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 1c8p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIQMAPPSLN VTKDGDSYSL RWETMKMRYE HIDHTFEIQY RKDTATWKDS DATA SEQUENCE KTETLQNAHS MALPALEPST RYWARVRVRT SRTGYNGIWS EWSEARSWDT DATA SEQUENCE ES 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 4.498 4.480 0.029 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 I N 1.097 121.689 120.570 0.036 0.000 3.363 2 I HA 0.050 4.243 4.170 0.039 0.000 0.234 2 I C -1.223 174.919 176.117 0.042 0.000 1.263 2 I CA -0.004 61.321 61.300 0.041 0.000 0.921 2 I CB 0.473 38.501 38.000 0.047 0.000 1.614 2 I HN 0.098 8.330 8.210 0.037 0.000 0.879 3 Q N 0.507 120.335 119.800 0.046 0.000 2.345 3 Q HA 0.207 4.576 4.340 0.049 0.000 0.268 3 Q C -0.644 175.387 176.000 0.052 0.000 1.054 3 Q CA -0.558 55.275 55.803 0.050 0.000 0.835 3 Q CB 1.991 30.759 28.738 0.050 0.000 1.339 3 Q HN 0.104 8.403 8.270 0.049 0.000 0.447 4 M N -0.832 118.802 119.600 0.057 0.000 7.319 4 M HA -0.442 4.073 4.480 0.057 0.000 0.160 4 M C -1.683 174.645 176.300 0.047 0.000 0.480 4 M CA 1.545 56.879 55.300 0.056 0.000 1.311 4 M CB -0.054 32.579 32.600 0.056 0.000 0.421 4 M HN 0.437 8.764 8.290 0.061 0.000 0.192 5 A N -0.366 122.481 122.820 0.046 0.000 2.500 5 A HA 0.259 4.613 4.320 0.057 0.000 0.291 5 A C -3.391 174.228 177.584 0.059 0.000 1.048 5 A CA -1.603 50.464 52.037 0.051 0.000 0.791 5 A CB 1.840 20.865 19.000 0.042 0.000 1.309 5 A HN 0.101 8.277 8.150 0.044 0.000 0.397 6 P HA 0.157 4.636 4.420 0.098 0.000 0.266 6 P C -1.728 175.628 177.300 0.092 0.000 1.195 6 P CA -1.117 62.041 63.100 0.096 0.000 0.768 6 P CB -0.403 31.372 31.700 0.125 0.000 0.838 7 P HA -0.075 4.376 4.420 0.051 0.000 0.280 7 P C -0.709 176.648 177.300 0.094 0.000 1.278 7 P CA -0.425 62.720 63.100 0.075 0.000 0.787 7 P CB 1.020 32.760 31.700 0.066 0.000 1.163 8 S N 0.254 115.996 115.700 0.071 0.000 2.400 8 S HA 0.082 4.606 4.470 0.090 0.000 0.295 8 S C -0.735 173.928 174.600 0.105 0.000 1.113 8 S CA -0.411 57.834 58.200 0.075 0.000 1.064 8 S CB -0.010 63.209 63.200 0.032 0.000 0.990 8 S HN -0.035 8.298 8.310 0.039 0.000 0.502 9 L N 7.393 128.711 121.223 0.159 0.000 2.349 9 L HA 0.194 4.683 4.340 0.249 0.000 0.275 9 L C -2.562 174.368 176.870 0.100 0.000 1.115 9 L CA -0.026 54.938 54.840 0.206 0.000 0.820 9 L CB 1.872 44.115 42.059 0.305 0.000 1.135 9 L HN 0.046 8.373 8.230 0.161 0.000 0.445 10 N N 3.503 122.211 118.700 0.012 0.000 2.521 10 N HA 0.132 4.856 4.740 -0.027 0.000 0.269 10 N C -2.441 172.954 175.510 -0.192 0.000 1.079 10 N CA -0.581 52.430 53.050 -0.065 0.000 0.980 10 N CB 2.741 41.191 38.487 -0.062 0.000 1.667 10 N HN -0.596 7.780 8.380 -0.008 0.000 0.498 11 V N -2.553 117.199 119.914 -0.269 0.000 2.539 11 V HA 0.744 4.815 4.120 -0.441 -0.216 0.292 11 V C -0.580 175.361 176.094 -0.256 0.000 1.045 11 V CA -1.468 60.572 62.300 -0.434 0.000 0.945 11 V CB 1.889 33.127 31.823 -0.974 0.000 0.993 11 V HN 0.123 8.189 8.190 -0.206 0.000 0.464 12 T N 1.950 116.362 114.554 -0.236 0.000 2.890 12 T HA 0.449 4.725 4.350 -0.122 0.000 0.295 12 T C -0.916 173.662 174.700 -0.204 0.000 0.993 12 T CA -1.301 60.696 62.100 -0.172 0.000 0.979 12 T CB 1.737 70.501 68.868 -0.173 0.000 0.967 12 T HN 1.006 8.954 8.240 -0.292 0.118 0.441 13 K N 7.362 127.612 120.400 -0.251 0.000 2.118 13 K HA 0.306 4.519 4.320 -0.471 -0.176 0.267 13 K C -1.052 175.369 176.600 -0.299 0.000 0.991 13 K CA -0.452 55.557 56.287 -0.463 0.000 0.916 13 K CB 1.239 33.165 32.500 -0.957 0.000 1.041 13 K HN 0.443 8.588 8.250 -0.174 0.000 0.455 14 D N 3.263 123.498 120.400 -0.274 