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 2hv4_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPKKY IPGTKMAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKATE 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 -5 T HA 0.000 4.394 4.350 0.073 0.000 0.228 -5 T C 0.000 174.743 174.700 0.072 0.000 1.109 -5 T CA 0.000 62.139 62.100 0.064 0.000 1.349 -5 T CB 0.000 68.904 68.868 0.060 0.000 0.612 -4 E N 5.497 125.753 120.200 0.093 0.000 2.640 -4 E HA 0.111 4.516 4.350 0.093 0.000 0.360 -4 E C -1.390 175.286 176.600 0.126 0.000 1.014 -4 E CA 0.561 57.014 56.400 0.088 0.000 0.757 -4 E CB 1.355 31.082 29.700 0.045 0.000 1.565 -4 E HN 0.701 9.128 8.360 0.112 0.000 0.381 -3 F N 7.522 127.478 119.950 0.010 0.000 2.624 -3 F HA -0.111 4.423 4.527 0.012 0.000 0.352 -3 F C -1.395 174.406 175.800 0.002 0.000 1.275 -3 F CA -1.941 56.064 58.000 0.008 0.000 1.220 -3 F CB -0.379 38.624 39.000 0.005 0.000 1.674 -3 F HN 0.554 9.015 8.300 0.268 0.000 0.683 -2 K N 7.903 128.156 120.400 -0.246 0.000 2.165 -2 K HA -0.151 4.003 4.320 -0.278 0.000 0.270 -2 K C -0.724 175.560 176.600 -0.527 0.000 1.091 -2 K CA -0.194 55.912 56.287 -0.302 0.000 1.019 -2 K CB -1.075 31.344 32.500 -0.135 0.000 1.101 -2 K HN -0.071 8.068 8.250 -0.069 0.070 0.397 2 S N 1.607 117.311 115.700 0.006 0.000 2.530 2 S HA 0.371 4.846 4.470 0.008 0.000 0.322 2 S C 0.205 174.837 174.600 0.053 0.000 1.085 2 S CA -1.823 56.388 58.200 0.017 0.000 1.096 2 S CB 1.338 64.542 63.200 0.008 0.000 0.988 2 S HN 0.297 9.043 8.310 0.017 -0.426 0.466 3 A N 9.919 132.782 122.820 0.072 0.000 2.139 3 A HA -0.237 4.287 4.320 0.197 -0.086 0.221 3 A C 0.911 178.586 177.584 0.151 0.000 1.159 3 A CA 2.663 54.785 52.037 0.142 0.000 0.662 3 A CB -0.183 18.883 19.000 0.109 0.000 0.796 3 A HN 0.937 9.115 8.150 0.048 0.000 0.463 4 K N -3.483 116.955 120.400 0.064 0.000 2.323 4 K HA -0.106 4.216 4.320 0.004 0.000 0.197 4 K C 1.800 178.385 176.600 -0.026 0.000 1.043 4 K CA 1.991 58.287 56.287 0.015 0.000 0.997 4 K CB 0.063 32.574 32.500 0.017 0.000 0.807 4 K HN -0.590 7.632 8.250 0.050 0.058 0.497 5 K N 0.921 121.317 120.400 -0.007 0.000 2.031 5 K HA -0.102 4.204 4.320 -0.023 0.000 0.205 5 K C 2.323 178.906 176.600 -0.028 0.000 1.049 5 K CA 3.413 59.692 56.287 -0.014 0.000 0.939 5 K CB 0.077 32.580 32.500 0.005 0.000 0.717 5 K HN -0.115 8.025 8.250 0.016 0.119 0.438 6 G N -2.535 106.268 108.800 0.006 0.000 2.442 6 G HA2 -0.268 3.723 3.960 0.051 0.000 0.219 6 G HA3 -0.268 3.909 3.960 0.159 -0.122 0.219 6 G C 0.641 175.359 174.900 -0.302 0.000 1.141 6 G CA 2.091 47.202 45.100 0.019 0.000 0.763 6 G HN 0.211 8.528 8.290 0.044 0.000 0.554 7 A N 1.989 124.457 122.820 -0.588 0.000 1.845 7 A HA -0.330 2.756 4.320 -2.057 0.000 0.215 7 A C 1.728 179.098 177.584 -0.357 0.000 1.195 7 A CA 3.184 54.651 52.037 -0.950 0.000 0.616 7 A CB -0.571 18.112 19.000 -0.528 0.000 0.832 7 A HN -0.484 7.500 8.150 -0.277 0.000 0.443 8 T N -1.536 112.912 114.554 -0.177 0.000 2.881 8 T HA -0.368 3.935 4.350 -0.079 0.000 0.270 8 T C 1.994 176.655 174.700 -0.065 0.000 1.068 8 T CA 3.513 65.559 62.100 -0.089 0.000 1.131 8 T CB -0.306 68.531 68.868 -0.053 0.000 0.871 8 T HN -0.476 7.672 8.240 -0.153 0.000 0.479 9 L N 1.334 122.524 121.223 -0.055 0.000 1.973 9 L HA -0.371 3.960 4.340 -0.015 0.000 0.208 9 L C 1.966 178.829 176.870 -0.012 0.000 1.073 9 L CA 3.101 57.931 54.840 -0.016 0.000 0.746 9 L CB -0.402 41.668 42.059 0.019 0.000 0.891 9 L HN -0.264 7.896 8.230 -0.077 0.023 0.433 10 F N 0.323 120.173 119.950 -0.166 0.000 2.111 10 F HA -0.461 4.014 4.527 -0.086 0.000 0.300 10 F C 1.684 177.418 175.800 -0.110 0.000 1.088 10 F CA 3.056 60.976 58.000 -0.134 0.000 1.243 10 F CB 0.008 38.907 39.000 -0.168 