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 1s04_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEWEMGLQEE FLELIKLRKK KIEGRLYDEK RRQIKPGDVI SFEGGKLKVR DATA SEQUENCE VKAIRVYNSF REMLEKEGLE NVLPGVKSIE EGIQVYRRFY DEEKEKKYGV DATA SEQUENCE VAIEIEPLEY 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 4.131 4.480 -0.581 0.000 0.227 1 M C 0.000 175.905 176.300 -0.659 0.000 1.140 1 M CA 0.000 55.009 55.300 -0.485 0.000 0.988 1 M CB 0.000 32.400 32.600 -0.334 0.000 1.302 2 E N 3.019 122.737 120.200 -0.803 0.000 2.314 2 E HA 0.358 4.292 4.350 -0.693 0.000 0.272 2 E C -2.171 174.022 176.600 -0.679 0.000 0.884 2 E CA -1.521 54.476 56.400 -0.671 0.000 0.753 2 E CB 3.509 33.019 29.700 -0.318 0.000 1.213 2 E HN -0.279 7.624 8.360 -0.761 0.000 0.432 3 W N 2.406 123.654 121.300 -0.087 0.000 2.606 3 W HA 0.271 4.882 4.660 -0.081 0.000 0.332 3 W C -1.474 174.955 176.519 -0.150 0.000 1.052 3 W CA -1.690 55.591 57.345 -0.108 0.000 1.223 3 W CB 2.008 31.399 29.460 -0.115 0.000 1.383 3 W HN 0.718 8.734 8.180 -0.273 0.000 0.524 4 E N 1.234 121.510 120.200 0.127 0.000 2.272 4 E HA 0.979 5.509 4.350 -0.068 -0.220 0.269 4 E C -1.812 174.807 176.600 0.031 0.000 0.877 4 E CA -1.392 55.017 56.400 0.015 0.000 0.755 4 E CB 3.309 33.024 29.700 0.025 0.000 1.192 4 E HN 0.109 8.595 8.360 0.210 0.000 0.422 5 M N 0.383 120.001 119.600 0.030 0.000 3.213 5 M HA 0.410 4.968 4.480 0.131 0.000 0.278 5 M C -2.096 174.391 176.300 0.312 0.000 1.332 5 M CA -0.430 54.981 55.300 0.186 0.000 0.810 5 M CB 5.207 37.995 32.600 0.314 0.000 1.676 5 M HN 0.903 9.075 8.290 -0.023 0.104 0.463 6 G N -1.267 107.709 108.800 0.294 0.000 2.733 6 G HA2 0.557 4.743 3.960 0.250 0.000 0.297 6 G HA3 0.557 4.637 3.960 0.120 -0.048 0.297 6 G C -2.643 172.292 174.900 0.058 0.000 1.422 6 G CA -0.789 44.425 45.100 0.190 0.000 0.942 6 G HN 0.127 8.563 8.290 0.243 0.000 0.510 7 L N -3.487 117.727 121.223 -0.015 0.000 2.794 7 L HA 0.337 4.598 4.340 -0.131 0.000 0.261 7 L C -1.711 175.132 176.870 -0.044 0.000 0.989 7 L CA -1.286 53.482 54.840 -0.120 0.000 0.900 7 L CB 2.621 44.509 42.059 -0.285 0.000 1.473 7 L HN -0.259 8.081 8.230 0.025 -0.095 0.414 8 Q N 0.271 120.058 119.800 -0.023 0.000 2.333 8 Q HA -0.155 4.203 4.340 0.031 0.000 0.299 8 Q C 1.070 177.118 176.000 0.080 0.000 1.067 8 Q CA 0.802 56.636 55.803 0.052 0.000 0.943 8 Q CB 0.769 29.567 28.738 0.100 0.000 1.233 8 Q HN 0.195 8.413 8.270 -0.086 0.000 0.401 9 E N 3.926 124.159 120.200 0.056 0.000 2.097 9 E HA -0.500 3.874 4.350 0.039 0.000 0.196 9 E C 1.836 178.468 176.600 0.052 0.000 1.000 9 E CA 4.401 60.828 56.400 0.046 0.000 0.804 9 E CB 0.073 29.793 29.700 0.032 0.000 0.740 9 E HN 0.520 8.907 8.360 0.045 0.000 0.454 10 E N -2.663 117.576 120.200 0.065 0.000 2.118 10 E HA -0.268 4.091 4.350 0.016 0.000 0.195 10 E C 2.281 178.901 176.600 0.034 0.000 0.992 10 E CA 2.652 59.077 56.400 0.043 0.000 0.804 10 E CB -0.463 29.264 29.700 0.045 0.000 0.741 10 E HN 0.374 8.777 8.360 0.071 -0.000 0.458 11 F N -0.998 118.922 119.950 -0.051 0.000 2.325 11 F HA -0.301 4.188 4.527 -0.064 0.000 0.299 11 F C 1.516 177.242 175.800 -0.123 0.000 1.090 11 F CA 3.220 61.173 58.000 -0.078 0.000 1.392 11 F CB 0.264 39.218 39.000 -0.077 0.000 1.053 11 F HN -0.512 7.825 8.300 0.267 0.123 0.521 12 L N -1.123 120.139 121.223 0.064 0.000 2.027 12 L HA -0.518 3.748 4.340 -0.123 0.000 0.206 12 L C 1.903 178.765 176.870 -0.014 0.000 1.074 12 L CA 3.196 58.019 54.840 -0.028 0.000 0.745 12 L CB -0.563 41.490 42.059 -0.010 0.000 0.898 12 L HN -0.257 7.876 8.230 0.084 0.148 0.433 13 E N -0.914 119.282 120.200 -0.006 0.000 2.171 13 E HA -0.337 4.023 4.350 0.017 0.000 0.197 13 E C 2.580 179.159 176.600 -0.034 0.000 0.997 13 E CA 3.010 59.406 56.400 -0.007 0.000 0.810 13 E CB -0.407 29.288 29.700 -0.009 0.000 0.738 13 E HN -0.529 7.832 8.360 0.002 0.000 0.467 14 L N -2.032 119.136 121.223 -0.090 0.000 