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 1pnc_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 -0.319 0.000 1.063 1 I CA 0.000 61.152 61.300 -0.247 0.000 1.566 1 I CB 0.000 37.810 38.000 -0.317 0.000 1.214 2 D N 8.553 128.787 120.400 -0.277 0.000 2.198 2 D HA 0.626 5.277 4.640 -0.253 -0.164 0.245 2 D C -0.657 175.468 176.300 -0.292 0.000 1.079 2 D CA -0.618 53.233 54.000 -0.247 0.000 0.854 2 D CB 1.212 41.925 40.800 -0.146 0.000 1.148 2 D HN 0.027 8.256 8.370 -0.234 0.000 0.456 3 V N 3.088 122.830 119.914 -0.287 0.000 2.483 3 V HA 0.222 4.416 4.120 -0.153 -0.166 0.297 3 V C -1.310 174.810 176.094 0.043 0.000 1.027 3 V CA -1.862 60.339 62.300 -0.165 0.000 0.855 3 V CB 2.223 33.877 31.823 -0.281 0.000 0.995 3 V HN 0.859 8.877 8.190 -0.287 0.000 0.424 4 L N 6.215 127.478 121.223 0.067 0.000 2.349 4 L HA 0.232 4.745 4.340 0.065 -0.134 0.275 4 L C -0.447 176.458 176.870 0.059 0.000 1.115 4 L CA -0.491 54.390 54.840 0.068 0.000 0.820 4 L CB 0.675 42.758 42.059 0.040 0.000 1.135 4 L HN 0.493 8.752 8.230 0.048 0.000 0.445 5 L N 1.928 123.145 121.223 -0.010 0.000 2.287 5 L HA 0.166 4.208 4.340 -0.496 0.000 0.280 5 L C -0.781 175.906 176.870 -0.304 0.000 1.055 5 L CA -0.856 53.793 54.840 -0.318 0.000 0.863 5 L CB -0.936 40.985 42.059 -0.230 0.000 1.245 5 L HN 0.166 8.423 8.230 0.044 0.000 0.432 6 G N 2.751 111.356 108.800 -0.325 0.000 2.907 6 G HA2 -0.308 3.768 3.960 -0.140 0.000 0.686 6 G HA3 -0.308 3.930 3.960 0.038 -0.255 0.686 6 G C -1.701 173.188 174.900 -0.019 0.000 1.115 6 G CA -0.735 44.303 45.100 -0.104 0.000 0.760 6 G HN 0.267 8.333 8.290 -0.373 0.000 0.620 7 A N 2.277 125.089 122.820 -0.014 0.000 2.272 7 A HA 0.239 4.569 4.320 0.016 0.000 0.275 7 A C 0.594 178.190 177.584 0.020 0.000 1.096 7 A CA -1.468 50.574 52.037 0.010 0.000 0.822 7 A CB 1.588 20.593 19.000 0.009 0.000 1.088 7 A HN 0.291 8.424 8.150 -0.029 0.000 0.495 8 D N -1.466 118.947 120.400 0.022 0.000 2.350 8 D HA -0.197 4.463 4.640 0.033 0.000 0.216 8 D C -0.083 176.226 176.300 0.015 0.000 0.968 8 D CA 2.250 56.264 54.000 0.024 0.000 0.894 8 D CB -0.338 40.475 40.800 0.021 0.000 0.909 8 D HN 0.328 8.711 8.370 0.022 0.000 0.520 9 D N -5.190 115.214 120.400 0.008 0.000 2.363 9 D HA -0.029 4.611 4.640 0.001 0.000 0.214 9 D C 0.312 176.606 176.300 -0.010 0.000 1.093 9 D CA -0.722 53.279 54.000 0.000 0.000 0.837 9 D CB -0.786 40.014 40.800 0.000 0.000 0.948 9 D HN -0.189 8.122 8.370 0.008 0.063 0.507 10 G N 0.075 108.868 108.800 -0.012 0.000 2.176 10 G HA2 -0.445 3.496 3.960 -0.032 0.000 0.253 10 G HA3 -0.445 3.491 3.960 -0.041 0.000 0.253 10 G C 0.145 175.019 174.900 -0.044 0.000 0.979 10 G CA 0.119 45.200 45.100 -0.032 0.000 0.641 10 G HN -0.255 7.850 8.290 -0.001 0.185 0.530 11 S N 1.746 117.426 115.700 -0.033 0.000 2.558 11 S HA -0.146 4.299 4.470 -0.042 0.000 0.288 11 S C -0.092 174.470 174.600 -0.064 0.000 1.318 11 S CA 2.140 60.317 58.200 -0.039 0.000 1.056 11 S CB 0.907 64.097 63.200 -0.017 0.000 0.853 11 S HN -0.373 8.158 8.310 -0.020 -0.233 0.505 12 L N 5.756 126.926 121.223 -0.088 0.000 2.375 12 L HA -0.006 4.241 4.340 -0.156 0.000 0.276 12 L C -1.766 175.045 176.870 -0.099 0.000 1.162 12 L CA -0.277 54.479 54.840 -0.140 0.000 0.991 12 L CB -2.231 39.697 42.059 -0.219 0.000 1.315 12 L HN 0.549 8.733 8.230 -0.076 0.000 0.431 13 A N 1.074 123.814 122.820 -0.132 0.000 2.609 13 A HA 0.369 4.688 4.320 -0.002 0.000 0.291 13 A C -2.371 175.140 