0.000 0.996 10 F HN 0.277 8.503 8.300 0.053 0.105 0.483 11 K N -3.516 116.812 120.400 -0.119 0.000 2.280 11 K HA -0.255 3.926 4.320 -0.232 0.000 0.202 11 K C 0.605 177.100 176.600 -0.175 0.000 1.047 11 K CA 2.476 58.670 56.287 -0.156 0.000 0.942 11 K CB 0.254 32.725 32.500 -0.048 0.000 0.739 11 K HN -0.142 8.081 8.250 -0.018 0.017 0.457 12 T N -3.163 111.302 114.554 -0.148 0.000 3.533 12 T HA 0.141 4.418 4.350 -0.123 0.000 0.275 12 T C -0.824 173.815 174.700 -0.101 0.000 1.000 12 T CA -0.485 61.549 62.100 -0.110 0.000 1.015 12 T CB 0.102 68.935 68.868 -0.059 0.000 1.153 12 T HN -0.200 7.806 8.240 -0.129 0.157 0.504 13 R N -0.837 119.551 120.500 -0.186 0.000 2.871 13 R HA 0.312 4.598 4.340 -0.090 0.000 0.176 13 R C -0.696 175.381 176.300 -0.372 0.000 0.830 13 R CA 0.347 56.325 56.100 -0.204 0.000 1.160 13 R CB 1.937 32.135 30.300 -0.170 0.000 1.614 13 R HN -0.185 7.830 8.270 -0.281 0.086 0.596 14 C N -3.730 115.279 119.300 -0.486 0.000 3.276 14 C HA 0.352 4.594 4.460 -0.363 0.000 0.512 14 C C 1.287 175.941 174.990 -0.561 0.000 1.376 14 C CA -0.071 58.653 59.018 -0.490 0.000 2.319 14 C CB 2.764 30.276 27.740 -0.381 0.000 3.330 14 C HN 0.047 7.934 8.230 -0.570 0.000 0.596 15 L N 2.414 123.116 121.223 -0.868 0.000 2.127 15 L HA -0.312 3.869 4.340 -0.541 -0.166 0.211 15 L C 0.679 177.399 176.870 -0.250 0.000 1.089 15 L CA 2.931 57.424 54.840 -0.578 0.000 0.757 15 L CB 0.260 42.026 42.059 -0.488 0.000 0.899 15 L HN -0.095 7.480 8.230 -1.093 0.000 0.434 16 Q N -5.061 114.605 119.800 -0.223 0.000 2.368 16 Q HA -0.210 4.066 4.340 -0.107 0.000 0.210 16 Q C 0.394 176.314 176.000 -0.133 0.000 0.982 16 Q CA 2.135 57.854 55.803 -0.139 0.000 0.884 16 Q CB -0.412 28.259 28.738 -0.112 0.000 0.933 16 Q HN 0.072 8.159 8.270 -0.271 0.020 0.460 17 C N -3.624 115.565 119.300 -0.184 0.000 3.637 17 C HA 0.411 4.758 4.460 -0.189 0.000 0.439 17 C C -0.798 174.004 174.990 -0.315 0.000 1.443 17 C CA -0.040 58.820 59.018 -0.263 0.000 2.037 17 C CB 2.454 29.969 27.740 -0.376 0.000 2.957 17 C HN -0.124 7.814 8.230 -0.208 0.167 0.669 18 H N -0.644 118.382 119.070 -0.073 0.000 2.834 18 H HA 0.858 5.530 4.556 -0.016 -0.125 0.369 18 H C -0.664 174.728 175.328 0.107 0.000 1.174 18 H CA -1.340 54.712 56.048 0.007 0.000 1.165 18 H CB 4.381 34.176 29.762 0.055 0.000 1.820 18 H HN -0.061 8.178 8.280 -0.068 0.000 0.558 19 T N -4.407 110.335 114.554 0.313 0.000 2.907 19 T HA 0.369 4.914 4.350 0.324 0.000 0.292 19 T C -1.725 173.107 174.700 0.219 0.000 1.043 19 T CA -1.546 60.712 62.100 0.263 0.000 1.003 19 T CB 2.599 71.556 68.868 0.149 0.000 1.084 19 T HN -0.231 8.191 8.240 0.303 0.000 0.483 20 V N 0.792 120.803 119.914 0.161 0.000 3.443 20 V HA 0.307 4.616 4.120 0.080 -0.141 0.277 20 V C -2.066 174.060 176.094 0.053 0.000 1.648 20 V CA -0.556 61.775 62.300 0.052 0.000 1.058 20 V CB 1.882 33.600 31.823 -0.174 0.000 0.877 20 V HN 0.389 8.694 8.190 0.192 0.000 0.417 21 E N 0.398 120.602 120.200 0.006 0.000 2.354 21 E HA 0.027 4.288 4.350 -0.148 0.000 0.269 21 E C 0.885 177.325 176.600 -0.266 0.000 1.036 21 E CA -0.626 55.705 56.400 -0.115 0.000 0.876 21 E CB 0.211 29.884 29.700 -0.046 0.000 1.009 21 E HN -0.065 8.328 8.360 0.056 0.000 0.416 22 K N 4.114 124.181 120.400 -0.556 0.000 2.365 22 K HA -0.231 3.832 4.320 -0.427 0.000 0.199 22 K C 0.606 177.084 176.600 -0.204 0.000 1.045 22 K CA 1.371 57.360 56.287 -0.497 0.000 0.962 22 K CB -0.309 31.815 32.500 -0.628 0.000 0.759 22 K HN 0.533 8.386 8.250 -0.661 0.000 0.469 23 G N -3.410 105.300 108.800 -0.149 0.000 2.813 23 G HA2 0.010 3.918 3.960 -0.088 0.000 0.209 23 G HA3 0.010 3.926 3.960 -0.073 0.000 0.209 23 G C 0.538 175.393 174.900 -0.075 0.000 1.150 23 G CA -0.623 44.422 45.100 -0.091 0.000 0.785 