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 2wwv_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEELEEVVMG LIINSGQARS LAYAALKQAK QGDFAAAKAM MDQSRMALNE DATA SEQUENCE AHLVQTKLIE GDAGEGKMKV SLVLVEAQLH LMTSMLAREL ITELIELHEK DATA SEQUENCE LKA 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 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 E N -0.212 119.982 120.200 -0.010 0.000 2.223 2 E HA -0.587 3.757 4.350 -0.010 0.000 0.249 2 E C 1.793 178.386 176.600 -0.011 0.000 1.008 2 E CA 4.512 60.907 56.400 -0.010 0.000 0.975 2 E CB -0.234 29.461 29.700 -0.008 0.000 0.901 2 E HN 0.591 8.946 8.360 -0.009 0.000 0.537 3 E N -1.292 118.902 120.200 -0.011 0.000 2.006 3 E HA -0.195 4.148 4.350 -0.011 0.000 0.192 3 E C 2.271 178.862 176.600 -0.014 0.000 0.993 3 E CA 2.813 59.206 56.400 -0.011 0.000 0.808 3 E CB -0.478 29.216 29.700 -0.010 0.000 0.764 3 E HN -0.008 8.347 8.360 -0.009 0.000 0.449 4 L N -1.434 119.781 121.223 -0.014 0.000 2.064 4 L HA -0.431 3.898 4.340 -0.018 0.000 0.216 4 L C 2.419 179.276 176.870 -0.021 0.000 1.077 4 L CA 2.890 57.719 54.840 -0.017 0.000 0.766 4 L CB -0.774 41.275 42.059 -0.016 0.000 0.890 4 L HN -0.098 8.125 8.230 -0.013 0.000 0.435 5 E N -1.122 119.066 120.200 -0.020 0.000 2.046 5 E HA -0.467 3.867 4.350 -0.026 0.000 0.190 5 E C 2.048 178.632 176.600 -0.026 0.000 0.982 5 E CA 3.312 59.699 56.400 -0.023 0.000 0.800 5 E CB 0.023 29.711 29.700 -0.019 0.000 0.756 5 E HN 0.788 9.002 8.360 -0.017 0.135 0.449 6 E N -0.222 119.966 120.200 -0.021 0.000 2.150 6 E HA -0.222 4.114 4.350 -0.023 0.000 0.193 6 E C 2.493 179.080 176.600 -0.023 0.000 0.985 6 E CA 2.468 58.856 56.400 -0.021 0.000 0.814 6 E CB -0.395 29.295 29.700 -0.015 0.000 0.752 6 E HN -0.457 7.824 8.360 -0.018 0.068 0.466 7 V N 0.608 120.509 119.914 -0.022 0.000 2.358 7 V HA -0.403 3.707 4.120 -0.018 0.000 0.246 7 V C 1.956 178.032 176.094 -0.029 0.000 1.047 7 V CA 4.497 66.784 62.300 -0.022 0.000 1.035 7 V CB -0.377 31.435 31.823 -0.019 0.000 0.658 7 V HN 0.837 8.796 8.190 -0.020 0.219 0.452 8 V N 0.663 120.556 119.914 -0.036 0.000 2.343 8 V HA -0.567 3.524 4.120 -0.047 0.000 0.247 8 V C 1.696 177.749 176.094 -0.068 0.000 1.051 8 V CA 5.063 67.332 62.300 -0.051 0.000 1.036 8 V CB -0.438 31.353 31.823 -0.053 0.000 0.654 8 V HN -0.029 7.961 8.190 -0.032 0.181 0.451 9 M N -0.757 118.808 119.600 -0.059 0.000 2.108 9 M HA -0.471 3.957 4.480 -0.087 0.000 0.261 9 M C 2.310 178.580 176.300 -0.050 0.000 1.066 9 M CA 4.528 59.790 55.300 -0.062 0.000 1.107 9 M CB -0.498 32.075 32.600 -0.044 0.000 1.356 9 M HN -0.195 8.067 8.290 -0.047 0.000 0.406 10 G N -1.030 107.750 108.800 -0.034 0.000 2.418 10 G HA2 -0.329 3.621 3.960 -0.016 0.000 0.217 10 G HA3 -0.329 3.621 3.960 -0.017 0.000 0.217 10 G C 0.995 175.884 174.900 -0.018 0.000 1.158 10 G CA 2.021 47.109 45.100 -0.021 0.000 0.771 10 G HN -0.197 7.993 8.290 -0.032 0.080 0.545 11 L N 2.059 123.267 121.223 -0.025 0.000 2.046 11 L HA -0.417 3.924 4.340 0.002 0.000 0.208 11 L C 2.122 178.982 176.870 -0.017 0.000 1.077 11 L CA 3.361 58.193 54.840 -0.014 0.000 0.747 11 L CB -0.237 41.810 42.059 -0.020 0.000 0.896 11 L HN 0.207 8.236 8.230 -0.032 0.182 0.432 12 I N -0.233 120.290 120.570 -0.078 0.000 2.179 12 I HA -0.388 3.701 4.170 -0.136 0.000 0.242 12 I C 2.811 178.913 176.117 -0.026 0.000 1.088 12 I CA 3.242 64.454 61.300 -0.146 0.000 1.357 12 I CB -1.126 36.676 38.000 -0.329 0.000 1.051 12 I HN 0.622 8.664 8.210 -0.092 0.113 0.409 13 I N 0.016 120.571 120.570 -0.026 0.000 2.179 13 I HA -0.554 3.624 4.170 0.013 0.000 0.242 13 I C 2.100 178.232 176.117 0.025 0.000 1.088 13 I CA 3.533 64.836 61.300 0.004 0.000 