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 1ny8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEDPMENNE IQSVLMNALS LQEVHVSGDG SHFQVIAVGE LFDGMSRVKK DATA SEQUENCE QQTVYGPLME YIADNRIHAV SIKAYTPAEW ARDRKLNGFL EHHHHHH 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 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 I N 1.996 122.563 120.570 -0.006 0.000 2.750 2 I HA 0.324 4.489 4.170 -0.008 0.000 0.284 2 I C -2.042 174.071 176.117 -0.007 0.000 1.498 2 I CA 0.221 61.517 61.300 -0.007 0.000 1.078 2 I CB 2.215 40.211 38.000 -0.007 0.000 1.423 2 I HN 0.332 8.539 8.210 -0.005 0.000 0.423 3 E N 5.684 125.879 120.200 -0.008 0.000 2.506 3 E HA 0.531 4.876 4.350 -0.008 0.000 0.308 3 E C -2.230 174.364 176.600 -0.010 0.000 0.931 3 E CA -0.739 55.656 56.400 -0.009 0.000 0.800 3 E CB 2.942 32.637 29.700 -0.007 0.000 1.292 3 E HN 0.069 8.423 8.360 -0.009 0.000 0.401 4 D N 1.922 122.314 120.400 -0.012 0.000 2.219 4 D HA 0.066 4.698 4.640 -0.013 0.000 0.191 4 D C -2.705 173.585 176.300 -0.016 0.000 1.272 4 D CA -0.879 53.113 54.000 -0.014 0.000 0.873 4 D CB 1.157 41.947 40.800 -0.016 0.000 1.730 4 D HN -0.008 8.355 8.370 -0.011 0.000 0.519 5 P HA 0.279 4.688 4.420 -0.018 0.000 0.279 5 P C -1.301 175.983 177.300 -0.025 0.000 1.239 5 P CA -0.167 62.922 63.100 -0.019 0.000 0.789 5 P CB 0.720 32.411 31.700 -0.016 0.000 0.933 6 M N -1.983 117.599 119.600 -0.030 0.000 2.672 6 M HA 0.075 4.527 4.480 -0.046 0.000 0.131 6 M C -1.021 175.252 176.300 -0.047 0.000 0.885 6 M CA -0.268 55.007 55.300 -0.041 0.000 0.675 6 M CB 0.991 33.566 32.600 -0.040 0.000 2.920 6 M HN -0.253 8.021 8.290 -0.027 0.000 0.324 7 E N 5.548 125.715 120.200 -0.056 0.000 4.510 7 E HA -0.149 4.179 4.350 -0.036 0.000 0.543 7 E C -0.239 176.318 176.600 -0.072 0.000 1.470 7 E CA 0.634 57.000 56.400 -0.057 0.000 3.557 7 E CB 0.218 29.879 29.700 -0.064 0.000 1.518 7 E HN 0.233 8.557 8.360 -0.060 0.000 0.505 8 N N -4.763 113.887 118.700 -0.083 0.000 2.984 8 N HA -0.354 4.323 4.740 -0.106 0.000 0.227 8 N C 0.158 175.647 175.510 -0.036 0.000 0.903 8 N CA 0.773 53.773 53.050 -0.084 0.000 0.995 8 N CB -1.593 36.834 38.487 -0.099 0.000 1.065 8 N HN 0.385 8.719 8.380 -0.078 0.000 0.585 9 N N -0.722 117.963 118.700 -0.024 0.000 2.354 9 N HA -0.151 4.578 4.740 -0.020 0.000 0.179 9 N C 1.449 176.956 175.510 -0.005 0.000 1.021 9 N CA 1.804 54.845 53.050 -0.014 0.000 0.887 9 N CB -0.004 38.477 38.487 -0.010 0.000 0.974 9 N HN 0.141 8.426 8.380 -0.026 0.079 0.437 10 E N -0.023 120.189 120.200 0.020 0.000 2.028 10 E HA -0.269 4.104 4.350 0.039 0.000 0.191 10 E C 2.068 178.656 176.600 -0.019 0.000 0.988 10 E CA 4.125 60.556 56.400 0.052 0.000 0.799 10 E CB -0.188 29.611 29.700 0.164 0.000 0.755 10 E HN 0.364 8.716 8.360 0.021 0.021 0.447 11 I N -5.236 115.346 120.570 0.021 0.000 2.614 11 I HA -0.267 3.885 4.170 -0.030 0.000 0.258 11 I C 1.833 177.938 176.117 -0.020 0.000 1.189 11 I CA 2.577 63.883 61.300 0.009 0.000 1.462 11 I CB -0.765 37.281 38.000 0.077 0.000 1.092 11 I HN -0.261 7.974 8.210 0.040 0.000 0.442 12 Q N 0.481 120.270 119.800 -0.018 0.000 2.096 12 Q HA -0.310 4.033 4.340 0.004 0.000 0.197 12 Q C 2.240 178.217 176.000 -0.038 0.000 0.964 12 Q CA 3.444 59.238 55.803 -0.015 0.000 0.838 12 Q CB 0.017 28.747 28.738 -0.013 0.000 0.906 12 Q HN -0.373 7.747 8.270 -0.014 0.142 0.444 13 S N 0.311 115.974 115.700 -0.061 0.000 2.387 13 S HA -0.192 4.248 4.470 -0.049 0.000 0.226 13 S C 2.378 176.902 174.600 -0.126 0.000 1.026 13 S CA 3.049 61.204 58.200 -0.076 0.000 0.972 13 S CB -0.345 62.815 63.200 -0.066 0.000 0.814 13 S HN 0.068 8.154 8.310 -0.057 0.189 0.477 14 V N 2.442 122.226 119.914 -0.217 0.000 2.548 14 V HA -0.269 3.676 4.120 -0.291 0.000 0.249 14 V C 1.075 177.089 176.094 -0.135 0.000 1.055 14 V CA 3.484 65.605 62.300 -0.297 0.000 1.065 14 V CB 0.140 31.592 31.823 -0.618 0.000 0.681 14 V HN -0.032 8.024 8.190 -0.224 0.000 0.462 15 L N 0.913 122.091 121.223 -0.075 0.000 2.093 15 L HA -0.272 4.069 4.340 0.002 0.000 0.208 15 L C 1.320 178.192 176.870 0.003 0.000 1.085 15 L CA 3.483 58.318 54.840 -0.009 0.000 0.755 15 L CB -0.293 41.780 42.059 0.023 0.000 0.904 15 L HN -0.126 7.864 8.230 -0.078 0.193 0.435 16 M N -1.073 118.519 119.600 -0.014 0.000 2.156 16 M HA -0.378 4.108 4.480 0.010 0.000 0.264 16 M C 1.956 178.249 176.300 -0.012 0.000 1.067 16 M CA 2.737 58.033 55.300 -0.006 0.000 1.131 16 M CB -0.439 32.152 32.600 -0.014 0.000 1.368 16 M HN 0.123 8.394 8.290 -0.030 0.000 0.416 17 N N -0.615 118.065 118.700 -0.033 0.000 2.188 17 N HA -0.210 4.517 4.740 -0.022 0.000 0.184 17 N C 1.847 177.348 175.510 -0.015 0.000 1.018 17 N CA 2.849 55.880 53.050 -0.031 0.000 0.858 17 N CB 0.163 38.616 38.487 -0.056 0.000 0.989 17 N HN -0.060 8.177 8.380 -0.054 0.110 0.426 18 A N -0.622 122.190 122.820 -0.013 0.000 1.858 18 A HA -0.141 4.183 4.320 0.008 0.000 0.216 18 A C -0.318 177.300 177.584 0.056 0.000 1.190 18 A CA 2.090 54.136 52.037 0.016 0.000 0.617 18 A CB 0.975 19.986 19.000 0.018 0.000 0.827 18 A HN 0.038 8.055 8.150 -0.030 0.114 0.443 19 L N -3.395 117.872 121.223 0.073 0.000 3.111 19 L HA 0.007 4.380 4.340 0.056 0.000 0.259 19 L C -1.270 175.652 176.870 0.088 0.000 0.946 19 L CA 0.081 54.986 54.840 0.109 0.000 1.119 19 L CB 2.653 44.877 42.059 0.275 0.000 1.698 19 L HN -0.183 8.080 8.230 0.055 0.000 0.540 20 S N 4.081 119.793 115.700 0.019 0.000 2.401 20 S HA 0.047 4.536 4.470 0.032 0.000 0.249 20 S C -0.502 174.088 174.600 -0.018 0.000 1.237 20 S CA -0.496 57.708 58.200 0.008 0.000 1.000 20 S CB 0.754 63.947 63.200 -0.012 0.000 1.013 20 S HN 0.534 8.841 8.310 -0.005 0.000 0.494 21 L N -1.850 119.357 121.223 -0.026 0.000 1.322 21 L HA 0.052 4.325 4.340 -0.112 0.000 0.115 21 L C -0.145 176.717 176.870 -0.013 0.000 1.369 21 L CA 1.414 56.227 54.840 -0.044 0.000 1.220 21 L CB 1.049 43.109 42.059 0.002 0.000 2.513 21 L HN 0.213 8.435 8.230 -0.014 0.000 0.472 22 Q N -4.293 115.518 119.800 0.019 0.000 2.789 22 Q HA -0.038 4.309 4.340 0.011 0.000 0.182 22 Q C -1.310 174.717 176.000 0.045 0.000 0.648 22 Q CA 0.339 56.158 55.803 0.027 0.000 0.889 22 Q CB 1.949 30.707 28.738 0.033 0.000 0.995 22 Q HN -0.255 8.035 8.270 0.033 0.000 0.350 23 E N -1.041 119.207 120.200 0.081 0.000 2.355 23 E HA 0.346 4.727 4.350 0.052 0.000 0.261 23 E C -1.934 174.745 176.600 0.132 0.000 0.943 23 E CA -1.150 55.309 56.400 0.097 0.000 0.806 23 E CB 4.614 34.402 29.700 0.146 0.000 1.286 23 E HN -0.082 8.184 8.360 0.098 0.153 0.424 24 V N -5.150 114.823 119.914 0.098 0.000 3.007 24 V HA 0.497 4.845 4.120 0.207 -0.104 0.311 24 V C -1.212 174.915 176.094 0.055 0.000 1.120 24 V CA -1.338 61.037 62.300 0.125 0.000 0.980 24 V CB 3.845 35.701 31.823 0.055 0.000 1.033 24 V HN 0.029 8.221 8.190 0.004 0.000 0.429 25 H N 3.407 122.592 119.070 0.193 0.000 3.177 25 