23 G HN -0.541 7.611 8.290 -0.161 0.041 0.535 24 G N 2.883 111.645 108.800 -0.062 0.000 2.307 24 G HA2 0.072 4.029 3.960 -0.006 0.000 0.271 24 G HA3 0.072 4.100 3.960 0.014 -0.059 0.271 24 G C -1.961 172.911 174.900 -0.047 0.000 1.191 24 G CA -1.095 43.993 45.100 -0.020 0.000 1.024 24 G HN -0.361 7.695 8.290 -0.082 0.185 0.441 25 P HA -0.021 4.269 4.420 -0.217 0.000 0.269 25 P C -0.631 176.662 177.300 -0.012 0.000 1.209 25 P CA -0.472 62.571 63.100 -0.095 0.000 0.776 25 P CB 0.803 32.478 31.700 -0.042 0.000 0.876 26 H N 2.383 121.440 119.070 -0.023 0.000 2.871 26 H HA -0.114 4.337 4.556 -0.175 0.000 0.355 26 H C -0.898 174.424 175.328 -0.009 0.000 1.092 26 H CA 1.107 57.091 56.048 -0.106 0.000 1.420 26 H CB 0.064 29.717 29.762 -0.182 0.000 1.400 26 H HN 0.121 8.207 8.280 -0.322 0.000 0.604 27 K N 1.522 121.971 120.400 0.083 0.000 2.367 27 K HA 0.211 4.604 4.320 0.122 0.000 0.314 27 K C 1.401 178.046 176.600 0.075 0.000 0.977 27 K CA -0.381 55.952 56.287 0.077 0.000 0.829 27 K CB 1.355 33.867 32.500 0.020 0.000 3.516 27 K HN 0.602 8.827 8.250 -0.043 0.000 1.221 28 V N 0.663 120.566 119.914 -0.019 0.000 2.407 28 V HA -0.254 3.878 4.120 0.020 0.000 0.248 28 V C 0.823 176.880 176.094 -0.061 0.000 1.055 28 V CA 2.646 64.924 62.300 -0.037 0.000 1.049 28 V CB 0.113 31.881 31.823 -0.092 0.000 0.662 28 V HN 0.125 8.282 8.190 -0.055 0.000 0.455 29 G N -4.500 104.155 108.800 -0.243 0.000 3.042 29 G HA2 0.470 4.348 3.960 -0.137 0.000 0.278 29 G HA3 0.470 4.152 3.960 -0.464 0.000 0.278 29 G C -3.204 171.379 174.900 -0.528 0.000 1.371 29 G CA -1.879 43.026 45.100 -0.324 0.000 1.009 29 G HN -0.535 7.571 8.290 -0.292 0.009 0.523 30 P HA 0.018 3.476 4.420 -1.604 0.000 0.282 30 P C -0.799 176.413 177.300 -0.146 0.000 1.286 30 P CA -1.101 61.447 63.100 -0.920 0.000 0.777 30 P CB 1.223 32.400 31.700 -0.872 0.000 1.184 31 N N -1.508 117.213 118.700 0.034 0.000 2.399 31 N HA -0.158 4.824 4.740 0.170 -0.140 0.250 31 N C 0.090 175.609 175.510 0.016 0.000 1.272 31 N CA 0.572 53.713 53.050 0.153 0.000 0.928 31 N CB 0.846 39.487 38.487 0.257 0.000 1.158 31 N HN 0.127 8.383 8.380 -0.208 0.000 0.463 32 L N -1.689 119.525 121.223 -0.015 0.000 2.731 32 L HA 0.121 4.332 4.340 -0.215 0.000 0.240 32 L C -0.607 176.213 176.870 -0.084 0.000 1.120 32 L CA -0.916 53.836 54.840 -0.146 0.000 0.913 32 L CB 0.684 42.596 42.059 -0.245 0.000 1.213 32 L HN 0.460 8.620 8.230 0.051 0.101 0.515 33 H N 2.878 121.905 119.070 -0.073 0.000 3.362 33 H HA -0.267 4.248 4.556 -0.068 0.000 0.248 33 H C 0.307 175.625 175.328 -0.016 0.000 1.276 33 H CA 2.177 58.196 56.048 -0.048 0.000 1.520 33 H CB -1.147 28.598 29.762 -0.029 0.000 1.624 33 H HN 0.012 8.804 8.280 0.155 -0.419 0.502 34 G N 5.479 114.164 108.800 -0.193 0.000 2.154 34 G HA2 -0.303 3.586 3.960 -0.118 0.000 0.186 34 G HA3 -0.303 3.630 3.960 -0.045 0.000 0.186 34 G C -0.268 174.601 174.900 -0.052 0.000 1.000 34 G CA -0.022 45.018 45.100 -0.099 0.000 0.664 34 G HN -0.298 7.862 8.290 -0.215 0.000 0.513 35 I N -4.939 115.548 120.570 -0.137 0.000 2.315 35 I HA -0.103 4.047 4.170 -0.033 0.000 0.248 35 I C -0.079 175.946 176.117 -0.153 0.000 1.117 35 I CA 1.640 62.823 61.300 -0.195 0.000 1.404 35 I CB 0.288 37.984 38.000 -0.506 0.000 1.071 35 I HN -0.573 7.529 8.210 -0.179 0.000 0.419 36 F N 0.872 120.796 119.950 -0.044 0.000 2.538 36 F HA -0.273 4.473 4.527 0.045 -0.192 0.382 36 F C 1.317 177.098 175.800 -0.032 0.000 1.069 36 F CA 1.618 59.604 58.000 -0.024 0.000 1.138 36 F CB -1.586 37.364 39.000 -0.084 0.000 1.068 36 F HN -0.476 7.732 8.300 -0.154 0.000 0.556 37 G N 4.755 113.629 108.800 0.124 0.000 2.194 37 G HA2 -0.449 3.496 3.960 -0.024 0.000 0.236 37 G HA3 -0.449 3.518 3.960 0.013 0.000 0.236 37 G C -0.557 