61.300 0.079 0.000 1.110 55 I CB 1.319 39.165 38.000 -0.257 0.000 1.085 55 I HN -0.826 7.384 8.210 0.054 0.033 0.398 56 S N 0.460 116.364 115.700 0.340 0.000 2.607 56 S HA 0.156 4.861 4.470 0.392 0.000 0.303 56 S C -0.641 173.956 174.600 -0.006 0.000 1.086 56 S CA -0.823 57.544 58.200 0.279 0.000 0.995 56 S CB 1.939 65.287 63.200 0.245 0.000 1.084 56 S HN -0.689 7.756 8.310 0.225 0.000 0.507 57 M N 2.132 121.509 119.600 -0.372 0.000 2.227 57 M HA 0.074 4.334 4.480 -0.366 0.000 0.316 57 M C -0.327 175.856 176.300 -0.195 0.000 1.144 57 M CA 0.484 55.524 55.300 -0.434 0.000 1.121 57 M CB 2.052 34.288 32.600 -0.606 0.000 1.440 57 M HN -0.069 7.980 8.290 -0.402 0.000 0.473 58 S N 0.031 115.650 115.700 -0.134 0.000 2.601 58 S HA 0.020 4.458 4.470 -0.054 0.000 0.271 58 S C 1.594 176.143 174.600 -0.085 0.000 1.305 58 S CA -1.440 56.717 58.200 -0.072 0.000 1.022 58 S CB 1.100 64.275 63.200 -0.041 0.000 0.940 58 S HN 0.499 9.370 8.310 -0.140 -0.646 0.525 59 E N 5.092 125.264 120.200 -0.047 0.000 2.204 59 E HA -0.202 4.118 4.350 -0.050 0.000 0.195 59 E C 0.353 176.935 176.600 -0.031 0.000 0.990 59 E CA 2.639 59.022 56.400 -0.028 0.000 0.821 59 E CB -0.041 29.675 29.700 0.027 0.000 0.750 59 E HN 0.592 8.937 8.360 -0.024 0.000 0.477 60 E N -4.208 115.974 120.200 -0.031 0.000 2.478 60 E HA 0.020 4.355 4.350 -0.026 0.000 0.194 60 E C -0.513 176.062 176.600 -0.040 0.000 1.045 60 E CA 0.151 56.534 56.400 -0.028 0.000 0.868 60 E CB -0.083 29.606 29.700 -0.017 0.000 0.885 60 E HN -0.724 7.582 8.360 -0.028 0.037 0.505 61 D N 0.825 121.189 120.400 -0.059 0.000 2.256 61 D HA 0.029 4.637 4.640 -0.052 0.000 0.250 61 D C -1.480 174.771 176.300 -0.081 0.000 1.093 61 D CA 0.401 54.358 54.000 -0.072 0.000 0.882 61 D CB 0.841 41.581 40.800 -0.098 0.000 1.185 61 D HN -0.504 7.651 8.370 -0.070 0.173 0.437 62 L N -0.309 120.878 121.223 -0.059 0.000 2.409 62 L HA 0.197 4.603 4.340 -0.055 -0.099 0.262 62 L C -0.717 176.136 176.870 -0.027 0.000 0.992 62 L CA -1.807 53.006 54.840 -0.045 0.000 0.817 62 L CB 3.445 45.484 42.059 -0.033 0.000 1.350 62 L HN -0.024 8.178 8.230 -0.047 0.000 0.411 63 L N 0.818 122.038 121.223 -0.005 0.000 2.255 63 L HA 0.166 4.583 4.340 -0.010 -0.083 0.289 63 L C -0.898 175.967 176.870 -0.008 0.000 1.046 63 L CA -0.375 54.468 54.840 0.004 0.000 0.816 63 L CB 0.090 42.176 42.059 0.045 0.000 1.197 63 L HN 0.748 8.985 8.230 0.012 0.000 0.427 64 N N 4.842 123.512 118.700 -0.051 0.000 2.415 64 N HA 0.080 4.831 4.740 0.019 0.000 0.174 