H HA 0.396 5.037 4.556 0.143 0.000 0.314 25 H C -1.221 174.258 175.328 0.251 0.000 1.059 25 H CA -0.225 55.971 56.048 0.245 0.000 1.515 25 H CB 2.418 32.462 29.762 0.470 0.000 1.672 25 H HN 0.187 8.669 8.280 0.338 0.000 0.514 26 V N 0.924 120.952 119.914 0.190 0.000 2.125 26 V HA 0.390 4.759 4.120 0.235 -0.108 0.263 26 V C -0.933 175.258 176.094 0.161 0.000 1.365 26 V CA -0.574 61.827 62.300 0.168 0.000 1.276 26 V CB -0.413 31.446 31.823 0.061 0.000 1.350 26 V HN 0.277 8.511 8.190 0.073 0.000 0.487 27 S N 5.138 120.992 115.700 0.256 0.000 2.681 27 S HA 0.292 4.823 4.470 0.101 0.000 0.270 27 S C -1.170 173.594 174.600 0.273 0.000 1.209 27 S CA -0.119 58.192 58.200 0.186 0.000 0.988 27 S CB 1.232 64.484 63.200 0.086 0.000 1.006 27 S HN 0.472 8.978 8.310 0.383 0.033 0.558 28 G N 0.519 109.438 108.800 0.199 0.000 2.336 28 G HA2 -0.008 4.030 3.960 0.063 0.000 0.286 28 G HA3 -0.008 4.214 3.960 0.436 0.000 0.286 28 G C -1.845 173.071 174.900 0.027 0.000 1.269 28 G CA 0.138 45.340 45.100 0.171 0.000 0.873 28 G HN -0.100 8.257 8.290 0.113 0.000 0.494 29 D N 0.343 120.666 120.400 -0.128 0.000 3.099 29 D HA 0.188 4.804 4.640 -0.039 0.000 0.291 29 D C -0.107 176.192 176.300 -0.001 0.000 1.209 29 D CA 1.318 55.252 54.000 -0.110 0.000 1.032 29 D CB 2.973 43.632 40.800 -0.234 0.000 1.324 29 D HN -0.370 7.804 8.370 -0.327 0.000 0.440 30 G N -2.756 106.012 108.800 -0.054 0.000 3.355 30 G HA2 0.001 4.121 3.960 0.267 0.000 0.198 30 G HA3 0.001 3.978 3.960 0.027 0.000 0.198 30 G C -0.270 174.652 174.900 0.036 0.000 1.540 30 G CA 0.340 45.506 45.100 0.110 0.000 0.796 30 G HN -0.186 7.902 8.290 -0.337 0.000 0.900 31 S N 0.295 115.746 115.700 -0.414 0.000 2.527 31 S HA 0.111 4.398 4.470 -0.305 0.000 0.225 31 S C -0.821 173.023 174.600 -1.260 0.000 1.046 31 S CA 0.497 58.373 58.200 -0.539 0.000 0.929 31 S CB 0.669 63.741 63.200 -0.214 0.000 0.851 31 S HN -0.114 7.957 8.310 -0.397 0.000 0.565 32 H N 0.959 119.470 119.070 -0.932 0.000 2.517 32 H HA 0.413 4.629 4.556 -0.710 -0.086 0.317 32 H C -1.239 173.619 175.328 -0.785 0.000 1.080 32 H CA -1.168 54.426 56.048 -0.758 0.000 1.301 32 H CB -0.026 29.547 29.762 -0.315 0.000 1.425 32 H HN -0.580 7.337 8.280 -0.605 0.000 0.471 33 F N 2.008 122.023 119.950 0.108 0.000 2.540 33 F HA 0.290 4.846 4.527 0.019 -0.017 0.317 33 F C -1.649 174.281 175.800 0.218 0.000 1.104 33 F CA -1.668 56.392 58.000 0.099 0.000 0.913 33 F CB 2.872 41.916 39.000 0.074 0.000 1.170 33 F HN 0.641 8.872 8.300 -0.115 0.000 0.450 34 Q N 2.576 122.644 119.800 0.448 0.000 2.274 34 Q HA 0.184 4.856 4.340 0.375 -0.108 0.256 34 Q C -2.051 174.213 176.000 0.439 0.000 0.927 34 Q CA -0.442 55.641 55.803 0.468 0.000 0.939 34 Q CB 0.717 29.869 28.738 0.690 0.000 1.201 34 Q HN 0.606 9.050 8.270 0.437 0.088 0.426 35 V N 9.034 129.140 119.914 0.321 0.000 2.259 35 V HA 0.352 4.904 4.120 0.315 -0.243 0.267 35 V C -1.002 175.214 176.094 0.202 0.000 1.051 35 V CA -0.555 61.904 62.300 0.265 0.000 0.830 35 V CB 0.568 32.504 31.823 0.188 0.000 1.080 35 V HN 0.836 9.040 8.190 0.266 0.146 0.467 36 I N 7.897 128.631 120.570 0.273 0.000 2.342 36 I HA 0.404 4.783 4.170 -0.061 -0.246 0.291 36 I C -1.756 174.457 176.117 0.160 0.000 1.010 36 I CA -1.753 59.581 61.300 0.057 0.000 1.308 36 I CB 2.800 40.546 38.000 -0.424 0.000 1.400 36 I HN 0.544 8.962 8.210 0.493 0.088 0.488 37 A N 9.001 131.860 122.820 0.064 0.000 2.269 37 A HA 