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_B 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 -0.217 119.977 120.200 -0.010 0.000 2.223 2 E HA -0.585 3.759 4.350 -0.010 0.000 0.249 2 E C 1.797 178.390 176.600 -0.011 0.000 1.008 2 E CA 4.511 60.906 56.400 -0.010 0.000 0.975 2 E CB -0.235 29.460 29.700 -0.008 0.000 0.901 2 E HN 0.590 8.945 8.360 -0.009 0.000 0.537 3 E N -1.281 118.912 120.200 -0.011 0.000 2.015 3 E HA -0.196 4.148 4.350 -0.011 0.000 0.191 3 E C 2.279 178.870 176.600 -0.014 0.000 0.991 3 E CA 2.825 59.218 56.400 -0.011 0.000 0.802 3 E CB -0.479 29.215 29.700 -0.010 0.000 0.759 3 E HN -0.002 8.352 8.360 -0.009 0.000 0.447 4 L N -1.429 119.785 121.223 -0.014 0.000 2.064 4 L HA -0.425 3.904 4.340 -0.018 0.000 0.216 4 L C 2.419 179.277 176.870 -0.021 0.000 1.077 4 L CA 2.889 57.718 54.840 -0.017 0.000 0.766 4 L CB -0.778 41.272 42.059 -0.016 0.000 0.890 4 L HN -0.100 8.123 8.230 -0.013 0.000 0.435 5 E N -1.055 119.134 120.200 -0.020 0.000 2.047 5 E HA -0.465 3.869 4.350 -0.026 0.000 0.191 5 E C 2.059 178.643 176.600 -0.026 0.000 0.987 5 E CA 3.321 59.707 56.400 -0.023 0.000 0.799 5 E CB 0.025 29.713 29.700 -0.019 0.000 0.752 5 E HN 0.800 9.013 8.360 -0.017 0.137 0.449 6 E N -0.226 119.962 120.200 -0.021 0.000 2.150 6 E HA -0.221 4.116 4.350 -0.023 0.000 0.193 6 E C 2.495 179.081 176.600 -0.023 0.000 0.985 6 E CA 2.470 58.858 56.400 -0.021 0.000 0.814 6 E CB -0.376 29.314 29.700 -0.015 0.000 0.752 6 E HN -0.451 7.830 8.360 -0.018 0.068 0.466 7 V N 0.619 120.520 119.914 -0.022 0.000 2.358 7 V HA -0.401 3.708 4.120 -0.018 0.000 0.246 7 V C 1.955 178.031 176.094 -0.029 0.000 1.047 7 V CA 4.500 66.787 62.300 -0.022 0.000 1.035 7 V CB -0.372 31.440 31.823 -0.019 0.000 0.658 7 V HN 0.847 8.806 8.190 -0.020 0.219 0.452 8 V N 0.641 120.533 119.914 -0.036 0.000 2.343 8 V HA -0.566 3.526 4.120 -0.048 0.000 0.247 8 V C 1.696 177.749 176.094 -0.068 0.000 1.051 8 V CA 5.043 67.312 62.300 -0.051 0.000 1.036 8 V CB -0.440 31.351 31.823 -0.053 0.000 0.654 8 V HN -0.029 8.040 8.190 -0.032 0.102 0.451 9 M N -0.757 118.807 119.600 -0.059 0.000 2.108 9 M HA -0.473 3.954 4.480 -0.087 0.000 0.261 9 M C 2.305 178.575 176.300 -0.051 0.000 1.066 9 M CA 4.529 59.792 55.300 -0.062 0.000 1.107 9 M CB -0.499 32.075 32.600 -0.044 0.000 1.356 9 M HN -0.222 8.039 8.290 -0.047 0.000 0.406 10 G N -1.055 107.725 108.800 -0.034 0.000 2.418 10 G HA2 -0.330 3.620 3.960 -0.016 0.000 0.217 10 G HA3 -0.330 3.620 3.960 -0.017 0.000 0.217 10 G C 0.999 175.887 174.900 -0.018 0.000 1.158 10 G CA 2.023 47.111 45.100 -0.021 0.000 0.771 10 G HN -0.191 8.000 8.290 -0.032 0.080 0.545 11 L N 2.048 123.256 121.223 -0.025 0.000 2.046 11 L HA -0.417 3.924 4.340 0.002 0.000 0.208 11 L C 2.124 178.984 176.870 -0.017 0.000 1.077 11 L CA 3.355 58.186 54.840 -0.015 0.000 0.747 11 L CB -0.239 41.808 42.059 -0.020 0.000 0.896 11 L HN 0.204 8.232 8.230 -0.032 0.182 0.432 12 I N -0.232 120.291 120.570 -0.078 0.000 2.179 12 I HA -0.388 3.701 4.170 -0.135 0.000 0.242 12 I C 2.809 178.911 176.117 -0.025 0.000 1.088 12 I CA 3.234 64.447 61.300 -0.146 0.000 1.357 12 I CB -1.126 36.677 38.000 -0.329 0.000 1.051 12 I HN 0.610 8.653 8.210 -0.092 0.113 0.409 13 I N 0.014 120.569 120.570 -0.025 0.000 2.179 13 I HA -0.553 3.624 4.170 0.013 0.000 0.242 13 I C 2.102 178.235 176.117 0.026 0.000 1.088 13 I CA 3.522 64.825 61.300 0.005 0.000 1.357 13 I CB -1.407 36.590 38.000 -0.005 0.000 1.051 13 I HN 0.499 8.682 8.210 -0.044 0.000 0.409 14 N N 0.507 119.220 118.700 0.022 0.000 2.069 14 N HA -0.329 4.428 4.740 0.028 0.000 