177.584 -0.121 0.000 1.096 13 A CA -1.019 50.982 52.037 -0.060 0.000 0.684 13 A CB 3.342 22.364 19.000 0.037 0.000 1.282 13 A HN -0.506 7.547 8.150 -0.162 0.000 0.412 14 F N -0.830 119.179 119.950 0.098 0.000 2.404 14 F HA 0.590 5.407 4.527 0.161 -0.193 0.345 14 F C -0.491 175.402 175.800 0.154 0.000 1.110 14 F CA -0.040 58.071 58.000 0.185 0.000 1.130 14 F CB 1.670 40.904 39.000 0.390 0.000 1.129 14 F HN 0.391 8.927 8.300 0.393 0.000 0.500 15 V N 2.856 122.938 119.914 0.281 0.000 2.380 15 V HA 0.390 4.615 4.120 0.175 0.000 0.286 15 V C -1.917 174.232 176.094 0.093 0.000 1.015 15 V CA -4.332 58.066 62.300 0.163 0.000 0.834 15 V CB 1.568 33.443 31.823 0.085 0.000 1.009 15 V HN 0.338 8.688 8.190 0.268 0.000 0.428 16 P HA 0.275 4.794 4.420 0.165 0.000 0.276 16 P C -1.052 176.487 177.300 0.398 0.000 1.252 16 P CA -0.545 62.665 63.100 0.183 0.000 0.802 16 P CB 0.651 32.437 31.700 0.143 0.000 1.035 17 S N -2.745 113.188 115.700 0.389 0.000 2.497 17 S HA -0.055 4.731 4.470 0.527 0.000 0.221 17 S C -0.208 174.564 174.600 0.287 0.000 1.037 17 S CA 1.633 60.066 58.200 0.388 0.000 0.920 17 S CB 0.978 64.323 63.200 0.241 0.000 0.800 17 S HN 0.142 8.626 8.310 0.289 0.000 0.505 18 E N 1.242 121.613 120.200 0.286 0.000 2.199 18 E HA 0.895 5.441 4.350 -0.063 -0.234 0.265 18 E C -0.716 176.050 176.600 0.276 0.000 0.882 18 E CA -1.160 55.306 56.400 0.110 0.000 0.759 18 E CB 2.733 32.460 29.700 0.045 0.000 1.148 18 E HN -0.493 8.052 8.360 0.309 0.000 0.412 19 F N 1.022 121.031 119.950 0.099 0.000 2.741 19 F HA 0.350 4.913 4.527 0.060 0.000 0.311 19 F C -2.330 173.518 175.800 0.080 0.000 1.149 19 F CA -1.696 56.350 58.000 0.076 0.000 0.930 19 F CB 1.885 40.923 39.000 0.062 0.000 1.312 19 F HN 0.033 8.053 8.300 -0.466 0.000 0.450 20 S N 1.846 117.673 115.700 0.211 0.000 2.503 20 S HA 0.912 5.638 4.470 0.060 -0.220 0.301 20 S C -1.078 173.628 174.600 0.178 0.000 1.087 20 S CA -0.750 57.523 58.200 0.120 0.000 1.042 20 S CB 2.037 65.287 63.200 0.083 0.000 1.043 20 S HN 0.057 8.532 8.310 0.274 0.000 0.489 21 I N -2.150 118.495 120.570 0.125 0.000 3.264 21 I HA 0.577 4.893 4.170 0.094 -0.089 0.315 21 I C -2.217 173.931 176.117 0.051 0.000 1.154 21 I CA -2.169 59.190 61.300 0.098 0.000 0.962 21 I CB 4.005 42.069 38.000 0.108 0.000 1.265 21 I HN 0.825 9.088 8.210 0.088 0.000 0.463 22 S N 0.127 115.846 115.700 0.031 0.000 2.638 22 S HA 0.784 5.427 4.470 0.025 -0.158 0.298 22 S C -1.903 172.700 174.600 0.005 0.000 1.111 22 S CA -2.529 55.682 58.200 0.019 0.000 1.027 22 S CB 0.486 63.694 63.200 0.014 0.000 1.064 22 S HN -0.205 8.376 8.310 0.026 -0.256 0.525 23 P HA -0.290 4.291 4.420 -0.011 -0.168 0.264 23 P C 0.643 177.934 177.300 -0.016 0.000 1.193 23 P CA 0.875 63.972 63.100 -0.005 0.000 0.763 23 P CB -0.081 31.623 31.700 0.007 0.000 0.810 24 G N 5.009 113.791 108.800 -0.030 0.000 2.225 24 G HA2 -0.506 3.430 3.960 -0.041 0.000 0.254 24 G HA3 -0.506 3.437 3.960 -0.028 0.000 0.254 24 G C -0.602 174.273 174.900 -0.041 0.000 0.988 24 G CA -0.286 44.793 45.100 -0.035 0.000 0.625 24 G HN 0.399 8.666 8.290 -0.038 0.000 0.527 25 E N 2.356 122.534 120.200 -0.037 0.000 2.366 25 E HA -0.068 4.258 4.350 -0.040 0.000 0.266 25 E C -0.401 176.165 176.600 -0.057 0.000 1.015 25 E CA -0.302 56.074 56.400 -0.039 0.000 0.906 25 E CB 0.773 30.460 29.700 -0.021 0.000 0.979 25 E HN -0.552 7.706 8.360 -0.030 0.084 0.443 26 K N 4.017 124.374 120.400 -0.071 0.000 2.350 26 K HA -0.093 