0.287 4.792 4.320 0.165 -0.087 0.302 37 A C -1.227 176.433 177.584 0.127 0.000 1.266 37 A CA -1.390 50.717 52.037 0.118 0.000 0.894 37 A CB 0.842 19.901 19.000 0.100 0.000 1.147 37 A HN 0.324 8.346 8.150 -0.031 0.109 0.537 38 V N 4.015 124.045 119.914 0.193 0.000 2.686 38 V HA 0.791 5.284 4.120 0.140 -0.289 0.295 38 V C 1.141 177.307 176.094 0.119 0.000 1.057 38 V CA -0.807 61.599 62.300 0.175 0.000 1.012 38 V CB 1.207 33.191 31.823 0.268 0.000 1.006 38 V HN -0.017 8.205 8.190 0.246 0.116 0.477 39 G N 5.175 114.031 108.800 0.093 0.000 2.401 39 G HA2 0.019 4.009 3.960 0.049 0.000 0.068 39 G HA3 0.019 3.921 3.960 0.034 0.079 0.068 39 G C -1.842 173.084 174.900 0.044 0.000 0.911 39 G CA 0.997 46.129 45.100 0.054 0.000 1.242 39 G HN -0.278 8.071 8.290 0.098 0.000 0.504 40 E N -1.739 118.476 120.200 0.025 0.000 1.337 40 E HA 0.037 4.420 4.350 0.055 0.000 0.210 40 E C 0.286 176.886 176.600 -0.001 0.000 1.024 40 E CA 0.192 56.608 56.400 0.026 0.000 1.046 40 E CB 1.475 31.184 29.700 0.014 0.000 4.653 40 E HN -0.012 8.348 8.360 0.001 0.000 0.704 41 L N 1.483 122.657 121.223 -0.082 0.000 2.011 41 L HA -0.303 3.956 4.340 -0.135 0.000 0.225 41 L C 1.090 177.882 176.870 -0.130 0.000 1.084 41 L CA 3.538 58.262 54.840 -0.193 0.000 0.791 41 L CB -0.125 41.699 42.059 -0.392 0.000 0.898 41 L HN 0.083 8.259 8.230 -0.089 0.000 0.440 42 F N -5.413 114.534 119.950 -0.006 0.000 2.811 42 F HA 0.005 4.525 4.527 -0.011 0.000 0.292 42 F C -0.207 175.599 175.800 0.010 0.000 1.240 42 F CA -1.617 56.374 58.000 -0.014 0.000 1.422 42 F CB -1.545 37.423 39.000 -0.053 0.000 1.045 42 F HN -0.302 7.958 8.300 -0.067 0.000 0.512 43 D N 1.288 121.787 120.400 0.165 0.000 2.639 43 D HA 0.059 4.793 4.640 0.157 0.000 0.233 43 D C 0.005 176.368 176.300 0.105 0.000 1.161 43 D CA -0.458 53.619 54.000 0.127 0.000 1.003 43 D CB -1.531 39.318 40.800 0.082 0.000 1.034 43 D HN 0.347 8.608 8.370 0.105 0.172 0.514 44 G N 1.545 110.417 108.800 0.121 0.000 3.468 44 G HA2 -0.197 3.809 3.960 0.078 0.000 0.219 44 G HA3 -0.197 3.808 3.960 0.076 0.000 0.219 44 G C -0.753 174.201 174.900 0.090 0.000 0.968 44 G CA 0.173 45.327 45.100 0.090 0.000 0.851 44 G HN -0.549 7.790 8.290 0.148 0.040 0.524 45 M N 0.438 120.109 119.600 0.119 0.000 2.219 45 M HA -0.063 4.467 4.480 0.083 0.000 0.307 45 M C -0.227 176.095 176.300 0.037 0.000 1.116 45 M CA 0.280 55.632 55.300 0.088 0.000 1.181 45 M CB 0.895 33.568 32.600 0.121 0.000 1.410 45 M HN -0.586 7.804 8.290 0.167 0.000 0.454 46 S N 0.087 115.791 115.700 0.007 0.000 2.523 46 S HA 0.078 4.561 4.470 0.023 0.000 0.275 46 S C 1.500 176.075 174.600 -0.041 0.000 1.281 46 S CA -0.498 57.702 58.200 -0.001 0.000 1.050 46 S CB 1.000 64.201 63.200 0.001 0.000 0.937 46 S HN -0.019 8.295 8.310 0.007 0.000 0.492 47 R N 7.498 127.993 120.500 -0.009 0.000 2.154 47 R HA -0.379 3.914 4.340 -0.078 0.000 0.248 47 R C 1.437 177.692 176.300 -0.076 0.000 1.155 47 R CA 3.383 59.464 56.100 -0.032 0.000 0.979 47 R CB -0.188 30.139 30.300 0.046 0.000 0.869 47 R HN 0.774 9.061 8.270 0.030 0.000 0.452 48 V N 0.313 120.198 119.914 -0.047 0.000 2.239 48 V HA -0.328 3.762 4.120 -0.050 0.000 0.242 48 V C 1.474 177.529 176.094 -0.065 0.000 1.038 48 V CA 4.587 66.859 62.300 -0.046 0.000 1.002 48 V CB -0.642 31.170 31.823 -0.020 0.000 0.641 48 V HN -0.600 7.561 8.190 -0.025 0.015 0.449 49 K N -0.453 119.912 120.400 -0.058 0.000 2.160 49 K HA -0.361 