0.191 14 N C 2.398 177.938 175.510 0.050 0.000 1.031 14 N CA 3.329 56.398 53.050 0.032 0.000 0.852 14 N CB -0.290 38.213 38.487 0.027 0.000 1.018 14 N HN 0.410 8.616 8.380 0.009 0.179 0.423 15 S N 0.323 116.064 115.700 0.068 0.000 2.370 15 S HA -0.301 4.216 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 3.579 61.837 58.200 0.095 0.000 1.011 15 S CB -0.433 62.858 63.200 0.153 0.000 0.852 15 S HN 0.521 8.750 8.310 0.060 0.117 0.457 16 G N 1.029 109.894 108.800 0.108 0.000 2.418 16 G HA2 -0.327 3.686 3.960 0.088 0.000 0.217 16 G HA3 -0.327 3.685 3.960 0.087 0.000 0.217 16 G C 1.129 176.062 174.900 0.056 0.000 1.158 16 G CA 1.860 47.012 45.100 0.087 0.000 0.771 16 G HN 0.222 8.400 8.290 0.112 0.179 0.545 17 Q N 2.626 122.455 119.800 0.049 0.000 2.084 17 Q HA -0.310 4.054 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 2.514 58.341 55.803 0.041 0.000 0.844 17 Q CB -0.604 28.154 28.738 0.033 0.000 0.898 17 Q HN 0.319 8.439 8.270 0.049 0.180 0.426 18 A N 0.835 123.684 122.820 0.047 0.000 1.865 18 A HA -0.329 4.016 4.320 0.042 0.000 0.217 18 A C 1.905 179.519 177.584 0.051 0.000 1.191 18 A CA 3.207 55.272 52.037 0.046 0.000 0.623 18 A CB -0.727 18.302 19.000 0.049 0.000 0.826 18 A HN 0.395 8.390 8.150 0.050 0.186 0.444 19 R N -1.396 119.136 120.500 0.053 0.000 2.073 19 R HA -0.417 3.958 4.340 0.059 0.000 0.234 19 R C 1.975 178.324 176.300 0.082 0.000 1.134 19 R CA 3.420 59.554 56.100 0.057 0.000 0.952 19 R CB -0.121 30.201 30.300 0.036 0.000 0.850 19 R HN -0.044 8.257 8.270 0.052 0.000 0.433 20 S N 0.018 115.760 115.700 0.069 0.000 2.365 20 S HA -0.282 4.250 4.470 0.103 0.000 0.225 20 S C 2.388 177.053 174.600 0.109 0.000 1.039 20 S CA 3.839 62.092 58.200 0.089 0.000 1.033 20 S CB -0.299 62.937 63.200 0.059 0.000 0.887 20 S HN -0.085 8.258 8.310 0.055 0.000 0.447 21 L N 0.109 121.375 121.223 0.071 0.000 2.046 21 L HA -0.354 4.013 4.340 0.046 0.000 0.208 21 L C 1.880 178.779 176.870 0.048 0.000 1.077 21 L CA 3.155 58.026 54.840 0.051 0.000 0.747 21 L CB -0.490 41.590 42.059 0.036 0.000 0.896 21 L HN 0.393 8.552 8.230 0.060 0.107 0.432 22 A N -0.291 122.567 122.820 0.062 0.000 1.865 22 A HA -0.416 3.921 4.320 0.028 0.000 0.217 22 A C 1.525 179.144 177.584 0.060 0.000 1.191 22 A CA 3.276 55.345 52.037 0.054 0.000 0.623 22 A CB -0.786 18.253 19.000 0.065 0.000 0.826 22 A HN 0.348 8.462 8.150 0.067 0.076 0.444 23 Y N -0.030 120.265 120.300 -0.007 0.000 2.165 23 Y HA -0.533 4.008 4.550 -0.016 0.000 0.286 23 Y C 1.501 177.385 175.900 -0.026 0.000 1.155 23 Y CA 3.275 61.366 58.100 -0.015 0.000 1.164 23 Y CB -0.066 38.388 38.460 -0.010 0.000 0.978 23 Y HN 0.390 8.804 8.280 0.223 0.000 0.513 24 A N -1.615 121.198 122.820 -0.012 0.000 1.902 24 A HA -0.475 3.746 4.320 -0.164 0.000 0.217 24 A C 1.695 179.182 177.584 -0.161 0.000 1.181 24 A CA 2.972 54.952 52.037 -0.096 0.000 0.623 24 A CB -1.208 17.798 19.000 0.009 0.000 0.818 24 A HN 0.234 8.387 8.150 0.131 0.076 0.443 25 A N -0.539 122.218 122.820 -0.106 0.000 1.908 25 A HA -0.341 3.927 4.320 -0.086 0.000 0.218 25 A C 1.728 179.210 177.584 -0.170 0.000 1.181 25 A CA 2.938 54.915 52.037 -0.101 0.000 0.627 25 A CB -0.600 18.372 19.000 -0.047 0.000 0.818 25 A HN 0.349 8.261 8.150 -0.055 0.205 0.445 26 L N -0.954 120.132 121.223 -0.228 0.000 2.046 26 L HA -0.356 3.826 4.340 -0.263 0.000 0.208 26 L C 1.472 178.097 176.870 -0.407 0.000 1.077 26 L CA 3.011 57.665 54.840 -0.310 0.000 0.747 26 L CB -0.559 41.320 42.059 -0.300 0.000 0.896 26 L HN -0.014 8.013 8.230 -0.204 0.081 0.432 27 K N -1.383 118.729 120.400 -0.481 0.000 2.063 27 