174.281 174.900 -0.104 0.000 0.987 37 G CA -0.252 44.848 45.100 0.001 0.000 0.635 37 G HN 0.647 9.031 8.290 0.156 0.000 0.520 38 R N 0.380 120.839 120.500 -0.067 0.000 2.583 38 R HA 0.107 4.357 4.340 -0.150 0.000 0.268 38 R C -0.992 175.115 176.300 -0.323 0.000 1.101 38 R CA -1.784 54.247 56.100 -0.115 0.000 1.180 38 R CB 1.754 32.076 30.300 0.037 0.000 1.128 38 R HN -0.273 7.825 8.270 0.018 0.183 0.568 39 H N 0.022 119.025 119.070 -0.111 0.000 2.488 39 H HA 0.242 4.737 4.556 -0.419 -0.191 0.347 39 H C 0.109 175.249 175.328 -0.314 0.000 1.174 39 H CA 0.386 56.265 56.048 -0.283 0.000 1.307 39 H CB 1.378 31.005 29.762 -0.224 0.000 1.517 39 H HN 0.338 8.583 8.280 -0.058 0.000 0.554 40 S N 0.836 116.249 115.700 -0.478 0.000 2.593 40 S HA -0.309 4.345 4.470 0.307 0.000 0.300 40 S C 1.069 175.497 174.600 -0.286 0.000 1.267 40 S CA 2.091 60.152 58.200 -0.232 0.000 1.065 40 S CB 0.276 63.271 63.200 -0.342 0.000 0.807 40 S HN 0.145 7.948 8.310 -0.775 0.042 0.499 41 G N 4.044 112.479 108.800 -0.608 0.000 2.207 41 G HA2 -0.224 1.566 3.960 -3.617 0.000 0.216 41 G HA3 -0.224 3.220 3.960 -0.860 0.000 0.216 41 G C -0.850 173.609 174.900 -0.736 0.000 1.053 41 G CA 0.409 44.661 45.100 -1.413 0.000 0.764 41 G HN 0.459 8.519 8.290 -0.382 0.000 0.495 42 Q N -2.029 117.605 119.800 -0.277 0.000 2.055 42 Q HA 0.152 4.532 4.340 0.067 0.000 0.226 42 Q C -0.900 175.218 176.000 0.197 0.000 0.805 42 Q CA -1.287 54.543 55.803 0.045 0.000 1.072 42 Q CB 1.057 29.816 28.738 0.034 0.000 1.219 42 Q HN -0.157 7.980 8.270 -0.222 0.000 0.451 43 A N 0.987 124.019 122.820 0.352 0.000 2.409 43 A HA -0.119 4.323 4.320 0.202 0.000 0.246 43 A C -0.284 177.465 177.584 0.275 0.000 1.099 43 A CA -0.257 51.922 52.037 0.237 0.000 0.789 43 A CB 0.584 19.565 19.000 -0.031 0.000 1.053 43 A HN -0.499 8.028 8.150 0.628 0.000 0.503 44 E N 0.855 121.271 120.200 0.359 0.000 1.858 44 E HA -0.255 4.231 4.350 0.225 0.000 0.278 44 E C 0.326 177.127 176.600 0.336 0.000 1.172 44 E CA 0.494 57.084 56.400 0.318 0.000 1.127 44 E CB -1.591 28.254 29.700 0.242 0.000 1.084 44 E HN 0.326 8.941 8.360 0.426 0.000 0.455 45 G N 1.936 110.895 108.800 0.265 0.000 2.132 45 G HA2 -0.340 3.720 3.960 0.167 0.000 0.234 45 G HA3 -0.340 3.733 3.960 0.189 0.000 0.234 45 G C -0.866 174.178 174.900 0.240 0.000 0.989 45 G CA -0.089 45.141 45.100 0.217 0.000 0.676 45 G HN 0.151 8.541 8.290 0.249 0.049 0.522 46 Y N 0.872 121.233 120.300 0.102 0.000 2.330 46 Y HA 0.104 4.658 4.550 0.007 0.000 0.336 46 Y C -1.123 174.760 175.900 -0.028 0.000 1.036 46 Y CA -1.141 56.939 58.100 -0.033 0.000 1.125 46 Y CB 1.476 39.747 38.460 -0.315 0.000 1.194 46 Y HN -0.857 7.638 8.280 0.358 0.000 0.469 47 S N 9.570 125.057 115.700 -0.355 0.000 2.400 47 S HA 0.151 4.674 4.470 0.088 0.000 0.295 47 S C -0.832 173.685 174.600 -0.138 0.000 1.113 47 S CA -0.154 57.958 58.200 -0.147 0.000 1.064 47 S CB 0.160 63.253 63.200 -0.179 0.000 0.990 47 S HN 0.386 8.305 8.310 -0.652 0.000 0.502 48 Y N 3.870 124.214 120.300 0.073 0.000 2.414 48 Y HA -0.151 4.515 4.550 0.192 0.000 0.421 48 Y C 0.225 176.165 175.900 0.067 0.000 1.365 48 Y CA 0.767 58.941 58.100 0.123 0.000 1.949 48 Y CB 0.734 39.276 38.460 0.137 0.000 1.747 48 Y HN -0.319 8.310 8.280 0.582 0.000 0.649 49 T N -3.705 111.012 114.554 0.271 0.000 2.944 49 T HA 0.003 4.419 4.350 0.111 0.000 0.284 49 T C 0.764 175.534 174.700 0.116 0.000 1.010 49 T CA -1.769 60.423 62.100 0.153 0.000 1.025 49 T CB 2.718 71.669 68.868 0.138 0.000 1.079 49 T HN -0.149 8.314 8.240 0.371 0.000 0.516 50 D N 3.611 124.053 120.400 0.070 0.000 2.116 50 D HA -0.427 4.232 4.640 0.031 0.000 0.193 50 D C 1.139 177.456 176.300 0.029 0.000 0.998 50 D CA 4.382 58.406 54.000 0.039 0.000 0.836 50 D CB -0.102 40.714 40.800 0.026 0.000 0.951 50 D HN 0.557 8.966 8.370 0.063 0.000 0.449 51 A N -2.341 120.505 122.820 0.043 0.000 1.902 51 A HA -0.288 4.036 4.320 0.006 0.000 0.217 51 A C 1.585 179.189 177.584 0.033 0.000 1.181 51 A CA 2.763 54.821 52.037 0.034 0.000 0.623 51 A CB -0.665 18.370 19.000 0.057 0.000 0.818 51 A HN 0.037 8.221 8.150 0.056 0.000 0.443 52 N N -1.595 117.156 118.700 0.084 0.000 2.166 52 N HA -0.231 4.551 4.740 0.069 0.000 0.186 52 N C 2.104 177.594 175.510 -0.033 0.000 1.019 52 N CA 2.784 55.883 53.050 0.081 0.000 0.856 52 N CB 0.276 38.900 38.487 0.229 0.000 0.993 52 N HN -0.679 7.773 8.380 0.120 0.000 0.426 53 I N 0.770 121.323 120.570 -0.028 0.000 2.110 53 I HA -0.477 3.611 4.170 -0.137 0.000 0.236 53 I C 2.356 178.415 176.117 -0.097 0.000 1.068 53 I CA 3.889 65.141 61.300 -0.080 0.000 1.333 53 I CB 0.150 38.128 38.000 -0.037 0.000 1.054 53 I HN 0.053 8.281 8.210 0.030 0.000 0.402 54 K N -1.585 118.772 120.400 -0.072 0.000 2.520 54 K HA -0.284 3.981 4.320 -0.092 0.000 0.197 54 K C 1.148 177.677 176.600 -0.118 0.000 1.043 54 K CA 2.337 58.573 56.287 -0.085 0.000 0.944 54 K CB -0.551 31.913 32.500 -0.059 0.000 0.770 54 K HN -0.035 8.190 8.250 -0.043 0.000 0.480 55 K N -1.326 118.991 120.400 -0.139 0.000 2.137 55 K HA -0.142 4.050 4.320 -0.214 0.000 0.202 55 K C 0.248 176.705 176.600 -0.239 0.000 1.052 55 K CA 0.337 56.502 56.287 -0.203 0.000 0.961 55 K CB 0.196 32.574 32.500 -0.205 0.000 0.741 55 K HN -0.633 7.327 8.250 -0.116 0.221 0.452 56 N N -0.619 117.940 118.700 -0.234 0.000 2.782 56 N HA -0.436 4.300 4.740 -0.257 -0.149 0.274 56 N C -1.232 174.130 175.510 -0.247 0.000 0.962 56 N CA 0.739 53.642 53.050 -0.246 0.000 0.848 56 N CB -1.477 36.858 38.487 -0.254 0.000 0.923 56 N HN -0.297 7.854 8.380 -0.199 0.110 0.575 57 V N -1.085 118.549 119.914 -0.466 0.000 2.555 57 V HA -0.129 3.818 4.120 -0.288 0.000 0.286 57 V C -0.290 175.415 176.094 -0.649 0.000 1.044 57 V CA -0.081 61.898 62.300 -0.536 0.000 1.026 57 V CB 1.494 32.920 31.823 -0.663 0.000 0.981 57 V HN -0.514 7.320 8.190 -0.593 0.000 0.480 58 L N 9.203 130.223 121.223 -0.339 0.000 2.565 58 L HA 0.014 4.187 4.340 -0.605 -0.196 0.275 58 L C -0.391 176.307 176.870 -0.287 0.000 1.137 58 L CA -0.076 54.525 54.840 -0.399 0.000 0.915 58 L CB 0.067 41.967 42.059 -0.264 0.000 1.232 58 L HN 0.395 8.514 8.230 -0.184 0.000 0.473 59 W N 7.694 128.892 121.300 -0.171 0.000 2.565 59 W HA -0.232 4.343 4.660 -0.141 0.000 0.325 59 W C -1.432 175.058 176.519 -0.048 0.000 1.408 59 W CA 0.089 57.329 57.345 -0.176 0.000 1.350 59 W CB -0.017 29.243 29.460 -0.335 0.000 1.426 59 W HN 0.680 8.619 8.180 -0.402 0.000 0.538 60 D N 3.497 124.078 120.400 0.302 0.000 2.493 60 D HA 0.193 5.042 4.640 0.349 0.000 0.239 60 D C 0.258 176.742 176.300 0.306 0.000 1.049 60 D CA -2.406 51.761 54.000 0.278 0.000 1.008 60 D CB 2.823 43.689 40.800 0.110 0.000 1.398 60 D HN -0.358 8.187 8.370 0.291 0.000 0.513 61 E N 0.801 121.062 120.200 0.101 0.000 2.033 61 E HA -0.487 3.803 4.350 -0.101 0.000 0.199 61 E C 1.824 178.347 176.600 -0.129 0.000 1.011 61 E CA 4.057 60.373 56.400 -0.139 0.000 0.815 61 E CB -0.061 29.400 29.700 -0.398 0.000 0.755 61 E HN 0.561 8.942 8.360 0.034 0.000 0.451 62 N N -1.630 117.017 118.700 -0.089 0.000 2.080 62 N HA -0.279 4.417 4.740 -0.074 0.000 0.189 62 N C 2.253 177.781 175.510 0.030 0.000 1.036 62 N CA 2.610 55.636 53.050 -0.040 0.000 0.846 62 N CB 0.320 38.797 38.487 -0.017 0.000 1.015 62 N HN -0.632 8.014 8.380 -0.065 -0.305 0.423 63 N N 1.131 119.875 118.700 0.073 0.000 2.149 63 N HA -0.350 4.432 4.740 0.069 0.000 0.188 63 N C 1.793 177.416 175.510 0.188 0.000 1.019 63 N CA 2.968 56.082 53.050 0.106 0.000 0.857 63 N CB 0.208 38.752 38.487 