4.168 4.320 -0.097 0.000 0.279 26 K C -0.639 175.884 176.600 -0.129 0.000 1.027 26 K CA 0.157 56.386 56.287 -0.096 0.000 0.969 26 K CB 0.380 32.821 32.500 -0.099 0.000 0.954 26 K HN 0.093 8.304 8.250 -0.065 0.000 0.474 27 I N 3.913 124.389 120.570 -0.158 0.000 2.389 27 I HA 0.228 4.380 4.170 -0.326 -0.178 0.288 27 I C -1.406 174.515 176.117 -0.327 0.000 0.999 27 I CA -1.037 60.087 61.300 -0.294 0.000 1.129 27 I CB 2.401 40.216 38.000 -0.309 0.000 1.288 27 I HN 0.129 8.257 8.210 -0.137 0.000 0.444 28 V N 6.986 126.685 119.914 -0.359 0.000 2.326 28 V HA 0.306 4.468 4.120 -0.133 -0.122 0.281 28 V C -1.272 174.684 176.094 -0.230 0.000 1.015 28 V CA -1.798 60.377 62.300 -0.210 0.000 0.823 28 V CB 0.467 32.213 31.823 -0.127 0.000 1.009 28 V HN 0.834 8.787 8.190 -0.394 0.000 0.436 29 F N 8.510 128.490 119.950 0.051 0.000 2.421 29 F HA 0.370 5.142 4.527 0.098 -0.187 0.358 29 F C -1.011 174.844 175.800 0.091 0.000 1.115 29 F CA -0.501 57.567 58.000 0.113 0.000 1.160 29 F CB 0.906 40.037 39.000 0.218 0.000 1.123 29 F HN 0.950 9.399 8.300 0.249 0.000 0.508 30 K N 4.175 124.693 120.400 0.197 0.000 2.376 30 K HA 0.484 5.020 4.320 0.119 -0.145 0.257 30 K C -0.802 175.865 176.600 0.111 0.000 0.939 30 K CA -1.937 54.421 56.287 0.118 0.000 0.809 30 K CB 3.402 35.930 32.500 0.047 0.000 1.121 30 K HN 0.870 9.223 8.250 0.170 0.000 0.425 31 N N 6.588 125.344 118.700 0.094 0.000 2.411 31 N HA -0.231 4.652 4.740 0.239 0.000 0.261 31 N C -0.546 175.025 175.510 0.102 0.000 1.248 31 N CA 1.656 54.775 53.050 0.115 0.000 0.885 31 N CB 0.160 38.611 38.487 -0.061 0.000 1.062 31 N HN 0.428 8.854 8.380 0.075 0.000 0.471 32 N N 6.498 125.350 118.700 0.253 0.000 2.782 32 N HA 0.224 5.059 4.740 0.159 0.000 0.244 32 N C -1.779 173.969 175.510 0.396 0.000 1.029 32 N CA 0.733 53.921 53.050 0.230 0.000 0.999 32 N CB 2.989 41.551 38.487 0.126 0.000 1.634 32 N HN 0.317 8.901 8.380 0.340 0.000 0.478 33 A N -3.877 119.181 122.820 0.396 0.000 2.549 33 A HA 0.376 4.799 4.320 0.172 0.000 0.297 33 A C -0.983 176.663 177.584 0.104 0.000 1.061 33 A CA -0.572 51.586 52.037 0.203 0.000 0.690 33 A CB 1.440 20.489 19.000 0.082 0.000 1.287 33 A HN -0.336 8.037 8.150 0.371 0.000 0.402 34 G N 0.202 108.799 108.800 -0.339 0.000 2.153 34 G HA2 -0.326 3.371 3.960 -0.438 0.000 0.252 34 G HA3 -0.326 3.499 3.960 -0.224 0.000 0.252 34 G C -1.395 173.134 174.900 -0.620 0.000 0.994 34 G CA 0.572 45.439 45.100 -0.388 0.000 0.698 34 G HN 0.439 8.415 8.290 -0.523 0.000 0.521 35 F N -2.446 117.293 119.950 -0.351 0.000 2.485 35 F HA 0.112 4.043 4.527 -0.994 0.000 0.327 35 F C -1.355 174.295 175.800 -0.250 0.000 1.203 35 F CA -3.394 54.313 58.000 -0.489 0.000 1.295 35 F CB -0.943 37.986 39.000 -0.119 0.000 1.191 35 F HN -0.685 6.922 8.300 -1.081 0.045 0.588 36 P HA 0.201 4.906 4.420 0.156 -0.192 0.272 36 P C -1.812 175.403 177.300 -0.141 0.000 1.223 36 P CA -0.085 63.037 63.100 0.037 0.000 0.784 36 P CB 1.076 32.797 31.700 0.036 0.000 0.923 37 H N -1.094 118.063 119.070 0.144 0.000 2.977 37 H HA 0.445 5.042 4.556 0.069 0.000 0.350 37 H C -1.325 173.998 175.328 -0.009 0.000 1.238 37 H CA -1.102 54.993 56.048 0.078 0.000 1.124 37 H CB 5.326 35.136 29.762 0.081 0.000 1.866 37 H HN -0.029 8.347 8.280 0.161 0.000 0.550 38 N N -2.005 116.748 118.700 0.089 0.000 2.853 38 N HA 0.265 4.942 4.740 -0.105 0.000 0.258 38 N C -1.865 173.561 175.510 -0.140 0.000 1.444 38 N CA -1.219 51.780 53.050 -0.085 0.000 