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 1jh3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALFSGDIANL TAAEIEQGFK DVPSFVHEGG DVPLVELLVS AGISPSKRQA DATA SEQUENCE REDIQNGAIY VNGERLQDVG AILTAEHRLE GRFTVIRRGK KKYYLIRYA 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 A HA 0.000 4.302 4.320 -0.031 0.000 0.244 1 A C 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 2 L N -0.998 120.169 121.223 -0.093 0.000 2.622 2 L HA 0.302 4.713 4.340 0.119 0.000 0.258 2 L C -2.163 174.609 176.870 -0.163 0.000 0.996 2 L CA 0.785 55.618 54.840 -0.013 0.000 0.858 2 L CB 1.419 43.459 42.059 -0.032 0.000 1.449 2 L HN 0.114 8.174 8.230 -0.283 0.000 0.411 3 F N 1.897 121.852 119.950 0.008 0.000 2.599 3 F HA 0.413 4.948 4.527 0.013 0.000 0.311 3 F C -0.841 174.965 175.800 0.011 0.000 1.076 3 F CA -0.481 57.527 58.000 0.012 0.000 0.937 3 F CB 2.283 41.292 39.000 0.016 0.000 1.282 3 F HN -0.046 8.424 8.300 0.283 0.000 0.460 4 S N 0.132 115.952 115.700 0.200 0.000 2.607 4 S HA 0.923 5.470 4.470 0.129 0.000 0.273 4 S C -1.064 173.610 174.600 0.124 0.000 1.148 4 S CA -1.053 57.224 58.200 0.129 0.000 0.833 4 S CB 3.801 67.044 63.200 0.071 0.000 1.130 4 S HN 0.713 9.148 8.310 0.208 0.000 0.470 5 G N 2.638 111.491 108.800 0.089 0.000 2.334 5 G HA2 -0.144 3.855 3.960 0.066 0.000 0.249 5 G HA3 -0.144 3.875 3.960 0.098 0.000 0.249 5 G C -0.808 174.129 174.900 0.061 0.000 1.327 5 G CA 0.174 45.322 45.100 0.079 0.000 0.979 5 G HN -0.013 8.322 8.290 0.074 0.000 0.471 6 D N 0.168 120.602 120.400 0.056 0.000 2.113 6 D HA 0.147 4.812 4.640 0.041 0.000 0.206 6 D C 1.522 177.848 176.300 0.043 0.000 0.979 6 D CA 1.593 55.621 54.000 0.046 0.000 0.862 6 D CB 0.299 41.126 40.800 0.045 0.000 1.013 6 D HN 0.205 8.612 8.370 0.062 0.000 0.455 7 I N -4.579 116.016 120.570 0.043 0.000 3.826 7 I HA 0.150 4.340 4.170 0.032 0.000 0.319 7 I C 0.066 176.192 176.117 0.016 0.000 1.394 7 I CA -0.948 60.371 61.300 0.032 0.000 1.197 7 I CB -1.760 36.261 38.000 0.036 0.000 1.096 7 I HN -0.223 8.016 8.210 0.048 0.000 0.409 8 A N 1.250 124.088 122.820 0.030 0.000 2.239 8 A HA -0.130 4.178 4.320 -0.020 0.000 0.209 8 A C 0.193 177.786 177.584 0.014 0.000 1.171 8 A CA 1.742 53.797 52.037 0.031 0.000 0.768 8 A CB -0.039 19.024 19.000 0.104 0.000 0.790 8 A HN 0.236 8.297 8.150 0.044 0.116 0.478 9 N N -3.793 114.914 118.700 0.012 0.000 2.368 9 N HA -0.037 4.702 4.740 -0.002 0.000 0.178 9 N C 0.376 175.888 175.510 0.004 0.000 1.076 9 N CA 0.754 53.807 53.050 0.005 0.000 0.889 9 N CB 1.231 39.726 38.487 0.012 0.000 1.040 9 N HN 0.038 8.367 8.380 0.019 0.063 0.463 10 L N -3.758 117.476 121.223 0.020 0.000 2.502 10 L HA 0.388 4.756 4.340 0.047 0.000 0.249 10 L C -1.442 175.440 176.870 0.020 0.000 1.446 10 L CA -0.542 54.334 54.840 0.060 0.000 0.887 10 L CB 0.323 42.483 42.059 0.168 0.000 1.126 10 L HN -0.536 7.576 8.230 0.016 0.127 0.509 11 T N -0.353 114.172 114.554 -0.048 0.000 2.914 11 T HA 0.102 4.433 4.350 -0.032 0.000 0.313 11 T C 0.770 175.432 174.700 -0.063 0.000 1.137 11 T CA -1.792 60.262 62.100 -0.077 0.000 0.946 11 T CB 1.489 70.235 68.868 -0.204 0.000 1.558 11 T HN -0.828 7.366 8.240 -0.077 0.000 0.565 12 A N 0.779 123.576 122.820 -0.038 0.000 1.855 12 A HA -0.231 4.018 4.320 -0.119 0.000 0.215 12 A C 1.956 179.395 177.584 -0.241 0.000 1.191 12 A CA 3.518 55.529 52.037 -0.044 0.000 0.613 12 A CB -1.398 17.728 19.000 0.210 0.000 0.829 12 A HN 0.342 8.461 8.150 -0.052 0.000 0.442 13 A N -2.618 120.115 122.820 -0.145 0.000 