1.357 13 I CB -1.407 36.590 38.000 -0.005 0.000 1.051 13 I HN 0.503 8.686 8.210 -0.044 0.000 0.409 14 N N 0.517 119.230 118.700 0.022 0.000 2.069 14 N HA -0.329 4.428 4.740 0.028 0.000 0.191 14 N C 2.401 177.941 175.510 0.050 0.000 1.031 14 N CA 3.332 56.401 53.050 0.032 0.000 0.852 14 N CB -0.293 38.210 38.487 0.027 0.000 1.018 14 N HN 0.414 8.620 8.380 0.009 0.180 0.423 15 S N 0.335 116.076 115.700 0.069 0.000 2.370 15 S HA -0.300 4.217 4.470 0.079 0.000 0.226 15 S C 2.036 176.693 174.600 0.095 0.000 1.033 15 S CA 3.578 61.835 58.200 0.096 0.000 1.011 15 S CB -0.436 62.856 63.200 0.154 0.000 0.852 15 S HN 0.529 8.758 8.310 0.060 0.118 0.457 16 G N 1.041 109.906 108.800 0.109 0.000 2.418 16 G HA2 -0.328 3.685 3.960 0.089 0.000 0.217 16 G HA3 -0.328 3.684 3.960 0.087 0.000 0.217 16 G C 1.129 176.063 174.900 0.056 0.000 1.158 16 G CA 1.866 47.019 45.100 0.088 0.000 0.771 16 G HN 0.240 8.418 8.290 0.112 0.179 0.545 17 Q N 2.617 122.446 119.800 0.049 0.000 2.084 17 Q HA -0.308 4.055 4.340 0.039 0.000 0.202 17 Q C 2.158 178.185 176.000 0.045 0.000 0.978 17 Q CA 2.509 58.336 55.803 0.041 0.000 0.844 17 Q CB -0.602 28.156 28.738 0.033 0.000 0.898 17 Q HN 0.331 8.450 8.270 0.049 0.180 0.426 18 A N 0.859 123.707 122.820 0.047 0.000 1.865 18 A HA -0.327 4.018 4.320 0.042 0.000 0.217 18 A C 1.900 179.515 177.584 0.051 0.000 1.191 18 A CA 3.207 55.272 52.037 0.047 0.000 0.623 18 A CB -0.725 18.304 19.000 0.049 0.000 0.826 18 A HN 0.402 8.396 8.150 0.050 0.186 0.444 19 R N -1.388 119.144 120.500 0.053 0.000 2.073 19 R HA -0.417 3.958 4.340 0.060 0.000 0.234 19 R C 1.972 178.321 176.300 0.082 0.000 1.134 19 R CA 3.413 59.548 56.100 0.058 0.000 0.952 19 R CB -0.123 30.199 30.300 0.036 0.000 0.850 19 R HN -0.036 8.266 8.270 0.053 0.000 0.433 20 S N 0.030 115.772 115.700 0.069 0.000 2.365 20 S HA -0.282 4.249 4.470 0.101 0.000 0.225 20 S C 2.386 177.052 174.600 0.109 0.000 1.039 20 S CA 3.850 62.103 58.200 0.088 0.000 1.033 20 S CB -0.291 62.944 63.200 0.058 0.000 0.887 20 S HN -0.079 8.264 8.310 0.054 0.000 0.447 21 L N 0.104 121.370 121.223 0.071 0.000 2.046 21 L HA -0.353 4.015 4.340 0.047 0.000 0.208 21 L C 1.874 178.774 176.870 0.049 0.000 1.077 21 L CA 3.147 58.018 54.840 0.052 0.000 0.747 21 L CB -0.491 41.590 42.059 0.036 0.000 0.896 21 L HN 0.389 8.549 8.230 0.060 0.107 0.432 22 A N -0.286 122.572 122.820 0.062 0.000 1.865 22 A HA -0.415 3.922 4.320 0.028 0.000 0.217 22 A C 1.519 179.138 177.584 0.059 0.000 1.191 22 A CA 3.273 55.343 52.037 0.054 0.000 0.623 22 A CB -0.782 18.257 19.000 0.064 0.000 0.826 22 A HN 0.344 8.458 8.150 0.067 0.076 0.444 23 Y N -0.029 120.267 120.300 -0.007 0.000 2.165 23 Y HA -0.534 4.006 4.550 -0.016 0.000 0.286 23 Y C 1.501 177.386 175.900 -0.026 0.000 1.155 23 Y CA 3.317 61.408 58.100 -0.015 0.000 1.164 23 Y CB -0.059 38.396 38.460 -0.010 0.000 0.978 23 Y HN 0.392 8.806 8.280 0.223 0.000 0.513 24 A N -1.627 121.189 122.820 -0.006 0.000 1.902 24 A HA -0.475 3.751 4.320 -0.157 0.000 0.217 24 A C 1.695 179.184 177.584 -0.159 0.000 1.181 24 A CA 2.968 54.950 52.037 -0.091 0.000 0.623 24 A CB -1.206 17.801 19.000 0.013 0.000 0.818 24 A HN 0.225 8.380 8.150 0.134 0.076 0.443 25 A N -0.541 122.216 122.820 -0.105 0.000 1.908 25 A HA -0.342 3.926 4.320 -0.086 0.000 0.218 25 A C 1.724 179.206 177.584 -0.170 0.000 1.181 25 A CA 2.941 54.918 52.037 -0.100 0.000 0.627 25 A CB -0.600 18.372 19.000 -0.047 0.000 0.818 25 A HN 0.347 8.259 8.150 -0.054 0.205 0.445 26 L N -0.959 120.126 121.223 -0.230 0.000 2.046 26 L HA -0.356 3.825 4.340 -0.265 0.000 0.208 26 L C 1.471 178.096 176.870 -0.409 0.000 1.077 26 L CA 3.018 57.670 54.840 -0.313 