0.000 2.895 14 D HA 0.107 4.649 4.640 -0.163 0.000 0.350 14 D C -0.944 175.257 176.300 -0.165 0.000 1.389 14 D CA 0.211 54.101 54.000 -0.184 0.000 0.812 14 D CB -0.034 40.678 40.800 -0.146 0.000 1.164 14 D HN 0.096 8.276 8.370 -0.316 0.000 0.455 15 G N 0.028 108.710 108.800 -0.198 0.000 2.678 15 G HA2 -0.240 3.644 3.960 -0.127 0.000 0.175 15 G HA3 -0.240 3.651 3.960 -0.115 0.000 0.175 15 G C -0.163 174.639 174.900 -0.163 0.000 1.078 15 G CA -0.447 44.564 45.100 -0.149 0.000 0.864 15 G HN -0.475 7.659 8.290 -0.261 0.000 0.521 16 D N -0.727 119.532 120.400 -0.235 0.000 3.260 16 D HA -0.402 4.128 4.640 -0.183 0.000 0.205 16 D C -0.636 175.497 176.300 -0.278 0.000 1.300 16 D CA 1.723 55.605 54.000 -0.197 0.000 2.160 16 D CB -0.216 40.546 40.800 -0.062 0.000 1.288 16 D HN 0.173 8.372 8.370 -0.285 0.000 0.490 17 S N 2.585 118.162 115.700 -0.206 0.000 2.498 17 S HA -0.074 4.383 4.470 -0.021 0.000 0.281 17 S C -0.834 173.606 174.600 -0.266 0.000 1.265 17 S CA 1.711 59.827 58.200 -0.140 0.000 1.071 17 S CB 0.352 63.494 63.200 -0.097 0.000 0.894 17 S HN -0.399 7.717 8.310 -0.169 0.093 0.491 18 Y N 6.209 126.434 120.300 -0.125 0.000 2.392 18 Y HA -0.053 4.360 4.550 -0.229 0.000 0.323 18 Y C -1.203 174.523 175.900 -0.291 0.000 1.291 18 Y CA 0.235 58.193 58.100 -0.237 0.000 1.345 18 Y CB 2.064 40.331 38.460 -0.323 0.000 1.320 18 Y HN 0.382 8.786 8.280 0.208 0.000 0.518 19 S N -3.364 112.210 115.700 -0.211 0.000 2.535 19 S HA 0.219 4.603 4.470 -0.263 -0.071 0.272 19 S C -1.353 173.012 174.600 -0.391 0.000 1.149 19 S CA -0.622 57.409 58.200 -0.281 0.000 0.888 19 S CB 2.944 66.000 63.200 -0.240 0.000 1.110 19 S HN -0.482 7.696 8.310 -0.219 0.000 0.463 20 L N 1.717 122.662 121.223 -0.462 0.000 2.453 20 L HA 0.236 4.413 4.340 -0.463 -0.115 0.261 20 L C 0.786 177.181 176.870 -0.792 0.000 1.179 20 L CA -0.328 54.156 54.840 -0.595 0.000 0.813 20 L CB 0.261 41.942 42.059 -0.630 0.000 1.110 20 L HN 0.103 8.089 8.230 -0.407 0.000 0.466 21 R N 1.343 121.424 120.500 -0.699 0.000 2.921 21 R HA 0.253 4.220 4.340 -0.856 -0.141 0.269 21 R C -1.809 174.230 176.300 -0.435 0.000 1.696 21 R CA -0.562 55.155 56.100 -0.638 0.000 1.161 21 R CB 1.875 31.953 30.300 -0.370 0.000 1.337 21 R HN -0.124 7.862 8.270 -0.473 0.000 0.496 22 W N 3.044 124.205 121.300 -0.233 0.000 2.529 22 W HA 0.498 5.292 4.660 -0.201 -0.254 0.321 22 W C -1.601 174.629 176.519 -0.482 0.000 1.047 22 W CA -3.281 53.891 57.345 -0.287 0.000 1.216 22 W CB 1.171 30.453 29.460 -0.297 0.000 1.357 22 W HN -0.442 6.803 8.180 -1.558 0.000 0.489 23 E N 3.584 123.682 120.200 -0.170 0.000 2.185 23 E HA 0.344 4.231 4.350 -0.772 0.000 0.261 23 E C -0.345 176.158 176.600 -0.162 0.000 0.879 23 E CA -1.621 54.573 56.400 -0.343 0.000 0.756 23 E CB 2.949 32.513 29.700 -0.227 0.000 1.152 23 E HN 0.124 8.451 8.360 -0.056 0.000 0.416 24 T N 4.231 118.708 114.554 -0.129 0.000 2.845 24 T HA 0.188 4.542 4.350 0.006 0.000 0.288 24 T C -0.077 174.616 174.700 -0.012 0.000 0.980 24 T CA -0.104 62.000 62.100 0.006 0.000 1.071 24 T CB 1.067 69.995 68.868 0.100 0.000 0.941 24 T HN -0.160 7.919 8.240 -0.267 0.000 0.487 25 M N -0.560 119.023 119.600 -0.028 0.000 3.401 25 M HA 0.202 4.659 4.480 -0.038 0.000 0.488 25 M C -1.668 174.597 176.300 -0.059 0.000 1.561 25 M CA 0.376 55.653 55.300 -0.039 0.000 0.745 25 M CB 1.157 33.739 32.600 -0.030 0.000 1.531 25 M HN -0.119 8.157 8.290 -0.023 0.000 0.548 26 K N 0.186 120.548 120.400 -0.064 0.000 2.699 26 K HA 0.211 4.482 4.320 -0.081 0.000 0.210 26 K C -0.658 175.872 176.600 -0.117 0.000 1.076 26 K CA -0.645 55.599 56.287 -0.071 0.000 1.109 26 K CB -0.426 32.059 32.500 -0.025 0.000 0.862 26 K HN 0.071 8.286 8.250 -0.058 0.000 0.470 27 M N -4.124 115.372 119.600 -0.174 0.000 2.741 27 M HA 0.167 4.451 4.480 -0.327 0.000 0.211 27 M C -0.979 175.037 176.300 -0.474 0.000 1.811 27 M CA 0.911 56.061 55.300 -0.250 0.000 1.185 27 M CB 0.666 33.261 32.600 -0.008 0.000 1.320 27 M HN -0.448 7.671 8.290 -0.147 0.083 0.583 28 R N -3.016 117.361 120.500 -0.205 0.000 3.569 28 R HA -0.356 3.948 4.340 -0.060 0.000 0.260 28 R C -0.819 175.394 176.300 -0.145 0.000 1.078 28 R CA 1.138 57.149 56.100 -0.149 0.000 0.716 28 R CB -1.993 28.215 30.300 -0.153 0.000 1.088 28 R HN 0.290 8.484 8.270 -0.127 0.000 0.473 29 Y N -2.360 117.961 120.300 0.035 0.000 2.201 29 Y HA -0.073 4.478 4.550 0.002 0.000 0.274 29 Y C 1.041 176.934 175.900 -0.012 0.000 1.085 29 Y CA 1.418 59.526 58.100 0.015 0.000 1.079 29 Y CB 0.579 39.054 38.460 0.025 0.000 1.017 29 Y HN -0.253 8.024 8.280 0.056 0.037 0.480 30 E N -5.895 114.422 120.200 0.195 0.000 2.343 30 E HA 0.217 4.554 4.350 -0.022 0.000 0.257 30 E C -1.124 175.539 176.600 0.104 0.000 1.079 30 E CA -0.273 56.145 56.400 0.031 0.000 0.891 30 E CB 1.597 31.244 29.700 -0.090 0.000 1.732 30 E HN -0.523 8.008 8.360 0.285 0.000 0.465 31 H N -0.778 118.320 119.070 0.046 0.000 4.160 31 H HA 0.047 4.630 4.556 0.045 0.000 0.191 31 H C -0.549 174.787 175.328 0.013 0.000 1.546 31 H CA -0.075 55.992 56.048 0.032 0.000 1.415 31 H CB -2.054 27.716 29.762 0.014 0.000 1.703 31 H HN 0.270 8.290 8.280 -0.434 0.000 0.771 32 I N 1.351 122.041 120.570 0.200 0.000 2.764 32 I HA -0.183 3.981 4.170 -0.010 0.000 0.294 32 I C 0.327 176.448 176.117 0.006 0.000 1.045 32 I CA -0.162 61.159 61.300 0.035 0.000 1.340 32 I CB 0.727 38.661 38.000 -0.110 0.000 1.436 32 I HN -0.066 8.208 8.210 0.222 0.069 0.567 33 D N 3.504 123.822 120.400 -0.138 0.000 2.120 33 D HA -0.088 4.521 4.640 -0.051 0.000 0.202 33 D C -0.917 175.304 176.300 -0.131 0.000 0.972 33 D CA 1.732 55.660 54.000 -0.119 0.000 0.837 33 D CB 0.836 41.542 40.800 -0.155 0.000 0.989 33 D HN -0.063 8.177 8.370 -0.216 0.000 0.469 34 H N -4.157 114.699 119.070 -0.357 0.000 3.115 34 H HA -0.350 3.828 4.556 -0.631 0.000 0.298 34 H C -0.784 174.051 175.328 -0.823 0.000 0.859 34 H CA 0.355 56.053 56.048 -0.583 0.000 0.932 34 H CB -1.057 28.421 29.762 -0.473 0.000 1.548 34 H HN -0.649 7.309 8.280 -0.536 0.000 0.323 35 T N 3.615 117.761 114.554 -0.679 0.000 2.897 35 T HA 0.079 4.223 4.350 -0.343 0.000 0.294 35 T C -0.802 173.500 174.700 -0.663 0.000 1.004 35 T CA 0.386 62.173 62.100 -0.521 0.000 1.106 35 T CB 0.691 69.373 68.868 -0.310 0.000 0.949 35 T HN -0.252 7.564 8.240 -0.706 0.000 0.520 36 F N 4.311 124.253 119.950 -0.015 0.000 2.445 36 F HA 0.548 5.276 4.527 -0.089 -0.255 0.348 36 F C -0.976 174.840 175.800 0.027 0.000 1.125 36 F CA -1.888 56.060 58.000 -0.086 0.000 0.983 36 F CB 2.237 41.038 39.000 -0.331 0.000 1.198 36 F HN 0.863 9.070 8.300 0.041 0.118 0.436 37 E N 5.505 125.869 120.200 0.273 0.000 1.996 37 E HA 0.279 4.888 4.350 0.230 -0.121 0.280 37 E C -0.340 176.421 176.600 0.268 0.000 1.092 37 E CA -0.907 55.609 56.400 0.194 0.000 0.862 37 E CB 0.447 30.095 29.700 -0.087 0.000 1.066 37 E HN 0.790 9.228 8.360 0.328 0.118 0.396 38 I N 5.996 126.744 120.570 0.297 0.000 2.474 38 I HA 0.185 4.724 4.170 0.356 -0.155 0.287 38 I C -0.726 175.697 176.117 0.510 0.000 1.048 38 I CA -2.322 59.211 61.300 0.387 0.000 1.383 38 I CB -0.189 38.047 38.000 0.393 0.000 1.412 38 I HN 1.118 9.391 8.210 0.270 0.098 0.531 39 Q N 7.050 127.181 119.800 0.552 0.000 2.444 39 Q