2.066 13 A HA -0.106 4.112 4.320 -0.171 0.000 0.218 13 A C 1.889 179.366 177.584 -0.178 0.000 1.157 13 A CA 2.687 54.632 52.037 -0.153 0.000 0.670 13 A CB -0.734 18.208 19.000 -0.097 0.000 0.804 13 A HN 0.346 8.428 8.150 -0.113 0.000 0.453 14 E N -1.175 118.925 120.200 -0.166 0.000 2.170 14 E HA -0.099 4.149 4.350 -0.170 0.000 0.191 14 E C 2.055 178.557 176.600 -0.163 0.000 0.981 14 E CA 2.178 58.484 56.400 -0.156 0.000 0.830 14 E CB -0.297 29.331 29.700 -0.120 0.000 0.775 14 E HN 0.284 8.405 8.360 -0.156 0.146 0.470 15 I N 1.153 121.657 120.570 -0.110 0.000 2.233 15 I HA -0.520 3.861 4.170 0.352 0.000 0.243 15 I C 1.625 177.672 176.117 -0.117 0.000 1.093 15 I CA 4.360 65.689 61.300 0.048 0.000 1.380 15 I CB 0.008 38.007 38.000 -0.001 0.000 1.067 15 I HN 0.521 8.532 8.210 -0.151 0.108 0.413 16 E N -0.777 119.222 120.200 -0.335 0.000 2.033 16 E HA -0.494 3.696 4.350 -0.267 0.000 0.199 16 E C 2.407 178.881 176.600 -0.210 0.000 1.011 16 E CA 3.851 60.074 56.400 -0.296 0.000 0.815 16 E CB -0.402 29.105 29.700 -0.323 0.000 0.755 16 E HN 0.021 8.104 8.360 -0.462 0.000 0.451 17 Q N -2.488 117.177 119.800 -0.224 0.000 2.297 17 Q HA -0.130 4.108 4.340 -0.170 0.000 0.204 17 Q C 1.854 177.652 176.000 -0.337 0.000 0.962 17 Q CA 1.604 57.277 55.803 -0.217 0.000 0.879 17 Q CB -0.200 28.433 28.738 -0.176 0.000 0.947 17 Q HN -0.250 7.885 8.270 -0.226 0.000 0.462 18 G N -1.503 106.978 108.800 -0.531 0.000 2.418 18 G HA2 -0.127 3.348 3.960 -0.809 0.000 0.217 18 G HA3 -0.127 3.009 3.960 -1.524 -0.090 0.217 18 G C 0.713 174.778 174.900 -1.391 0.000 1.158 18 G CA 1.587 46.020 45.100 -1.111 0.000 0.771 18 G HN -0.359 7.456 8.290 -0.428 0.218 0.545 19 F N -3.441 116.483 119.950 -0.044 0.000 2.772 19 F HA 0.303 4.891 4.527 0.101 0.000 0.316 19 F C -0.183 175.600 175.800 -0.030 0.000 1.114 19 F CA -2.221 55.788 58.000 0.014 0.000 1.191 19 F CB 0.705 39.722 39.000 0.028 0.000 1.065 19 F HN -0.232 7.723 8.300 -0.406 0.101 0.534 20 K N 0.867 121.242 120.400 -0.042 0.000 2.640 20 K HA -0.294 4.009 4.320 -0.029 0.000 0.193 20 K C 0.216 176.792 176.600 -0.038 0.000 1.036 20 K CA 2.429 58.688 56.287 -0.047 0.000 0.962 20 K CB -0.730 31.721 32.500 -0.081 0.000 0.791 20 K HN -0.253 7.916 8.250 -0.135 0.000 0.491 21 D N -2.649 117.743 120.400 -0.013 0.000 2.162 21 D HA -0.044 4.576 4.640 -0.033 0.000 0.203 21 D C 0.401 176.638 176.300 -0.105 0.000 0.967 21 D CA 1.827 55.810 54.000 -0.029 0.000 0.840 21 D CB 0.707 41.535 40.800 0.047 0.000 0.972 21 D HN -0.012 8.200 8.370 0.037 0.180 0.482 22 V N -2.584 117.236 119.914 -0.156 0.000 3.113 22 V HA 0.449 4.410 4.120 -0.266 0.000 0.316 22 V C -2.063 173.923 176.094 -0.180 0.000 1.125 22 V CA -4.491 57.625 62.300 -0.307 0.000 1.026 22 V CB -0.500 30.881 31.823 -0.737 0.000 1.080 22 V HN -0.380 7.758 8.190 -0.088 0.000 0.444 23 P HA 0.267 4.695 4.420 0.014 0.000 0.277 23 P C -1.255 176.088 177.300 0.071 0.000 1.276 23 P CA -0.711 62.392 63.100 0.004 0.000 0.788 23 P CB 0.749 32.487 31.700 0.064 0.000 1.114 24 S N -3.065 112.722 115.700 0.144 0.000 2.709 24 S HA 0.595 5.367 4.470 0.230 -0.164 0.302 24 S C -1.257 173.509 174.600 0.276 0.000 1.127 24 S CA -1.313 57.011 58.200 0.206 0.000 0.905 24 S CB 2.967 66.276 63.200 0.182 0.000 1.151 24 S HN -0.188 8.199 8.310 0.129 0.000 0.510 25 F N -0.315 119.677 119.950 0.071 0.000 2.650 25 F HA 0.396 4.945 4.527 0.036 0.000 0.320 25 F C -2.920 172.877 175.800 -0.005 0.000 1.091 25 F CA -0.725 57.289 58.000 0.022 0.000 0.962 25 F CB 