0.096 0.000 0.997 63 N HN 0.287 9.151 8.380 0.065 -0.445 0.426 64 M N -0.975 118.793 119.600 0.281 0.000 2.349 64 M HA -0.241 4.575 4.480 0.560 0.000 0.266 64 M C 1.018 177.425 176.300 0.179 0.000 1.076 64 M CA 2.458 57.952 55.300 0.323 0.000 1.126 64 M CB -0.322 32.372 32.600 0.157 0.000 1.392 64 M HN 0.425 8.759 8.290 0.253 0.108 0.440 65 S N 0.507 116.265 115.700 0.097 0.000 2.382 65 S HA -0.343 4.160 4.470 0.055 0.000 0.228 65 S C 2.151 176.763 174.600 0.020 0.000 1.027 65 S CA 3.822 62.051 58.200 0.048 0.000 0.991 65 S CB -1.125 62.085 63.200 0.016 0.000 0.823 65 S HN -0.611 7.754 8.310 0.090 0.000 0.469 66 E N 3.813 124.005 120.200 -0.014 0.000 2.023 66 E HA -0.370 3.951 4.350 -0.049 0.000 0.196 66 E C 2.563 179.046 176.600 -0.194 0.000 1.003 66 E CA 2.922 59.260 56.400 -0.104 0.000 0.809 66 E CB -0.243 29.364 29.700 -0.155 0.000 0.755 66 E HN -0.548 7.817 8.360 0.008 0.000 0.449 67 Y N 0.780 120.796 120.300 -0.473 0.000 2.139 67 Y HA -0.355 3.836 4.550 -0.598 0.000 0.282 67 Y C 1.821 177.691 175.900 -0.050 0.000 1.179 67 Y CA 2.727 60.613 58.100 -0.358 0.000 1.161 67 Y CB -0.116 38.338 38.460 -0.010 0.000 0.970 67 Y HN -0.745 7.420 8.280 -0.191 0.000 0.511 68 L N -4.871 116.270 121.223 -0.137 0.000 2.275 68 L HA -0.383 3.781 4.340 -0.293 0.000 0.215 68 L C 1.974 178.822 176.870 -0.037 0.000 1.119 68 L CA 2.215 56.968 54.840 -0.146 0.000 0.790 68 L CB -0.661 41.379 42.059 -0.031 0.000 0.919 68 L HN 0.128 8.372 8.230 0.024 0.000 0.443 69 T N -0.085 114.452 114.554 -0.028 0.000 2.777 69 T HA -0.237 4.123 4.350 0.017 0.000 0.266 69 T C -0.055 174.640 174.700 -0.009 0.000 1.040 69 T CA 4.454 66.554 62.100 -0.001 0.000 1.141 69 T CB 0.334 69.207 68.868 0.008 0.000 0.868 69 T HN -0.170 7.885 8.240 -0.042 0.160 0.444 70 N N -0.969 117.728 118.700 -0.005 0.000 2.685 70 N HA 0.559 5.286 4.740 -0.022 0.000 0.252 70 N C -2.284 173.267 175.510 0.067 0.000 1.261 70 N CA -2.501 50.560 53.050 0.017 0.000 0.768 70 N CB 0.930 39.446 38.487 0.048 0.000 1.304 70 N HN -0.960 7.409 8.380 -0.017 0.000 0.536 71 P HA 0.026 4.601 4.420 0.155 -0.062 0.218 71 P C 1.457 178.898 177.300 0.234 0.000 1.149 71 P CA 1.898 65.016 63.100 0.029 0.000 0.817 71 P CB 0.824 32.361 31.700 -0.273 0.000 0.785 72 K N -1.977 118.504 120.400 0.135 0.000 2.057 72 K HA -0.295 4.115 4.320 0.150 0.000 0.207 72 K C 2.254 178.944 176.600 0.149 0.000 1.049 72 K CA 2.976 59.341 56.287 0.129 0.000 0.931 72 K CB -0.814 31.724 32.500 0.064 0.000 0.714 72 K HN -0.407 7.921 8.250 0.068 -0.037 0.440 73 K N -1.373 119.120 120.400 0.154 0.000 2.103 73 K HA -0.219 4.168 4.320 0.112 0.000 0.204 73 K C 2.098 178.829 176.600 0.218 0.000 1.052 73 K CA 1.845 58.225 56.287 0.155 0.000 0.945 73 K CB -0.286 32.294 32.500 0.133 0.000 0.722 73 K HN -0.360 8.302 8.250 0.136 -0.331 0.443 74 Y N -2.426 117.969 120.300 0.159 0.000 2.314 74 Y HA -0.215 4.420 4.550 0.141 0.000 0.293 74 Y C -0.232 175.777 175.900 0.182 0.000 1.129 74 Y CA 3.095 61.315 58.100 0.199 0.000 1.201 74 Y CB 1.791 40.462 38.460 0.352 0.000 0.999 74 Y HN -0.611 7.922 8.280 0.423 0.000 0.541 75 I N -3.867 116.881 120.570 0.295 0.000 2.782 75 I HA 0.393 4.604 4.170 0.069 0.000 0.279 75 I C -2.773 173.439 176.117 0.158 0.000 1.247 75 I CA -3.012 58.403 61.300 0.192 0.000 1.062 75 I CB 1.200 39.380 38.000 0.299 0.000 1.421 75 I HN -0.305 8.138 8.210 0.388 0.000 0.558 76 P HA 0.169 4.792 4.420 0.092 -0.147 0.269 76 P C 0.532 177.874 177.300 0.071 0.000 1.263 76 P CA 0.597 63.744 63.100 0.078 0.000 0.813 76 P CB -0.979 30.750 31.700 0.049 0.000 0.868 77 G N 4.651 113.501 108.800 0.083 0.000 2.192 77 G HA2 -0.279 3.721 3.960 0.066 0.000 0.193 77 G HA3 -0.279 3.720 3.960 0.066 0.000 0.193 77 G C -0.274 174.689 