0.000 0.747 26 L CB -0.557 41.320 42.059 -0.304 0.000 0.896 26 L HN -0.013 8.012 8.230 -0.205 0.081 0.432 27 K N -1.392 118.719 120.400 -0.481 0.000 2.063 27 K HA -0.517 3.563 4.320 -0.400 0.000 0.208 27 K C 2.210 178.643 176.600 -0.278 0.000 1.048 27 K CA 3.400 59.446 56.287 -0.403 0.000 0.928 27 K CB -0.217 32.046 32.500 -0.395 0.000 0.713 27 K HN -0.015 7.821 8.250 -0.565 0.075 0.442 28 Q N -2.236 117.422 119.800 -0.238 0.000 2.096 28 Q HA -0.294 3.940 4.340 -0.176 0.000 0.204 28 Q C 2.430 178.271 176.000 -0.265 0.000 0.982 28 Q CA 2.684 58.366 55.803 -0.201 0.000 0.850 28 Q CB -0.574 28.075 28.738 -0.149 0.000 0.901 28 Q HN -0.216 7.824 8.270 -0.235 0.089 0.422 29 A N -0.368 122.273 122.820 -0.298 0.000 1.908 29 A HA -0.300 3.754 4.320 -0.444 0.000 0.218 29 A C 2.620 179.966 177.584 -0.396 0.000 1.181 29 A CA 3.019 54.833 52.037 -0.373 0.000 0.627 29 A CB -0.816 17.983 19.000 -0.337 0.000 0.818 29 A HN -0.248 7.642 8.150 -0.275 0.095 0.445 30 K N -1.551 118.630 120.400 -0.365 0.000 2.147 30 K HA -0.297 3.918 4.320 -0.173 0.000 0.205 30 K C 2.127 178.618 176.600 -0.183 0.000 1.049 30 K CA 2.463 58.608 56.287 -0.236 0.000 0.936 30 K CB -0.110 32.272 32.500 -0.197 0.000 0.722 30 K HN -0.236 7.700 8.250 -0.388 0.082 0.446 31 Q N -3.850 115.824 119.800 -0.211 0.000 2.482 31 Q HA -0.033 4.229 4.340 -0.128 0.000 0.209 31 Q C 0.650 176.518 176.000 -0.220 0.000 0.961 31 Q CA 0.132 55.831 55.803 -0.173 0.000 0.945 31 Q CB 0.082 28.730 28.738 -0.149 0.000 1.012 31 Q HN -0.511 7.485 8.270 -0.238 0.131 0.515 32 G N -0.544 108.046 108.800 -0.350 0.000 2.136 32 G HA2 -0.376 3.392 3.960 -0.320 0.000 0.242 32 G HA3 -0.376 3.178 3.960 -0.750 -0.045 0.242 32 G C -0.587 173.937 174.900 -0.628 0.000 0.989 32 G CA -0.002 44.785 45.100 -0.522 0.000 0.682 32 G HN 0.042 7.882 8.290 -0.366 0.230 0.522 33 D N 1.791 121.896 120.400 -0.493 0.000 2.524 33 D HA 0.305 4.806 4.640 -0.232 0.000 0.222 33 D C -0.201 175.924 176.300 -0.292 0.000 1.142 33 D CA -1.918 51.896 54.000 -0.311 0.000 0.973 33 D CB -1.480 39.214 40.800 -0.177 0.000 1.025 33 D HN -0.178 7.892 8.370 -0.427 0.043 0.519 34 F N 2.368 122.304 119.950 -0.024 0.000 2.186 34 F HA -0.486 4.025 4.527 -0.028 0.000 0.299 34 F C 1.757 177.545 175.800 -0.020 0.000 1.090 34 F CA 3.758 61.745 58.000 -0.021 0.000 1.307 34 F CB -0.094 38.901 39.000 -0.008 0.000 1.019 34 F HN -0.668 7.401 8.300 -0.385 0.000 0.489 35 A N -0.208 122.701 122.820 0.148 0.000 1.858 35 A HA -0.383 3.991 4.320 0.091 0.000 0.216 35 A C 1.585 179.192 177.584 0.039 0.000 1.190 35 A CA 3.257 55.342 52.037 0.081 0.000 0.617 35 A CB -1.113 17.920 19.000 0.055 0.000 0.827 35 A HN 0.246 8.464 8.150 0.138 0.015 0.443 36 A N -1.712 121.111 122.820 0.005 0.000 1.930 36 A HA -0.243 4.074 4.320 -0.006 0.000 0.217 36 A C 1.885 179.460 177.584 -0.015 0.000 1.175 36 A CA 2.216 54.244 52.037 -0.014 0.000 0.627 36 A CB -1.019 17.957 19.000 -0.040 0.000 0.815 36 A HN -0.058 8.088 8.150 -0.007 0.000 0.443 37 A N -0.827 121.983 122.820 -0.017 0.000 1.865 37 A HA -0.409 3.884 4.320 -0.044 0.000 0.217 37 A C 1.858 179.453 177.584 0.017 0.000 1.191 37 A CA 3.164 55.192 52.037 -0.014 0.000 0.623 37 A CB -0.853 18.145 19.000 -0.004 0.000 0.826 37 A HN -0.192 7.944 8.150 -0.022 0.000 0.444 38 K N -1.259 119.170 120.400 0.048 0.000 2.044 38 K HA -0.398 3.946 4.320 0.041 0.000 0.210 38 K C 2.143 178.757 176.600 0.023 0.000 1.049 38 K CA 3.261 59.573 56.287 0.042 0.000 0.927 38 K CB -0.030 32.501 32.500 0.052 0.000 0.713 38 K HN -0.017 8.277 8.250 0.073 0.000 0.443 39 A N -1.040 121.791 122.820 0.018 0.000 1.902 39 A HA -0.253 4.075 4.320 0.012 0.000 0.217 39 A C 2.531 