2.012 14 L HA -0.374 3.893 4.340 -0.122 0.000 0.210 14 L C 2.234 179.059 176.870 -0.075 0.000 1.073 14 L CA 2.914 57.670 54.840 -0.140 0.000 0.748 14 L CB -0.421 41.446 42.059 -0.320 0.000 0.891 14 L HN -0.742 7.312 8.230 -0.107 0.112 0.431 15 I N -2.666 117.879 120.570 -0.043 0.000 2.264 15 I HA -0.516 3.666 4.170 0.020 0.000 0.248 15 I C 1.337 177.478 176.117 0.041 0.000 1.111 15 I CA 3.701 65.012 61.300 0.018 0.000 1.382 15 I CB -0.259 37.769 38.000 0.047 0.000 1.060 15 I HN -0.501 7.584 8.210 -0.055 0.092 0.418 16 K N -3.150 117.272 120.400 0.037 0.000 2.211 16 K HA -0.272 4.091 4.320 0.071 0.000 0.203 16 K C 2.469 179.088 176.600 0.031 0.000 1.050 16 K CA 2.503 58.821 56.287 0.052 0.000 0.945 16 K CB -0.302 32.237 32.500 0.066 0.000 0.732 16 K HN -0.656 7.494 8.250 0.024 0.114 0.451 17 L N -2.037 119.190 121.223 0.006 0.000 2.418 17 L HA -0.146 4.196 4.340 0.003 0.000 0.218 17 L C 1.552 178.419 176.870 -0.004 0.000 1.125 17 L CA 1.892 56.729 54.840 -0.006 0.000 0.835 17 L CB 0.255 42.298 42.059 -0.027 0.000 0.953 17 L HN -0.317 7.750 8.230 -0.008 0.157 0.454 18 R N -3.068 117.434 120.500 0.002 0.000 2.313 18 R HA -0.152 4.188 4.340 0.000 0.000 0.199 18 R C 0.180 176.496 176.300 0.027 0.000 0.958 18 R CA 1.183 57.290 56.100 0.011 0.000 1.047 18 R CB -0.673 29.637 30.300 0.017 0.000 0.955 18 R HN -0.278 7.813 8.270 0.005 0.182 0.481 19 K N -2.007 118.411 120.400 0.030 0.000 2.439 19 K HA -0.144 4.203 4.320 0.044 0.000 0.197 19 K C 0.945 177.559 176.600 0.023 0.000 1.041 19 K CA 1.317 57.624 56.287 0.034 0.000 0.970 19 K CB -0.190 32.333 32.500 0.038 0.000 0.773 19 K HN -0.785 7.299 8.250 0.027 0.182 0.479 20 K N -5.012 115.398 120.400 0.016 0.000 2.520 20 K HA 0.050 4.378 4.320 0.014 0.000 0.206 20 K C -1.011 175.595 176.600 0.010 0.000 1.122 20 K CA 0.300 56.594 56.287 0.012 0.000 1.045 20 K CB 1.303 33.806 32.500 0.006 0.000 0.932 20 K HN -0.648 7.554 8.250 0.014 0.057 0.571 21 K N -1.664 118.742 120.400 0.011 0.000 4.260 21 K HA -0.028 4.296 4.320 0.008 0.000 0.295 21 K C -1.318 175.290 176.600 0.012 0.000 1.029 21 K CA -0.979 55.312 56.287 0.007 0.000 1.752 21 K CB 2.583 35.082 32.500 -0.002 0.000 3.226 21 K HN -0.773 7.330 8.250 0.014 0.156 0.891 22 I N -4.712 115.863 120.570 0.008 0.000 3.105 22 I HA 0.060 4.243 4.170 0.022 0.000 0.309 22 I C -2.086 174.036 176.117 0.008 0.000 1.438 22 I CA -1.617 59.688 61.300 0.010 0.000 0.938 22 I CB 4.138 42.136 38.000 -0.004 0.000 1.328 22 I HN -0.462 7.749 8.210 0.002 0.000 0.522 23 E N 1.815 122.022 120.200 0.012 0.000 2.302 23 E HA 0.295 4.656 4.350 0.019 0.000 0.263 23 E C -1.853 174.745 176.600 -0.004 0.000 0.897 23 E CA -1.248 55.165 56.400 0.021 0.000 0.809 23 E CB 2.829 32.564 29.700 0.057 0.000 1.270 23 E HN 0.074 8.441 8.360 0.011 0.000 0.410 24 G N 1.480 110.257 108.800 -0.038 0.000 2.547 24 G HA2 0.054 3.959 3.960 -0.092 0.000 0.291 24 G HA3 0.054 3.903 3.960 -0.185 0.000 0.291 24 G C -1.902 172.942 174.900 -0.094 0.000 1.211 24 G CA -0.960 44.078 45.100 -0.103 0.000 0.950 24 G HN 0.284 8.561 8.290 -0.021 0.000 0.504 25 R N -2.560 117.862 120.500 -0.132 0.000 4.376 25 R HA -0.072 3.963 4.340 -0.507 0.000 0.306 25 R C -1.144 175.038 176.300 -0.196 0.000 0.780 25 R CA -0.513 55.431 56.100 -0.260 0.000 1.194 25 R CB 2.307 32.510 30.300 -0.162 0.000 1.411 25 R HN 0.251 8.467 8.270 -0.090 0.000 0.525 26 L N 2.067 123.146 121.223 -0.240 0.000 2.693 26 L HA -0.160 4.170 4.340 -0.016 0.000 0.292 26 L C -1.283 175.545 176.870 -0.071 0.000 1.243 26 L CA 0.092 54.881 54.840 -0.084 0.000 0.903 26 L CB 0.547 42.596 42.059 -0.017 0.000 1.160 26 L HN -0.023 7.966 8.230 -0.402 0.000 0.496 27 Y N 5.833 126.024 120.300 -0.183 0.000 2.721 27 Y HA -0.179 4.245 4.550 -0.210 0.000 0.329 27 Y C -0.905 174.760 175.900 -0.392 0.000 1.211 27 Y CA 1.589 59.540 58.100 -0.249 0.000 1.512 27 Y CB 0.445 38.781 38.460 -0.207 0.000 1.249 