4.004 42.993 39.000 -0.018 0.000 1.363 25 F HN 0.355 8.839 8.300 0.307 0.000 0.482 26 V N 3.154 122.453 119.914 -1.026 0.000 2.686 26 V HA 0.413 4.369 4.120 -0.477 -0.123 0.306 26 V C -1.789 173.601 176.094 -1.174 0.000 1.065 26 V CA -2.021 59.822 62.300 -0.762 0.000 0.894 26 V CB 2.218 33.843 31.823 -0.331 0.000 1.004 26 V HN 0.130 7.278 8.190 -1.737 0.000 0.424 27 H N 6.879 125.610 119.070 -0.566 0.000 2.713 27 H HA 0.413 4.772 4.556 -0.328 0.000 0.340 27 H C -1.521 173.753 175.328 -0.091 0.000 1.271 27 H CA -2.322 53.576 56.048 -0.250 0.000 1.306 27 H CB 2.560 32.370 29.762 0.079 0.000 1.839 27 H HN 0.527 8.762 8.280 -0.075 0.000 0.627 28 E N -0.021 120.217 120.200 0.063 0.000 2.438 28 E HA -0.174 4.165 4.350 -0.018 0.000 0.192 28 E C -0.333 176.226 176.600 -0.069 0.000 1.110 28 E CA -0.122 56.268 56.400 -0.017 0.000 0.893 28 E CB -0.381 29.308 29.700 -0.018 0.000 0.990 28 E HN 0.461 8.880 8.360 0.099 0.000 0.490 29 G N -0.902 107.854 108.800 -0.073 0.000 2.796 29 G HA2 -0.381 3.539 3.960 -0.067 0.000 0.226 29 G HA3 -0.381 3.461 3.960 -0.197 0.000 0.226 29 G C -1.173 173.620 174.900 -0.177 0.000 1.381 29 G CA -0.369 44.645 45.100 -0.144 0.000 0.867 29 G HN -0.415 7.764 8.290 0.011 0.117 0.552 30 G N -1.370 107.352 108.800 -0.130 0.000 2.722 30 G HA2 -0.358 3.566 3.960 -0.061 0.000 0.686 30 G HA3 -0.358 3.540 3.960 -0.103 0.000 0.686 30 G C -1.111 173.732 174.900 -0.095 0.000 1.282 30 G CA -0.818 44.224 45.100 -0.096 0.000 0.817 30 G HN 0.098 8.315 8.290 -0.122 0.000 0.605 31 D N -0.856 119.529 120.400 -0.025 0.000 2.362 31 D HA -0.100 4.555 4.640 0.025 0.000 0.242 31 D C -0.735 175.542 176.300 -0.037 0.000 1.132 31 D CA -0.305 53.696 54.000 0.002 0.000 0.907 31 D CB 0.798 41.633 40.800 0.059 0.000 1.195 31 D HN -0.065 8.299 8.370 -0.011 0.000 0.429 32 V N -1.423 118.481 119.914 -0.016 0.000 2.882 32 V HA 0.190 4.312 4.120 0.003 0.000 0.295 32 V C -2.571 173.533 176.094 0.016 0.000 1.273 32 V CA -3.520 58.789 62.300 0.016 0.000 0.949 32 V CB 4.064 35.929 31.823 0.071 0.000 1.071 32 V HN -0.228 7.955 8.190 -0.012 0.000 0.432 33 P HA 0.137 4.506 4.420 -0.085 0.000 0.271 33 P C 1.351 178.636 177.300 -0.024 0.000 1.218 33 P CA -0.723 62.354 63.100 -0.038 0.000 0.780 33 P CB 0.494 32.176 31.700 -0.029 0.000 0.901 34 L N 0.318 121.508 121.223 -0.054 0.000 2.064 34 L HA -0.271 4.048 4.340 -0.036 0.000 0.216 34 L C 1.593 178.433 176.870 -0.051 0.000 1.077 34 L CA 2.813 57.624 54.840 -0.048 0.000 0.766 34 L CB -2.111 39.914 42.059 -0.057 0.000 0.890 34 L HN -0.144 8.035 8.230 -0.085 0.000 0.435 35 V N -4.624 115.261 119.914 -0.050 0.000 3.461 35 V HA -0.217 3.860 4.120 -0.072 0.000 0.267 35 V C 0.623 176.683 176.094 -0.057 0.000 1.186 35 V CA 1.512 63.778 62.300 -0.058 0.000 1.154 35 V CB -1.009 30.784 31.823 -0.049 0.000 0.802 35 V HN -0.057 8.087 8.190 -0.045 0.019 0.474 36 E N -1.573 118.605 120.200 -0.037 0.000 2.290 36 E HA 0.130 4.451 4.350 -0.049 0.000 0.197 36 E C 2.110 178.686 176.600 -0.038 0.000 0.948 36 E CA 1.385 57.768 56.400 -0.028 0.000 0.895 36 E CB 1.134 30.839 29.700 0.007 0.000 0.865 36 E HN 0.135 8.299 8.360 -0.023 0.182 0.486 37 L N -1.233 119.983 121.223 -0.012 0.000 2.341 37 L HA 0.084 4.399 4.340 -0.041 0.000 0.214 37 L C 1.826 178.573 176.870 -0.204 0.000 1.115 37 L CA 2.826 57.641 54.840 -0.042 0.000 0.820 37 L CB -1.099 41.010 42.059 0.084 0.000 0.944 37 L HN -0.036 8.096 8.230 -0.004 0.096 0.452 38 L N -1.190 119.931 121.223 -0.171 0.000 2.240 38 L HA -0.148 