3.936 4.320 -0.038 0.000 0.206 49 K C 2.569 179.082 176.600 -0.145 0.000 1.047 49 K CA 3.217 59.466 56.287 -0.062 0.000 0.930 49 K CB -0.662 31.820 32.500 -0.029 0.000 0.720 49 K HN 0.071 8.297 8.250 -0.040 0.000 0.450 50 K N -0.456 119.805 120.400 -0.232 0.000 1.979 50 K HA -0.310 3.599 4.320 -0.686 0.000 0.213 50 K C 1.912 178.296 176.600 -0.360 0.000 1.036 50 K CA 3.232 59.236 56.287 -0.472 0.000 0.954 50 K CB -0.151 32.032 32.500 -0.527 0.000 0.743 50 K HN 0.477 8.487 8.250 -0.179 0.132 0.443 51 Q N -1.235 118.408 119.800 -0.262 0.000 2.242 51 Q HA -0.453 3.772 4.340 -0.192 0.000 0.211 51 Q C 2.485 178.449 176.000 -0.059 0.000 0.992 51 Q CA 3.380 59.082 55.803 -0.168 0.000 0.889 51 Q CB -0.170 28.482 28.738 -0.144 0.000 0.913 51 Q HN -0.257 7.863 8.270 -0.251 0.000 0.422 52 Q N -0.600 119.169 119.800 -0.052 0.000 1.890 52 Q HA -0.281 4.130 4.340 0.118 0.000 0.208 52 Q C 2.215 178.234 176.000 0.031 0.000 0.982 52 Q CA 3.370 59.192 55.803 0.032 0.000 0.856 52 Q CB -0.084 28.659 28.738 0.008 0.000 0.915 52 Q HN 0.491 8.578 8.270 -0.094 0.126 0.427 53 T N 1.160 115.697 114.554 -0.028 0.000 2.918 53 T HA -0.332 4.027 4.350 0.015 0.000 0.271 53 T C 2.022 176.723 174.700 0.002 0.000 1.104 53 T CA 3.856 65.953 62.100 -0.006 0.000 1.114 53 T CB -0.326 68.547 68.868 0.008 0.000 0.855 53 T HN -0.151 8.053 8.240 -0.060 0.000 0.518 54 V N -0.872 119.013 119.914 -0.048 0.000 2.649 54 V HA -0.261 3.871 4.120 0.020 0.000 0.248 54 V C 0.591 176.739 176.094 0.089 0.000 1.054 54 V CA 3.065 65.355 62.300 -0.016 0.000 1.073 54 V CB -0.001 31.743 31.823 -0.131 0.000 0.699 54 V HN 0.269 8.325 8.190 -0.098 0.075 0.463 55 Y N 0.488 120.757 120.300 -0.051 0.000 2.490 55 Y HA -0.163 4.381 4.550 -0.010 0.000 0.285 55 Y C 0.682 176.580 175.900 -0.004 0.000 1.117 55 Y CA 0.788 58.876 58.100 -0.021 0.000 1.262 55 Y CB 0.394 38.838 38.460 -0.026 0.000 1.043 55 Y HN 0.089 8.249 8.280 0.174 0.225 0.553 56 G N -1.044 107.728 108.800 -0.047 0.000 2.529 56 G HA2 -0.230 3.618 3.960 -0.187 0.000 0.219 56 G HA3 -0.230 3.699 3.960 -0.052 0.000 0.219 56 G C -0.634 174.189 174.900 -0.129 0.000 1.177 56 G CA 1.864 46.892 45.100 -0.119 0.000 0.773 56 G HN 0.453 8.554 8.290 0.040 0.213 0.573 57 P HA -0.063 4.332 4.420 -0.041 0.000 0.214 57 P C -0.127 177.148 177.300 -0.040 0.000 1.162 57 P CA 1.551 64.628 63.100 -0.038 0.000 0.871 57 P CB -0.147 31.549 31.700 -0.007 0.000 0.783 58 L N -6.131 115.085 121.223 -0.012 0.000 2.862 58 L HA 0.338 4.704 4.340 0.043 0.000 0.240 58 L C 0.784 177.676 176.870 0.036 0.000 1.283 58 L CA -0.263 54.602 54.840 0.043 0.000 1.117 58 L CB -1.172 40.928 42.059 0.067 0.000 1.444 58 L HN -0.680 7.557 8.230 0.012 0.000 0.456 59 M N 1.144 120.610 119.600 -0.223 0.000 2.248 59 M HA -0.253 3.417 4.480 -1.304 0.028 0.265 59 M C 1.484 177.656 176.300 -0.213 0.000 1.079 59 M CA 3.531 58.425 55.300 -0.676 0.000 1.150 59 M CB 0.273 32.387 32.600 -0.810 0.000 1.366 59 M HN -0.714 7.353 8.290 -0.188 0.111 0.433 60 E N -0.397 119.757 120.200 -0.076 0.000 2.008 60 E HA -0.339 3.997 4.350 -0.023 0.000 0.191 60 E C 2.126 178.776 176.600 0.083 0.000 0.986 60 E CA 3.292 59.694 56.400 0.004 0.000 0.807 60 E CB -0.207 29.498 29.700 0.009 0.000 0.766 60 E HN -0.097 8.220 8.360 -0.073 0.000 0.450 61 Y N -1.235 119.066 120.300 0.001 0.000 2.096 61 Y HA -0.392 4.169 4.550 0.017 0.000 0.276 61 Y C 2.405 178.337 175.900 0.054 0.000 