27 Y HN 0.190 8.557 8.280 0.145 0.000 0.549 28 D N 4.570 124.639 120.400 -0.552 0.000 2.687 28 D HA 0.095 4.420 4.640 -0.525 0.000 0.264 28 D C 0.572 176.507 176.300 -0.608 0.000 1.091 28 D CA -1.472 52.219 54.000 -0.515 0.000 1.123 28 D CB 3.057 43.665 40.800 -0.319 0.000 1.407 28 D HN -0.348 7.675 8.370 -0.578 0.000 0.591 29 E N 0.590 120.545 120.200 -0.408 0.000 2.028 29 E HA -0.234 3.896 4.350 -0.368 0.000 0.191 29 E C 1.809 178.199 176.600 -0.350 0.000 0.988 29 E CA 4.238 60.436 56.400 -0.336 0.000 0.799 29 E CB -0.174 29.405 29.700 -0.202 0.000 0.755 29 E HN 0.290 8.462 8.360 -0.314 0.000 0.447 30 K N -2.901 117.309 120.400 -0.318 0.000 2.097 30 K HA -0.284 3.833 4.320 -0.339 0.000 0.206 30 K C 2.310 178.625 176.600 -0.474 0.000 1.049 30 K CA 2.881 58.955 56.287 -0.355 0.000 0.933 30 K CB -0.610 31.725 32.500 -0.274 0.000 0.717 30 K HN 0.088 8.175 8.250 -0.272 0.000 0.442 31 R N -0.600 119.626 120.500 -0.457 0.000 2.081 31 R HA -0.229 3.879 4.340 -0.385 0.000 0.235 31 R C 2.748 178.742 176.300 -0.511 0.000 1.131 31 R CA 2.645 58.476 56.100 -0.449 0.000 0.960 31 R CB -0.482 29.581 30.300 -0.395 0.000 0.856 31 R HN -0.234 7.701 8.270 -0.431 0.075 0.436 32 R N -0.248 119.797 120.500 -0.758 0.000 2.117 32 R HA -0.285 3.645 4.340 -0.684 0.000 0.243 32 R C 2.105 178.263 176.300 -0.236 0.000 1.143 32 R CA 2.751 58.499 56.100 -0.587 0.000 0.968 32 R CB -0.356 29.643 30.300 -0.503 0.000 0.863 32 R HN 0.131 7.724 8.270 -0.820 0.186 0.444 33 Q N -3.908 115.713 119.800 -0.299 0.000 2.245 33 Q HA -0.175 4.119 4.340 -0.077 0.000 0.201 33 Q C 0.067 175.923 176.000 -0.240 0.000 0.955 33 Q CA 1.066 56.738 55.803 -0.218 0.000 0.870 33 Q CB 0.888 29.466 28.738 -0.268 0.000 0.945 33 Q HN -0.624 7.311 8.270 -0.387 0.103 0.461 34 I N 0.164 120.464 120.570 -0.449 0.000 2.587 34 I HA -0.275 3.625 4.170 -0.450 0.000 0.284 34 I C -1.310 174.794 176.117 -0.023 0.000 1.134 34 I CA 0.952 62.021 61.300 -0.386 0.000 1.410 34 I CB -0.251 37.440 38.000 -0.515 0.000 1.392 34 I HN -0.497 7.265 8.210 -0.497 0.150 0.545 35 K N 6.546 127.030 120.400 0.141 0.000 2.400 35 K HA 0.422 4.805 4.320 0.105 0.000 0.246 35 K C -2.292 174.397 176.600 0.149 0.000 0.995 35 K CA -3.644 52.726 56.287 0.138 0.000 0.840 35 K CB 0.817 33.401 32.500 0.138 0.000 1.293 35 K HN -0.243 8.189 8.250 0.303 0.000 0.445 36 P HA 0.069 4.653 4.420 0.099 -0.105 0.252 36 P C -1.056 176.295 177.300 0.084 0.000 1.727 36 P CA 0.153 63.307 63.100 0.090 0.000 1.134 36 P CB -1.317 30.423 31.700 0.067 0.000 1.876 37 G N 3.607 112.466 108.800 0.098 0.000 4.047 37 G HA2 -0.064 3.927 3.960 0.051 0.000 0.230 37 G HA3 -0.064 3.933 3.960 0.061 0.000 0.230 37 G C -1.981 172.956 174.900 0.061 0.000 3.044 37 G CA 0.534 45.676 45.100 0.069 0.000 0.881 37 G HN -0.123 8.229 8.290 0.129 0.016 0.377 38 D N -1.523 118.921 120.400 0.074 0.000 2.970 38 D HA 0.298 4.913 4.640 -0.041 0.000 0.344 38 D C -2.633 173.686 176.300 0.031 0.000 1.365 38 D CA -0.363 53.647 54.000 0.017 0.000 0.910 38 D CB 3.014 43.823 40.800 0.014 0.000 1.445 38 D HN -0.505 7.920 8.370 0.093 0.000 0.532 39 V N -1.951 117.947 119.914 -0.028 0.000 2.925 39 V HA 0.537 4.852 4.120 0.040 -0.171 0.311 39 V C -1.743 174.348 176.094 -0.004 0.000 1.104 39 V CA -1.367 60.930 62.300 -0.006 0.000 0.954 39 V CB 3.920 35.719 31.823 -0.039 0.000 1.022 39 V HN 0.339 8.439 8.190 -0.151 0.000 0.427 40 I N 4.415 124.968 120.570 -0.028 0.000 2.411 40 I HA 0.496 4.776 4.170 -0.029 -0.127 0.284 40 I C -0.588 175.305 176.117 -0.373 0.000 1.012 40 I CA -1.307 59.901 61.300 -0.154 0.000 1.119 40 I CB 1.922 39.801 38.000 -0.201 0.000 1.261 40 I HN 1.290 9.355 8.210 -0.032 0.126 0.448 41 S N 7.546 123.083 115.700 -0.272 0.000 2.489 41 S HA 0.318 4.702 4.470 -0.144 0.000 0.277 41 S C -0.924 173.531 174.600 -0.242 0.000 1.230 41 S CA -0.473 57.611 58.200 -0.194 0.000 1.053 41 S CB 0.565 63.722 63.200 -0.072 0.000 0.955 41 S HN 1.009 9.119 8.310 -0.171 0.097 0.488 42 F N 3.038 123.027 119.950 0.064 0.000 2.450 42 F HA 0.287 4.958 4.527 0.059 -0.108 0.332 42 F C 0.226 176.053 175.800 0.045 0.000 1.093 42 F CA -1.694 56.342 58.000 0.059 0.000 1.003 42 F CB 2.381 41.422 39.000 0.069 0.000 1.151 42 F HN 0.381 8.759 8.300 0.130 0.000 0.474 43 E N 0.214 120.566 120.200 0.252 0.000 2.328 43 E HA -0.536 3.884 4.350 0.117 0.000 0.233 43 E C 0.897 177.556 176.600 0.099 0.000 1.219 43 E CA 1.443 57.928 56.400 0.141 0.000 0.717 43 E CB -2.553 27.218 29.700 0.119 0.000 1.210 43 E HN 0.984 9.401 8.360 0.290 0.117 0.381 44 G N -2.155 106.696 108.800 0.084 0.000 3.757 44 G HA2 -0.342 3.639 3.960 0.036 0.000 0.215 44 G HA3 -0.342 3.644 3.960 0.045 0.000 0.215 44 G C -1.196 173.730 174.900 0.044 0.000 1.411 44 G CA 0.609 45.739 45.100 0.050 0.000 0.896 44 G HN 0.081 8.422 8.290 0.091 0.003 0.581 45 G N 0.592 109.430 108.800 0.062 0.000 5.310 45 G HA2 0.086 4.079 3.960 0.054 0.000 0.203 45 G HA3 0.086 4.069 3.960 0.038 0.000 0.203 45 G C -0.813 174.134 174.900 0.077 0.000 0.800 45 G CA -0.122 45.012 45.100 0.058 0.000 0.754 45 G HN -0.609 7.671 8.290 0.074 0.054 0.308 46 K N 0.054 120.518 120.400 0.106 0.000 2.076 46 K HA -0.056 4.305 4.320 0.068 0.000 0.204 46 K C -0.369 176.309 176.600 0.130 0.000 1.051 46 K CA 0.749 57.096 56.287 0.100 0.000 0.949 46 K CB 0.813 33.369 32.500 0.094 0.000 0.726 46 K HN 0.226 8.552 8.250 0.126 0.000 0.443 47 L N -0.271 121.082 121.223 0.217 0.000 2.446 47 L HA 0.201 4.656 4.340 0.192 0.000 0.268 47 L C -2.455 174.611 176.870 0.327 0.000 0.975 47 L CA -1.058 53.950 54.840 0.279 0.000 0.848 47 L CB 1.468 43.703 42.059 0.293 0.000 1.225 47 L HN -0.801 7.590 8.230 0.269 0.000 0.410 48 K N 6.818 127.333 120.400 0.192 0.000 2.185 48 K HA 0.544 5.077 4.320 0.049 -0.184 0.269 48 K C -0.847 175.832 176.600 0.131 0.000 0.987 48 K CA -2.189 54.164 56.287 0.109 0.000 0.865 48 K CB 1.220 33.757 32.500 0.062 0.000 1.090 48 K HN 0.011 8.358 8.250 0.162 0.000 0.450 49 V N -3.653 116.312 119.914 0.086 0.000 3.007 49 V HA 0.554 4.878 4.120 0.122 -0.130 0.311 49 V C -2.378 173.759 176.094 0.072 0.000 1.120 49 V CA -3.100 59.270 62.300 0.117 0.000 0.980 49 V CB 4.121 36.077 31.823 0.223 0.000 1.033 49 V HN 0.453 8.638 8.190 -0.008 0.000 0.429 50 R N 2.968 123.519 120.500 0.084 0.000 2.483 50 R HA 0.460 4.951 4.340 0.081 -0.102 0.303 50 R C -0.907 175.447 176.300 0.089 0.000 0.987 50 R CA -1.461 54.685 56.100 0.077 0.000 0.881 50 R CB 2.630 32.964 30.300 0.055 0.000 1.177 50 R HN -0.199 8.126 8.270 0.091 0.000 0.451 51 V N 8.229 128.207 119.914 0.108 0.000 2.720 51 V HA -0.364 3.814 4.120 0.097 0.000 0.307 51 V C -0.220 175.922 176.094 0.080 0.000 1.071 51 V CA 2.246 64.607 62.300 0.101 0.000 1.199 51 V CB 0.072 31.968 31.823 0.121 0.000 0.900 51 V HN 0.628 8.898 8.190 0.134 0.000 0.494 52 K N 7.401 127.843 120.400 0.070 0.000 2.306 52 K HA 0.050 4.403 4.320 0.054 0.000 0.200 52 K C -0.805 175.826 176.600 0.053 0.000 1.083 52 K CA -0.090 56.231 56.287 0.057 0.000 0.959 52 K CB 2.787 35.318 32.500 0.052 0.000 0.994 52 K HN 0.043 8.336 8.250 0.072 0.000 0.492 53 A N -2.233 120.621 122.820 0.055 0.000 2.583 53 A HA 0.249 4.597 4.320 0.048 0.000 0.292 53 A C -2.864 174.750 177.584 0.050 0.000 1.045 53 A CA -0.162 51.904 52.037 0.048 0.000 0.672 53 A CB 2.531 21.555 19.000 0.040 0.000 1.283 53 A HN -0.660 7.526 8.150 0.060 0.000 0.419 54 I N -0.574 120.019 120.570 0.039 0.000 2.493 54 I HA 0.278 4.474 4.170 0.043 0.000 0.298 54 I C -1.654 174.466 176.117 0.005 0.000 0.998 54 I CA -1.443 59.874 61.300 0.027 0.000 1.137 54 I CB 2.390 40.408 38.000 0.029 0.000 1.310 54 I HN 0.174 8.403 8.210 0.032 0.000 0.445 55 R N 5.850 126.360 120.500 0.018 0.000 2.836 55 R HA 0.375 4.696 4.340 -0.031 0.000 0.269 55 R C -2.163 174.157 176.300 0.033 0.000 1.010 55 R CA -1.975 54.150 56.100 