64 N C -0.621 174.771 175.510 -0.196 0.000 1.048 64 N CA 1.344 54.365 53.050 -0.047 0.000 0.895 64 N CB 1.716 40.191 38.487 -0.020 0.000 1.036 64 N HN 0.533 9.106 8.380 -0.053 -0.224 0.449 65 A N -0.302 122.311 122.820 -0.345 0.000 2.380 65 A HA 0.317 4.245 4.320 -0.653 0.000 0.315 65 A C -1.871 175.249 177.584 -0.773 0.000 1.101 65 A CA -1.588 50.115 52.037 -0.558 0.000 0.771 65 A CB 2.624 21.480 19.000 -0.240 0.000 1.287 65 A HN -0.040 8.350 8.150 -0.241 -0.385 0.436 66 K N 2.588 122.444 120.400 -0.905 0.000 2.484 66 K HA -0.595 3.358 4.320 -0.612 0.000 0.280 66 K C 1.330 177.795 176.600 -0.226 0.000 1.013 66 K CA 1.577 57.541 56.287 -0.538 0.000 1.029 66 K CB -0.173 32.227 32.500 -0.166 0.000 0.902 66 K HN 0.469 8.225 8.250 -0.823 0.000 0.481 67 G N 6.143 114.869 108.800 -0.124 0.000 2.217 67 G HA2 -0.464 3.487 3.960 -0.016 0.000 0.246 67 G HA3 -0.464 3.468 3.960 -0.047 0.000 0.246 67 G C -0.453 174.425 174.900 -0.038 0.000 0.990 67 G CA -0.362 44.707 45.100 -0.051 0.000 0.627 67 G HN 0.602 8.832 8.290 -0.101 0.000 0.522 68 E N 1.516 121.677 120.200 -0.066 0.000 2.392 68 E HA -0.054 4.291 4.350 -0.007 0.000 0.264 68 E C -1.009 175.620 176.600 0.049 0.000 1.024 68 E CA 0.867 57.257 56.400 -0.018 0.000 0.903 68 E CB 0.777 30.456 29.700 -0.034 0.000 0.963 68 E HN -0.572 7.643 8.360 -0.131 0.066 0.432 69 T N -1.254 113.349 114.554 0.082 0.000 2.930 69 T HA 0.887 5.540 4.350 0.172 -0.200 0.290 69 T C -1.151 173.689 174.700 0.233 0.000 1.052 69 T CA -2.390 59.796 62.100 0.143 0.000 1.017 69 T CB 2.639 71.556 68.868 0.082 0.000 1.137 69 T HN 0.179 8.458 8.240 0.065 0.000 0.511 70 F N 1.440 121.469 119.950 0.133 0.000 2.539 70 F HA 0.276 4.862 4.527 0.099 0.000 0.328 70 F C -2.236 173.692 175.800 0.213 0.000 1.148 70 F CA -1.399 56.688 58.000 0.146 0.000 0.940 70 F CB 3.721 42.793 39.000 0.119 0.000 1.194 70 F HN 0.201 8.717 8.300 0.360 0.000 0.438 71 E N 7.825 127.756 120.200 -0.447 0.000 2.202 71 E HA 0.973 5.376 4.350 -0.238 -0.197 0.272 71 E C -1.488 174.729 176.600 -0.639 0.000 0.951 71 E CA -1.841 54.329 56.400 -0.384 0.000 0.813 71 E CB 3.010 32.572 29.700 -0.230 0.000 1.151 71 E HN -0.001 8.073 8.360 -0.476 0.000 0.398 72 V N 2.134 121.840 119.914 -0.346 0.000 2.969 72 V HA 0.321 4.269 4.120 -0.286 0.000 0.304 72 V C -3.011 172.991 176.094 -0.153 0.000 1.192 72 V CA -1.931 60.218 62.300 -0.252 0.000 0.962 72 V CB 3.973 35.716 31.823 -0.132 0.000 1.045 72 V HN 0.338 8.383 8.190 -0.241 0.000 0.428 73 A N 6.626 129.362 