1.209 61 Y CA 3.349 61.465 58.100 0.027 0.000 1.137 61 Y CB -0.102 38.379 38.460 0.035 0.000 0.956 61 Y HN 0.116 8.562 8.280 0.276 0.000 0.506 62 I N -1.843 118.902 120.570 0.291 0.000 2.202 62 I HA -0.542 3.771 4.170 0.239 0.000 0.242 62 I C 1.450 177.665 176.117 0.164 0.000 1.091 62 I CA 1.510 62.963 61.300 0.255 0.000 1.368 62 I CB -0.690 37.526 38.000 0.360 0.000 1.058 62 I HN -0.703 7.692 8.210 0.301 -0.004 0.410 63 A N -0.495 122.423 122.820 0.164 0.000 1.940 63 A HA -0.417 3.985 4.320 0.135 0.000 0.221 63 A C 1.859 179.461 177.584 0.030 0.000 1.190 63 A CA 3.118 55.215 52.037 0.101 0.000 0.647 63 A CB -0.877 18.160 19.000 0.061 0.000 0.821 63 A HN -0.255 7.831 8.150 0.179 0.171 0.457 64 D N -2.398 117.998 120.400 -0.008 0.000 2.162 64 D HA -0.102 4.505 4.640 -0.055 0.000 0.205 64 D C 2.131 178.377 176.300 -0.089 0.000 0.964 64 D CA 2.358 56.318 54.000 -0.066 0.000 0.847 64 D CB 0.525 41.249 40.800 -0.125 0.000 0.988 64 D HN -0.291 7.986 8.370 -0.001 0.092 0.480 65 N N 1.234 119.901 118.700 -0.055 0.000 2.430 65 N HA -0.377 4.279 4.740 -0.141 0.000 0.186 65 N C 1.584 177.039 175.510 -0.092 0.000 1.032 65 N CA 2.569 55.583 53.050 -0.059 0.000 0.893 65 N CB 0.122 38.666 38.487 0.096 0.000 0.957 65 N HN 0.038 8.222 8.380 -0.010 0.190 0.442 66 R N 0.173 120.651 120.500 -0.036 0.000 2.208 66 R HA -0.385 3.961 4.340 0.010 0.000 0.262 66 R C 1.600 177.858 176.300 -0.071 0.000 1.166 66 R CA 2.915 59.000 56.100 -0.025 0.000 0.987 66 R CB -0.485 29.808 30.300 -0.012 0.000 0.887 66 R HN 0.009 8.106 8.270 -0.007 0.168 0.459 67 I N -6.045 114.416 120.570 -0.181 0.000 2.285 67 I HA -0.436 3.677 4.170 -0.094 0.000 0.253 67 I C 0.672 176.732 176.117 -0.096 0.000 1.104 67 I CA 2.488 63.643 61.300 -0.241 0.000 1.372 67 I CB -0.354 37.377 38.000 -0.447 0.000 1.057 67 I HN -0.486 7.593 8.210 -0.194 0.015 0.431 68 H N -1.767 117.339 119.070 0.060 0.000 3.878 68 H HA 0.284 4.855 4.556 0.025 0.000 0.332 68 H C -1.733 173.614 175.328 0.032 0.000 1.613 68 H CA -1.485 54.595 56.048 0.054 0.000 1.413 68 H CB 2.040 31.881 29.762 0.131 0.000 1.066 68 H HN -0.036 7.957 8.280 -0.225 0.153 0.797 69 A N -0.267 122.659 122.820 0.177 0.000 2.855 69 A HA 0.369 4.734 4.320 0.075 0.000 0.313 69 A C -2.444 175.228 177.584 0.146 0.000 1.173 69 A CA -0.128 51.964 52.037 0.090 0.000 0.753 69 A CB 0.503 19.517 19.000 0.024 0.000 1.200 69 A HN 0.001 8.263 8.150 0.187 0.000 0.442 70 V N -1.596 118.443 119.914 0.209 0.000 2.270 70 V HA 0.725 5.260 4.120 0.371 -0.192 0.263 70 V C -0.497 175.707 176.094 0.184 0.000 1.066 70 V CA -1.619 60.849 62.300 0.279 0.000 0.857 70 V CB 0.144 32.158 31.823 0.319 0.000 1.099 70 V HN -0.183 8.113 8.190 0.177 0.000 0.476 71 S N 6.629 122.436 115.700 0.178 0.000 2.600 71 S HA 0.107 4.605 4.470 0.047 0.000 0.265 71 S C -1.438 173.243 174.600 0.135 0.000 1.325 71 S CA 0.149 58.419 58.200 0.117 0.000 1.002 71 S CB 1.282 64.555 63.200 0.122 0.000 0.921 71 S HN 0.277 8.721 8.310 0.224 0.000 0.554 72 I N 0.323 120.933 120.570 0.068 0.000 2.722 72 I HA 0.296 4.661 4.170 0.083 -0.146 0.292 72 I C -1.891 174.195 176.117 -0.052 0.000 1.267 72 I CA -0.550 60.774 61.300 0.039 0.000 1.036 72 I CB 3.902 41.926 38.000 0.040 0.000 1.281 72 I HN 0.068 8.291 8.210 0.020 0.000 0.423 73 K N 5.931 126.257 120.400 -0.122 0.000 2.587 73 K HA 0.284 4.361 4.320 -0.405 0.000 0.256 73 K C -1.996 174.300 176.600 -0.507 0.000 