4.049 4.340 -0.238 0.000 0.211 38 L C 1.010 177.711 176.870 -0.282 0.000 1.106 38 L CA 3.470 58.176 54.840 -0.223 0.000 0.793 38 L CB -0.625 41.331 42.059 -0.172 0.000 0.927 38 L HN -0.070 8.089 8.230 -0.119 0.000 0.446 39 V N 0.531 120.304 119.914 -0.235 0.000 2.346 39 V HA -0.439 3.710 4.120 -0.200 -0.149 0.244 39 V C 1.907 177.836 176.094 -0.275 0.000 1.037 39 V CA 3.568 65.743 62.300 -0.209 0.000 1.029 39 V CB -0.144 31.598 31.823 -0.135 0.000 0.663 39 V HN -0.155 7.793 8.190 -0.187 0.130 0.454 40 S N 0.415 115.899 115.700 -0.359 0.000 2.353 40 S HA -0.342 3.907 4.470 -0.367 0.000 0.222 40 S C 1.267 175.244 174.600 -1.039 0.000 1.035 40 S CA 3.370 61.211 58.200 -0.598 0.000 1.025 40 S CB 0.086 62.951 63.200 -0.558 0.000 0.902 40 S HN -0.243 7.887 8.310 -0.300 0.000 0.440 41 A N -2.974 119.210 122.820 -1.060 0.000 2.169 41 A HA -0.030 3.603 4.320 -1.145 0.000 0.212 41 A C 0.451 177.807 177.584 -0.380 0.000 1.153 41 A CA 0.263 51.797 52.037 -0.837 0.000 0.756 41 A CB 0.163 18.889 19.000 -0.457 0.000 0.813 41 A HN -0.154 7.330 8.150 -0.802 0.185 0.471 42 G N -2.137 106.436 108.800 -0.380 0.000 2.142 42 G HA2 -0.262 3.548 3.960 -0.251 0.000 0.225 42 G HA3 -0.262 3.580 3.960 -0.198 0.000 0.225 42 G C -0.152 174.468 174.900 -0.467 0.000 1.015 42 G CA 0.169 45.092 45.100 -0.296 0.000 0.716 42 G HN -0.197 7.726 8.290 -0.407 0.123 0.508 43 I N -0.026 120.192 120.570 -0.587 0.000 2.235 43 I HA -0.104 3.238 4.170 -1.380 0.000 0.241 43 I C -0.115 175.751 176.117 -0.418 0.000 1.085 43 I CA 1.768 62.608 61.300 -0.767 0.000 1.378 43 I CB 0.829 38.499 38.000 -0.550 0.000 1.076 43 I HN 0.351 8.286 8.210 -0.458 0.000 0.415 44 S N -4.522 111.009 115.700 -0.282 0.000 2.446 44 S HA 0.296 4.664 4.470 -0.171 0.000 0.230 44 S C -2.208 172.298 174.600 -0.157 0.000 1.051 44 S CA -1.550 56.538 58.200 -0.186 0.000 1.113 44 S CB 1.409 64.521 63.200 -0.146 0.000 1.184 44 S HN -0.789 7.352 8.310 -0.282 0.000 0.435 45 P HA 0.098 4.436 4.420 -0.136 0.000 0.235 45 P C -0.747 176.501 177.300 -0.087 0.000 1.177 45 P CA 0.492 63.520 63.100 -0.119 0.000 0.785 45 P CB 0.683 32.318 31.700 -0.109 0.000 0.885 46 S N -0.063 115.591 115.700 -0.077 0.000 2.455 46 S HA -0.025 4.414 4.470 -0.051 0.000 0.278 46 S C 0.974 175.540 174.600 -0.057 0.000 1.216 46 S CA -0.971 57.194 58.200 -0.058 0.000 1.055 46 S CB 0.236 63.405 63.200 -0.051 0.000 0.939 46 S HN -0.360 7.833 8.310 -0.086 0.066 0.494 47 K N 9.500 129.871 120.400 -0.049 0.000 2.113 47 K HA -0.384 3.904 4.320 -0.054 0.000 0.208 47 K C 1.708 178.282 176.600 -0.044 0.000 1.047 47 K CA 3.387 59.646 56.287 -0.046 0.000 0.928 47 K CB -0.241 32.237 32.500 -0.037 0.000 0.716 47 K HN 0.719 8.942 8.250 -0.045 0.000 0.446 48 R N -1.520 118.957 120.500 -0.039 0.000 2.070 48 R HA -0.380 3.940 4.340 -0.034 0.000 0.233 48 R C 1.913 178.187 176.300 -0.043 0.000 1.137 48 R CA 3.434 59.512 56.100 -0.036 0.000 0.945 48 R CB -0.762 29.519 30.300 -0.031 0.000 0.845 48 R HN 0.136 8.369 8.270 -0.037 0.015 0.430 49 Q N -0.537 119.235 119.800 -0.048 0.000 2.061 49 Q HA -0.277 4.034 4.340 -0.048 0.000 0.204 49 Q C 2.161 178.122 176.000 -0.066 0.000 0.984 49 Q CA 2.488 58.258 55.803 -0.055 0.000 0.846 49 Q CB -0.779 27.924 28.738 -0.059 0.000 0.902 49 Q HN -0.417 7.748 8.270 -0.047 0.077 0.421 50 A N 0.325 123.101 122.820 -0.074 0.000 1.869 50 A HA -0.395 3.917 4.320 -0.101 -0.052 0.218 50 A C 2.303 179.844 177.584 -0.071 0.000 1.203 50 A CA 3.268 55.255 52.037 -0.084 0.000 0.638 50 A CB -0.614 