HA 0.584 5.422 4.340 0.395 -0.260 0.251 39 Q C -1.828 174.546 176.000 0.624 0.000 0.939 39 Q CA -1.510 54.562 55.803 0.448 0.000 0.740 39 Q CB 3.223 32.030 28.738 0.116 0.000 1.308 39 Q HN 0.102 8.713 8.270 0.570 0.000 0.461 40 Y N 3.744 124.312 120.300 0.446 0.000 2.345 40 Y HA 0.504 5.504 4.550 0.547 -0.122 0.331 40 Y C -2.076 174.006 175.900 0.302 0.000 0.959 40 Y CA -2.801 55.589 58.100 0.483 0.000 1.204 40 Y CB 0.394 39.193 38.460 0.566 0.000 1.135 40 Y HN -0.240 8.264 8.280 0.373 0.000 0.477 41 R N 5.129 125.600 120.500 -0.049 0.000 2.751 41 R HA 0.247 4.376 4.340 -0.353 0.000 0.217 41 R C -1.162 174.762 176.300 -0.626 0.000 1.436 41 R CA -1.249 54.580 56.100 -0.452 0.000 1.006 41 R CB 2.301 32.058 30.300 -0.905 0.000 2.065 41 R HN 0.842 8.976 8.270 -0.048 0.107 0.525 42 K N -5.654 114.320 120.400 -0.710 0.000 2.548 42 K HA 0.263 4.389 4.320 -0.624 -0.181 0.282 42 K C -1.852 174.493 176.600 -0.424 0.000 1.006 42 K CA -1.073 54.801 56.287 -0.688 0.000 0.892 42 K CB 2.593 34.505 32.500 -0.980 0.000 1.499 42 K HN -0.282 7.560 8.250 -0.680 0.000 0.433 43 D N -1.224 119.039 120.400 -0.229 0.000 2.363 43 D HA -0.131 4.324 4.640 -0.308 0.000 0.220 43 D C 0.739 176.909 176.300 -0.216 0.000 0.994 43 D CA 1.447 55.344 54.000 -0.172 0.000 0.890 43 D CB 0.291 41.118 40.800 0.045 0.000 0.906 43 D HN 0.514 8.646 8.370 -0.231 0.100 0.530 44 T N -1.309 113.097 114.554 -0.247 0.000 3.034 44 T HA 0.024 4.279 4.350 -0.159 0.000 0.248 44 T C -0.722 173.852 174.700 -0.209 0.000 1.040 44 T CA 1.471 63.454 62.100 -0.196 0.000 1.107 44 T CB 0.418 69.185 68.868 -0.167 0.000 0.932 44 T HN 0.166 8.151 8.240 -0.309 0.070 0.474 45 A N 1.016 123.673 122.820 -0.272 0.000 3.158 45 A HA 0.247 4.452 4.320 -0.191 0.000 0.217 45 A C -2.202 175.202 177.584 -0.300 0.000 1.469 45 A CA -0.946 50.941 52.037 -0.249 0.000 0.885 45 A CB 1.558 20.413 19.000 -0.241 0.000 1.662 45 A HN -0.459 7.490 8.150 -0.336 0.000 0.512 46 T N -4.807 109.589 114.554 -0.263 0.000 2.916 46 T HA 0.338 4.468 4.350 -0.367 0.000 0.292 46 T C 0.611 175.172 174.700 -0.231 0.000 1.055 46 T CA -2.172 59.770 62.100 -0.263 0.000 1.009 46 T CB 1.987 70.772 68.868 -0.139 0.000 1.118 46 T HN -0.434 7.679 8.240 -0.213 0.000 0.497 47 W N 0.769 121.957 121.300 -0.187 0.000 2.313 47 W HA -0.372 4.179 4.660 -0.183 0.000 0.293 47 W C 0.976 177.400 176.519 -0.159 0.000 1.216 47 W CA 2.844 60.077 57.345 -0.186 0.000 1.223 47 W CB -0.317 29.014 29.460 -0.215 0.000 1.138 47 W HN 0.450 8.530 8.180 -0.166 0.000 0.535 48 K N -4.952 115.498 120.400 0.084 0.000 2.147 48 K HA -0.224 4.118 4.320 0.037 0.000 0.205 48 K C 0.724 177.317 176.600 -0.013 0.000 1.049 48 K CA 1.957 58.259 56.287 0.025 0.000 0.936 48 K CB -1.105 31.397 32.500 0.002 0.000 0.722 48 K HN -0.351 7.918 8.250 0.071 0.023 0.446 49 D N -2.544 117.824 120.400 -0.054 0.000 2.277 49 D HA -0.028 4.578 4.640 -0.055 0.000 0.208 49 D C -0.253 175.984 176.300 -0.104 0.000 0.962 49 D CA 0.740 54.692 54.000 -0.080 0.000 0.865 49 D CB 0.576 41.310 40.800 -0.111 0.000 0.939 49 D HN -0.039 8.137 8.370 -0.071 0.151 0.510 50 S N -2.033 113.597 115.700 -0.117 0.000 2.614 50 S HA -0.285 4.084 4.470 -0.285 -0.071 0.251 50 S C -0.160 174.325 174.600 -0.192 0.000 1.388 50 S CA 1.320 59.408 58.200 -0.187 0.000 0.973 50 S CB 1.085 64.255 63.200 -0.050 0.000 0.926 50 S HN -0.936 7.166 8.310 -0.084 0.158 0.580 51 K N 0.224 120.391 120.400 -0.388 0.000 2.244 51 K HA 0.233 4.517 4.320 -0.060 0.000 0.260 51 K C -1.027 175.608 176.600 0.057 0.000 0.951 51 K CA -0.875 55.304 56.287 -0.179 0.000 0.826 51 K CB 2.725 