0.974 73 K CA -0.252 55.810 56.287 -0.376 0.000 0.855 73 K CB 3.974 36.302 32.500 -0.286 0.000 1.292 73 K HN 0.177 8.383 8.250 -0.074 0.000 0.444 74 A N 7.635 130.115 122.820 -0.568 0.000 2.376 74 A HA 0.144 4.587 4.320 -0.135 -0.204 0.298 74 A C -1.773 175.545 177.584 -0.444 0.000 1.271 74 A CA -0.268 51.584 52.037 -0.308 0.000 0.926 74 A CB -0.347 18.631 19.000 -0.036 0.000 1.141 74 A HN 0.371 8.161 8.150 -0.599 0.000 0.539 75 Y N 1.244 121.503 120.300 -0.067 0.000 2.805 75 Y HA 0.253 4.780 4.550 -0.039 0.000 0.323 75 Y C -0.525 175.344 175.900 -0.052 0.000 1.279 75 Y CA -1.947 56.094 58.100 -0.098 0.000 1.103 75 Y CB 4.699 42.998 38.460 -0.268 0.000 1.324 75 Y HN 0.121 8.369 8.280 -0.054 0.000 0.498 76 T N -3.742 110.908 114.554 0.160 0.000 2.771 76 T HA 0.286 4.695 4.350 0.098 0.000 0.290 76 T C -0.460 174.280 174.700 0.068 0.000 1.005 76 T CA -2.775 59.380 62.100 0.092 0.000 0.944 76 T CB 0.451 69.360 68.868 0.068 0.000 1.147 76 T HN -0.106 8.236 8.240 0.169 0.000 0.534 77 P HA -0.066 4.394 4.420 0.067 0.000 0.218 77 P C 0.177 177.507 177.300 0.051 0.000 1.152 77 P CA 1.947 65.087 63.100 0.067 0.000 0.826 77 P CB 0.020 31.765 31.700 0.076 0.000 0.790 78 A N -2.179 120.662 122.820 0.035 0.000 2.021 78 A HA -0.049 4.286 4.320 0.024 0.000 0.216 78 A C 2.029 179.616 177.584 0.004 0.000 1.163 78 A CA 2.108 54.158 52.037 0.021 0.000 0.676 78 A CB -0.592 18.415 19.000 0.013 0.000 0.818 78 A HN -0.478 7.692 8.150 0.034 0.000 0.453 79 E N -0.372 119.815 120.200 -0.021 0.000 2.204 79 E HA -0.292 3.982 4.350 -0.126 0.000 0.195 79 E C 1.497 178.005 176.600 -0.153 0.000 0.990 79 E CA 2.878 59.202 56.400 -0.126 0.000 0.821 79 E CB -0.321 29.277 29.700 -0.169 0.000 0.750 79 E HN 0.219 8.466 8.360 -0.000 0.113 0.477 80 W N -0.720 120.445 121.300 -0.226 0.000 2.360 80 W HA -0.366 4.064 4.660 -0.382 0.000 0.323 80 W C 1.401 177.765 176.519 -0.260 0.000 1.181 80 W CA 2.951 60.116 57.345 -0.301 0.000 1.261 80 W CB 0.160 29.417 29.460 -0.337 0.000 1.195 80 W HN -0.830 7.285 8.180 0.101 0.125 0.454 81 A N -2.270 120.646 122.820 0.160 0.000 1.909 81 A HA -0.579 3.735 4.320 -0.010 0.000 0.221 81 A C 1.958 179.573 177.584 0.052 0.000 1.223 81 A CA 3.284 55.346 52.037 0.041 0.000 0.658 81 A CB -1.121 17.880 19.000 0.000 0.000 0.831 81 A HN -0.034 8.194 8.150 0.129 0.000 0.462 82 R N -2.759 117.757 120.500 0.026 0.000 2.091 82 R HA -0.383 3.964 4.340 0.011 0.000 0.238 82 R C 2.170 178.475 176.300 0.009 0.000 1.136 82 R CA 3.503 59.604 56.100 0.002 0.000 0.959 82 R CB -0.171 30.110 30.300 -0.031 0.000 0.856 82 R HN -0.054 8.240 8.270 0.019 -0.013 0.437 83 D N -0.700 119.686 120.400 -0.024 0.000 2.097 83 D HA -0.189 4.438 4.640 -0.022 0.000 0.197 83 D C 2.193 178.593 176.300 0.167 0.000 0.984 83 D CA 2.982 56.959 54.000 -0.037 0.000 0.826 83 D CB -0.238 40.314 40.800 -0.412 0.000 0.973 83 D HN -0.012 8.108 8.370 -0.040 0.226 0.460 84 R N -2.117 118.505 120.500 0.203 0.000 2.189 84 R HA -0.235 4.363 4.340 0.429 0.000 0.218 84 R C 1.846 178.246 176.300 0.167 0.000 1.074 84 R CA 2.190 58.437 56.100 0.245 0.000 0.991 84 R CB 0.097 30.443 30.300 0.078 0.000 0.883 84 R HN 0.234 8.448 8.270 0.231 0.195 0.457 85 K N -3.395 117.071 120.400 0.109 0.000 2.361 85 K HA -0.093 4.270 4.320 0.071 0.000 0.196 85 K C 0.615 177.264 176.600 0.082 0.000 1.039 85 K CA 0.683 57.015 56.287 0.075 0.000 1.001 85 K CB 0.314 32.839 32.500 