0.837 38 N CB 3.057 41.458 38.487 -0.144 0.000 1.489 38 N HN -0.094 8.362 8.380 0.128 0.000 0.529 39 I N -2.527 117.821 120.570 -0.371 0.000 2.497 39 I HA 0.171 4.293 4.170 -0.303 -0.134 0.284 39 I C -1.614 174.126 176.117 -0.628 0.000 1.060 39 I CA -0.241 60.737 61.300 -0.537 0.000 1.071 39 I CB 2.688 40.090 38.000 -0.996 0.000 1.216 39 I HN -0.261 7.658 8.210 -0.485 0.000 0.442 40 V N 6.366 125.888 119.914 -0.653 0.000 2.444 40 V HA 0.774 4.648 4.120 -0.410 0.000 0.294 40 V C -0.869 174.842 176.094 -0.638 0.000 1.022 40 V CA -2.543 59.374 62.300 -0.637 0.000 0.850 40 V CB 2.449 33.787 31.823 -0.810 0.000 0.992 40 V HN 0.891 8.690 8.190 -0.652 0.000 0.426 41 F N 6.657 126.502 119.950 -0.174 0.000 2.410 41 F HA 0.059 4.788 4.527 0.110 -0.136 0.348 41 F C 0.181 176.025 175.800 0.073 0.000 1.106 41 F CA 0.403 58.424 58.000 0.035 0.000 1.163 41 F CB 1.333 40.412 39.000 0.133 0.000 1.129 41 F HN 0.282 8.638 8.300 0.094 0.000 0.516 42 D N 3.209 123.810 120.400 0.336 0.000 2.346 42 D HA -0.033 4.827 4.640 0.366 0.000 0.260 42 D C 1.138 177.571 176.300 0.222 0.000 1.252 42 D CA -0.534 53.659 54.000 0.323 0.000 0.895 42 D CB 0.568 41.548 40.800 0.300 0.000 1.097 42 D HN 0.061 8.642 8.370 0.351 0.000 0.489 43 E N 6.490 126.794 120.200 0.175 0.000 2.331 43 E HA -0.278 4.141 4.350 0.114 0.000 0.199 43 E C 0.322 176.963 176.600 0.068 0.000 1.008 43 E CA 2.151 58.618 56.400 0.111 0.000 0.843 43 E CB -0.415 29.340 29.700 0.090 0.000 0.761 43 E HN 0.460 8.930 8.360 0.183 0.000 0.507 44 D N -1.686 118.755 120.400 0.069 0.000 2.349 44 D HA 0.181 4.834 4.640 0.022 0.000 0.214 44 D C 0.125 176.440 176.300 0.024 0.000 1.063 44 D CA 1.121 55.142 54.000 0.035 0.000 0.847 44 D CB 0.953 41.770 40.800 0.029 0.000 0.933 44 D HN -0.187 8.500 8.370 0.092 -0.262 0.513 45 S N -0.660 115.068 115.700 0.047 0.000 2.740 45 S HA 0.246 4.718 4.470 0.003 0.000 0.244 45 S C -2.193 172.416 174.600 0.015 0.000 1.101 45 S CA -0.251 57.968 58.200 0.032 0.000 1.123 45 S CB 0.736 63.970 63.200 0.057 0.000 1.012 45 S HN 0.028 8.201 8.310 0.081 0.185 0.491 46 I N -4.326 116.203 120.570 -0.068 0.000 3.074 46 I HA 0.955 5.082 4.170 -0.415 -0.206 0.310 46 I C -2.687 173.241 176.117 -0.315 0.000 1.153 46 I CA -3.914 57.212 61.300 -0.290 0.000 0.993 46 I CB 2.353 40.220 38.000 -0.221 0.000 1.237 46 I HN -0.875 7.302 8.210 -0.056 0.000 0.443 47 P HA -0.037 4.249 4.420 -0.224 0.000 0.258 47 P C 0.113 177.313 177.300 -0.167 0.000 1.172 47 P CA 0.365 63.294 63.100 -0.286 0.000 0.762 47 P CB 0.188 31.695 31.700 -0.321 0.000 0.764 48 S N 3.785 119.423 115.700 -0.104 0.000 2.407 48 S HA -0.298 4.138 4.470 -0.056 0.000 0.235 48 S C 1.264 175.838 174.600 -0.044 0.000 1.036 48 S CA 2.617 60.780 58.200 -0.061 0.000 1.013 48 S CB 0.053 63.227 63.200 -0.043 0.000 0.820 48 S HN 0.321 8.572 8.310 -0.099 0.000 0.476 49 G N -1.370 107.404 108.800 -0.043 0.000 2.939 49 G HA2 0.038 3.986 3.960 -0.019 0.000 0.210 49 G HA3 0.038 3.985 3.960 -0.021 0.000 0.210 49 G C -0.279 174.609 174.900 -0.021 0.000 1.160 49 G CA -0.631 44.454 45.100 -0.025 0.000 0.770 49 G HN -0.350 7.871 8.290 -0.054 0.036 0.543 50 V N 2.032 121.924 119.914 -0.036 0.000 2.637 50 V HA -0.137 3.981 4.120 -0.004 0.000 0.296 50 V C -0.379 175.713 176.094 -0.004 0.000 1.046 50 V CA 0.409 62.697 62.300 -0.019 0.000 1.066 50 V CB 0.500 32.303 31.823 -0.033 0.000 0.968 50 V HN -0.528 7.465 8.190 -0.061 0.161 0.483 51 D N 4.782 125.189 