K HA -0.518 3.561 4.320 -0.400 0.000 0.208 27 K C 2.212 178.645 176.600 -0.279 0.000 1.048 27 K CA 3.404 59.448 56.287 -0.404 0.000 0.928 27 K CB -0.216 32.044 32.500 -0.399 0.000 0.713 27 K HN -0.006 7.830 8.250 -0.566 0.075 0.442 28 Q N -2.254 117.403 119.800 -0.238 0.000 2.096 28 Q HA -0.293 3.941 4.340 -0.176 0.000 0.204 28 Q C 2.428 178.269 176.000 -0.266 0.000 0.982 28 Q CA 2.683 58.365 55.803 -0.202 0.000 0.850 28 Q CB -0.573 28.076 28.738 -0.149 0.000 0.901 28 Q HN -0.216 7.824 8.270 -0.236 0.089 0.422 29 A N -0.367 122.274 122.820 -0.298 0.000 1.908 29 A HA -0.299 3.754 4.320 -0.444 0.000 0.218 29 A C 2.619 179.966 177.584 -0.396 0.000 1.181 29 A CA 3.018 54.832 52.037 -0.372 0.000 0.627 29 A CB -0.815 17.983 19.000 -0.335 0.000 0.818 29 A HN -0.255 7.635 8.150 -0.274 0.095 0.445 30 K N -1.551 118.631 120.400 -0.364 0.000 2.147 30 K HA -0.298 3.919 4.320 -0.173 0.000 0.205 30 K C 2.128 178.618 176.600 -0.183 0.000 1.049 30 K CA 2.463 58.609 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 -0.239 7.697 8.250 -0.387 0.082 0.446 31 Q N -3.851 115.823 119.800 -0.211 0.000 2.482 31 Q HA -0.034 4.229 4.340 -0.128 0.000 0.209 31 Q C 0.653 176.521 176.000 -0.220 0.000 0.961 31 Q CA 0.138 55.837 55.803 -0.173 0.000 0.945 31 Q CB 0.084 28.733 28.738 -0.150 0.000 1.012 31 Q HN -0.510 7.485 8.270 -0.238 0.131 0.515 32 G N -0.558 108.032 108.800 -0.350 0.000 2.136 32 G HA2 -0.376 3.393 3.960 -0.319 0.000 0.242 32 G HA3 -0.376 3.179 3.960 -0.749 -0.045 0.242 32 G C -0.586 173.937 174.900 -0.629 0.000 0.989 32 G CA -0.007 44.780 45.100 -0.521 0.000 0.682 32 G HN 0.042 7.882 8.290 -0.366 0.230 0.522 33 D N 1.806 121.910 120.400 -0.493 0.000 2.524 33 D HA 0.305 4.805 4.640 -0.233 0.000 0.222 33 D C -0.194 175.930 176.300 -0.293 0.000 1.142 33 D CA -1.914 51.899 54.000 -0.312 0.000 0.973 33 D CB -1.481 39.212 40.800 -0.178 0.000 1.025 33 D HN -0.182 7.888 8.370 -0.427 0.044 0.519 34 F N 2.385 122.321 119.950 -0.024 0.000 2.186 34 F HA -0.487 4.024 4.527 -0.027 0.000 0.299 34 F C 1.762 177.550 175.800 -0.020 0.000 1.090 34 F CA 3.754 61.741 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 7.400 8.300 -0.386 0.000 0.489 35 A N -0.205 122.704 122.820 0.148 0.000 1.858 35 A HA -0.385 3.990 4.320 0.091 0.000 0.216 35 A C 1.585 179.192 177.584 0.038 0.000 1.190 35 A CA 3.258 55.343 52.037 0.081 0.000 0.617 35 A CB -1.113 17.920 19.000 0.054 0.000 0.827 35 A HN 0.245 8.463 8.150 0.137 0.015 0.443 36 A N -1.726 121.097 122.820 0.005 0.000 1.930 36 A HA -0.241 4.075 4.320 -0.006 0.000 0.217 36 A C 1.887 179.462 177.584 -0.016 0.000 1.175 36 A CA 2.211 54.239 52.037 -0.015 0.000 0.627 36 A CB -1.017 17.959 19.000 -0.040 0.000 0.815 36 A HN -0.058 8.087 8.150 -0.008 0.000 0.443 37 A N -0.841 121.968 122.820 -0.018 0.000 1.865 37 A HA -0.406 3.887 4.320 -0.044 0.000 0.217 37 A C 1.855 179.449 177.584 0.017 0.000 1.191 37 A CA 3.151 55.179 52.037 -0.014 0.000 0.623 37 A CB -0.848 18.150 19.000 -0.003 0.000 0.826 37 A HN -0.198 7.938 8.150 -0.023 0.000 0.444 38 K N -1.291 119.138 120.400 0.048 0.000 2.044 38 K HA -0.396 3.949 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 3.243 59.555 56.287 0.042 0.000 0.927 38 K CB -0.028 32.503 32.500 0.052 0.000 0.713 38 K HN -0.026 8.268 8.250 0.073 0.000 0.443 39 A N -1.051 121.780 122.820 0.018 0.000 1.902 39 A HA -0.256 4.071 4.320 0.012 0.000 0.217 39 A C 2.531 180.120 177.584 0.007 0.000 1.181 39 A CA 3.184 55.228 52.037 0.011 0.000 0.623 39 A CB -0.690 18.314 19.000 0.008 0.000 0.818 39 A HN -0.235 7.928 8.150 0.022 0.000 0.443 40 