18.336 19.000 -0.083 0.000 0.831 50 A HN 0.619 8.615 8.150 -0.071 0.111 0.450 51 R N -2.702 117.763 120.500 -0.057 0.000 2.120 51 R HA -0.345 3.964 4.340 -0.051 0.000 0.234 51 R C 2.225 178.495 176.300 -0.049 0.000 1.123 51 R CA 3.530 59.601 56.100 -0.049 0.000 0.975 51 R CB -0.055 30.221 30.300 -0.039 0.000 0.866 51 R HN -0.222 8.016 8.270 -0.054 0.000 0.446 52 E N 0.286 120.457 120.200 -0.049 0.000 2.112 52 E HA -0.251 4.071 4.350 -0.046 0.000 0.190 52 E C 1.734 178.298 176.600 -0.060 0.000 0.979 52 E CA 2.863 59.234 56.400 -0.049 0.000 0.814 52 E CB -0.141 29.533 29.700 -0.043 0.000 0.762 52 E HN -0.142 8.105 8.360 -0.049 0.084 0.460 53 D N -1.342 119.017 120.400 -0.067 0.000 2.309 53 D HA -0.206 4.389 4.640 -0.074 0.000 0.212 53 D C 1.793 178.043 176.300 -0.083 0.000 0.968 53 D CA 3.640 57.593 54.000 -0.078 0.000 0.882 53 D CB -0.137 40.609 40.800 -0.091 0.000 0.918 53 D HN 0.387 8.529 8.370 -0.067 0.188 0.503 54 I N -1.042 119.483 120.570 -0.076 0.000 2.512 54 I HA -0.280 3.843 4.170 -0.079 0.000 0.247 54 I C 0.753 176.828 176.117 -0.070 0.000 1.094 54 I CA 1.512 62.769 61.300 -0.072 0.000 1.427 54 I CB 0.851 38.812 38.000 -0.064 0.000 1.149 54 I HN -0.271 7.743 8.210 -0.070 0.153 0.438 55 Q N -2.314 117.450 119.800 -0.060 0.000 2.500 55 Q HA -0.238 4.293 4.340 -0.049 -0.220 0.213 55 Q C 0.357 176.319 176.000 -0.062 0.000 0.974 55 Q CA 1.384 57.155 55.803 -0.053 0.000 0.918 55 Q CB 0.126 28.840 28.738 -0.041 0.000 0.980 55 Q HN -0.037 8.085 8.270 -0.056 0.115 0.505 56 N N 0.457 119.110 118.700 -0.078 0.000 2.520 56 N HA -0.010 4.683 4.740 -0.078 0.000 0.273 56 N C 0.373 175.797 175.510 -0.144 0.000 1.155 56 N CA -0.142 52.850 53.050 -0.096 0.000 0.967 56 N CB 0.955 39.384 38.487 -0.097 0.000 1.092 56 N HN -0.230 8.048 8.380 -0.078 0.055 0.457 57 G N 0.200 108.912 108.800 -0.146 0.000 3.262 57 G HA2 -0.055 3.770 3.960 -0.225 0.000 0.222 57 G HA3 -0.055 3.822 3.960 -0.139 0.000 0.222 57 G C -1.219 173.436 174.900 -0.409 0.000 1.269 57 G CA 0.181 45.153 45.100 -0.214 0.000 1.032 57 G HN 0.674 8.902 8.290 -0.103 0.000 0.502 58 A N -1.110 121.467 122.820 -0.405 0.000 2.508 58 A HA 0.151 3.996 4.320 -0.792 0.000 0.257 58 A C -1.659 175.648 177.584 -0.462 0.000 1.226 58 A CA -0.547 51.200 52.037 -0.483 0.000 0.947 58 A CB 1.700 20.604 19.000 -0.161 0.000 1.079 58 A HN -0.231 7.575 8.150 -0.282 0.175 0.531 59 I N 0.526 120.857 120.570 -0.399 0.000 2.361 59 I HA 0.403 4.694 4.170 -0.111 -0.187 0.282 59 I C -2.505 173.462 176.117 -0.250 0.000 1.075 59 I CA -3.104 58.061 61.300 -0.224 0.000 1.205 59 I CB -0.082 37.846 38.000 -0.120 0.000 1.406 59 I HN -0.301 7.701 8.210 -0.348 0.000 0.481 60 Y N 7.795 128.094 120.300 -0.002 0.000 2.584 60 Y HA 0.015 4.715 4.550 -0.013 -0.159 0.351 60 Y C -0.288 175.589 175.900 -0.038 0.000 1.030 60 Y CA -1.317 56.772 58.100 -0.019 0.000 1.332 60 Y CB -1.426 37.018 38.460 -0.026 0.000 1.148 60 Y HN 0.382 8.654 8.280 -0.013 0.000 0.528 61 V N 5.274 125.236 119.914 0.080 0.000 2.455 61 V HA -0.047 4.264 4.120 0.015 -0.182 0.273 61 V C 0.780 176.892 176.094 0.029 0.000 1.045 61 V CA 0.506 62.827 62.300 0.034 0.000 0.976 61 V CB -0.026 31.810 31.823 0.023 0.000 0.993 61 V HN 0.919 9.073 8.190 0.086 0.088 0.475 62 N N 6.328 125.014 118.700 -0.023 0.000 2.693 62 N HA -0.343 4.337 4.740 -0.100 0.000 0.249 62 N C -0.334 175.161 175.510 -0.026 0.000 1.119 62 N CA 1.470 54.496 53.050 -0.039 0.000 0.717 62 N CB -1.272 37.218 38.487 0.004 0.000 1.071 62 N HN 1.004 