120.400 0.010 0.000 2.393 51 D HA -0.024 4.629 4.640 0.021 0.000 0.232 51 D C 0.128 176.447 176.300 0.031 0.000 1.192 51 D CA -0.906 53.106 54.000 0.020 0.000 0.882 51 D CB 0.664 41.476 40.800 0.020 0.000 1.038 51 D HN 0.144 8.521 8.370 0.012 0.000 0.499 52 A N 7.493 130.341 122.820 0.046 0.000 2.024 52 A HA -0.331 4.028 4.320 0.066 0.000 0.220 52 A C 0.940 178.576 177.584 0.086 0.000 1.164 52 A CA 2.486 54.569 52.037 0.078 0.000 0.643 52 A CB -0.218 18.851 19.000 0.115 0.000 0.806 52 A HN 0.553 8.730 8.150 0.044 0.000 0.451 53 S N -4.020 111.720 115.700 0.067 0.000 2.447 53 S HA -0.218 4.298 4.470 0.076 0.000 0.233 53 S C 1.424 176.072 174.600 0.080 0.000 1.006 53 S CA 2.646 60.888 58.200 0.069 0.000 0.957 53 S CB -0.100 63.130 63.200 0.051 0.000 0.773 53 S HN -0.432 8.101 8.310 0.056 -0.189 0.507 54 K N -1.166 119.271 120.400 0.062 0.000 2.432 54 K HA -0.017 4.339 4.320 0.060 0.000 0.196 54 K C 0.401 177.045 176.600 0.073 0.000 1.038 54 K CA 1.456 57.777 56.287 0.056 0.000 0.986 54 K CB 0.721 33.237 32.500 0.027 0.000 0.782 54 K HN -0.410 7.733 8.250 0.049 0.137 0.485 55 I N -11.023 109.601 120.570 0.090 0.000 4.338 55 I HA 0.210 4.454 4.170 0.125 0.000 0.329 55 I C -0.852 175.508 176.117 0.404 0.000 1.378 55 I CA -0.851 60.518 61.300 0.116 0.000 1.170 55 I CB 1.868 39.745 38.000 -0.204 0.000 1.206 55 I HN -0.736 7.369 8.210 0.081 0.154 0.432 56 S N 0.506 116.415 115.700 0.349 0.000 2.600 56 S HA 0.148 4.790 4.470 0.287 0.000 0.300 56 S C -0.709 173.864 174.600 -0.046 0.000 1.087 56 S CA -0.883 57.459 58.200 0.236 0.000 0.965 56 S CB 2.147 65.481 63.200 0.223 0.000 1.089 56 S HN -0.637 7.814 8.310 0.235 0.000 0.496 57 M N 2.724 122.072 119.600 -0.420 0.000 2.291 57 M HA 0.156 4.459 4.480 -0.296 0.000 0.324 57 M C -0.036 176.147 176.300 -0.194 0.000 1.148 57 M CA 0.386 55.444 55.300 -0.402 0.000 1.104 57 M CB 2.105 34.352 32.600 -0.588 0.000 1.483 57 M HN -0.047 7.931 8.290 -0.519 0.000 0.467 58 S N 0.275 115.905 115.700 -0.117 0.000 2.624 58 S HA -0.053 4.388 4.470 -0.048 0.000 0.263 58 S C 0.441 174.992 174.600 -0.082 0.000 1.287 58 S CA -0.570 57.592 58.200 -0.064 0.000 0.990 58 S CB 1.283 64.466 63.200 -0.028 0.000 0.950 58 S HN 0.045 8.621 8.310 -0.108 -0.331 0.561 59 E N -1.602 118.575 120.200 -0.039 0.000 2.268 59 E HA -0.291 4.032 4.350 -0.044 0.000 0.195 59 E C 1.033 177.616 176.600 -0.027 0.000 0.995 59 E CA 2.223 58.611 56.400 -0.021 0.000 0.836 59 E CB -0.038 29.685 29.700 0.038 0.000 0.763 59 E HN 0.555 8.905 8.360 -0.016 0.000 0.491 60 E N -2.685 117.500 120.200 -0.026 0.000 2.250 60 E HA -0.069 4.269 4.350 -0.021 0.000 0.192 60 E C 0.723 177.305 176.600 -0.032 0.000 0.986 60 E CA 0.563 56.949 56.400 -0.023 0.000 0.849 60 E CB 0.082 29.775 29.700 -0.012 0.000 0.797 60 E HN -0.757 7.559 8.360 -0.022 0.031 0.482 61 D N 0.490 120.863 120.400 -0.045 0.000 2.443 61 D HA -0.106 4.515 4.640 -0.032 0.000 0.239 61 D C -2.052 174.213 176.300 -0.058 0.000 1.136 61 D CA 1.581 55.550 54.000 -0.051 0.000 0.879 61 D CB 0.462 41.215 40.800 -0.079 0.000 1.195 61 D HN -0.464 7.777 8.370 -0.052 0.098 0.443 62 L N -1.441 119.763 121.223 -0.032 0.000 2.434 62 L HA 0.309 4.754 4.340 -0.026 -0.120 0.260 62 L C -0.488 176.388 176.870 0.009 0.000 0.983 62 L CA -1.572 53.259 54.840 -0.016 0.000 0.820 62 L CB 3.902 45.956 42.059 -0.007 0.000 1.361 62 L HN -0.148 8.070 8.230 -0.020 0.000 0.410 63 L N 0.708 121.950 121.223 0.033 0.000 2.257 