M N -1.821 117.780 119.600 0.002 0.000 2.132 40 M HA -0.327 4.155 4.480 0.003 0.000 0.263 40 M C 2.463 178.767 176.300 0.006 0.000 1.065 40 M CA 2.655 57.956 55.300 0.000 0.000 1.122 40 M CB -0.678 31.915 32.600 -0.013 0.000 1.365 40 M HN -0.110 8.104 8.290 -0.000 0.076 0.411 41 M N -0.718 118.887 119.600 0.008 0.000 2.117 41 M HA -0.470 4.018 4.480 0.014 0.000 0.262 41 M C 2.188 178.496 176.300 0.013 0.000 1.065 41 M CA 4.752 60.060 55.300 0.013 0.000 1.114 41 M CB -0.703 31.906 32.600 0.016 0.000 1.361 41 M HN 0.270 8.564 8.290 0.008 0.000 0.408 42 D N -0.308 120.100 120.400 0.012 0.000 2.104 42 D HA -0.295 4.351 4.640 0.010 0.000 0.194 42 D C 2.379 178.685 176.300 0.012 0.000 0.994 42 D CA 3.846 57.852 54.000 0.011 0.000 0.830 42 D CB -0.150 40.656 40.800 0.010 0.000 0.959 42 D HN -0.297 8.081 8.370 0.013 0.000 0.452 43 Q N -0.819 118.988 119.800 0.012 0.000 2.084 43 Q HA -0.342 4.006 4.340 0.013 0.000 0.202 43 Q C 2.637 178.647 176.000 0.017 0.000 0.978 43 Q CA 3.087 58.898 55.803 0.013 0.000 0.844 43 Q CB 0.039 28.784 28.738 0.012 0.000 0.898 43 Q HN -0.447 7.830 8.270 0.011 0.000 0.426 44 S N 0.283 115.994 115.700 0.019 0.000 2.359 44 S HA -0.478 4.008 4.470 0.027 0.000 0.224 44 S C 1.508 176.122 174.600 0.024 0.000 1.035 44 S CA 4.009 62.223 58.200 0.024 0.000 1.018 44 S CB -0.163 63.053 63.200 0.026 0.000 0.876 44 S HN 0.049 8.296 8.310 0.016 0.073 0.448 45 R N 1.178 121.689 120.500 0.018 0.000 2.083 45 R HA -0.351 3.997 4.340 0.015 0.000 0.237 45 R C 2.396 178.705 176.300 0.016 0.000 1.137 45 R CA 3.410 59.518 56.100 0.014 0.000 0.951 45 R CB -0.177 30.128 30.300 0.008 0.000 0.851 45 R HN 0.004 8.284 8.270 0.016 0.000 0.434 46 M N -1.533 118.077 119.600 0.016 0.000 2.117 46 M HA -0.396 4.093 4.480 0.015 0.000 0.262 46 M C 2.005 178.320 176.300 0.024 0.000 1.065 46 M CA 3.755 59.066 55.300 0.017 0.000 1.114 46 M CB -0.080 32.529 32.600 0.015 0.000 1.361 46 M HN -0.159 8.139 8.290 0.014 0.000 0.408 47 A N -0.183 122.653 122.820 0.026 0.000 1.902 47 A HA -0.286 4.051 4.320 0.029 0.000 0.217 47 A C 2.057 179.667 177.584 0.042 0.000 1.181 47 A CA 3.131 55.187 52.037 0.031 0.000 0.623 47 A CB -0.677 18.342 19.000 0.031 0.000 0.818 47 A HN 0.059 8.147 8.150 0.024 0.076 0.443 48 L N -2.583 118.667 121.223 0.044 0.000 2.056 48 L HA -0.478 3.904 4.340 0.070 0.000 0.207 48 L C 2.022 178.940 176.870 0.080 0.000 1.078 48 L CA 3.210 58.087 54.840 0.061 0.000 0.749 48 L CB -0.493 41.595 42.059 0.049 0.000 0.901 48 L HN 0.096 8.274 8.230 0.036 0.074 0.433 49 N N -0.386 118.345 118.700 0.053 0.000 2.069 49 N HA -0.399 4.370 4.740 0.048 0.000 0.191 49 N C 1.776 177.337 175.510 0.084 0.000 1.031 49 N CA 3.550 56.632 53.050 0.053 0.000 0.852 49 N CB -0.249 38.250 38.487 0.020 0.000 1.018 49 N HN 0.331 8.553 8.380 0.036 0.180 0.423 50 E N 0.153 120.389 120.200 0.060 0.000 2.077 50 E HA -0.315 4.066 4.350 0.051 0.000 0.193 50 E C 1.888 178.524 176.600 0.059 0.000 0.989 50 E CA 3.098 59.530 56.400 0.052 0.000 0.800 50 E CB 0.021 29.742 29.700 0.035 0.000 0.746 50 E HN -0.145 8.244 8.360 0.048 0.000 0.452 51 A N -0.962 121.897 122.820 0.066 0.000 1.877 51 A HA -0.290 4.050 4.320 0.034 0.000 0.216 51 A C 1.868 179.490 177.584 0.064 0.000 1.186 51 A CA 3.228 55.299 52.037 0.056 0.000 0.620 51 A CB -1.212 17.825 19.000 0.060 0.000 0.822 51 A HN -0.192 7.925 8.150 0.066 0.073 0.443 52 H N 0.272 119.351 119.070 0.016 0.000 2.353 52 H HA -0.253 4.313 4.556 0.017 0.000 0.300 52 H C 2.425 177.760 175.328 0.011 0.000 1.090 52 H CA 4.131 60.188 56.048 0.015 0.000 1.327 52 H CB 0.370 30.140 29.762 