9.237 8.380 -0.053 0.115 0.555 63 G N -6.097 102.689 108.800 -0.023 0.000 2.176 63 G HA2 -0.378 3.526 3.960 -0.094 0.000 0.232 63 G HA3 -0.378 3.553 3.960 -0.049 0.000 0.232 63 G C -1.336 173.590 174.900 0.044 0.000 0.986 63 G CA -0.027 45.053 45.100 -0.033 0.000 0.643 63 G HN -0.280 7.946 8.290 -0.007 0.060 0.522 64 E N 1.340 121.610 120.200 0.116 0.000 2.165 64 E HA 0.226 4.668 4.350 0.153 0.000 0.266 64 E C -1.423 175.295 176.600 0.197 0.000 0.889 64 E CA -3.133 53.354 56.400 0.145 0.000 0.756 64 E CB 1.827 31.575 29.700 0.081 0.000 1.131 64 E HN -0.232 8.021 8.360 0.097 0.165 0.411 65 R N 8.090 128.754 120.500 0.273 0.000 2.507 65 R HA -0.206 4.246 4.340 -0.103 -0.173 0.341 65 R C -1.132 175.175 176.300 0.011 0.000 0.960 65 R CA 0.937 57.072 56.100 0.059 0.000 1.032 65 R CB -1.042 29.274 30.300 0.027 0.000 0.933 65 R HN 0.538 9.014 8.270 0.343 0.000 0.418 66 L N 7.982 129.192 121.223 -0.022 0.000 2.518 66 L HA 0.243 4.586 4.340 0.006 0.000 0.262 66 L C -1.964 174.887 176.870 -0.032 0.000 0.982 66 L CA -0.616 54.222 54.840 -0.003 0.000 0.873 66 L CB 1.622 43.698 42.059 0.029 0.000 1.198 66 L HN 0.303 8.501 8.230 -0.053 0.000 0.427 67 Q N 0.227 120.005 119.800 -0.037 0.000 2.318 67 Q HA 0.198 4.591 4.340 -0.057 -0.088 0.371 67 Q C -1.601 174.379 176.000 -0.033 0.000 0.896 67 Q CA -1.571 54.201 55.803 -0.050 0.000 1.134 67 Q CB 0.300 28.994 28.738 -0.073 0.000 1.329 67 Q HN 0.002 8.255 8.270 -0.028 0.000 0.413 68 D N -1.391 118.997 120.400 -0.020 0.000 2.655 68 D HA 0.157 4.786 4.640 -0.017 0.000 0.229 68 D C -0.121 176.173 176.300 -0.010 0.000 1.229 68 D CA -1.373 52.620 54.000 -0.011 0.000 0.807 68 D CB 4.535 45.336 40.800 0.002 0.000 1.514 68 D HN -0.529 7.832 8.370 -0.016 0.000 0.444 69 V N 1.329 121.236 119.914 -0.011 0.000 2.407 69 V HA -0.126 3.969 4.120 -0.042 0.000 0.248 69 V C 1.118 177.224 176.094 0.019 0.000 1.055 69 V CA 2.391 64.682 62.300 -0.015 0.000 1.049 69 V CB 0.440 32.256 31.823 -0.011 0.000 0.662 69 V HN 0.333 8.518 8.190 -0.009 0.000 0.455 70 G N -3.059 105.766 108.800 0.041 0.000 2.776 70 G HA2 -0.126 3.899 3.960 0.107 0.000 0.209 70 G HA3 -0.126 3.899 3.960 0.056 -0.031 0.209 70 G C -1.080 173.885 174.900 0.108 0.000 1.145 70 G CA 0.618 45.764 45.100 0.078 0.000 0.791 70 G HN -0.238 8.347 8.290 0.025 -0.280 0.530 71 A N 0.563 123.435 122.820 0.088 0.000 1.881 71 A HA 0.148 4.536 4.320 0.113 0.000 0.210 71 A C -0.919 176.771 177.584 0.177 0.000 1.239 71 A CA 1.128 53.227 52.037 0.104 0.000 0.629 71 A CB 1.265 20.294 19.000 0.048 0.000 0.906 71 A HN -0.378 7.564 8.150 0.051 0.239 0.460 72 I N -7.269 113.317 120.570 0.026 0.000 2.802 72 I HA 0.202 4.284 4.170 -0.146 0.000 0.298 72 I C -1.208 174.608 176.117 -0.503 0.000 1.176 72 I CA -0.730 60.453 61.300 -0.195 0.000 1.025 72 I CB 3.409 41.372 38.000 -0.062 0.000 1.243 72 I HN -0.486 7.710 8.210 -0.024 0.000 0.424 73 L N 1.233 121.827 121.223 -1.048 0.000 3.277 73 L HA 0.287 4.519 4.340 -0.282 -0.061 0.178 73 L C -0.059 176.679 176.870 -0.220 0.000 1.384 73 L CA 0.373 54.906 54.840 -0.512 0.000 1.254 73 L CB 1.513 43.301 42.059 -0.451 0.000 1.593 73 L HN -0.243 6.843 8.230 -1.906 0.000 0.748 74 T N -4.721 109.781 114.554 -0.087 0.000 2.876 74 T HA 0.084 4.505 4.350 0.118 0.000 0.277 74 T C 0.492 175.236 174.700 0.073 0.000 0.997 74 T CA -2.243 59.909 62.100 0.088 0.000 0.966 74 T CB 1.948 70.925 68.868 0.181 0.000 1.312 74 T HN -0.715 7.482 8.240 -0.072 0.000 0.598 75 A N -0.365 122.446 122.820 -0.014 0.000 