180.119 177.584 0.008 0.000 1.181 39 A CA 3.192 55.236 52.037 0.011 0.000 0.623 39 A CB -0.688 18.317 19.000 0.008 0.000 0.818 39 A HN -0.226 7.937 8.150 0.022 0.000 0.443 40 M N -1.781 117.820 119.600 0.002 0.000 2.175 40 M HA -0.325 4.156 4.480 0.003 0.000 0.264 40 M C 2.465 178.769 176.300 0.006 0.000 1.063 40 M CA 2.622 57.922 55.300 0.000 0.000 1.119 40 M CB -0.717 31.875 32.600 -0.012 0.000 1.377 40 M HN -0.064 8.226 8.290 -0.000 0.000 0.415 41 M N -0.556 119.048 119.600 0.008 0.000 2.117 41 M HA -0.471 4.017 4.480 0.013 0.000 0.262 41 M C 2.206 178.514 176.300 0.013 0.000 1.065 41 M CA 4.814 60.121 55.300 0.013 0.000 1.114 41 M CB -0.674 31.935 32.600 0.016 0.000 1.361 41 M HN 0.372 8.667 8.290 0.007 0.000 0.408 42 D N -0.401 120.007 120.400 0.012 0.000 2.097 42 D HA -0.294 4.352 4.640 0.010 0.000 0.195 42 D C 2.378 178.685 176.300 0.012 0.000 0.989 42 D CA 3.807 57.814 54.000 0.011 0.000 0.827 42 D CB -0.141 40.665 40.800 0.010 0.000 0.966 42 D HN -0.269 8.109 8.370 0.013 0.000 0.456 43 Q N -0.798 119.009 119.800 0.012 0.000 2.084 43 Q HA -0.344 4.004 4.340 0.013 0.000 0.202 43 Q C 2.631 178.642 176.000 0.017 0.000 0.978 43 Q CA 3.103 58.914 55.803 0.013 0.000 0.844 43 Q CB 0.031 28.776 28.738 0.012 0.000 0.898 43 Q HN -0.448 7.829 8.270 0.011 0.000 0.426 44 S N 0.205 115.917 115.700 0.019 0.000 2.359 44 S HA -0.473 4.013 4.470 0.027 0.000 0.224 44 S C 1.504 176.118 174.600 0.024 0.000 1.035 44 S CA 3.988 62.202 58.200 0.024 0.000 1.018 44 S CB -0.166 63.050 63.200 0.026 0.000 0.876 44 S HN 0.000 8.247 8.310 0.016 0.073 0.448 45 R N 1.166 121.677 120.500 0.018 0.000 2.083 45 R HA -0.346 4.003 4.340 0.015 0.000 0.237 45 R C 2.414 178.724 176.300 0.015 0.000 1.137 45 R CA 3.381 59.489 56.100 0.014 0.000 0.951 45 R CB -0.179 30.126 30.300 0.008 0.000 0.851 45 R HN -0.076 8.204 8.270 0.016 0.000 0.434 46 M N -1.519 118.091 119.600 0.015 0.000 2.117 46 M HA -0.392 4.097 4.480 0.015 0.000 0.262 46 M C 1.995 178.310 176.300 0.024 0.000 1.065 46 M CA 3.738 59.049 55.300 0.017 0.000 1.114 46 M CB -0.070 32.539 32.600 0.015 0.000 1.361 46 M HN -0.125 8.173 8.290 0.014 0.000 0.408 47 A N -0.212 122.624 122.820 0.026 0.000 1.902 47 A HA -0.289 4.049 4.320 0.029 0.000 0.217 47 A C 2.060 179.669 177.584 0.042 0.000 1.181 47 A CA 3.133 55.189 52.037 0.031 0.000 0.623 47 A CB -0.683 18.335 19.000 0.031 0.000 0.818 47 A HN 0.098 8.186 8.150 0.024 0.076 0.443 48 L N -2.623 118.627 121.223 0.044 0.000 2.056 48 L HA -0.476 3.906 4.340 0.070 0.000 0.207 48 L C 1.994 178.913 176.870 0.081 0.000 1.078 48 L CA 3.194 58.071 54.840 0.061 0.000 0.749 48 L CB -0.506 41.583 42.059 0.049 0.000 0.901 48 L HN 0.027 8.205 8.230 0.036 0.074 0.433 49 N N -0.374 118.357 118.700 0.053 0.000 2.069 49 N HA -0.401 4.368 4.740 0.048 0.000 0.191 49 N C 1.779 177.340 175.510 0.084 0.000 1.031 49 N CA 3.551 56.633 53.050 0.054 0.000 0.852 49 N CB -0.269 38.230 38.487 0.020 0.000 1.018 49 N HN 0.240 8.567 8.380 0.036 0.075 0.423 50 E N 0.150 120.386 120.200 0.060 0.000 2.077 50 E HA -0.315 4.065 4.350 0.051 0.000 0.193 50 E C 1.887 178.522 176.600 0.059 0.000 0.989 50 E CA 3.101 59.532 56.400 0.053 0.000 0.800 50 E CB 0.020 29.742 29.700 0.035 0.000 0.746 50 E HN -0.184 8.205 8.360 0.048 0.000 0.452 51 A N -0.960 121.899 122.820 0.066 0.000 1.877 51 A HA -0.290 4.051 4.320 0.034 0.000 0.216 51 A C 1.874 179.496 177.584 0.064 0.000 1.186 51 A CA 3.224 55.295 52.037 0.056 0.000 0.620 51 A CB -1.209 17.827 19.000 0.060 0.000 0.822 51 A HN -0.201 7.915 8.150 0.066 0.074 0.443 52 H N 0.270 119.350 119.070 0.016 0.000 2.353 52 H HA -0.252 4.314 4.556 0.017 0.000 0.300 52 H C 2.428 