0.014 0.000 1.383 52 H HN 0.376 8.657 8.280 0.200 0.119 0.508 53 L N -1.536 119.776 121.223 0.149 0.000 2.046 53 L HA -0.327 4.096 4.340 0.138 0.000 0.208 53 L C 2.527 179.399 176.870 0.003 0.000 1.077 53 L CA 3.262 58.157 54.840 0.091 0.000 0.747 53 L CB -0.116 41.991 42.059 0.080 0.000 0.896 53 L HN 0.129 8.386 8.230 0.173 0.076 0.432 54 V N -1.019 118.892 119.914 -0.005 0.000 2.343 54 V HA -0.548 3.564 4.120 -0.013 0.000 0.247 54 V C 2.010 178.071 176.094 -0.056 0.000 1.051 54 V CA 4.019 66.306 62.300 -0.021 0.000 1.036 54 V CB -0.477 31.340 31.823 -0.011 0.000 0.654 54 V HN -0.377 7.823 8.190 0.016 0.000 0.451 55 Q N -0.828 118.912 119.800 -0.100 0.000 2.084 55 Q HA -0.357 3.929 4.340 -0.090 0.000 0.202 55 Q C 2.314 178.218 176.000 -0.160 0.000 0.978 55 Q CA 3.518 59.238 55.803 -0.139 0.000 0.844 55 Q CB -0.207 28.415 28.738 -0.194 0.000 0.898 55 Q HN 0.054 8.196 8.270 -0.095 0.071 0.426 56 T N 1.825 116.251 114.554 -0.213 0.000 2.665 56 T HA -0.494 3.762 4.350 -0.157 0.000 0.268 56 T C 1.831 176.493 174.700 -0.063 0.000 1.035 56 T CA 4.535 66.553 62.100 -0.137 0.000 1.151 56 T CB -0.657 68.173 68.868 -0.063 0.000 0.862 56 T HN 0.239 8.143 8.240 -0.261 0.180 0.438 57 K N 2.336 122.709 120.400 -0.045 0.000 2.097 57 K HA -0.245 4.065 4.320 -0.017 0.000 0.206 57 K C 2.393 178.975 176.600 -0.029 0.000 1.049 57 K CA 3.288 59.559 56.287 -0.026 0.000 0.933 57 K CB -0.315 32.175 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 -2.693 118.506 121.223 -0.040 0.000 2.362 58 L HA -0.231 4.093 4.340 -0.027 0.000 0.219 58 L C 1.667 178.516 176.870 -0.034 0.000 1.134 58 L CA 2.609 57.428 54.840 -0.035 0.000 0.807 58 L CB -0.115 41.920 42.059 -0.040 0.000 0.927 58 L HN -0.383 7.718 8.230 -0.051 0.098 0.447 59 I N -1.344 119.200 120.570 -0.042 0.000 2.867 59 I HA -0.305 3.848 4.170 -0.027 0.000 0.265 59 I C 2.152 178.257 176.117 -0.021 0.000 1.162 59 I CA 2.439 63.719 61.300 -0.033 0.000 1.471 59 I CB 0.131 38.105 38.000 -0.043 0.000 1.123 59 I HN -0.038 7.971 8.210 -0.054 0.169 0.440 60 E N 1.610 121.799 120.200 -0.019 0.000 2.106 60 E HA -0.218 4.128 4.350 -0.007 0.000 0.192 60 E C 1.218 177.813 176.600 -0.008 0.000 0.984 60 E CA 2.518 58.913 56.400 -0.010 0.000 0.806 60 E CB 0.403 30.099 29.700 -0.007 0.000 0.750 60 E HN 0.185 8.530 8.360 -0.025 0.000 0.458 61 G N -0.651 108.143 108.800 -0.011 0.000 3.820 61 G HA2 0.192 4.147 3.960 -0.008 0.000 0.293 61 G HA3 0.192 4.148 3.960 -0.006 0.000 0.293 61 G C -1.599 173.295 174.900 -0.010 0.000 1.152 61 G CA -1.111 43.984 45.100 -0.009 0.000 0.921 61 G HN -0.608 7.673 8.290 -0.014 0.000 0.544 62 D N 0.885 121.279 120.400 -0.011 0.000 2.772 62 D HA -0.393 4.368 4.640 -0.013 -0.129 0.227 62 D C 0.043 176.338 176.300 -0.008 0.000 1.114 62 D CA 0.542 54.536 54.000 -0.011 0.000 0.832 62 D CB -0.553 40.241 40.800 -0.009 0.000 1.154 62 D HN -0.810 7.390 8.370 -0.011 0.164 0.514 63 A N 4.969 127.783 122.820 -0.009 0.000 3.447 63 A HA -0.135 4.181 4.320 -0.007 0.000 0.142 63 A C 0.234 177.815 177.584 -0.006 0.000 1.271 63 A CA 1.003 53.036 52.037 -0.007 0.000 1.067 63 A CB 0.719 19.714 19.000 -0.008 0.000 1.324 63 A HN 0.329 8.473 8.150 -0.011 0.000 0.654 64 G N -2.596 106.200 108.800 -0.006 0.000 3.421 64 G HA2 -0.125 4.052 3.960 -0.004 0.000 0.686 64 G HA3 -0.125 3.832 3.960 -0.005 0.000 0.686 64 G C -0.454 174.444 174.900 -0.004 0.000 1.056 64 G CA -0.333 44.764 45.100 -0.005 0.000 0.891 64 G HN -0.133 8.153 8.290 -0.006 0.000 0.514 65 E N 3.142 123.340 120.200 -0.004 0.000 2.106 65 E HA -0.149 4.199 4.350 -0.003 0.000 0.192 65 E C 