63 L HA 0.174 4.537 4.340 0.038 0.000 0.290 63 L C -0.945 175.953 176.870 0.047 0.000 1.044 63 L CA -0.425 54.445 54.840 0.049 0.000 0.810 63 L CB -0.009 42.100 42.059 0.084 0.000 1.193 63 L HN 0.717 8.973 8.230 0.043 0.000 0.425 64 N N 4.531 123.240 118.700 0.015 0.000 2.405 64 N HA 0.008 4.795 4.740 0.079 0.000 0.175 64 N C -0.644 174.826 175.510 -0.066 0.000 1.051 64 N CA 1.318 54.383 53.050 0.025 0.000 0.899 64 N CB 0.937 39.438 38.487 0.024 0.000 1.000 64 N HN 0.036 8.580 8.380 0.006 -0.160 0.451 65 A N -0.047 122.652 122.820 -0.202 0.000 2.356 65 A HA 0.327 4.404 4.320 -0.404 0.000 0.323 65 A C -1.689 175.474 177.584 -0.702 0.000 1.119 65 A CA -1.655 50.145 52.037 -0.396 0.000 0.790 65 A CB 2.278 21.166 19.000 -0.186 0.000 1.273 65 A HN -0.514 7.810 8.150 -0.143 -0.260 0.452 66 K N 2.756 122.583 120.400 -0.955 0.000 2.451 66 K HA -0.451 3.311 4.320 -0.930 0.000 0.280 66 K C 0.919 177.338 176.600 -0.302 0.000 1.020 66 K CA 1.694 57.533 56.287 -0.746 0.000 1.008 66 K CB -0.199 32.072 32.500 -0.382 0.000 0.917 66 K HN 0.468 8.223 8.250 -0.825 0.000 0.478 67 G N 5.723 114.411 108.800 -0.186 0.000 2.217 67 G HA2 -0.504 3.424 3.960 -0.053 0.000 0.246 67 G HA3 -0.504 3.408 3.960 -0.080 0.000 0.246 67 G C -0.761 174.101 174.900 -0.063 0.000 0.990 67 G CA -0.304 44.743 45.100 -0.087 0.000 0.627 67 G HN 0.700 8.773 8.290 -0.178 0.111 0.522 68 E N 1.617 121.763 120.200 -0.090 0.000 2.392 68 E HA 0.006 4.343 4.350 -0.022 0.000 0.264 68 E C -1.749 174.870 176.600 0.031 0.000 1.024 68 E CA 0.448 56.829 56.400 -0.032 0.000 0.903 68 E CB 1.341 31.015 29.700 -0.044 0.000 0.963 68 E HN -0.338 7.851 8.360 -0.159 0.076 0.432 69 T N -0.535 114.060 114.554 0.069 0.000 2.901 69 T HA 0.913 5.556 4.350 0.165 -0.193 0.293 69 T C -1.199 173.631 174.700 0.217 0.000 1.084 69 T CA -2.409 59.771 62.100 0.133 0.000 1.008 69 T CB 3.021 71.934 68.868 0.075 0.000 1.170 69 T HN -0.224 8.048 8.240 0.053 0.000 0.509 70 F N 2.403 122.431 119.950 0.129 0.000 2.499 70 F HA 0.306 4.893 4.527 0.101 0.000 0.333 70 F C -2.456 173.474 175.800 0.218 0.000 1.138 70 F CA -1.051 57.038 58.000 0.147 0.000 0.945 70 F CB 3.538 42.611 39.000 0.122 0.000 1.181 70 F HN 0.454 8.982 8.300 0.380 0.000 0.435 71 E N 9.759 129.680 120.200 -0.465 0.000 2.166 71 E HA 0.843 5.289 4.350 -0.201 -0.216 0.275 71 E C -1.929 174.320 176.600 -0.585 0.000 0.941 71 E CA -1.905 54.274 56.400 -0.368 0.000 0.784 71 E CB 2.991 32.558 29.700 -0.222 0.000 1.115 71 E HN 0.202 8.236 8.360 -0.544 0.000 0.399 72 V N 4.404 124.143 119.914 -0.292 0.000 2.969 72 V HA 0.322 4.301 4.120 -0.236 0.000 0.304 72 V C -3.105 172.932 176.094 -0.096 0.000 1.192 72 V CA -1.717 60.469 62.300 -0.189 0.000 0.962 72 V CB 4.041 35.840 31.823 -0.040 0.000 1.045 72 V HN 0.280 8.366 8.190 -0.172 0.000 0.428 73 A N 6.537 129.296 122.820 -0.103 0.000 2.330 73 A HA 0.480 4.897 4.320 -0.091 -0.152 0.327 73 A C -1.380 176.130 177.584 -0.123 0.000 1.155 73 A CA -1.547 50.433 52.037 -0.096 0.000 0.803 73 A CB 1.931 20.883 19.000 -0.080 0.000 1.208 73 A HN 0.171 8.256 8.150 -0.107 0.000 0.477 74 L N 2.318 123.443 121.223 -0.163 0.000 2.309 74 L HA 0.312 4.517 4.340 -0.226 0.000 0.282 74 L C 0.144 176.948 176.870 -0.112 0.000 1.036 74 L CA -0.356 54.339 54.840 -0.241 0.000 0.806 74 L CB 1.294 43.029 42.059 -0.540 0.000 1.220 74 L HN 0.479 8.624 8.230 -0.141 0.000 0.429 75 S N 2.470 118.144 115.700 -0.044 0.000 2.527 75 S HA -0.020 4.446 