122.820 -0.140 0.000 2.331 73 A HA 0.523 4.923 4.320 -0.119 -0.151 0.320 73 A C -1.424 176.075 177.584 -0.141 0.000 1.138 73 A CA -1.517 50.447 52.037 -0.122 0.000 0.790 73 A CB 1.927 20.869 19.000 -0.096 0.000 1.206 73 A HN 0.196 8.262 8.150 -0.139 0.000 0.470 74 L N 1.896 123.018 121.223 -0.168 0.000 2.325 74 L HA 0.374 4.590 4.340 -0.206 0.000 0.278 74 L C -0.080 176.728 176.870 -0.104 0.000 1.023 74 L CA -0.708 54.001 54.840 -0.219 0.000 0.811 74 L CB 1.733 43.511 42.059 -0.468 0.000 1.249 74 L HN 0.100 8.241 8.230 -0.148 0.000 0.431 75 S N 2.208 117.883 115.700 -0.042 0.000 2.807 75 S HA -0.026 4.437 4.470 -0.011 0.000 0.247 75 S C 0.471 175.101 174.600 0.050 0.000 1.078 75 S CA 0.631 58.831 58.200 0.001 0.000 0.867 75 S CB 1.194 64.392 63.200 -0.003 0.000 0.797 75 S HN 0.465 8.758 8.310 -0.028 0.000 0.515 76 N N 1.979 120.741 118.700 0.103 0.000 2.454 76 N HA -0.096 4.687 4.740 0.072 0.000 0.260 76 N C -0.479 175.139 175.510 0.180 0.000 1.218 76 N CA 0.704 53.826 53.050 0.119 0.000 0.904 76 N CB 0.570 39.116 38.487 0.098 0.000 1.065 76 N HN -0.143 8.303 8.380 0.110 0.000 0.462 77 K N 1.192 121.654 120.400 0.104 0.000 2.237 77 K HA -0.294 4.213 4.320 0.141 -0.102 0.270 77 K C 0.431 177.084 176.600 0.088 0.000 1.015 77 K CA 0.809 57.161 56.287 0.108 0.000 0.949 77 K CB 0.801 33.336 32.500 0.057 0.000 0.976 77 K HN 0.079 8.369 8.250 0.067 0.000 0.472 78 G N 2.101 110.969 108.800 0.112 0.000 2.346 78 G HA2 -0.193 3.786 3.960 0.032 0.000 0.294 78 G HA3 -0.193 3.742 3.960 -0.041 0.000 0.294 78 G C -2.780 172.184 174.900 0.106 0.000 1.294 78 G CA -0.479 44.640 45.100 0.032 0.000 0.962 78 G HN 0.089 8.467 8.290 0.147 0.000 0.508 79 E N 0.061 120.264 120.200 0.006 0.000 2.191 79 E HA 0.473 5.092 4.350 0.204 -0.146 0.278 79 E C -1.042 175.581 176.600 0.038 0.000 0.972 79 E CA -0.642 55.811 56.400 0.089 0.000 0.804 79 E CB 1.762 31.483 29.700 0.034 0.000 1.110 79 E HN 0.013 8.341 8.360 -0.053 0.000 0.394 80 Y N 3.372 123.731 120.300 0.099 0.000 2.338 80 Y HA 0.360 5.335 4.550 0.203 -0.303 0.333 80 Y C -0.696 175.355 175.900 0.252 0.000 0.968 80 Y CA -1.599 56.641 58.100 0.233 0.000 1.123 80 Y CB 2.059 40.729 38.460 0.351 0.000 1.165 80 Y HN 0.880 9.426 8.280 0.444 0.000 0.452 81 S N 3.291 119.182 115.700 0.319 0.000 2.508 81 S HA 0.599 5.177 4.470 -0.050 -0.138 0.284 81 S C -0.875 173.819 174.600 0.156 0.000 1.192 81 S CA -0.265 57.997 58.200 0.103 0.000 1.070 81 S CB 1.314 64.543 63.200 0.048 0.000 1.004 81 S HN 0.400 