0.633 177.232 176.600 -0.003 0.000 0.984 65 E CA 0.953 57.351 56.400 -0.003 0.000 0.806 65 E CB 0.231 29.929 29.700 -0.003 0.000 0.750 65 E HN 0.270 8.627 8.360 -0.004 0.000 0.458 66 G N -0.974 107.825 108.800 -0.002 0.000 2.562 66 G HA2 0.088 4.047 3.960 -0.002 0.000 0.275 66 G HA3 0.088 4.047 3.960 -0.002 0.000 0.275 66 G C -0.651 174.248 174.900 -0.002 0.000 1.196 66 G CA -1.039 44.060 45.100 -0.002 0.000 0.908 66 G HN -0.534 7.755 8.290 -0.003 0.000 0.524 67 K N -0.173 120.226 120.400 -0.001 0.000 2.155 67 K HA -0.324 3.995 4.320 -0.001 0.000 0.230 67 K C 1.159 177.759 176.600 -0.001 0.000 0.880 67 K CA 1.962 58.249 56.287 -0.001 0.000 1.043 67 K CB -0.201 32.299 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 -1.263 118.337 119.600 -0.001 0.000 2.159 68 M HA -0.085 4.395 4.480 -0.001 0.000 0.263 68 M C 1.013 177.312 176.300 -0.001 0.000 1.063 68 M CA 0.946 56.245 55.300 -0.001 0.000 1.110 68 M CB -0.758 31.842 32.600 -0.000 0.000 1.374 68 M HN -0.217 8.073 8.290 -0.001 0.000 0.411 69 K N 1.217 121.616 120.400 -0.001 0.000 2.580 69 K HA -0.128 4.192 4.320 -0.001 0.000 0.278 69 K C -0.706 175.892 176.600 -0.003 0.000 0.960 69 K CA 0.855 57.141 56.287 -0.002 0.000 0.988 69 K CB 0.620 33.119 32.500 -0.002 0.000 0.887 69 K HN -0.265 7.984 8.250 -0.001 0.000 0.509 70 V N -2.116 117.796 119.914 -0.003 0.000 3.155 70 V HA 0.384 4.666 4.120 -0.005 -0.165 0.313 70 V C -0.455 175.635 176.094 -0.005 0.000 1.162 70 V CA -2.763 59.534 62.300 -0.005 0.000 1.048 70 V CB 1.897 33.717 31.823 -0.005 0.000 1.092 70 V HN -0.138 8.051 8.190 -0.003 0.000 0.447 71 S N -0.673 115.023 115.700 -0.007 0.000 2.544 71 S HA -0.122 4.343 4.470 -0.008 0.000 0.290 71 S C 1.708 176.303 174.600 -0.007 0.000 1.276 71 S CA 0.332 58.527 58.200 -0.008 0.000 1.075 71 S CB 0.425 63.618 63.200 -0.011 0.000 0.849 71 S HN 0.165 8.470 8.310 -0.008 0.000 0.494 72 L N 8.128 129.347 121.223 -0.006 0.000 2.083 72 L HA -0.210 4.129 4.340 -0.003 0.000 0.209 72 L C 1.497 178.364 176.870 -0.005 0.000 1.083 72 L CA 2.427 57.264 54.840 -0.004 0.000 0.752 72 L CB -0.323 41.733 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 -3.391 116.517 119.914 -0.010 0.000 2.867 73 V HA -0.363 3.749 4.120 -0.013 0.000 0.260 73 V C 1.166 177.253 176.094 -0.013 0.000 1.099 73 V CA 2.512 64.804 62.300 -0.014 0.000 1.122 73 V CB -0.922 30.889 31.823 -0.021 0.000 0.708 73 V HN -0.366 7.818 8.190 -0.011 0.000 0.490 74 L N 0.493 121.709 121.223 -0.011 0.000 1.989 74 L HA -0.309 4.020 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 3.304 58.137 54.840 -0.013 0.000 0.749 74 L CB -0.702 41.349 42.059 -0.014 0.000 0.890 74 L HN -0.649 7.407 8.230 -0.011 0.167 0.431 75 V N -1.190 118.725 119.914 0.002 0.000 2.332 75 V HA -0.580 3.547 4.120 0.011 0.000 0.248 75 V C 1.901 178.010 176.094 0.026 0.000 1.055 75 V CA 4.774 67.081 62.300 0.012 0.000 1.038 75 V CB -0.579 31.251 31.823 0.011 0.000 0.651 75 V HN -0.624 7.566 8.190 -0.000 0.000 0.450 76 E N 0.230 120.443 120.200 0.023 0.000 2.058 76 E HA -0.476 3.914 4.350 0.067 0.000 0.194 76 E C 1.640 178.273 176.600 0.054 0.000 0.997 76 E CA 3.050 59.474 56.400 0.041 0.000 0.801 76 E CB -0.571 29.134 29.700 0.009 0.000 0.746 76 E HN -0.729 7.574 8.360 0.011 0.064 0.450 77 A N -1.092 121.737 122.820 0.015 0.000 1.902 77 A HA -0.342 3.976 4.320 -0.004 0.000 0.217 77 A C 1.819 179.434 177.584 0.051 0.000 1.181 77 A CA 3.304 55.349 52.037 0.013 0.000 0.623 77 A CB -0.659 18.331 19.000 -0.015 0.000 0.818 77 A HN 0.375 8.346 8.150 0.001 0.179 0.443 78 Q N 0.144 119.965 119.800 0.034 0.000 2.084 