35.106 32.500 -0.198 0.000 1.108 51 K HN -0.264 7.547 8.250 -0.731 0.000 0.433 52 T N 8.340 122.974 114.554 0.132 0.000 2.997 52 T HA 0.348 5.054 4.350 0.254 -0.204 0.311 52 T C -0.734 174.108 174.700 0.236 0.000 1.079 52 T CA -0.061 62.159 62.100 0.200 0.000 0.982 52 T CB 0.312 69.267 68.868 0.145 0.000 1.032 52 T HN 0.416 8.714 8.240 0.097 0.000 0.581 53 E N 7.259 127.651 120.200 0.320 0.000 2.249 53 E HA 0.220 4.722 4.350 0.255 0.000 0.280 53 E C -0.975 175.782 176.600 0.261 0.000 1.016 53 E CA -2.193 54.386 56.400 0.299 0.000 0.830 53 E CB 2.555 32.470 29.700 0.359 0.000 1.081 53 E HN 0.252 8.747 8.360 0.389 0.098 0.395 54 T N 3.666 118.353 114.554 0.222 0.000 2.811 54 T HA 0.124 4.705 4.350 0.226 -0.095 0.309 54 T C -0.577 174.259 174.700 0.226 0.000 1.005 54 T CA -0.662 61.565 62.100 0.212 0.000 0.955 54 T CB -0.123 68.849 68.868 0.174 0.000 0.970 54 T HN 0.399 8.762 8.240 0.204 0.000 0.496 55 L N 7.295 128.679 121.223 0.267 0.000 2.315 55 L HA 0.254 4.775 4.340 0.302 0.000 0.278 55 L C -1.388 175.687 176.870 0.342 0.000 1.088 55 L CA -1.209 53.831 54.840 0.334 0.000 0.899 55 L CB -1.299 41.006 42.059 0.410 0.000 1.277 55 L HN 1.264 9.548 8.230 0.264 0.104 0.431 56 Q N 5.115 125.051 119.800 0.227 0.000 2.288 56 Q HA -0.123 4.257 4.340 0.067 0.000 0.258 56 Q C -0.643 175.464 176.000 0.177 0.000 0.957 56 Q CA 0.613 56.499 55.803 0.138 0.000 0.919 56 Q CB 0.626 29.413 28.738 0.082 0.000 1.185 56 Q HN -0.001 8.391 8.270 0.203 0.000 0.408 57 N N -1.985 116.800 118.700 0.143 0.000 2.686 57 N HA -0.508 4.468 4.740 0.184 -0.126 0.249 57 N C -1.419 174.237 175.510 0.243 0.000 1.082 57 N CA 1.081 54.232 53.050 0.169 0.000 0.725 57 N CB -2.449 36.074 38.487 0.060 0.000 1.009 57 N HN -0.208 8.179 8.380 0.013 0.000 0.545 58 A N -1.702 121.394 122.820 0.459 0.000 2.330 58 A HA 0.238 4.687 4.320 0.215 0.000 0.329 58 A C -0.948 176.936 177.584 0.501 0.000 1.135 58 A CA -1.054 51.212 52.037 0.382 0.000 0.817 58 A CB 2.568 21.805 19.000 0.395 0.000 1.269 58 A HN -0.963 7.571 8.150 0.686 0.027 0.469 59 H N -1.079 118.133 119.070 0.237 0.000 2.510 59 H HA 0.225 4.968 4.556 0.312 0.000 0.266 59 H C -1.427 173.507 175.328 -0.657 0.000 1.146 59 H CA -0.922 55.152 56.048 0.042 0.000 0.993 59 H CB 0.538 30.285 29.762 -0.024 0.000 1.727 59 H HN 0.325 8.754 8.280 0.248 0.000 0.590 60 S N -4.040 111.361 115.700 -0.499 0.000 2.727 60 S HA 0.073 3.119 4.470 -2.428 -0.033 0.275 60 S C -2.067 172.308 174.600 -0.374 0.000 0.995 60 S CA -0.317 57.238 58.200 -1.074 0.000 0.893 60 S CB 1.757 64.558 63.200 -0.665 0.000 1.135 60 S HN -0.554 7.836 8.310 0.237 0.063 0.460 61 M N -0.868 118.483 119.600 -0.415 0.000 2.667 61 M HA 0.182 4.671 4.480 0.016 0.000 0.286 61 M C -1.859 174.354 176.300 -0.145 0.000 1.270 61 M CA -0.779 54.477 55.300 -0.072 0.000 0.826 61 M CB 4.058 36.764 32.600 0.177 0.000 1.743 61 M HN -0.190 7.684 8.290 -0.695 0.000 0.460 62 A N 2.881 125.651 122.820 -0.083 0.000 3.056 62 A HA 0.365 4.604 4.320 -0.136 0.000 0.328 62 A C -0.715 176.801 177.584 -0.114 0.000 1.233 62 A CA -1.713 50.263 52.037 -0.102 0.000 0.965 62 A CB -1.017 17.944 19.000 -0.065 0.000 1.123 62 A HN 0.546 8.679 8.150 -0.028 0.000 0.502 63 L N 3.021 124.137 121.223 -0.178 0.000 2.919 63 L HA -0.188 3.900 4.340 -0.420 0.000 0.289 63 L C -0.864 175.917 176.870 -0.149 0.000 1.050 63 L CA 0.068 54.751 54.840 -0.262 0.000 1.071 63 L CB -0.586 41.327 42.059 -0.244 0.000 1.499 63 L HN 0.074 8.187 8.230 -0.194 0.000 0.443 64 P HA 0.006 4.419 4.420 -0.013 0.000 0.215 64 P C -0.396 176.922 177.300 0.030 0.000 1.144 64 P CA 