1.865 75 A HA -0.260 4.026 4.320 -0.056 0.000 0.217 75 A C 1.262 178.849 177.584 0.005 0.000 1.191 75 A CA 3.206 55.165 52.037 -0.131 0.000 0.623 75 A CB -0.382 18.271 19.000 -0.579 0.000 0.826 75 A HN 0.570 8.706 8.150 -0.023 0.000 0.444 76 E N -2.885 117.393 120.200 0.129 0.000 2.338 76 E HA -0.318 4.355 4.350 0.160 -0.228 0.197 76 E C 0.279 176.994 176.600 0.192 0.000 1.007 76 E CA 2.108 58.629 56.400 0.201 0.000 0.849 76 E CB -0.635 29.245 29.700 0.299 0.000 0.774 76 E HN 0.180 8.663 8.360 0.204 0.000 0.506 77 H N -1.852 117.263 119.070 0.075 0.000 2.548 77 H HA -0.010 4.579 4.556 0.054 0.000 0.265 77 H C 0.640 175.994 175.328 0.042 0.000 0.969 77 H CA 1.904 57.986 56.048 0.056 0.000 1.155 77 H CB 0.580 30.377 29.762 0.057 0.000 1.394 77 H HN -0.787 7.449 8.280 0.253 0.195 0.570 78 R N -1.412 119.200 120.500 0.187 0.000 2.196 78 R HA 0.070 4.497 4.340 0.144 0.000 0.186 78 R C -0.137 176.213 176.300 0.083 0.000 1.163 78 R CA -0.591 55.584 56.100 0.125 0.000 1.146 78 R CB 2.026 32.381 30.300 0.090 0.000 1.113 78 R HN -0.385 7.783 8.270 0.152 0.193 0.513 79 L N -1.908 119.358 121.223 0.071 0.000 2.488 79 L HA 0.481 4.858 4.340 0.062 0.000 0.249 79 L C 0.701 177.617 176.870 0.076 0.000 1.151 79 L CA -1.642 53.238 54.840 0.066 0.000 0.806 79 L CB 0.165 42.263 42.059 0.064 0.000 1.261 79 L HN -0.217 8.051 8.230 0.063 0.000 0.484 80 E N -1.635 118.612 120.200 0.078 0.000 2.209 80 E HA -0.344 4.052 4.350 0.077 0.000 0.196 80 E C -0.262 176.409 176.600 0.118 0.000 0.993 80 E CA 1.767 58.218 56.400 0.086 0.000 0.819 80 E CB -0.097 29.652 29.700 0.082 0.000 0.745 80 E HN 0.262 8.666 8.360 0.073 0.000 0.477 81 G N -1.192 107.682 108.800 0.124 0.000 2.220 81 G HA2 -0.085 3.904 3.960 0.094 0.000 0.221 81 G HA3 -0.085 4.057 3.960 0.303 0.000 0.221 81 G C -0.916 174.083 174.900 0.166 0.000 2.189 81 G CA -0.617 44.593 45.100 0.183 0.000 1.153 81 G HN -0.213 8.104 8.290 0.096 0.031 0.621 82 R N 1.433 121.934 120.500 0.002 0.000 3.069 82 R HA 0.255 4.607 4.340 0.019 0.000 0.141 82 R C -1.375 174.695 176.300 -0.383 0.000 1.845 82 R CA -0.008 56.073 56.100 -0.033 0.000 1.419 82 R CB 1.697 32.122 30.300 0.208 0.000 1.346 82 R HN 0.264 8.503 8.270 -0.051 0.000 0.467 83 F N -3.649 116.210 119.950 -0.151 0.000 2.732 83 F HA 0.636 5.131 4.527 -0.218 -0.099 0.394 83 F C -0.418 175.302 175.800 -0.134 0.000 1.194 83 F CA -1.594 56.317 58.000 -0.148 0.000 1.127 83 F CB 3.240 42.215 39.000 -0.042 0.000 1.470 83 F HN -0.355 8.112 8.300 0.278 0.000 0.505 84 T N -0.266 114.379 114.554 0.152 0.000 3.097 84 T HA 0.226 4.756 4.350 0.059 -0.144 0.332 84 T C -1.900 172.825 174.700 0.042 0.000 1.269 84 T CA -0.074 62.064 62.100 0.063 0.000 1.076 84 T CB 2.873 71.749 68.868 0.014 0.000 1.209 84 T HN 0.172 8.551 8.240 0.232 0.000 0.474 85 V N 6.536 126.418 119.914 -0.053 0.000 2.583 85 V HA 0.183 4.364 4.120 -0.141 -0.145 0.287 85 V C -0.567 175.473 176.094 -0.090 0.000 1.051 85 V CA 0.067 62.254 62.300 -0.189 0.000 1.010 85 V CB 0.682 32.156 31.823 -0.583 0.000 0.988 85 V HN 0.675 9.201 8.190 -0.054 -0.369 0.478 86 I N 7.463 128.020 120.570 -0.022 0.000 2.460 86 I HA 0.206 4.386 4.170 0.017 0.000 0.277 86 I C -2.084 174.093 176.117 0.101 0.000 1.057 86 I CA -1.836 59.487 61.300 0.038 0.000 1.179 86 I CB -0.875 37.161 38.000 0.059 0.000 1.329 86 I HN 1.061 9.170 8.210 0.002 0.102 0.478 87 R N 7.973 128.538 120.500 0.108 0.000 3.235 87 R HA 0.102 4.667 4.340 0.375 0.000 0.232 87 R C -1.315 175.156 176.300 0.286 0.000 1.475 