78 Q HA -0.260 4.303 4.340 0.024 -0.209 0.202 78 Q C 2.337 178.374 176.000 0.061 0.000 0.978 78 Q CA 2.753 58.576 55.803 0.034 0.000 0.844 78 Q CB 0.165 28.913 28.738 0.016 0.000 0.898 78 Q HN 0.087 8.187 8.270 0.021 0.182 0.426 79 L N 0.067 121.336 121.223 0.077 0.000 2.012 79 L HA -0.441 3.922 4.340 0.039 0.000 0.210 79 L C 1.830 178.741 176.870 0.068 0.000 1.073 79 L CA 3.447 58.329 54.840 0.071 0.000 0.748 79 L CB -0.519 41.596 42.059 0.093 0.000 0.891 79 L HN 0.256 8.440 8.230 0.074 0.090 0.431 80 H N -0.520 118.554 119.070 0.007 0.000 2.326 80 H HA -0.180 4.381 4.556 0.009 0.000 0.301 80 H C 2.796 178.135 175.328 0.018 0.000 1.081 80 H CA 4.173 60.227 56.048 0.010 0.000 1.334 80 H CB 0.535 30.301 29.762 0.006 0.000 1.385 80 H HN -0.633 7.835 8.280 0.314 0.000 0.504 81 L N -0.663 120.645 121.223 0.142 0.000 2.046 81 L HA -0.430 3.970 4.340 0.100 0.000 0.208 81 L C 2.268 179.184 176.870 0.077 0.000 1.077 81 L CA 3.610 58.509 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 0.182 8.506 8.230 0.155 0.000 0.432 82 M N -1.885 117.753 119.600 0.063 0.000 2.117 82 M HA -0.303 4.216 4.480 0.065 0.000 0.262 82 M C 2.297 178.612 176.300 0.024 0.000 1.065 82 M CA 2.572 57.901 55.300 0.049 0.000 1.114 82 M CB -1.226 31.397 32.600 0.039 0.000 1.361 82 M HN 0.751 8.961 8.290 0.065 0.118 0.408 83 T N -0.283 114.270 114.554 -0.001 0.000 2.708 83 T HA -0.351 3.987 4.350 -0.020 0.000 0.266 83 T C 2.316 177.007 174.700 -0.014 0.000 1.037 83 T CA 4.002 66.084 62.100 -0.029 0.000 1.146 83 T CB -1.090 67.722 68.868 -0.095 0.000 0.865 83 T HN -0.085 8.153 8.240 -0.003 0.000 0.435 84 S N 3.240 118.939 115.700 -0.002 0.000 2.356 84 S HA -0.302 4.174 4.470 0.010 0.000 0.223 84 S C 1.812 176.430 174.600 0.030 0.000 1.032 84 S CA 4.548 62.760 58.200 0.019 0.000 1.005 84 S CB -0.269 62.957 63.200 0.042 0.000 0.867 84 S HN -0.006 8.304 8.310 0.000 0.000 0.449 85 M N 2.377 122.000 119.600 0.038 0.000 2.080 85 M HA -0.366 4.135 4.480 0.035 0.000 0.260 85 M C 1.523 177.838 176.300 0.025 0.000 1.068 85 M CA 3.751 59.072 55.300 0.036 0.000 1.109 85 M CB 0.104 32.732 32.600 0.047 0.000 1.342 85 M HN 0.006 8.323 8.290 0.046 0.000 0.405 86 L N -0.596 120.640 121.223 0.022 0.000 2.017 86 L HA -0.238 4.112 4.340 0.016 0.000 0.208 86 L C 1.452 178.333 176.870 0.019 0.000 1.073 86 L CA 3.331 58.182 54.840 0.017 0.000 0.745 86 L CB -0.400 41.667 42.059 0.013 0.000 0.894 86 L HN -0.210 8.035 8.230 0.024 0.000 0.432 87 A N -1.223 121.609 122.820 0.019 0.000 1.883 87 A HA -0.407 3.929 4.320 0.027 0.000 0.217 87 A C 1.944 179.550 177.584 0.036 0.000 1.186 87 A CA 3.288 55.341 52.037 0.027 0.000 0.624 87 A CB -1.047 17.967 19.000 0.023 0.000 0.822 87 A HN 0.225 8.384 8.150 0.014 0.000 0.444 88 R N -1.473 119.048 120.500 0.034 0.000 2.091 88 R HA -0.417 3.949 4.340 0.042 0.000 0.238 88 R C 1.933 178.252 176.300 0.031 0.000 1.136 88 R CA 3.566 59.687 56.100 0.036 0.000 0.959 88 R CB -0.148 30.172 30.300 0.032 0.000 0.856 88 R HN 0.162 8.450 8.270 0.031 0.000 0.437 89 E N -0.437 119.778 120.200 0.024 0.000 2.051 89 E HA -0.277 4.084 4.350 0.018 0.000 0.192 89 E C 2.546 179.162 176.600 0.026 0.000 0.991 89 E CA 3.065 59.477 56.400 0.020 0.000 0.799 89 E CB -0.212 29.496 29.700 0.014 0.000 0.748 89 E HN -0.349 8.025 8.360 0.023 0.000 0.449 90 L N -1.158 120.083 121.223 0.029 0.000 2.056 90 L HA -0.336 4.022 4.340 0.031 0.000 0.207 90 L C 2.377 179.276 176.870 0.048 0.000 1.078 90 L CA 3.137 57.998 54.840 0.035 0.000 0.749 90 L CB -0.028 42.051 42.059 0.033 0.000 0.901 90 L HN -0.090 8.157 8.230 0.028 0.000 0.433 