177.762 175.328 0.011 0.000 1.090 52 H CA 4.129 60.186 56.048 0.015 0.000 1.327 52 H CB 0.372 30.142 29.762 0.014 0.000 1.383 52 H HN 0.408 8.689 8.280 0.200 0.120 0.508 53 L N -1.523 119.789 121.223 0.148 0.000 2.046 53 L HA -0.327 4.095 4.340 0.138 0.000 0.208 53 L C 2.526 179.398 176.870 0.002 0.000 1.077 53 L CA 3.261 58.155 54.840 0.091 0.000 0.747 53 L CB -0.113 41.994 42.059 0.080 0.000 0.896 53 L HN 0.125 8.375 8.230 0.174 0.085 0.432 54 V N -1.018 118.893 119.914 -0.005 0.000 2.343 54 V HA -0.550 3.562 4.120 -0.013 0.000 0.247 54 V C 2.013 178.073 176.094 -0.056 0.000 1.051 54 V CA 4.036 66.323 62.300 -0.021 0.000 1.036 54 V CB -0.473 31.343 31.823 -0.011 0.000 0.654 54 V HN -0.379 7.821 8.190 0.016 0.000 0.451 55 Q N -0.849 118.891 119.800 -0.100 0.000 2.084 55 Q HA -0.358 3.928 4.340 -0.090 0.000 0.202 55 Q C 2.312 178.216 176.000 -0.160 0.000 0.978 55 Q CA 3.516 59.235 55.803 -0.139 0.000 0.844 55 Q CB -0.208 28.414 28.738 -0.193 0.000 0.898 55 Q HN 0.047 8.190 8.270 -0.095 0.070 0.426 56 T N 1.814 116.239 114.554 -0.214 0.000 2.665 56 T HA -0.494 3.761 4.350 -0.158 0.000 0.268 56 T C 1.830 176.492 174.700 -0.063 0.000 1.035 56 T CA 4.529 66.546 62.100 -0.138 0.000 1.151 56 T CB -0.658 68.171 68.868 -0.065 0.000 0.862 56 T HN 0.231 8.134 8.240 -0.262 0.179 0.438 57 K N 2.286 122.659 120.400 -0.045 0.000 2.097 57 K HA -0.248 4.062 4.320 -0.017 0.000 0.206 57 K C 2.397 178.979 176.600 -0.030 0.000 1.049 57 K CA 3.285 59.556 56.287 -0.026 0.000 0.933 57 K CB -0.315 32.174 32.500 -0.017 0.000 0.717 57 K HN -0.669 7.552 8.250 -0.048 0.000 0.442 58 L N -2.698 118.501 121.223 -0.041 0.000 2.362 58 L HA -0.231 4.093 4.340 -0.027 0.000 0.219 58 L C 1.673 178.522 176.870 -0.034 0.000 1.134 58 L CA 2.610 57.428 54.840 -0.036 0.000 0.807 58 L CB -0.115 41.920 42.059 -0.040 0.000 0.927 58 L HN -0.380 7.720 8.230 -0.051 0.099 0.447 59 I N -1.353 119.191 120.570 -0.042 0.000 2.867 59 I HA -0.305 3.848 4.170 -0.027 0.000 0.265 59 I C 2.109 178.214 176.117 -0.021 0.000 1.162 59 I CA 2.420 63.700 61.300 -0.033 0.000 1.471 59 I CB 0.141 38.115 38.000 -0.043 0.000 1.123 59 I HN -0.049 7.959 8.210 -0.054 0.170 0.440 60 E N 1.593 121.782 120.200 -0.019 0.000 2.106 60 E HA -0.217 4.129 4.350 -0.007 0.000 0.192 60 E C 1.183 177.778 176.600 -0.008 0.000 0.984 60 E CA 2.494 58.888 56.400 -0.010 0.000 0.806 60 E CB 0.416 30.111 29.700 -0.007 0.000 0.750 60 E HN 0.170 8.515 8.360 -0.026 0.000 0.458 61 G N -0.499 108.294 108.800 -0.011 0.000 4.098 61 G HA2 0.192 4.147 3.960 -0.008 0.000 0.300 61 G HA3 0.192 4.148 3.960 -0.006 0.000 0.300 61 G C -1.573 173.321 174.900 -0.010 0.000 1.187 61 G CA -1.090 44.005 45.100 -0.009 0.000 0.964 61 G HN -0.619 7.663 8.290 -0.014 0.000 0.559 62 D N 0.949 121.343 120.400 -0.011 0.000 2.772 62 D HA -0.381 4.378 4.640 -0.013 -0.127 0.227 62 D C 0.087 176.382 176.300 -0.008 0.000 1.114 62 D CA 0.507 54.501 54.000 -0.011 0.000 0.832 62 D CB -0.526 40.269 40.800 -0.009 0.000 1.154 62 D HN -0.812 7.472 8.370 -0.011 0.079 0.514 63 A N 5.090 127.905 122.820 -0.009 0.000 3.370 63 A HA -0.140 4.176 4.320 -0.007 0.000 0.144 63 A C 0.263 177.843 177.584 -0.006 0.000 1.018 63 A CA 1.041 53.074 52.037 -0.007 0.000 1.131 63 A CB 0.654 19.649 19.000 -0.008 0.000 1.121 63 A HN 0.321 8.465 8.150 -0.011 0.000 0.590 64 G N -2.550 106.246 108.800 -0.006 0.000 3.421 64 G HA2 -0.128 4.045 3.960 -0.004 0.000 0.686 64 G HA3 -0.128 3.829 3.960 -0.005 0.000 0.686 64 G C -0.450 174.448 174.900 -0.004 0.000 1.056 64 G CA -0.327 44.770 45.100 -0.005 0.000 0.891 64 G HN -0.132 8.154 8.290 -0.006 0.000 0.514 65 E N 3.137 123.335 120.200 -0.004 0.000 2.106 