174.900 0.105 0.000 0.999 77 G CA -0.435 44.711 45.100 0.078 0.000 0.659 77 G HN 0.165 8.511 8.290 0.094 0.000 0.503 78 T N 1.181 115.822 114.554 0.145 0.000 2.946 78 T HA -0.252 4.216 4.350 0.198 0.000 0.312 78 T C 1.295 176.091 174.700 0.159 0.000 1.066 78 T CA 1.406 63.621 62.100 0.190 0.000 1.138 78 T CB 0.923 69.956 68.868 0.275 0.000 1.014 78 T HN -0.322 7.911 8.240 0.151 0.098 0.544 79 K N 6.502 127.000 120.400 0.162 0.000 2.442 79 K HA -0.204 4.174 4.320 0.098 0.000 0.198 79 K C 0.753 177.433 176.600 0.135 0.000 1.042 79 K CA 1.186 57.549 56.287 0.127 0.000 0.958 79 K CB -0.061 32.508 32.500 0.116 0.000 0.766 79 K HN 0.645 9.009 8.250 0.190 0.000 0.474 80 M N 1.930 121.644 119.600 0.190 0.000 3.268 80 M HA -0.180 4.396 4.480 0.160 0.000 0.249 80 M C -0.668 175.732 176.300 0.166 0.000 1.527 80 M CA -0.593 54.825 55.300 0.197 0.000 1.645 80 M CB -0.742 32.027 32.600 0.281 0.000 1.193 80 M HN -0.501 7.876 8.290 0.236 0.055 0.534 81 A N 5.414 128.310 122.820 0.127 0.000 2.172 81 A HA -0.252 4.113 4.320 0.076 0.000 0.216 81 A C 1.181 178.823 177.584 0.097 0.000 1.154 81 A CA 2.066 54.159 52.037 0.093 0.000 0.701 81 A CB -0.476 18.562 19.000 0.063 0.000 0.789 81 A HN 0.132 8.291 8.150 0.105 0.054 0.465 82 F N 0.121 120.066 119.950 -0.008 0.000 2.052 82 F HA -0.447 4.065 4.527 -0.026 0.000 0.297 82 F C 1.252 177.038 175.800 -0.023 0.000 1.166 82 F CA 2.327 60.313 58.000 -0.023 0.000 1.218 82 F CB -0.066 38.914 39.000 -0.032 0.000 0.943 82 F HN 0.049 8.406 8.300 0.260 0.100 0.521 83 G N -3.290 105.170 108.800 -0.567 0.000 4.025 83 G HA2 -0.157 3.627 3.960 -0.293 0.000 0.195 83 G HA3 -0.157 3.394 3.960 -0.682 0.000 0.195 83 G C -1.827 172.765 174.900 -0.513 0.000 1.546 83 G CA -0.511 44.245 45.100 -0.574 0.000 1.007 83 G HN 0.112 8.282 8.290 -0.200 0.000 0.388 84 G N -0.679 107.634 108.800 -0.812 0.000 2.521 84 G HA2 -0.096 4.019 3.960 0.056 0.000 0.589 84 G HA3 -0.096 3.917 3.960 -0.142 -0.138 0.589 84 G C -1.581 173.275 174.900 -0.073 0.000 1.501 84 G CA -0.488 44.486 45.100 -0.210 0.000 0.887 84 G HN -0.666 6.399 8.290 -2.041 0.000 0.654 85 L N 3.968 125.298 121.223 0.178 0.000 2.404 85 L HA -0.009 4.429 4.340 0.164 0.000 0.277 85 L C 0.710 177.623 176.870 0.071 0.000 1.184 85 L CA -0.914 54.023 54.840 0.163 0.000 1.013 85 L CB -1.382 40.795 42.059 0.196 0.000 1.318 85 L HN 0.651 8.912 8.230 0.215 0.098 0.435 86 K N 3.202 123.621 120.400 0.031 0.000 2.052 86 K HA -0.425 3.902 4.320 0.011 0.000 0.215 86 K C 0.687 177.306 176.600 0.033 0.000 1.053 86 K CA 3.254 59.552 56.287 0.018 0.000 0.934 86 K CB -0.039 32.461 32.500 0.001 0.000 0.717 86 K HN -0.591 7.618 8.250 0.009 0.046 0.450 87 K N -0.931 119.493 120.400 0.041 0.000 2.349 87 K HA -0.025 4.317 4.320 0.036 0.000 0.288 87 K C 0.490 177.124 176.600 0.057 0.000 1.058 87 K CA -0.317 55.996 56.287 0.044 0.000 0.953 87 K CB 0.147 32.672 32.500 0.042 0.000 0.997 87 K HN -0.301 7.976 8.250 0.045 0.000 0.477 88 E N 7.086 127.320 120.200 0.057 0.000 2.077 88 E HA -0.421 3.978 4.350 0.082 0.000 0.193 88 E C 1.645 178.295 176.600 0.083 0.000 0.989 88 E CA 3.989 60.433 56.400 0.074 0.000 0.800 88 E CB -0.078 29.663 29.700 0.069 0.000 0.746 88 E HN 0.806 9.195 8.360 0.048 0.000 0.452 89 K N -2.105 118.332 120.400 0.061 0.000 2.032 89 K HA -0.313 4.038 4.320 0.052 0.000 0.209 89 K C 1.878 178.516 176.600 0.063 0.000 1.048 89 K CA 3.899 60.217 56.287 0.052 0.000 0.927 89 K CB -0.738 31.780 32.500 0.031 0.000 0.712 89 K HN 0.177 8.457 8.250 0.050 0.000 0.441 90 D N -1.546 118.892 120.400 0.062 0.000 2.178 90 D HA -0.193 4.483 4.640 0.059 0.000 0.202 90 D C 2.543 178.898 176.300 0.092 0.000 0.974 90 D CA 3.498 57.539 54.000 0.068 0.000 0.841 90 D CB -0.675 40.162 40.800 