0.990 64.080 63.100 -0.017 0.000 0.874 64 P CB 0.379 32.088 31.700 0.016 0.000 0.796 65 A N 0.231 123.107 122.820 0.093 0.000 3.037 65 A HA 0.158 4.569 4.320 0.152 0.000 0.272 65 A C -1.500 176.219 177.584 0.226 0.000 1.723 65 A CA -0.356 51.803 52.037 0.204 0.000 1.413 65 A CB -1.339 17.854 19.000 0.321 0.000 1.112 65 A HN 0.112 8.313 8.150 0.085 0.000 0.606 66 L N -2.032 119.228 121.223 0.061 0.000 2.293 66 L HA 0.375 4.601 4.340 -0.189 0.000 0.264 66 L C -0.700 176.270 176.870 0.166 0.000 1.029 66 L CA -1.241 53.538 54.840 -0.102 0.000 0.897 66 L CB 2.490 44.339 42.059 -0.350 0.000 1.497 66 L HN -0.505 7.714 8.230 0.058 0.046 0.495 67 E N -1.300 119.061 120.200 0.268 0.000 2.347 67 E HA 0.425 4.868 4.350 0.154 0.000 0.285 67 E C -2.519 174.188 176.600 0.178 0.000 0.925 67 E CA -2.900 53.631 56.400 0.219 0.000 0.779 67 E CB 3.828 33.655 29.700 0.212 0.000 1.233 67 E HN 0.028 8.564 8.360 0.293 0.000 0.414 68 P HA -0.000 4.705 4.420 0.125 -0.210 0.269 68 P C 0.086 177.427 177.300 0.068 0.000 1.217 68 P CA 0.199 63.361 63.100 0.103 0.000 0.783 68 P CB 0.470 32.221 31.700 0.086 0.000 0.898 69 S N -2.517 113.214 115.700 0.050 0.000 3.614 69 S HA -0.435 4.044 4.470 0.015 0.000 0.360 69 S C -1.135 173.460 174.600 -0.008 0.000 1.023 69 S CA 1.808 60.019 58.200 0.019 0.000 1.114 69 S CB -1.062 62.148 63.200 0.017 0.000 0.907 69 S HN 0.681 8.924 8.310 0.065 0.106 0.470 70 T N 0.043 114.585 114.554 -0.021 0.000 3.071 70 T HA 0.124 4.416 4.350 -0.098 0.000 0.311 70 T C -1.349 173.249 174.700 -0.171 0.000 1.042 70 T CA -0.234 61.816 62.100 -0.084 0.000 1.028 70 T CB 2.837 71.668 68.868 -0.063 0.000 1.068 70 T HN -0.472 7.761 8.240 -0.003 0.005 0.451 71 R N 7.847 128.221 120.500 -0.209 0.000 2.351 71 R HA 0.011 4.264 4.340 -0.391 -0.147 0.321 71 R C -0.692 175.330 176.300 -0.463 0.000 1.182 71 R CA -0.001 55.917 56.100 -0.303 0.000 1.011 71 R CB -0.273 29.977 30.300 -0.083 0.000 1.048 71 R HN 0.438 8.616 8.270 -0.152 0.000 0.490 72 Y N 6.421 126.149 120.300 -0.954 0.000 2.436 72 Y HA -0.003 4.363 4.550 -0.583 -0.165 0.343 72 Y C -0.804 174.418 175.900 -1.130 0.000 1.008 72 Y CA -0.235 57.185 58.100 -1.132 0.000 1.241 72 Y CB 1.073 38.483 38.460 -1.749 0.000 1.153 72 Y HN -0.057 7.665 8.280 -0.930 0.000 0.521 73 W N 4.934 125.903 121.300 -0.551 0.000 2.288 73 W HA 0.416 5.207 4.660 -0.038 -0.155 0.325 73 W C -1.157 175.402 176.519 0.066 0.000 1.019 73 W CA -1.632 55.562 57.345 -0.252 0.000 1.403 73 W CB -0.162 29.020 29.460 -0.463 0.000 1.226 73 W HN 0.456 8.386 8.180 -0.218 0.119 0.391 74 A N 3.745 126.990 122.820 0.708 0.000 2.309 74 A HA 1.205 6.258 4.320 0.871 -0.211 0.317 74 A C -1.861 176.163 177.584 0.733 0.000 1.134 74 A CA -2.006 50.540 52.037 0.848 0.000 0.866 74 A CB 3.783 23.348 19.000 0.942 0.000 1.329 74 A HN 0.891 9.481 8.150 0.733 0.000 0.477 75 R N -5.198 115.656 120.500 0.590 0.000 2.733 75 R HA 0.587 5.192 4.340 0.441 0.000 0.272 75 R C -2.442 174.170 176.300 0.520 0.000 1.029 75 R CA -0.961 55.411 56.100 0.452 0.000 0.888 75 R CB 3.228 33.644 30.300 0.193 0.000 1.251 75 R HN 0.274 8.916 8.270 0.621 0.000 0.464 76 V N -1.083 119.124 119.914 0.488 0.000 2.760 76 V HA 0.401 4.838 4.120 0.288 -0.145 0.309 76 V C -2.257 173.949 176.094 0.186 0.000 1.077 76 V CA -2.570 59.881 62.300 0.252 0.000 0.910 76 V CB 3.973 35.687 31.823 -0.182 0.000 1.008 76 V HN 0.484 8.953 8.190 0.465 0.000 0.424 77 R N 8.059 128.513 120.500 -0.077 0.000 2.288 77 R HA 0.431 4.584 4.340 -0.310 0.000 0.326 77 R C -2.025 174.329 176.300 0.090 0.000 0.959 77 R CA -1.428 54.489 56.100 -0.304 