4.470 -0.007 0.000 0.225 75 S C 0.320 174.953 174.600 0.054 0.000 1.046 75 S CA 2.002 60.204 58.200 0.004 0.000 0.929 75 S CB 0.809 64.013 63.200 0.007 0.000 0.851 75 S HN 0.526 8.816 8.310 -0.033 0.000 0.565 76 N N 1.752 120.520 118.700 0.113 0.000 2.483 76 N HA -0.063 4.724 4.740 0.078 0.000 0.264 76 N C -0.471 175.157 175.510 0.197 0.000 1.197 76 N CA 0.423 53.550 53.050 0.129 0.000 0.927 76 N CB 0.830 39.377 38.487 0.100 0.000 1.065 76 N HN -0.244 8.210 8.380 0.123 0.000 0.461 77 K N 2.047 122.513 120.400 0.110 0.000 2.326 77 K HA -0.222 4.302 4.320 0.142 -0.119 0.275 77 K C 0.463 177.115 176.600 0.087 0.000 1.018 77 K CA 1.045 57.398 56.287 0.109 0.000 0.962 77 K CB 0.731 33.265 32.500 0.057 0.000 0.953 77 K HN 0.256 8.548 8.250 0.070 0.000 0.475 78 G N 2.748 111.617 108.800 0.115 0.000 2.347 78 G HA2 -0.192 3.783 3.960 0.025 0.000 0.341 78 G HA3 -0.192 3.738 3.960 -0.050 0.000 0.341 78 G C -2.658 172.309 174.900 0.112 0.000 1.287 78 G CA -0.566 44.557 45.100 0.039 0.000 0.984 78 G HN 0.240 8.619 8.290 0.147 0.000 0.526 79 E N 0.072 120.285 120.200 0.021 0.000 2.283 79 E HA 0.245 4.835 4.350 0.181 -0.131 0.278 79 E C -1.042 175.589 176.600 0.053 0.000 1.027 79 E CA -0.042 56.412 56.400 0.089 0.000 0.843 79 E CB 1.224 30.943 29.700 0.032 0.000 1.062 79 E HN 0.053 8.394 8.360 -0.033 0.000 0.401 80 Y N 4.028 124.387 120.300 0.098 0.000 2.326 80 Y HA 0.356 5.180 4.550 0.199 -0.155 0.329 80 Y C -0.818 175.250 175.900 0.280 0.000 0.973 80 Y CA -1.532 56.706 58.100 0.230 0.000 1.162 80 Y CB 1.877 40.529 38.460 0.320 0.000 1.147 80 Y HN 0.862 9.394 8.280 0.421 0.000 0.456 81 S N 3.659 119.560 115.700 0.335 0.000 2.508 81 S HA 0.683 5.262 4.470 -0.065 -0.148 0.284 81 S C -0.976 173.741 174.600 0.195 0.000 1.192 81 S CA 0.093 58.357 58.200 0.107 0.000 1.070 81 S CB 1.511 64.733 63.200 0.036 0.000 1.004 81 S HN 0.235 8.722 8.310 0.295 0.000 0.493 82 F N 0.234 120.126 119.950 -0.097 0.000 2.664 82 F HA 1.029 5.506 4.527 -0.310 -0.135 0.317 82 F C -2.647 173.063 175.800 -0.150 0.000 1.108 82 F CA -2.305 55.477 58.000 -0.363 0.000 0.957 82 F CB 3.344 41.722 39.000 -1.037 0.000 1.365 82 F HN 0.602 8.465 8.300 -0.728 0.000 0.475 83 Y N -6.272 114.035 120.300 0.013 0.000 2.689 83 Y HA 0.508 5.311 4.550 0.251 -0.102 0.333 83 Y C -2.797 173.272 175.900 0.282 0.000 1.208 83 Y CA -2.016 56.183 58.100 0.164 0.000 1.055 83 Y CB 1.587 40.084 38.460 0.062 0.000 1.304 83 Y HN 0.502 8.540 8.280 -0.404 0.000 0.455 84 C N 2.293 121.900 119.300 0.512 0.000 2.255 84 C HA 0.658 5.515 4.460 0.158 -0.302 0.326 84 C C 1.537 176.708 174.990 0.301 0.000 1.258 84 C CA -1.943 57.245 59.018 0.283 0.000 1.676 84 C CB -0.352 27.517 27.740 0.216 0.000 2.314 84 C HN 0.281 8.876 8.230 0.608 0.000 0.509 85 S N 10.244 126.059 115.700 0.191 0.000 2.369 85 S HA -0.192 4.569 4.470 0.486 0.000 0.225 85 S C -0.030 174.609 174.600 0.064 0.000 1.043 85 S CA 5.492 63.831 58.200 0.231 0.000 1.074 85 S CB -1.781 61.492 63.200 0.123 0.000 0.962 85 S HN 0.624 9.282 8.310 0.052 -0.317 0.433 86 P HA -0.075 4.245 4.420 -0.166 0.000 0.225 86 P C -0.115 176.994 177.300 -0.318 0.000 1.148 86 P CA 1.691 64.612 63.100 -0.298 0.000 0.779 86 P CB -0.212 31.186 31.700 -0.503 0.000 0.780 87 H N -3.911 115.221 119.070 0.102 0.000 2.662 87 H HA 0.379 4.971 4.556 0.060 0.000 0.268 87 H C 0.240 175.623 175.328 0.092 0.000 1.152 87 H CA -1.354 54.746 56.048 0.087 0.000 1.072 87 H CB 0.513 30.338 