0.041 0.000 0.930 55 R CB 3.726 34.155 30.300 0.215 0.000 1.218 55 R HN -0.097 8.190 8.270 0.028 0.000 0.473 56 V N -1.775 118.120 119.914 -0.031 0.000 2.841 56 V HA 0.460 4.799 4.120 0.078 -0.172 0.310 56 V C -1.582 174.473 176.094 -0.066 0.000 1.090 56 V CA -0.884 61.408 62.300 -0.014 0.000 0.930 56 V CB 2.925 34.656 31.823 -0.153 0.000 1.014 56 V HN 0.145 8.241 8.190 -0.157 0.000 0.425 57 Y N 4.150 124.392 120.300 -0.096 0.000 2.790 57 Y HA 0.237 4.750 4.550 -0.062 0.000 0.323 57 Y C 0.228 176.075 175.900 -0.087 0.000 1.230 57 Y CA -1.645 56.410 58.100 -0.076 0.000 1.121 57 Y CB 2.890 41.313 38.460 -0.062 0.000 1.328 57 Y HN 0.856 9.172 8.280 0.239 0.107 0.514 58 N N -1.421 117.341 118.700 0.102 0.000 2.173 58 N HA -0.157 4.578 4.740 -0.008 0.000 0.184 58 N C -0.240 175.247 175.510 -0.040 0.000 1.025 58 N CA 2.801 55.861 53.050 0.017 0.000 0.852 58 N CB 0.605 39.105 38.487 0.021 0.000 0.998 58 N HN 0.354 8.831 8.380 0.162 0.000 0.427 59 S N -7.316 108.357 115.700 -0.045 0.000 2.683 59 S HA 0.057 4.283 4.470 -0.406 0.000 0.269 59 S C -0.710 173.795 174.600 -0.158 0.000 1.165 59 S CA -0.406 57.662 58.200 -0.221 0.000 0.840 59 S CB 1.668 64.786 63.200 -0.136 0.000 1.169 59 S HN -0.738 7.599 8.310 0.046 0.000 0.490 60 F N 2.159 122.149 119.950 0.066 0.000 2.171 60 F HA -0.288 4.208 4.527 -0.052 0.000 0.300 60 F C 1.662 177.506 175.800 0.074 0.000 1.090 60 F CA 4.020 62.057 58.000 0.062 0.000 1.293 60 F CB -0.416 38.731 39.000 0.244 0.000 1.013 60 F HN 0.535 8.455 8.300 -0.634 0.000 0.486 61 R N -0.512 120.137 120.500 0.248 0.000 2.080 61 R HA -0.432 4.011 4.340 0.172 0.000 0.236 61 R C 1.887 178.254 176.300 0.111 0.000 1.137 61 R CA 4.097 60.293 56.100 0.160 0.000 0.943 61 R CB -0.750 29.623 30.300 0.122 0.000 0.846 61 R HN 0.199 8.608 8.270 0.237 0.004 0.431 62 E N -1.317 118.945 120.200 0.102 0.000 2.204 62 E HA -0.271 4.145 4.350 0.110 0.000 0.194 62 E C 2.623 179.293 176.600 0.117 0.000 0.989 62 E CA 3.758 60.235 56.400 0.127 0.000 0.824 62 E CB -0.539 29.258 29.700 0.161 0.000 0.756 62 E HN 0.361 8.777 8.360 0.092 0.000 0.477 63 M N 0.033 119.623 119.600 -0.016 0.000 2.123 63 M HA -0.294 3.770 4.480 -0.695 0.000 0.263 63 M C 2.485 178.706 176.300 -0.131 0.000 1.069 63 M CA 4.127 59.233 55.300 -0.325 0.000 1.133 63 M CB 0.185 32.565 32.600 -0.368 0.000 1.356 63 M HN -0.169 8.007 8.290 0.024 0.128 0.415 64 L N -1.934 119.297 121.223 0.013 0.000 2.156 64 L HA -0.351 4.077 4.340 0.021 -0.076 0.208 64 L C 2.285 179.177 176.870 0.038 0.000 1.095 64 L CA 2.650 57.518 54.840 0.046 0.000 0.770 64 L CB -0.614 41.510 42.059 0.109 0.000 0.914 64 L HN 0.832 8.989 8.230 0.079 0.121 0.439 65 E N -2.218 118.013 120.200 0.052 0.000 2.076 65 E HA -0.213 4.164 4.350 0.044 0.000 0.190 65 E C 2.026 178.661 176.600 0.059 0.000 0.979 65 E CA 2.553 58.985 56.400 0.054 0.000 0.807 65 E CB -0.133 29.604 29.700 0.062 0.000 0.761 65 E HN 0.302 8.573 8.360 0.063 0.127 0.454 66 K N -1.978 118.471 120.400 0.083 0.000 2.020 66 K HA -0.101 4.277 4.320 0.097 0.000 0.206 66 K C 1.617 178.274 176.600 0.095 0.000 1.038 66 K CA 1.970 58.331 56.287 0.122 0.000 0.947 66 K CB 0.413 33.059 32.500 0.244 0.000 0.744 66 K HN -0.068 8.096 8.250 0.085 0.137 0.442 67 E N -2.594 117.637 120.200 0.051 0.000 2.031 67 E HA -0.169 4.221 4.350 0.066 0.000 0.193 67 E C 0.183 176.787 176.600 0.006 0.000 0.994 67 E CA 0.805 57.208 56.400 0.006 0.000 0.800 67 E CB 1.185 30.803 29.700 -0.138 0.000 0.752 67 E HN 0.002 8.264 8.360 -0.008 0.094 0.447 68 G N -3.583 105.216 108.800 -0.002 0.000 2.760 68 G HA2 -0.118 3.936 3.960 0.016 0.000 0.540 68 G HA3 -0.118 3.846 3.960 0.008 0.000 0.540 68 G C -0.200 174.705 174.900 0.009 0.000 1.476 68 G CA -0.823 44.282 45.100 0.008 0.000 0.949 68 G HN -0.469 7.616 8.290 -0.014 0.196 0.633 69 L N 1.806 123.039 121.223 0.016 0.000 1.961 69 L HA -0.152 4.216 4.340 0.046 0.000 0.210 69 L C 