0.000 0.834 77 R CB 2.171 31.856 30.300 -1.026 0.000 1.157 77 R HN 0.109 8.274 8.270 0.004 0.107 0.470 78 V N 7.504 127.450 119.914 0.054 0.000 2.350 78 V HA 0.668 4.850 4.120 -0.246 -0.210 0.276 78 V C -0.903 175.039 176.094 -0.254 0.000 1.028 78 V CA -2.205 60.048 62.300 -0.078 0.000 0.860 78 V CB 2.009 33.894 31.823 0.103 0.000 0.990 78 V HN 0.028 8.238 8.190 0.032 0.000 0.453 79 R N 7.296 127.388 120.500 -0.680 0.000 2.583 79 R HA 0.563 4.536 4.340 -0.610 0.000 0.212 79 R C -1.058 174.829 176.300 -0.688 0.000 1.350 79 R CA -1.068 54.489 56.100 -0.905 0.000 0.985 79 R CB 1.649 30.789 30.300 -1.934 0.000 2.068 79 R HN 0.121 7.893 8.270 -0.829 0.000 0.516 80 T N -3.606 110.364 114.554 -0.973 0.000 3.542 80 T HA 0.376 4.069 4.350 -1.094 0.000 0.276 80 T C -0.426 173.201 174.700 -1.788 0.000 1.412 80 T CA -1.196 60.231 62.100 -1.123 0.000 1.664 80 T CB 0.529 68.983 68.868 -0.690 0.000 0.863 80 T HN 0.279 7.860 8.240 -1.098 0.000 0.661 81 S N 3.192 118.088 115.700 -1.340 0.000 3.944 81 S HA -0.083 3.721 4.470 -1.111 0.000 0.215 81 S C 0.375 174.606 174.600 -0.616 0.000 1.220 81 S CA 0.171 57.809 58.200 -0.937 0.000 0.950 81 S CB -1.108 61.795 63.200 -0.495 0.000 1.615 81 S HN 0.158 7.807 8.310 -1.102 0.000 0.466 82 R N 4.152 124.308 120.500 -0.572 0.000 2.449 82 R HA -0.041 4.140 4.340 -0.264 0.000 0.262 82 R C 0.522 176.784 176.300 -0.063 0.000 1.006 82 R CA 0.947 56.893 56.100 -0.257 0.000 1.104 82 R CB 0.172 30.332 30.300 -0.233 0.000 1.206 82 R HN 0.289 7.966 8.270 -0.926 0.037 0.538 83 T N -2.896 111.654 114.554 -0.007 0.000 12.892 83 T HA -0.410 3.951 4.350 0.018 0.000 0.418 83 T C 0.920 175.652 174.700 0.053 0.000 1.450 83 T CA 2.475 64.587 62.100 0.020 0.000 2.382 83 T CB -1.785 67.068 68.868 -0.024 0.000 2.816 83 T HN -0.056 8.055 8.240 -0.039 0.106 0.702 84 G N 2.992 111.816 108.800 0.040 0.000 3.707 84 G HA2 0.057 4.010 3.960 -0.012 0.000 0.286 84 G HA3 0.057 4.013 3.960 -0.007 0.000 0.286 84 G C -1.154 173.758 174.900 0.021 0.000 1.112 84 G CA -0.359 44.748 45.100 0.010 0.000 0.861 84 G HN 0.064 8.290 8.290 0.023 0.077 0.534 85 Y N -1.697 118.529 120.300 -0.122 0.000 2.326 85 Y HA 0.099 4.573 4.550 -0.127 0.000 0.324 85 Y C -0.786 175.049 175.900 -0.109 0.000 1.291 85 Y CA -3.106 54.913 58.100 -0.135 0.000 1.348 85 Y CB 0.492 38.840 38.460 -0.188 0.000 1.294 85 Y HN -0.771 7.619 8.280 0.316 0.080 0.525 86 N N 2.004 120.446 118.700 -0.429 0.000 2.027 86 N HA -0.180 4.353 4.740 -0.344 0.000 0.185 86 N C -0.487 174.502 175.510 -0.867 0.000 1.101 86 N CA 0.951 53.719 53.050 -0.470 0.000 0.903 86 N CB 0.175 38.536 38.487 -0.210 0.000 1.041 86 N HN 0.092 8.392 8.380 -0.134 0.000 0.430 87 G N -2.097 106.324 108.800 -0.631 0.000 4.890 87 G HA2 0.064 3.554 3.960 -0.784 0.000 0.225 87 G HA3 0.064 3.852 3.960 -0.287 0.000 0.225 87 G C -1.523 173.391 174.900 0.023 0.000 2.100 87 G CA -0.574 44.266 45.100 -0.433 0.000 0.773 87 G HN -0.153 7.939 8.290 -0.330 0.000 0.279 88 I N -3.928 116.710 120.570 0.113 0.000 3.640 88 I HA 0.442 4.754 4.170 0.236 0.000 0.288 88 I C -2.245 173.957 176.117 0.142 0.000 1.248 88 I CA -2.196 59.215 61.300 0.184 0.000 0.911 88 I CB 0.942 39.008 38.000 0.110 0.000 1.533 88 I HN -0.193 8.103 8.210 0.143 0.000 0.686 89 W N -3.181 118.111 121.300 -0.013 0.000 2.940 89 W HA 0.162 4.772 4.660 -0.083 0.000 0.394 89 W C -0.911 175.549 176.519 -0.099 0.000 1.155 89 W CA -0.493 56.800 57.345 -0.088 0.000 1.165 89 W CB 2.541 31.903 29.460 -0.165 0.000 1.492 89 W HN -0.304 8.024 8.180 0.247 0.000 0.593 90 S N -1.342 114.442 115.700 0.140 0.000 2.646 90 S HA 