29.762 0.105 0.000 1.660 87 H HN -0.596 7.614 8.280 -0.039 0.047 0.584 88 Q N 2.682 122.592 119.800 0.183 0.000 2.030 88 Q HA -0.337 4.115 4.340 0.187 0.000 0.204 88 Q C 2.340 178.377 176.000 0.061 0.000 0.986 88 Q CA 3.834 59.710 55.803 0.122 0.000 0.843 88 Q CB -0.171 28.562 28.738 -0.008 0.000 0.904 88 Q HN -0.746 7.615 8.270 0.151 0.000 0.420 89 G N -0.789 108.035 108.800 0.039 0.000 2.442 89 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.219 89 G HA3 -0.282 3.688 3.960 0.016 0.000 0.219 89 G C 0.038 174.962 174.900 0.040 0.000 1.141 89 G CA 1.530 46.644 45.100 0.022 0.000 0.763 89 G HN 0.476 8.789 8.290 0.038 0.000 0.554 90 A N -0.960 121.904 122.820 0.073 0.000 2.121 90 A HA -0.070 4.276 4.320 0.044 0.000 0.218 90 A C 0.480 178.095 177.584 0.053 0.000 1.154 90 A CA 0.206 52.281 52.037 0.062 0.000 0.679 90 A CB -0.486 18.561 19.000 0.078 0.000 0.795 90 A HN -0.126 7.982 8.150 0.103 0.104 0.458 91 G N -3.174 105.669 108.800 0.071 0.000 2.143 91 G HA2 -0.200 3.793 3.960 0.056 0.000 0.175 91 G HA3 -0.200 3.791 3.960 0.052 0.000 0.175 91 G C -0.541 174.427 174.900 0.114 0.000 1.004 91 G CA -0.456 44.685 45.100 0.069 0.000 0.671 91 G HN -0.386 7.765 8.290 0.083 0.188 0.512 92 M N 3.969 123.663 119.600 0.157 0.000 2.974 92 M HA 0.152 4.755 4.480 0.205 0.000 0.301 92 M C -2.293 174.272 176.300 0.441 0.000 1.409 92 M CA 0.467 55.901 55.300 0.223 0.000 1.515 92 M CB -0.907 31.758 32.600 0.109 0.000 1.163 92 M HN -0.353 8.032 8.290 0.158 0.000 0.520 93 V N -1.369 118.773 119.914 0.381 0.000 3.160 93 V HA 0.977 5.329 4.120 0.198 -0.114 0.310 93 V C -1.907 174.094 176.094 -0.155 0.000 1.181 93 V CA -3.597 58.793 62.300 0.150 0.000 1.047 93 V CB 4.131 35.973 31.823 0.031 0.000 1.068 93 V HN -0.416 7.924 8.190 0.300 0.030 0.441 94 G N -1.593 106.685 108.800 -0.869 0.000 2.600 94 G HA2 0.508 4.174 3.960 -0.520 0.000 0.293 94 G HA3 0.508 3.769 3.960 -1.282 -0.071 0.293 94 G C -3.444 170.640 174.900 -1.360 0.000 1.408 94 G CA 0.227 44.658 45.100 -1.115 0.000 0.782 94 G HN 0.319 8.002 8.290 -1.011 0.000 0.482 95 K N 0.000 119.922 120.400 -0.796 0.000 2.565 95 K HA 0.748 5.032 4.320 -0.364 -0.181 0.251 95 K C -2.581 173.868 176.600 -0.250 0.000 0.956 95 K CA -0.434 55.624 56.287 -0.381 0.000 0.809 95 K CB 4.419 36.794 32.500 -0.207 0.000 1.267 95 K HN 0.349 8.271 8.250 -0.546 0.000 0.438 96 V N 7.426 127.314 119.914 -0.042 0.000 2.513 96 V HA 1.071 5.068 4.120 -0.614 -0.246 0.299 96 V C -2.045 174.054 176.094 0.007 0.000 1.035 96 V CA -3.679 58.441 62.300 -0.300 0.000 0.889 96 V CB 3.704 35.298 31.823 -0.380 0.000 0.988 96 V HN 0.832 9.152 8.190 0.217 0.000 0.440 97 T N 10.795 125.326 114.554 -0.039 0.000 2.779 97 T HA 0.363 4.971 4.350 0.151 -0.168 0.280 97 T C -1.275 173.470 174.700 0.075 0.000 0.987 97 T CA -0.318 61.825 62.100 0.071 0.000 0.966 97 T CB 1.356 70.247 68.868 0.040 0.000 0.933 97 T HN 0.363 8.529 8.240 -0.124 0.000 0.442 98 V N 8.272 128.267 119.914 0.134 0.000 2.350 98 V HA 0.588 4.960 4.120 0.061 -0.215 0.276 98 V C -1.026 175.121 176.094 0.088 0.000 1.028 98 V CA -1.442 60.917 62.300 0.099 0.000 0.860 98 V CB -0.452 31.444 31.823 0.121 0.000 0.990 98 V HN 0.580 8.900 8.190 0.218 0.000 0.453 99 N N 0.000 118.736 118.700 0.059 0.000 1.763 99 N HA 0.000 4.770 4.740 0.050 0.000 0.220 99 N CA 0.000 53.078 53.050 0.047 0.000 0.885 99 N CB 0.000 38.512 38.487 0.042 0.000 1.341 99 N HN 0.000 8.412 8.380 0.053 0.000 0.667