65 E HA -0.142 4.206 4.350 -0.003 0.000 0.192 65 E C 0.624 177.223 176.600 -0.003 0.000 0.984 65 E CA 0.936 57.334 56.400 -0.003 0.000 0.806 65 E CB 0.236 29.934 29.700 -0.003 0.000 0.750 65 E HN 0.271 8.628 8.360 -0.004 0.000 0.458 66 G N -0.927 107.872 108.800 -0.002 0.000 2.562 66 G HA2 0.093 4.052 3.960 -0.002 0.000 0.275 66 G HA3 0.093 4.052 3.960 -0.002 0.000 0.275 66 G C -0.644 174.255 174.900 -0.002 0.000 1.196 66 G CA -1.040 44.059 45.100 -0.002 0.000 0.908 66 G HN -0.537 7.752 8.290 -0.002 0.000 0.524 67 K N -0.207 120.193 120.400 -0.001 0.000 2.155 67 K HA -0.321 3.998 4.320 -0.001 0.000 0.230 67 K C 1.158 177.757 176.600 -0.001 0.000 0.880 67 K CA 1.946 58.232 56.287 -0.001 0.000 1.043 67 K CB -0.199 32.301 32.500 -0.001 0.000 0.619 67 K HN -0.028 8.221 8.250 -0.001 0.000 0.681 68 M N -1.212 118.387 119.600 -0.001 0.000 2.159 68 M HA -0.085 4.394 4.480 -0.001 0.000 0.263 68 M C 1.023 177.322 176.300 -0.001 0.000 1.063 68 M CA 0.949 56.248 55.300 -0.001 0.000 1.110 68 M CB -0.762 31.838 32.600 -0.000 0.000 1.374 68 M HN -0.215 8.075 8.290 -0.001 0.000 0.411 69 K N 1.184 121.583 120.400 -0.001 0.000 2.580 69 K HA -0.129 4.190 4.320 -0.001 0.000 0.278 69 K C -0.700 175.898 176.600 -0.003 0.000 0.960 69 K CA 0.870 57.156 56.287 -0.002 0.000 0.988 69 K CB 0.619 33.118 32.500 -0.002 0.000 0.887 69 K HN -0.262 7.987 8.250 -0.001 0.000 0.509 70 V N -2.284 117.628 119.914 -0.003 0.000 3.155 70 V HA 0.383 4.659 4.120 -0.005 -0.160 0.313 70 V C -0.913 175.177 176.094 -0.005 0.000 1.162 70 V CA -2.996 59.301 62.300 -0.005 0.000 1.048 70 V CB 2.052 33.872 31.823 -0.005 0.000 1.092 70 V HN -0.124 8.064 8.190 -0.003 0.000 0.447 71 S N -1.021 114.675 115.700 -0.007 0.000 2.544 71 S HA -0.134 4.332 4.470 -0.008 0.000 0.290 71 S C 2.050 176.646 174.600 -0.007 0.000 1.276 71 S CA 0.531 58.726 58.200 -0.008 0.000 1.075 71 S CB 0.629 63.822 63.200 -0.011 0.000 0.849 71 S HN 0.136 8.441 8.310 -0.008 0.000 0.494 72 L N 8.130 129.349 121.223 -0.006 0.000 2.083 72 L HA -0.212 4.126 4.340 -0.003 0.000 0.209 72 L C 1.499 178.366 176.870 -0.005 0.000 1.083 72 L CA 2.434 57.272 54.840 -0.004 0.000 0.752 72 L CB -0.329 41.728 42.059 -0.004 0.000 0.899 72 L HN 0.492 8.718 8.230 -0.007 0.000 0.433 73 V N -3.397 116.511 119.914 -0.010 0.000 2.720 73 V HA -0.366 3.746 4.120 -0.013 0.000 0.256 73 V C 1.174 177.261 176.094 -0.013 0.000 1.082 73 V CA 2.527 64.819 62.300 -0.014 0.000 1.101 73 V CB -0.917 30.893 31.823 -0.021 0.000 0.693 73 V HN -0.378 7.805 8.190 -0.011 0.000 0.479 74 L N 0.505 121.721 121.223 -0.011 0.000 1.989 74 L HA -0.317 4.012 4.340 -0.018 0.000 0.211 74 L C 1.514 178.381 176.870 -0.004 0.000 1.071 74 L CA 3.318 58.151 54.840 -0.013 0.000 0.749 74 L CB -0.710 41.341 42.059 -0.014 0.000 0.890 74 L HN -0.643 7.416 8.230 -0.011 0.165 0.431 75 V N -1.207 118.708 119.914 0.002 0.000 2.332 75 V HA -0.584 3.543 4.120 0.011 0.000 0.248 75 V C 1.896 178.005 176.094 0.026 0.000 1.055 75 V CA 4.789 67.096 62.300 0.012 0.000 1.038 75 V CB -0.579 31.250 31.823 0.011 0.000 0.651 75 V HN -0.622 7.568 8.190 -0.000 0.000 0.450 76 E N 0.199 120.412 120.200 0.023 0.000 2.058 76 E HA -0.477 3.914 4.350 0.067 0.000 0.194 76 E C 1.646 178.279 176.600 0.054 0.000 0.997 76 E CA 3.047 59.471 56.400 0.041 0.000 0.801 76 E CB -0.568 29.137 29.700 0.009 0.000 0.746 76 E HN -0.730 7.572 8.360 0.011 0.064 0.450 77 A N -1.078 121.751 122.820 0.015 0.000 1.902 77 A HA -0.342 3.976 4.320 -0.003 0.000 0.217 77 A C 1.817 179.432 177.584 0.052 0.000 1.181 77 A CA 3.305 55.350 52.037 0.014 0.000 0.623 77 A CB -0.659 18.332 19.000 -0.015 0.000 0.818 77 A HN 0.401 8.372 8.150 0.001 