0.008 4.509 4.470 0.051 0.000 0.273 90 S C 0.352 174.962 174.600 0.016 0.000 1.168 90 S CA -0.679 57.549 58.200 0.047 0.000 1.013 90 S CB 1.722 64.936 63.200 0.022 0.000 1.098 90 S HN 0.079 8.521 8.310 0.219 0.000 0.544 91 E N -0.398 119.829 120.200 0.045 0.000 2.423 91 E HA 0.054 4.452 4.350 0.081 0.000 0.198 91 E C -1.355 175.368 176.600 0.205 0.000 1.038 91 E CA -0.364 56.092 56.400 0.093 0.000 1.011 91 E CB -0.516 29.243 29.700 0.098 0.000 1.118 91 E HN 0.206 8.602 8.360 0.059 0.000 0.451 92 W N -2.500 118.829 121.300 0.049 0.000 3.079 92 W HA -0.432 4.251 4.660 0.038 0.000 0.453 92 W C -0.672 175.868 176.519 0.034 0.000 1.859 92 W CA 0.290 57.644 57.345 0.015 0.000 0.459 92 W CB -0.819 28.596 29.460 -0.076 0.000 2.859 92 W HN -0.728 7.303 8.180 -0.096 0.091 0.416 93 S N 1.466 117.396 115.700 0.384 0.000 2.560 93 S HA -0.038 4.557 4.470 0.208 0.000 0.284 93 S C -0.138 174.617 174.600 0.258 0.000 1.327 93 S CA 0.198 58.560 58.200 0.270 0.000 1.055 93 S CB 1.582 64.932 63.200 0.251 0.000 0.868 93 S HN 0.362 8.825 8.310 0.439 0.110 0.506 94 E N 6.263 126.586 120.200 0.203 0.000 2.729 94 E HA -0.298 4.160 4.350 0.179 0.000 0.246 94 E C -0.411 176.338 176.600 0.249 0.000 0.984 94 E CA 0.686 57.204 56.400 0.196 0.000 0.951 94 E CB 0.602 30.399 29.700 0.163 0.000 0.914 94 E HN 0.383 8.850 8.360 0.178 0.000 0.509 95 A N 6.143 129.135 122.820 0.287 0.000 2.561 95 A HA -0.062 4.729 4.320 0.458 -0.196 0.234 95 A C -0.308 177.523 177.584 0.412 0.000 1.055 95 A CA 0.908 53.214 52.037 0.448 0.000 0.756 95 A CB 0.604 19.997 19.000 0.654 0.000 0.986 95 A HN 0.222 8.512 8.150 0.232 0.000 0.505 96 R N 1.858 122.602 120.500 0.406 0.000 2.532 96 R HA 0.335 4.740 4.340 0.109 0.000 0.297 96 R C -1.631 174.695 176.300 0.043 0.000 0.984 96 R CA -1.830 54.397 56.100 0.212 0.000 0.884 96 R CB 3.411 33.858 30.300 0.245 0.000 1.182 96 R HN 0.376 8.961 8.270 0.526 0.000 0.442 97 S N 4.153 119.569 115.700 -0.474 0.000 2.437 97 S HA 0.752 4.901 4.470 -0.984 -0.269 0.305 97 S C -0.777 173.603 174.600 -0.368 0.000 1.109 97 S CA -1.065 56.538 58.200 -0.994 0.000 1.099 97 S CB 1.418 63.208 63.200 -2.350 0.000 1.004 97 S HN 0.274 8.322 8.310 -0.437 0.000 0.475 98 W N 3.470 124.526 121.300 -0.406 0.000 2.915 98 W HA 0.349 4.861 4.660 -0.248 0.000 0.337 98 W C -2.415 173.937 176.519 -0.278 0.000 1.102 98 W CA -1.439 55.729 57.345 -0.295 0.000 1.224 98 W CB 2.087 31.374 29.460 -0.289 0.000 1.416 98 W HN 0.261 7.977 8.180 -0.773 0.000 0.503 99 D N 1.396 121.745 120.400 -0.086 0.000 2.302 99 D HA 0.045 4.563 4.640 -0.202 0.000 0.248 99 D C 0.462 176.747 176.300 -0.025 0.000 1.094 99 D CA -0.319 53.621 54.000 -0.099 0.000 0.897 99 D CB 2.674 43.471 40.800 -0.005 0.000 1.200 99 D HN 0.234 8.629 8.370 0.042 0.000 0.429 100 T N 2.541 117.082 114.554 -0.022 0.000 3.186 100 T HA 0.136 4.647 4.350 0.268 0.000 0.257 100 T C 0.055 174.890 174.700 0.226 0.000 1.029 100 T CA -0.923 61.270 62.100 0.154 0.000 0.916 100 T CB -0.079 68.857 68.868 0.113 0.000 1.041 100 T HN -0.034 8.173 8.240 -0.055 0.000 0.562 101 E N 0.308 120.603 120.200 0.158 0.000 4.365 101 E HA -0.528 3.970 4.350 0.084 -0.097 0.209 101 E C -1.245 175.411 176.600 0.093 0.000 1.515 101 E CA 1.537 58.008 56.400 0.118 0.000 2.510 101 E CB -1.171 28.608 29.700 0.131 0.000 2.124 101 E HN -0.305 8.246 8.360 0.126 -0.116 0.439 102 S N 0.000 115.743 115.700 0.071 0.000 2.498 102 S HA 0.000 4.508 4.470 0.063 0.000 0.327 102 S CA 0.000 58.233 58.200 0.056 0.000 1.107 102 S CB 0.000 63.224 63.200 0.039 0.000 0.593 102 S HN 0.000 8.350 8.310 0.066 0.000 0.517