0.700 177.570 176.870 0.001 0.000 1.072 69 L CA 2.586 57.437 54.840 0.018 0.000 0.749 69 L CB 0.445 42.508 42.059 0.006 0.000 0.889 69 L HN 0.035 8.274 8.230 0.015 0.000 0.432 70 E N -3.890 116.303 120.200 -0.012 0.000 2.409 70 E HA -0.235 4.264 4.350 -0.035 -0.170 0.198 70 E C 0.100 176.689 176.600 -0.018 0.000 1.024 70 E CA 2.134 58.520 56.400 -0.023 0.000 0.861 70 E CB -0.752 28.934 29.700 -0.023 0.000 0.788 70 E HN 0.417 8.772 8.360 -0.009 0.000 0.521 71 N N -4.817 113.878 118.700 -0.008 0.000 2.322 71 N HA -0.092 4.643 4.740 -0.008 0.000 0.194 71 N C -0.722 174.785 175.510 -0.006 0.000 1.126 71 N CA 1.699 54.745 53.050 -0.006 0.000 0.845 71 N CB 0.417 38.904 38.487 -0.001 0.000 0.976 71 N HN -0.030 8.234 8.380 -0.003 0.114 0.475 72 V N -2.608 117.306 119.914 0.000 0.000 3.177 72 V HA 0.151 4.387 4.120 0.002 -0.115 0.219 72 V C -1.884 174.224 176.094 0.022 0.000 1.344 72 V CA 1.201 63.511 62.300 0.016 0.000 1.324 72 V CB 3.104 34.948 31.823 0.035 0.000 1.165 72 V HN -0.096 7.902 8.190 0.001 0.192 0.510 73 L N -0.364 120.870 121.223 0.017 0.000 2.337 73 L HA 0.552 4.850 4.340 -0.069 0.000 0.269 73 L C -2.927 173.888 176.870 -0.092 0.000 1.018 73 L CA -3.068 51.745 54.840 -0.045 0.000 0.876 73 L CB 2.621 44.645 42.059 -0.060 0.000 1.236 73 L HN 0.395 8.526 8.230 0.021 0.113 0.436 74 P HA 0.091 4.462 4.420 -0.081 0.000 0.280 74 P C -0.096 177.129 177.300 -0.125 0.000 1.300 74 P CA -0.004 63.033 63.100 -0.105 0.000 0.785 74 P CB -0.060 31.579 31.700 -0.102 0.000 0.874 75 G N 3.357 112.097 108.800 -0.101 0.000 2.352 75 G HA2 -0.209 3.704 3.960 -0.079 0.000 0.204 75 G HA3 -0.209 3.683 3.960 -0.113 0.000 0.204 75 G C -0.480 174.359 174.900 -0.102 0.000 1.004 75 G CA -0.688 44.353 45.100 -0.099 0.000 0.648 75 G HN -0.005 8.235 8.290 -0.083 0.000 0.491 76 V N 1.255 121.096 119.914 -0.121 0.000 2.992 76 V HA -0.272 3.754 4.120 -0.156 0.000 0.294 76 V C 0.247 176.283 176.094 -0.097 0.000 1.254 76 V CA 1.635 63.855 62.300 -0.133 0.000 1.359 76 V CB 0.421 32.154 31.823 -0.150 0.000 0.914 76 V HN -0.609 7.443 8.190 -0.128 0.061 0.519 77 K N 4.551 124.893 120.400 -0.097 0.000 2.166 77 K HA -0.045 4.238 4.320 -0.061 0.000 0.201 77 K C -0.323 176.241 176.600 -0.061 0.000 1.052 77 K CA 1.279 57.523 56.287 -0.071 0.000 0.969 77 K CB 0.511 32.971 32.500 -0.066 0.000 0.761 77 K HN 0.325 8.505 8.250 -0.116 0.000 0.459 78 S N -4.267 111.389 115.700 -0.073 0.000 2.615 78 S HA 0.119 4.562 4.470 -0.044 0.000 0.268 78 S C -0.520 174.042 174.600 -0.064 0.000 1.146 78 S CA -0.903 57.264 58.200 -0.055 0.000 0.818 78 S CB 2.228 65.403 63.200 -0.041 0.000 1.111 78 S HN -0.713 7.539 8.310 -0.097 0.000 0.465 79 I N 3.706 124.255 120.570 -0.035 0.000 2.208 79 I HA -0.523 3.635 4.170 -0.020 0.000 0.245 79 I C 1.635 177.733 176.117 -0.032 0.000 1.097 79 I CA 3.561 64.850 61.300 -0.017 0.000 1.363 79 I CB -0.299 37.711 38.000 0.016 0.000 1.051 79 I HN 0.530 8.727 8.210 -0.022 0.000 0.413 80 E N -0.382 119.800 120.200 -0.029 0.000 2.077 80 E HA -0.386 3.961 4.350 -0.005 0.000 0.193 80 E C 2.363 178.915 176.600 -0.081 0.000 0.989 80 E CA 3.854 60.236 56.400 -0.031 0.000 0.800 80 E CB -0.798 28.890 29.700 -0.019 0.000 0.746 80 E HN 0.368 8.717 8.360 -0.023 -0.003 0.452 81 E N -1.515 118.623 120.200 -0.103 0.000 2.110 81 E HA -0.235 4.039 4.350 -0.126 0.000 0.193 81 E C 2.270 178.712 176.600 -0.263 0.000 0.988 81 E CA 2.796 59.107 56.400 -0.148 0.000 0.804 81 E CB -0.362 29.263 29.700 -0.125 0.000 0.745 81 E HN 0.259 8.485 8.360 -0.084 0.084 0.458 82 G N -0.426 108.194 108.800 -0.300 0.000 2.446 82 G HA2 -0.283 3.287 3.960 -0.650 0.000 0.217 82 G HA3 -0.283 3.413 3.960 -0.442 0.000 0.217 82 G C 1.342 175.707 174.900 -0.891 0.000 1.168 82 G CA 2.036 46.793 45.100 -0.571 0.000 0.771 82 G HN 0.290 8.270 8.290 -0.202 0.189 0.551 83 I N 2.110 122.438 120.570 -0.404 0.000 2.208 83 I HA -0.572 3.507 4.170 -0.151 0.000 0.245 83 I C 1.931 177.873 176.117 -0.290 0.000 1.097 83 I CA 3.913 65.088 61.300 -0.209 0.000 1.363 83 I CB 0.010 38.064 38.000 0.089 0.000 1.051 83 I HN -0.149 7.939 8.210 -0.203 0.000 0.413 84 Q N -1.604 118.047 119.800 -0.248 0.000 2.135 84 Q HA -0.309 3.970 4.340 -0.100 0.000 0.204 84 Q C 2.504 178.346 176.000 -0.264 0.000 0.981 84 Q CA 3.381 59.074 55.803 -0.183 0.000 0.856 84 Q CB -0.779 27.879 28.738 -0.133 0.000 0.902 84 Q HN -0.363 7.694 8.270 -0.222 0.079 0.425 85 V N 0.236 119.864 119.914 -0.476 0.000 2.343 85 V HA -0.394 3.546 4.120 -0.300 0.000 0.247 85 V C 2.190 177.901 176.094 -0.638 0.000 1.051 85 V CA 3.907 65.875 62.300 -0.552 0.000 1.036 85 V CB -0.524 30.859 31.823 -0.734 0.000 0.654 85 V HN -0.466 7.265 8.190 -0.576 0.114 0.451 86 Y N -1.861 118.000 120.300 -0.731 0.000 2.395 86 Y HA -0.184 3.148 4.550 -2.029 0.000 0.293 86 Y C 2.515 178.027 175.900 -0.645 0.000 1.123 86 Y CA 1.224 58.605 58.100 -1.198 0.000 1.227 86 Y CB -1.434 36.093 38.460 -1.555 0.000 1.012 86 Y HN -0.326 7.220 8.280 -1.070 0.092 0.552 87 R N 1.228 121.630 120.500 -0.164 0.000 2.075 87 R HA -0.071 4.484 4.340 0.160 -0.119 0.226 87 R C 2.067 178.389 176.300 0.036 0.000 1.114 87 R CA 1.547 57.667 56.100 0.034 0.000 0.972 87 R CB -0.489 29.838 30.300 0.045 0.000 0.869 87 R HN 0.274 8.174 8.270 -0.227 0.233 0.437 88 R N -2.140 118.368 120.500 0.012 0.000 2.092 88 R HA -0.265 4.095 4.340 0.034 0.000 0.231 88 R C 2.261 178.609 176.300 0.081 0.000 1.119 88 R CA 2.949 59.087 56.100 0.063 0.000 0.970 88 R CB -0.075 30.286 30.300 0.102 0.000 0.864 88 R HN -0.049 8.093 8.270 -0.042 0.102 0.440 89 F N -3.177 116.634 119.950 -0.231 0.000 2.123 89 F HA -0.105 4.398 4.527 -0.040 0.000 0.289 89 F C 0.523 176.398 175.800 0.124 0.000 1.099 89 F CA 2.573 60.480 58.000 -0.155 0.000 1.234 89 F CB 0.902 39.630 39.000 -0.454 0.000 1.034 89 F HN -0.760 7.633 8.300 0.155 0.000 0.479 90 Y N -3.322 117.155 120.300 0.294 0.000 2.323 90 Y HA 0.052 4.711 4.550 0.181 0.000 0.331 90 Y C -0.938 175.085 175.900 0.205 0.000 1.092 90 Y CA -3.221 55.017 58.100 0.230 0.000 1.150 90 Y CB 0.108 38.742 38.460 0.290 0.000 1.200 90 Y HN 0.019 7.941 8.280 -0.374 0.134 0.472 91 D N 1.909 122.493 120.400 0.308 0.000 2.382 91 D HA -0.051 4.696 4.640 0.177 0.000 0.240 91 D C 0.985 177.428 176.300 0.239 0.000 1.146 91 D CA 0.495 54.623 54.000 0.212 0.000 0.897 91 D CB 1.089 41.980 40.800 0.151 0.000 1.197 91 D HN 0.138 8.679 8.370 0.284 0.000 0.432 92 E N 1.850 122.163 120.200 0.187 0.000 2.112 92 E HA -0.332 4.162 4.350 0.239 0.000 0.190 92 E C 1.686 178.370 176.600 0.139 0.000 0.979 92 E CA 4.169 60.676 56.400 0.179 0.000 0.814 92 E CB 0.144 29.928 29.700 0.140 0.000 0.762 92 E HN 0.562 9.012 8.360 0.150 0.000 0.460 93 E N 0.045 120.316 120.200 0.117 0.000 2.017 93 E HA -0.235 4.163 4.350 0.080 0.000 0.193 93 E C 2.324 178.992 176.600 0.114 0.000 0.997 93 E CA 2.900 59.357 56.400 0.096 0.000 0.804 93 E CB -0.834 28.914 29.700 0.079 0.000 0.757 93 E HN 0.307 8.735 8.360 0.114 0.000 0.448 94 K N -1.206 119.276 120.400 0.137 0.000 2.032 94 K HA -0.308 4.119 4.320 0.179 0.000 0.209 94 K C 2.232 178.943 176.600 0.186 0.000 1.048 94 K CA 3.086 59.471 56.287 0.164 0.000 0.927 94 K CB -0.527 32.057 32.500 0.140 0.000 0.712 94 K HN -0.072 8.259 8.250 0.134 0.000 0.441 95 E N -0.618 119.685 120.200 0.173 0.000 2.038 95 E HA -0.310 4.109 4.350 0.115 0.000 0.195 95 E C 2.518 179.159 176.600 0.068 0.000 1.000 95 E CA 3.003 59.477 56.400 0.123 0.000 0.803 95 E CB -0.264 29.533 29.700 0.162 0.000 0.750 95 E HN -0.622 7.856 8.360 0.196 0.000 0.448 96 K N -3.423 117.020 120.400 0.071 0.000 2.283 96 K HA -0.208 4.118 4.320 0.010 0.000 0.202 96 K C 2.044 178.665 176.600 0.034 0.000 1.048 96 K CA 2.232 58.541 56.287 0.038 0.000 0.948 96 K CB -0.241 32.284 32.500 0.041 0.000 0.742 96 K HN 0.186 8.378 8.250 0.095 0.116 0.458 97 K