0.179 0.443 78 Q N 0.164 119.985 119.800 0.035 0.000 2.084 78 Q HA -0.262 4.300 4.340 0.024 -0.208 0.202 78 Q C 2.341 178.378 176.000 0.061 0.000 0.978 78 Q CA 2.759 58.583 55.803 0.034 0.000 0.844 78 Q CB 0.163 28.911 28.738 0.016 0.000 0.898 78 Q HN 0.101 8.201 8.270 0.021 0.183 0.426 79 L N 0.058 121.327 121.223 0.076 0.000 2.012 79 L HA -0.442 3.921 4.340 0.038 0.000 0.210 79 L C 1.832 178.742 176.870 0.068 0.000 1.073 79 L CA 3.453 58.335 54.840 0.071 0.000 0.748 79 L CB -0.520 41.594 42.059 0.092 0.000 0.891 79 L HN 0.262 8.447 8.230 0.074 0.089 0.431 80 H N -0.516 118.559 119.070 0.007 0.000 2.326 80 H HA -0.181 4.380 4.556 0.009 0.000 0.301 80 H C 2.798 178.137 175.328 0.018 0.000 1.081 80 H CA 4.178 60.231 56.048 0.010 0.000 1.334 80 H CB 0.535 30.300 29.762 0.006 0.000 1.385 80 H HN -0.635 7.832 8.280 0.311 0.000 0.504 81 L N -0.664 120.644 121.223 0.142 0.000 2.046 81 L HA -0.430 3.970 4.340 0.100 0.000 0.208 81 L C 2.267 179.183 176.870 0.077 0.000 1.077 81 L CA 3.613 58.512 54.840 0.098 0.000 0.747 81 L CB -0.218 41.891 42.059 0.083 0.000 0.896 81 L HN 0.199 8.522 8.230 0.155 0.000 0.432 82 M N -1.872 117.766 119.600 0.063 0.000 2.117 82 M HA -0.305 4.214 4.480 0.065 0.000 0.262 82 M C 2.299 178.613 176.300 0.024 0.000 1.065 82 M CA 2.568 57.898 55.300 0.049 0.000 1.114 82 M CB -1.240 31.383 32.600 0.039 0.000 1.361 82 M HN 0.754 8.965 8.290 0.065 0.118 0.408 83 T N -0.270 114.284 114.554 -0.002 0.000 2.708 83 T HA -0.354 3.984 4.350 -0.020 0.000 0.266 83 T C 2.312 177.004 174.700 -0.014 0.000 1.037 83 T CA 4.005 66.088 62.100 -0.029 0.000 1.146 83 T CB -1.095 67.716 68.868 -0.095 0.000 0.865 83 T HN -0.081 8.157 8.240 -0.003 0.000 0.435 84 S N 3.232 118.931 115.700 -0.002 0.000 2.356 84 S HA -0.304 4.172 4.470 0.010 0.000 0.223 84 S C 1.822 176.440 174.600 0.030 0.000 1.032 84 S CA 4.553 62.764 58.200 0.019 0.000 1.005 84 S CB -0.267 62.958 63.200 0.042 0.000 0.867 84 S HN -0.001 8.309 8.310 -0.001 0.000 0.449 85 M N 2.392 122.015 119.600 0.038 0.000 2.080 85 M HA -0.367 4.134 4.480 0.035 0.000 0.260 85 M C 1.513 177.828 176.300 0.025 0.000 1.068 85 M CA 3.745 59.067 55.300 0.036 0.000 1.109 85 M CB 0.102 32.730 32.600 0.047 0.000 1.342 85 M HN 0.026 8.343 8.290 0.046 0.000 0.405 86 L N -0.630 120.606 121.223 0.022 0.000 2.017 86 L HA -0.256 4.094 4.340 0.016 0.000 0.208 86 L C 1.386 178.268 176.870 0.019 0.000 1.073 86 L CA 3.356 58.206 54.840 0.017 0.000 0.745 86 L CB -0.401 41.666 42.059 0.013 0.000 0.894 86 L HN -0.212 8.032 8.230 0.024 0.000 0.432 87 A N -1.224 121.607 122.820 0.019 0.000 1.883 87 A HA -0.402 3.935 4.320 0.027 0.000 0.217 87 A C 1.937 179.543 177.584 0.036 0.000 1.186 87 A CA 3.284 55.337 52.037 0.027 0.000 0.624 87 A CB -1.040 17.974 19.000 0.024 0.000 0.822 87 A HN 0.235 8.394 8.150 0.015 0.000 0.444 88 R N -1.485 119.036 120.500 0.034 0.000 2.091 88 R HA -0.416 3.949 4.340 0.042 0.000 0.238 88 R C 1.973 178.291 176.300 0.030 0.000 1.136 88 R CA 3.585 59.706 56.100 0.035 0.000 0.959 88 R CB -0.150 30.169 30.300 0.032 0.000 0.856 88 R HN 0.190 8.479 8.270 0.031 0.000 0.437 89 E N -0.466 119.748 120.200 0.024 0.000 2.051 89 E HA -0.273 4.087 4.350 0.018 0.000 0.192 89 E C 2.547 179.162 176.600 0.026 0.000 0.991 89 E CA 3.053 59.465 56.400 0.020 0.000 0.799 89 E CB -0.194 29.514 29.700 0.013 0.000 0.748 89 E HN -0.333 8.041 8.360 0.023 0.000 0.449 90 L N -1.073 120.167 121.223 0.029 0.000 2.056 90 L HA -0.339 4.020 4.340 0.030 0.000 0.207 90 L C 2.371 179.270 176.870 0.047 0.000 1.078 90 L CA 3.158 58.018 54.840 0.035 0.000 0.749 90 L CB -0.022 42.057 42.059 0.033 0.000 0.901 90 L HN -0.071 8.176 8.230 