0.041 0.000 0.795 85 K HN -0.046 8.019 8.250 0.094 0.242 0.495 86 L N -1.222 120.065 121.223 0.107 0.000 2.506 86 L HA -0.143 4.233 4.340 0.060 0.000 0.199 86 L C -0.170 176.769 176.870 0.115 0.000 1.178 86 L CA 0.302 55.199 54.840 0.095 0.000 0.868 86 L CB 0.714 42.830 42.059 0.095 0.000 1.451 86 L HN -0.650 7.481 8.230 0.128 0.176 0.526 87 N N -3.202 115.555 118.700 0.096 0.000 2.238 87 N HA 0.080 4.880 4.740 0.101 0.000 0.222 87 N C -0.095 175.492 175.510 0.128 0.000 1.133 87 N CA 0.467 53.570 53.050 0.089 0.000 0.854 87 N CB 0.176 38.670 38.487 0.012 0.000 1.041 87 N HN 0.154 8.581 8.380 0.078 0.000 0.510 88 G N -0.462 108.436 108.800 0.163 0.000 2.724 88 G HA2 0.067 4.091 3.960 0.107 0.000 0.205 88 G HA3 0.067 4.097 3.960 0.118 0.000 0.205 88 G C -0.383 174.538 174.900 0.034 0.000 1.112 88 G CA 0.573 45.745 45.100 0.120 0.000 0.793 88 G HN -0.426 7.911 8.290 0.199 0.072 0.526 89 F N -1.853 118.184 119.950 0.146 0.000 2.706 89 F HA 0.095 4.716 4.527 0.156 0.000 0.313 89 F C -0.110 175.793 175.800 0.170 0.000 1.096 89 F CA 0.751 58.859 58.000 0.181 0.000 1.219 89 F CB 2.253 41.419 39.000 0.277 0.000 1.051 89 F HN -0.783 7.769 8.300 0.421 0.000 0.568 90 L N -2.203 119.190 121.223 0.285 0.000 3.410 90 L HA 0.099 4.561 4.340 0.204 0.000 0.309 90 L C -1.084 175.886 176.870 0.167 0.000 1.254 90 L CA 0.577 55.540 54.840 0.205 0.000 1.048 90 L CB 0.894 43.054 42.059 0.168 0.000 1.442 90 L HN -0.848 7.537 8.230 0.259 0.000 0.615 91 E N -2.098 118.214 120.200 0.186 0.000 3.565 91 E HA 0.009 4.450 4.350 0.152 0.000 0.178 91 E C -1.742 174.959 176.600 0.168 0.000 1.028 91 E CA 0.003 56.501 56.400 0.162 0.000 1.519 91 E CB -0.401 29.378 29.700 0.130 0.000 1.134 91 E HN -0.283 8.205 8.360 0.213 0.000 0.368 92 H N -0.282 118.826 119.070 0.062 0.000 2.836 92 H HA -0.080 4.622 4.556 0.045 -0.119 0.368 92 H C 0.125 175.526 175.328 0.122 0.000 1.164 92 H CA 0.664 56.738 56.048 0.042 0.000 1.425 92 H CB 0.724 30.450 29.762 -0.061 0.000 1.414 92 H HN -0.232 8.271 8.280 0.371 0.000 0.614 93 H N 1.584 120.492 119.070 -0.270 0.000 3.101 93 H HA -0.386 4.069 4.556 -0.169 0.000 0.350 93 H C -2.372 172.830 175.328 -0.211 0.000 1.157 93 H CA 0.235 56.092 56.048 -0.319 0.000 1.141 93 H CB -0.504 28.890 29.762 -0.613 0.000 1.595 93 H HN 0.261 8.604 8.280 0.104 0.000 0.406 94 H N 4.343 123.284 119.070 -0.215 0.000 2.759 94 H HA 0.266 4.554 4.556 -0.447 0.000 0.354 94 H C -0.650 174.556 175.328 -0.204 0.000 1.074 94 H CA -0.051 55.797 56.048 -0.332 0.000 1.226 94 H CB 1.129 30.716 29.762 -0.290 0.000 1.648 94 H HN -0.195 8.116 8.280 0.052 0.000 0.529 95 H N 1.847 120.944 119.070 0.046 0.000 3.946 95 H HA -0.286 4.332 4.556 0.104 0.000 0.278 95 H C -1.534 173.869 175.328 0.124 0.000 0.686 95 H CA 0.597 56.711 56.048 0.110 0.000 0.799 95 H CB -0.063 29.784 29.762 0.141 0.000 1.299 95 H HN 0.201 8.153 8.280 -0.547 0.000 0.310 96 H N 1.556 120.669 119.070 0.072 0.000 2.806 96 H HA 0.237 4.848 4.556 0.092 0.000 0.367 96 H C -1.270 174.135 175.328 0.127 0.000 1.136 96 H CA -1.117 54.969 56.048 0.064 0.000 1.178 96 H CB 1.207 30.959 29.762 -0.017 0.000 1.718 96 H HN -0.006 8.505 8.280 0.384 0.000 0.540 97 H N 0.000 118.962 119.070 -0.181 0.000 2.539 97 H HA 0.000 4.396 4.556 -0.267 0.000 0.296 97 H CA 0.000 55.914 56.048 -0.224 0.000 1.023 97 H CB 0.000 29.710 29.762 -0.086 0.000 1.292 97 H HN 0.000 8.370 8.280 0.150 0.000 0.496