87 R CA -1.061 55.195 56.100 0.260 0.000 1.405 87 R CB -0.225 30.176 30.300 0.168 0.000 1.266 87 R HN 0.772 8.983 8.270 0.082 0.107 0.650 88 R N 6.114 126.737 120.500 0.204 0.000 2.441 88 R HA 0.197 4.743 4.340 0.038 -0.184 0.300 88 R C 0.853 177.251 176.300 0.162 0.000 1.284 88 R CA -2.159 54.006 56.100 0.108 0.000 1.069 88 R CB -0.927 29.395 30.300 0.036 0.000 1.087 88 R HN 0.038 8.418 8.270 0.232 0.030 0.519 89 G N 6.410 115.334 108.800 0.207 0.000 2.475 89 G HA2 -0.265 3.896 3.960 0.334 0.000 0.220 89 G HA3 -0.265 3.863 3.960 0.280 0.000 0.220 89 G C 0.232 175.214 174.900 0.137 0.000 1.125 89 G CA 1.802 47.050 45.100 0.247 0.000 0.755 89 G HN 0.873 9.271 8.290 0.180 0.000 0.565 90 K N -2.049 118.396 120.400 0.074 0.000 2.442 90 K HA -0.087 4.261 4.320 0.046 0.000 0.198 90 K C 0.036 176.656 176.600 0.034 0.000 1.042 90 K CA 0.951 57.262 56.287 0.040 0.000 0.958 90 K CB 0.033 32.538 32.500 0.008 0.000 0.766 90 K HN -0.038 8.224 8.250 0.055 0.021 0.474 91 K N -2.754 117.675 120.400 0.048 0.000 3.399 91 K HA -0.039 4.306 4.320 0.041 0.000 0.266 91 K C -1.296 175.321 176.600 0.030 0.000 1.604 91 K CA -0.160 56.163 56.287 0.061 0.000 1.249 91 K CB 1.291 33.826 32.500 0.058 0.000 2.455 91 K HN 0.077 8.179 8.250 0.072 0.191 0.543 92 K N -4.053 116.392 120.400 0.076 0.000 2.210 92 K HA 0.156 4.111 4.320 -0.608 0.000 0.256 92 K C -1.961 174.576 176.600 -0.105 0.000 0.854 92 K CA -0.701 55.370 56.287 -0.361 0.000 0.706 92 K CB 2.432 34.602 32.500 -0.551 0.000 1.474 92 K HN -0.110 8.307 8.250 0.278 0.000 0.371 93 Y N -2.329 117.998 120.300 0.046 0.000 2.960 93 Y HA 0.514 5.211 4.550 0.014 -0.139 0.343 93 Y C -0.481 175.391 175.900 -0.046 0.000 1.106 93 Y CA -2.537 55.558 58.100 -0.009 0.000 1.221 93 Y CB -1.853 36.573 38.460 -0.058 0.000 1.232 93 Y HN 0.282 7.932 8.280 -1.049 0.000 0.577 94 Y N 0.108 120.425 120.300 0.027 0.000 2.299 94 Y HA -0.025 4.554 4.550 0.049 0.000 0.335 94 Y C -0.697 175.229 175.900 0.043 0.000 1.287 94 Y CA 0.487 58.604 58.100 0.029 0.000 1.424 94 Y CB 1.769 40.224 38.460 -0.009 0.000 1.326 94 Y HN 0.187 8.722 8.280 0.426 0.000 0.567 95 L N -0.168 121.188 121.223 0.222 0.000 2.381 95 L HA 0.762 5.345 4.340 0.151 -0.152 0.274 95 L C -1.996 175.007 176.870 0.221 0.000 0.988 95 L CA -1.208 53.745 54.840 0.190 0.000 0.824 95 L CB 3.556 45.719 42.059 0.172 0.000 1.263 95 L HN -0.261 8.127 8.230 0.264 0.000 0.410 96 I N 5.574 126.258 120.570 0.190 0.000 2.466 96 I HA 0.360 4.636 4.170 0.176 0.000 0.289 96 I C -1.937 174.214 176.117 0.056 0.000 1.026 96 I CA -1.597 59.776 61.300 0.121 0.000 1.078 96 I CB 1.882 39.910 38.000 0.047 0.000 1.249 96 I HN 0.709 9.026 8.210 0.178 0.000 0.429 97 R N 4.666 125.126 120.500 -0.065 0.000 2.987 97 R HA 0.453 4.537 4.340 -0.427 0.000 0.248 97 R C -1.748 174.491 176.300 -0.102 0.000 1.264 97 R CA -2.476 53.468 56.100 -0.261 0.000 1.026 97 R CB 4.819 34.869 30.300 -0.417 0.000 1.286 97 R HN 0.600 8.734 8.270 -0.054 0.104 0.483 98 Y N -3.422 116.826 120.300 -0.085 0.000 2.630 98 Y HA 0.981 5.811 4.550 0.162 -0.182 0.337 98 Y C -0.788 175.058 175.900 -0.090 0.000 1.051 98 Y CA -4.646 53.468 58.100 0.024 0.000 1.121 98 Y CB 1.479 39.975 38.460 0.062 0.000 1.299 98 Y HN 0.157 8.461 8.280 0.040 0.000 0.498 99 A N 0.000 122.866 122.820 0.077 0.000 2.254 99 A HA 0.000 4.303 4.320 -0.028 0.000 0.244 99 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 99 A CB 0.000 18.973 19.000 -0.046 0.000 0.831 99 A HN 0.000 8.210 8.150 0.101 0.000 0.486