0.027 0.000 0.433 91 I N -0.505 120.095 120.570 0.051 0.000 2.264 91 I HA -0.593 3.620 4.170 0.072 0.000 0.248 91 I C 1.839 177.989 176.117 0.055 0.000 1.111 91 I CA 4.442 65.776 61.300 0.058 0.000 1.382 91 I CB -0.454 37.578 38.000 0.054 0.000 1.060 91 I HN 0.627 8.756 8.210 0.046 0.109 0.418 92 T N 3.046 117.626 114.554 0.044 0.000 2.684 92 T HA -0.307 4.068 4.350 0.043 0.000 0.267 92 T C 2.180 176.913 174.700 0.055 0.000 1.036 92 T CA 4.548 66.673 62.100 0.043 0.000 1.148 92 T CB -0.604 68.282 68.868 0.030 0.000 0.863 92 T HN 0.112 8.279 8.240 0.038 0.096 0.436 93 E N 1.545 121.774 120.200 0.049 0.000 2.077 93 E HA -0.269 4.103 4.350 0.038 0.000 0.193 93 E C 2.495 179.140 176.600 0.074 0.000 0.989 93 E CA 2.925 59.353 56.400 0.047 0.000 0.800 93 E CB -0.525 29.195 29.700 0.033 0.000 0.746 93 E HN -0.549 7.756 8.360 0.042 0.080 0.452 94 L N -0.639 120.644 121.223 0.099 0.000 2.046 94 L HA -0.337 4.067 4.340 0.107 0.000 0.208 94 L C 2.816 179.891 176.870 0.342 0.000 1.077 94 L CA 3.145 58.085 54.840 0.167 0.000 0.747 94 L CB -0.179 41.990 42.059 0.183 0.000 0.896 94 L HN 0.185 8.388 8.230 0.083 0.076 0.432 95 I N 0.128 120.843 120.570 0.243 0.000 2.226 95 I HA -0.525 3.818 4.170 0.288 0.000 0.245 95 I C 2.207 178.479 176.117 0.258 0.000 1.100 95 I CA 4.165 65.613 61.300 0.246 0.000 1.374 95 I CB -0.097 37.963 38.000 0.101 0.000 1.057 95 I HN 0.483 8.704 8.210 0.145 0.077 0.413 96 E N 0.688 120.975 120.200 0.145 0.000 2.118 96 E HA -0.324 4.059 4.350 0.056 0.000 0.195 96 E C 2.476 179.118 176.600 0.070 0.000 0.992 96 E CA 3.167 59.613 56.400 0.077 0.000 0.804 96 E CB -0.149 29.571 29.700 0.034 0.000 0.741 96 E HN -0.245 8.111 8.360 0.118 0.075 0.458 97 L N -1.762 119.502 121.223 0.069 0.000 2.046 97 L HA -0.446 3.882 4.340 -0.020 0.000 0.208 97 L C 2.289 179.144 176.870 -0.026 0.000 1.077 97 L CA 3.273 58.104 54.840 -0.016 0.000 0.747 97 L CB -0.290 41.719 42.059 -0.083 0.000 0.896 97 L HN -0.178 8.013 8.230 0.095 0.097 0.432 98 H N -1.929 117.196 119.070 0.092 0.000 2.387 98 H HA -0.409 4.210 4.556 0.105 0.000 0.299 98 H C 1.496 176.970 175.328 0.244 0.000 1.099 98 H CA 3.980 60.118 56.048 0.150 0.000 1.315 98 H CB -0.311 29.547 29.762 0.160 0.000 1.380 98 H HN -0.311 8.039 8.280 0.261 0.086 0.513 99 E N -2.088 118.300 120.200 0.313 0.000 2.077 99 E HA -0.306 3.972 4.350 -0.120 0.000 0.193 99 E C 2.261 178.824 176.600 -0.061 0.000 0.989 99 E CA 2.428 58.797 56.400 -0.053 0.000 0.800 99 E CB 0.221 29.709 29.700 -0.354 0.000 0.746 99 E HN -0.499 7.935 8.360 0.291 0.101 0.452 100 K N -0.256 120.131 120.400 -0.023 0.000 2.148 100 K HA -0.229 4.059 4.320 -0.053 0.000 0.204 100 K C 2.009 178.607 176.600 -0.004 0.000 1.050 100 K CA 2.569 58.838 56.287 -0.031 0.000 0.942 100 K CB -0.004 32.477 32.500 -0.031 0.000 0.724 100 K HN -0.329 7.835 8.250 0.001 0.087 0.446 101 L N -3.047 118.187 121.223 0.019 0.000 2.642 101 L HA -0.233 4.108 4.340 0.002 0.000 0.236 101 L C 0.360 177.267 176.870 0.061 0.000 1.169 101 L CA 0.882 55.737 54.840 0.024 0.000 0.851 101 L CB -0.398 41.667 42.059 0.010 0.000 0.968 101 L HN 0.019 8.062 8.230 0.026 0.203 0.453 102 K N -3.424 117.020 120.400 0.075 0.000 8.125 102 K HA -0.389 3.996 4.320 0.050 -0.035 0.489 102 K C -0.596 176.127 176.600 0.206 0.000 0.360 102 K CA 1.731 58.073 56.287 0.090 0.000 1.963 102 K CB -2.201 30.334 32.500 0.058 0.000 0.652 102 K HN -0.213 7.818 8.250 0.051 0.250 0.914 103 A N 0.000 122.931 122.820 0.185 0.000 2.254 103 A HA 0.000 4.397 4.320 0.128 0.000 0.244 103 A CA 0.000 52.147 52.037 0.183 0.000 0.836 103 A CB 0.000 19.073 19.000 0.121 0.000 0.831 103 A HN 0.000 8.150 8.150 0.128 0.077 0.486