91 I N -0.421 120.180 120.570 0.051 0.000 2.286 91 I HA -0.593 3.620 4.170 0.073 0.000 0.248 91 I C 1.842 177.992 176.117 0.056 0.000 1.115 91 I CA 4.454 65.790 61.300 0.059 0.000 1.392 91 I CB -0.451 37.582 38.000 0.055 0.000 1.065 91 I HN 0.574 8.636 8.210 0.046 0.175 0.418 92 T N 3.079 117.660 114.554 0.044 0.000 2.684 92 T HA -0.310 4.066 4.350 0.043 0.000 0.267 92 T C 2.181 176.914 174.700 0.055 0.000 1.036 92 T CA 4.557 66.683 62.100 0.043 0.000 1.148 92 T CB -0.609 68.277 68.868 0.030 0.000 0.863 92 T HN 0.187 8.356 8.240 0.039 0.095 0.436 93 E N 1.547 121.777 120.200 0.049 0.000 2.077 93 E HA -0.272 4.101 4.350 0.038 0.000 0.193 93 E C 2.498 179.143 176.600 0.074 0.000 0.989 93 E CA 2.936 59.364 56.400 0.047 0.000 0.800 93 E CB -0.527 29.193 29.700 0.033 0.000 0.746 93 E HN -0.535 7.771 8.360 0.042 0.080 0.452 94 L N -0.666 120.617 121.223 0.100 0.000 2.042 94 L HA -0.338 4.066 4.340 0.107 0.000 0.210 94 L C 2.820 179.896 176.870 0.344 0.000 1.076 94 L CA 3.140 58.081 54.840 0.168 0.000 0.749 94 L CB -0.193 41.977 42.059 0.185 0.000 0.893 94 L HN 0.196 8.400 8.230 0.084 0.076 0.432 95 I N 0.163 120.879 120.570 0.243 0.000 2.226 95 I HA -0.526 3.815 4.170 0.286 0.000 0.245 95 I C 2.213 178.484 176.117 0.258 0.000 1.100 95 I CA 4.178 65.625 61.300 0.245 0.000 1.374 95 I CB -0.104 37.957 38.000 0.102 0.000 1.057 95 I HN 0.515 8.632 8.210 0.146 0.181 0.413 96 E N 0.682 120.969 120.200 0.145 0.000 2.118 96 E HA -0.323 4.060 4.350 0.056 0.000 0.195 96 E C 2.482 179.124 176.600 0.069 0.000 0.992 96 E CA 3.167 59.613 56.400 0.077 0.000 0.804 96 E CB -0.146 29.575 29.700 0.034 0.000 0.741 96 E HN -0.226 8.131 8.360 0.118 0.074 0.458 97 L N -1.738 119.526 121.223 0.069 0.000 2.046 97 L HA -0.447 3.881 4.340 -0.021 0.000 0.208 97 L C 2.291 179.145 176.870 -0.026 0.000 1.077 97 L CA 3.277 58.108 54.840 -0.016 0.000 0.747 97 L CB -0.288 41.721 42.059 -0.083 0.000 0.896 97 L HN -0.166 8.024 8.230 0.095 0.097 0.432 98 H N -1.928 117.197 119.070 0.092 0.000 2.387 98 H HA -0.410 4.210 4.556 0.106 0.000 0.299 98 H C 1.504 176.978 175.328 0.243 0.000 1.099 98 H CA 3.985 60.124 56.048 0.151 0.000 1.315 98 H CB -0.311 29.548 29.762 0.162 0.000 1.380 98 H HN -0.293 8.058 8.280 0.261 0.086 0.513 99 E N -2.094 118.292 120.200 0.310 0.000 2.077 99 E HA -0.307 3.964 4.350 -0.132 0.000 0.193 99 E C 2.250 178.812 176.600 -0.063 0.000 0.989 99 E CA 2.422 58.788 56.400 -0.058 0.000 0.800 99 E CB 0.225 29.711 29.700 -0.357 0.000 0.746 99 E HN -0.497 7.937 8.360 0.291 0.100 0.452 100 K N -0.274 120.111 120.400 -0.024 0.000 2.148 100 K HA -0.229 4.058 4.320 -0.054 0.000 0.204 100 K C 2.006 178.603 176.600 -0.004 0.000 1.050 100 K CA 2.568 58.837 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 -0.325 7.839 8.250 0.000 0.086 0.446 101 L N -2.983 118.251 121.223 0.019 0.000 2.642 101 L HA -0.226 4.116 4.340 0.002 0.000 0.236 101 L C 0.353 177.260 176.870 0.062 0.000 1.169 101 L CA 0.815 55.669 54.840 0.025 0.000 0.851 101 L CB -0.440 41.625 42.059 0.010 0.000 0.968 101 L HN 0.020 8.061 8.230 0.027 0.205 0.453 102 K N -3.280 117.164 120.400 0.074 0.000 8.125 102 K HA -0.397 3.989 4.320 0.050 -0.036 0.489 102 K C -0.575 176.149 176.600 0.207 0.000 0.360 102 K CA 1.780 58.121 56.287 0.090 0.000 1.963 102 K CB -2.206 30.329 32.500 0.058 0.000 0.652 102 K HN -0.206 7.823 8.250 0.050 0.251 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 0.129 0.000 0.244 103 A CA 0.000 52.147 52.037 0.183 0.000 0.836 103 A CB 0.000 19.072 19.000 0.120 0.000 0.831 103 A HN 0.000 8.149 8.150 0.128 0.078 0.486