0.061 0.000 0.953 90 D HN 0.133 8.535 8.370 0.055 0.000 0.478 91 R N -0.845 119.717 120.500 0.103 0.000 2.073 91 R HA -0.500 3.911 4.340 0.117 0.000 0.234 91 R C 1.975 178.374 176.300 0.166 0.000 1.134 91 R CA 4.018 60.192 56.100 0.122 0.000 0.952 91 R CB -0.106 30.260 30.300 0.111 0.000 0.850 91 R HN -0.270 7.972 8.270 0.093 0.084 0.433 92 N N -0.533 118.285 118.700 0.197 0.000 2.166 92 N HA -0.254 4.797 4.740 0.519 0.000 0.186 92 N C 2.299 177.957 175.510 0.247 0.000 1.019 92 N CA 2.817 56.061 53.050 0.323 0.000 0.856 92 N CB -0.922 37.702 38.487 0.229 0.000 0.993 92 N HN 0.219 8.520 8.380 0.157 0.173 0.426 93 D N 1.056 121.538 120.400 0.137 0.000 2.106 93 D HA -0.314 4.381 4.640 0.092 0.000 0.191 93 D C 2.228 178.622 176.300 0.156 0.000 0.997 93 D CA 3.752 57.819 54.000 0.111 0.000 0.834 93 D CB -0.169 40.673 40.800 0.070 0.000 0.956 93 D HN -0.186 8.251 8.370 0.112 0.000 0.448 94 L N -0.080 121.240 121.223 0.162 0.000 2.046 94 L HA -0.411 4.067 4.340 0.230 0.000 0.208 94 L C 1.841 178.844 176.870 0.220 0.000 1.077 94 L CA 3.147 58.109 54.840 0.203 0.000 0.747 94 L CB -0.027 42.135 42.059 0.172 0.000 0.896 94 L HN -0.842 7.472 8.230 0.141 0.000 0.432 95 I N -0.802 119.881 120.570 0.189 0.000 2.127 95 I HA -0.652 3.607 4.170 0.149 0.000 0.241 95 I C 1.747 177.924 176.117 0.100 0.000 1.075 95 I CA 4.781 66.164 61.300 0.138 0.000 1.334 95 I CB -0.305 37.742 38.000 0.078 0.000 1.040 95 I HN 0.554 8.881 8.210 0.194 0.000 0.405 96 T N 1.104 115.782 114.554 0.207 0.000 2.699 96 T HA -0.403 4.033 4.350 0.144 0.000 0.268 96 T C 1.728 176.478 174.700 0.084 0.000 1.036 96 T CA 5.108 67.300 62.100 0.154 0.000 1.147 96 T CB -0.319 68.636 68.868 0.144 0.000 0.862 96 T HN -0.168 8.240 8.240 0.280 0.000 0.446 97 Y N 2.964 123.261 120.300 -0.004 0.000 2.070 97 Y HA -0.431 4.090 4.550 -0.048 0.000 0.279 97 Y C 1.234 177.077 175.900 -0.095 0.000 1.134 97 Y CA 3.325 61.395 58.100 -0.051 0.000 1.113 97 Y CB -0.108 38.321 38.460 -0.051 0.000 0.981 97 Y HN -0.357 8.073 8.280 0.251 0.000 0.487 98 L N -1.976 119.069 121.223 -0.297 0.000 2.083 98 L HA -0.449 3.370 4.340 -0.868 0.000 0.209 98 L C 1.996 178.735 176.870 -0.219 0.000 1.083 98 L CA 3.425 58.032 54.840 -0.388 0.000 0.752 98 L CB -0.210 41.844 42.059 -0.009 0.000 0.899 98 L HN 0.334 8.600 8.230 0.059 0.000 0.433 99 K N -0.667 119.564 120.400 -0.280 0.000 2.009 99 K HA -0.483 3.415 4.320 -0.702 0.000 0.210 99 K C 1.650 178.063 176.600 -0.312 0.000 1.049 99 K CA 4.153 60.136 56.287 -0.506 0.000 0.929 99 K CB -0.223 31.912 32.500 -0.608 0.000 0.714 99 K HN 0.156 8.267 8.250 -0.207 0.015 0.440 100 K N -3.718 116.530 120.400 -0.253 0.000 2.525 100 K HA -0.103 4.022 4.320 -0.161 0.098 0.192 100 K C 1.028 177.494 176.600 -0.223 0.000 1.029 100 K CA 0.685 56.860 56.287 -0.188 0.000 1.029 100 K CB -1.005 31.435 32.500 -0.100 0.000 0.814 100 K HN -0.629 7.387 8.250 -0.239 0.091 0.503 101 A N -3.117 119.490 122.820 -0.355 0.000 2.348 101 A HA 0.380 4.577 4.320 -0.205 0.000 0.224 101 A C -0.077 177.386 177.584 -0.202 0.000 1.227 101 A CA 1.374 53.216 52.037 -0.326 0.000 0.885 101 A CB 0.604 19.200 19.000 -0.674 0.000 0.933 101 A HN -0.194 7.507 8.150 -0.409 0.203 0.506 102 T N -1.538 112.875 114.554 -0.235 0.000 3.056 102 T HA 0.074 4.083 4.350 -0.568 0.000 0.243 102 T C 0.002 174.570 174.700 -0.220 0.000 0.995 102 T CA 2.110 64.033 62.100 -0.295 0.000 1.091 102 T CB 1.550 70.346 68.868 -0.120 0.000 0.990 102 T HN -0.112 7.803 8.240 -0.232 0.186 0.464 103 E N 0.000 120.103 120.200 -0.162 0.000 2.725 103 E HA 0.000 4.299 4.350 -0.085 0.000 0.291 103 E CA 0.000 56.334 56.400 -0.110 0.000 0.976 103 E CB 0.000 29.645 29.700 -0.092 0.000 0.812 103 E HN 0.000 8.250 8.360 -0.183 0.000 0.440