N -1.620 118.826 120.400 0.077 0.000 1.973 97 K HA -0.216 4.092 4.320 -0.020 0.000 0.210 97 K C 1.612 178.185 176.600 -0.044 0.000 1.045 97 K CA 2.925 59.236 56.287 0.040 0.000 0.937 97 K CB 0.546 33.132 32.500 0.144 0.000 0.721 97 K HN -0.275 7.787 8.250 0.117 0.258 0.438 98 Y N -4.683 115.627 120.300 0.018 0.000 2.351 98 Y HA -0.066 4.499 4.550 0.024 0.000 0.291 98 Y C 0.306 176.196 175.900 -0.016 0.000 1.153 98 Y CA 1.237 59.351 58.100 0.024 0.000 1.193 98 Y CB 1.565 40.072 38.460 0.078 0.000 1.187 98 Y HN -0.307 8.208 8.280 0.392 0.000 0.524 99 G N -3.365 105.519 108.800 0.140 0.000 2.178 99 G HA2 -0.164 4.020 3.960 -0.080 0.000 0.147 99 G HA3 -0.164 3.787 3.960 -0.016 0.000 0.147 99 G C -2.291 172.542 174.900 -0.112 0.000 1.245 99 G CA -0.545 44.541 45.100 -0.022 0.000 1.275 99 G HN -0.781 7.619 8.290 0.184 0.000 0.491 100 V N 1.327 121.174 119.914 -0.111 0.000 2.971 100 V HA 0.393 4.451 4.120 -0.104 0.000 0.309 100 V C -2.014 174.074 176.094 -0.009 0.000 1.130 100 V CA -2.192 60.031 62.300 -0.127 0.000 0.964 100 V CB 3.863 35.501 31.823 -0.310 0.000 1.029 100 V HN -0.398 7.759 8.190 -0.055 0.000 0.427 101 V N -1.070 118.839 119.914 -0.009 0.000 2.462 101 V HA 0.526 4.804 4.120 0.081 -0.109 0.288 101 V C -1.238 174.860 176.094 0.006 0.000 1.020 101 V CA -2.114 60.189 62.300 0.003 0.000 0.857 101 V CB 2.336 34.087 31.823 -0.120 0.000 1.013 101 V HN -0.342 7.839 8.190 -0.015 0.000 0.431 102 A N 6.391 129.220 122.820 0.016 0.000 2.545 102 A HA -0.009 4.373 4.320 -0.069 -0.103 0.297 102 A C -0.376 177.227 177.584 0.032 0.000 1.340 102 A CA -0.224 51.792 52.037 -0.036 0.000 1.016 102 A CB -0.478 18.434 19.000 -0.146 0.000 1.122 102 A HN 0.206 8.432 8.150 0.126 0.000 0.537 103 I N 4.011 124.598 120.570 0.028 0.000 2.308 103 I HA -0.167 4.037 4.170 0.056 0.000 0.293 103 I C -0.622 175.528 176.117 0.055 0.000 1.078 103 I CA -0.028 61.303 61.300 0.050 0.000 1.292 103 I CB 0.115 38.149 38.000 0.057 0.000 1.423 103 I HN -0.145 8.073 8.210 0.014 0.000 0.493 104 E N 9.046 129.280 120.200 0.058 0.000 2.220 104 E HA -0.022 4.360 4.350 0.052 0.000 0.272 104 E C -1.371 175.271 176.600 0.071 0.000 1.099 104 E CA -0.276 56.159 56.400 0.058 0.000 0.907 104 E CB 0.714 30.448 29.700 0.055 0.000 1.022 104 E HN -0.330 8.066 8.360 0.060 0.000 0.428 105 I N 0.929 121.547 120.570 0.080 0.000 2.562 105 I HA 0.399 4.629 4.170 0.100 0.000 0.301 105 I C -1.794 174.378 176.117 0.092 0.000 1.003 105 I CA -2.859 58.503 61.300 0.103 0.000 1.127 105 I CB 2.679 40.766 38.000 0.145 0.000 1.304 105 I HN -0.216 8.039 8.210 0.073 0.000 0.446 106 E N -0.903 119.355 120.200 0.095 0.000 2.343 106 E HA 0.474 4.870 4.350 0.078 0.000 0.260 106 E C -2.291 174.364 176.600 0.093 0.000 0.908 106 E CA -2.889 53.559 56.400 0.081 0.000 0.814 106 E CB 1.267 31.003 29.700 0.060 0.000 1.302 106 E HN -0.208 8.214 8.360 0.103 0.000 0.408 107 P HA 0.204 4.886 4.420 0.126 -0.187 0.276 107 P C -0.725 176.631 177.300 0.094 0.000 1.264 107 P CA -0.481 62.690 63.100 0.119 0.000 0.769 107 P CB 0.441 32.226 31.700 0.141 0.000 0.840 108 L N -0.825 120.448 121.223 0.084 0.000 3.029 108 L HA 0.426 4.802 4.340 0.061 0.000 0.231 108 L C -0.208 176.714 176.870 0.085 0.000 1.327 108 L CA -0.422 54.459 54.840 0.069 0.000 1.166 108 L CB -1.890 40.199 42.059 0.050 0.000 1.532 108 L HN 0.199 8.479 8.230 0.084 0.000 0.473 109 E N 0.677 120.948 120.200 0.118 0.000 2.399 109 E HA 0.033 4.454 4.350 0.117 0.000 0.205 109 E C -0.851 175.900 176.600 0.251 0.000 0.906 109 E CA 0.054 56.541 56.400 0.145 0.000 0.998 109 E CB 1.699 31.479 29.700 0.132 0.000 1.002 109 E HN -0.064 8.301 8.360 0.125 0.070 0.501 110 Y N 0.000 120.320 120.300 0.034 0.000 2.660 110 Y HA 0.000 4.564 4.550 0.023 0.000 0.201 110 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 110 Y CB 0.000 38.476 38.460 0.026 0.000 1.050 110 Y HN 0.000 8.392 8.280 0.186 0.000 0.758