8.889 8.310 0.298 0.000 0.493 82 F N 0.096 119.979 119.950 -0.111 0.000 2.643 82 F HA 1.075 5.514 4.527 -0.405 -0.155 0.314 82 F C -2.591 173.122 175.800 -0.145 0.000 1.096 82 F CA -2.374 55.378 58.000 -0.415 0.000 0.953 82 F CB 3.551 41.882 39.000 -1.114 0.000 1.345 82 F HN 0.470 8.360 8.300 -0.683 0.000 0.468 83 Y N -6.231 114.091 120.300 0.037 0.000 2.689 83 Y HA 0.510 5.315 4.550 0.269 -0.093 0.333 83 Y C -2.766 173.308 175.900 0.290 0.000 1.208 83 Y CA -2.128 56.081 58.100 0.182 0.000 1.055 83 Y CB 1.664 40.168 38.460 0.074 0.000 1.304 83 Y HN 0.525 8.578 8.280 -0.378 0.000 0.455 84 C N 2.514 122.118 119.300 0.507 0.000 2.255 84 C HA 0.727 5.595 4.460 0.166 -0.308 0.326 84 C C 1.692 176.860 174.990 0.297 0.000 1.258 84 C CA -2.646 56.536 59.018 0.272 0.000 1.676 84 C CB -0.110 27.733 27.740 0.172 0.000 2.314 84 C HN 0.067 8.642 8.230 0.574 0.000 0.509 85 S N 10.940 126.761 115.700 0.203 0.000 2.365 85 S HA -0.195 4.561 4.470 0.478 0.000 0.225 85 S C 0.020 174.668 174.600 0.080 0.000 1.039 85 S CA 4.275 62.618 58.200 0.237 0.000 1.033 85 S CB -2.244 61.059 63.200 0.171 0.000 0.887 85 S HN 0.525 9.172 8.310 0.075 -0.292 0.447 86 P HA -0.059 4.301 4.420 -0.100 0.000 0.229 86 P C -0.027 177.169 177.300 -0.173 0.000 1.160 86 P CA 1.842 64.818 63.100 -0.208 0.000 0.777 86 P CB -0.263 31.190 31.700 -0.412 0.000 0.814 87 H N -3.412 115.716 119.070 0.097 0.000 2.662 87 H HA 0.386 4.974 4.556 0.053 0.000 0.268 87 H C 0.070 175.445 175.328 0.078 0.000 1.152 87 H CA -1.472 54.623 56.048 0.078 0.000 1.072 87 H CB 0.424 30.242 29.762 0.093 0.000 1.660 87 H HN -0.609 7.636 8.280 0.009 0.040 0.584 88 Q N 2.398 122.306 119.800 0.180 0.000 2.061 88 Q HA -0.329 4.108 4.340 0.162 0.000 0.204 88 Q C 2.310 178.342 176.000 0.053 0.000 0.984 88 Q CA 3.788 59.656 55.803 0.109 0.000 0.846 88 Q CB -0.155 28.577 28.738 -0.011 0.000 0.902 88 Q HN -0.697 7.666 8.270 0.155 0.000 0.421 89 G N -0.789 108.035 108.800 0.041 0.000 2.432 89 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 89 G HA3 -0.272 3.698 3.960 0.016 0.000 0.219 89 G C 0.079 174.999 174.900 0.033 0.000 1.135 89 G CA 1.005 46.118 45.100 0.022 0.000 0.767 89 G HN 0.578 8.897 8.290 0.048 0.000 0.550 90 A N 0.406 123.261 122.820 0.059 0.000 2.168 90 A HA 0.057 4.390 4.320 0.023 0.000 0.215 90 A C 0.533 178.136 177.584 0.031 0.000 1.152 90 A CA -0.197 51.863 52.037 0.039 0.000 0.716 90 A CB -0.130 18.889 19.000 0.032 0.000 0.794 90 A HN -0.597 7.484 8.150 0.093 0.124 0.465 91 G N -2.687 106.144 108.800 0.051 0.000 2.134 91 G HA2 -0.232 3.755 3.960 0.045 0.000 0.209 91 G HA3 -0.232 3.749 3.960 0.036 0.000 0.209 91 G C -0.329 174.622 174.900 0.086 0.000 0.993 91 G CA -0.341 44.790 45.100 0.051 0.000 0.669 91 G HN -0.399 7.733 8.290 0.061 0.195 0.519 92 M N 3.861 123.531 119.600 0.117 0.000 3.011 92 M HA 0.116 4.675 4.480 0.131 0.000 0.292 92 M C -2.251 174.277 176.300 0.380 0.000 1.440 92 M CA 0.408 55.799 55.300 0.151 0.000 1.552 92 M CB -0.990 31.634 32.600 0.040 0.000 1.187 92 M HN -0.489 7.875 8.290 0.123 0.000 0.520 93 V N -1.406 118.721 119.914 0.355 0.000 3.102 93 V HA 1.060 5.441 4.120 0.210 -0.135 0.312 93 V C -1.670 174.379 176.094 -0.075 0.000 1.135 93 V CA -3.773 58.632 62.300 0.175 0.000 1.022 93 V CB 4.038 35.888 31.823 0.044 0.000 1.056 93 V HN -0.444 7.867 8.190 0.265 0.038 0.436 94 G N -1.152 107.212 108.800 -0.726 0.000 2.608 94 G HA2 0.520 4.241 3.960 -0.497 0.000 0.291 94 G HA3 0.520 3.663 3.960 -1.402 -0.025 0.291 94 G C -3.355 170.786 174.900 -1.266 0.000 1.425 94 G CA 0.190 44.640 45.100 -1.084 0.000 0.787 94 G HN 0.185 7.966 8.290 -0.849 0.000 0.484 95 K N -0.198 119.743 120.400 -0.764 0.000 2.565 95 K HA 0.844 5.163 4.320 -0.336 -0.200 0.251 95 K C -2.673 173.766 176.600 -0.268 0.000 0.956 95 K CA -0.504 55.562 56.287 -0.368 0.000 0.809 95 K CB 4.567 36.948 32.500 -0.197 0.000 1.267 95 K HN 0.420 8.345 8.250 -0.542 0.000 0.438 96 V N 6.804 126.668 119.914 -0.084 0.000 2.555 96 V HA 1.029 5.016 4.120 -0.583 -0.216 0.302 96 V C -2.101 173.993 176.094 -0.001 0.000 1.038 96 V CA -3.697 58.417 62.300 -0.310 0.000 0.887 96 V CB 3.900 35.487 31.823 -0.393 0.000 0.991 96 V HN 0.762 9.046 8.190 0.156 0.000 0.434 97 T N 10.802 125.333 114.554 -0.038 0.000 2.770 97 T HA 0.346 4.937 4.350 0.138 -0.159 0.283 97 T C -1.387 173.355 174.700 0.071 0.000 0.988 97 T CA -0.205 61.935 62.100 0.066 0.000 0.957 97 T CB 1.270 70.160 68.868 0.036 0.000 0.930 97 T HN 0.277 8.442 8.240 -0.124 0.000 0.443 98 V N 8.301 128.294 119.914 0.132 0.000 2.333 98 V HA 0.542 4.884 4.120 0.057 -0.189 0.274 98 V C -0.986 175.158 176.094 0.083 0.000 1.028 98 V CA -1.660 60.698 62.300 0.095 0.000 0.851 98 V CB -0.847 31.047 31.823 0.119 0.000 1.000 98 V HN 0.608 8.924 8.190 0.210 0.000 0.456 99 N N 0.000 118.733 118.700 0.055 0.000 1.763 99 N HA 0.000 4.767 4.740 0.046 0.000 0.220 99 N CA 0.000 53.076 53.050 0.043 0.000 0.885 99 N CB 0.000 38.510 38.487 0.039 0.000 1.341 99 N HN 0.000 8.410 8.380 0.050 0.000 0.667