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 1aoy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRSSAKQEEL VKAFKALLKE EKFSSQGEIV AALQEQGFDN INQSKVSRML DATA SEQUENCE TKFGAVRTRN AKMEMVYCLP AELGVPTT 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 4.482 4.480 0.003 0.000 0.000 1 M C 0.000 176.302 176.300 0.003 0.000 0.000 1 M CA 0.000 55.302 55.300 0.003 0.000 0.000 1 M CB 0.000 32.602 32.600 0.002 0.000 0.000 2 R N 1.603 122.105 120.500 0.004 0.000 2.631 2 R HA 0.210 4.552 4.340 0.004 0.000 0.289 2 R C -0.506 175.797 176.300 0.005 0.000 1.303 2 R CA 0.285 56.388 56.100 0.005 0.000 0.989 2 R CB 0.640 30.943 30.300 0.005 0.000 1.208 2 R HN 0.055 8.328 8.270 0.005 0.000 0.461 3 S N 6.739 122.442 115.700 0.005 0.000 3.158 3 S HA 0.159 4.632 4.470 0.006 0.000 0.215 3 S C -0.550 174.053 174.600 0.006 0.000 1.359 3 S CA -0.147 58.056 58.200 0.005 0.000 0.974 3 S CB -0.069 63.133 63.200 0.003 0.000 1.336 3 S HN 0.294 8.606 8.310 0.004 0.000 0.488 4 S N 4.237 119.942 115.700 0.008 0.000 2.422 4 S HA 0.102 4.576 4.470 0.007 0.000 0.308 4 S C -0.904 173.704 174.600 0.012 0.000 1.097 4 S CA -0.552 57.653 58.200 0.009 0.000 1.099 4 S CB 0.913 64.119 63.200 0.009 0.000 0.976 4 S HN -0.084 8.231 8.310 0.009 0.000 0.471 5 A N 5.691 128.518 122.820 0.012 0.000 2.906 5 A HA 0.030 4.361 4.320 0.018 0.000 0.289 5 A C -0.602 176.996 177.584 0.024 0.000 1.675 5 A CA -0.009 52.037 52.037 0.016 0.000 1.372 5 A CB -0.322 18.684 19.000 0.010 0.000 1.091 5 A HN 0.466 8.621 8.150 0.009 0.000 0.579 6 K N 2.479 122.897 120.400 0.030 0.000 2.109 6 K HA 0.087 4.425 4.320 0.030 0.000 0.243 6 K C 0.621 177.254 176.600 0.055 0.000 1.006 6 K CA -0.976 55.332 56.287 0.035 0.000 0.917 6 K CB 1.124 33.641 32.500 0.028 0.000 1.081 6 K HN -0.157 8.089 8.250 0.029 0.021 0.468 7 Q N 1.886 121.720 119.800 0.056 0.000 2.292 7 Q HA -0.047 4.365 4.340 0.119 0.000 0.247 7 Q C -0.327 175.721 176.000 0.080 0.000 0.911 7 Q CA -0.084 55.768 55.803 0.081 0.000 0.948 7 Q CB -0.945 27.829 28.738 0.059 0.000 1.093 7 Q HN 0.535 8.830 8.270 0.041 0.000 0.428 8 E N -0.775 119.471 120.200 0.076 0.000 2.463 8 E HA -0.161 4.228 4.350 0.065 0.000 0.191 8 E C 0.699 177.355 176.600 0.092 0.000 1.083 8 E CA 1.177 57.619 56.400 0.070 0.000 0.872 8 E CB -0.348 29.384 29.700 0.053 0.000 0.966 8 E HN -0.449 7.831 8.360 0.070 0.122 0.491 9 E N -1.728 118.561 120.200 0.148 0.000 2.206 9 E HA 0.003 4.456 4.350 0.171 0.000 0.195 9 E C 1.151 177.881 176.600 0.216 0.000 0.935 9 E CA 2.357 58.897 56.400 0.234 0.000 0.875 9 E CB 0.141 30.036 29.700 0.325 0.000 0.841 9 E HN -0.043 8.295 8.360 0.159 0.117 0.477 10 L N -0.428 120.866 121.223 0.118 0.000 2.261 10 L HA -0.228 3.480 4.340 -1.054 0.000 0.216 10 L C 1.489 178.276 176.870 -0.138 0.000 1.114 10 L CA 2.877 57.516 54.840 -0.335 0.000 0.777 10 L CB -0.417 41.495 42.059 -0.245 0.000 0.910 10 L HN 0.187 8.552 8.230 0.225 0.000 0.440 11 V N -2.577 117.338 119.914 0.000 0.000 2.446 11 V HA -0.358 3.790 4.120 0.046 0.000 0.244 11 V C 1.465 177.516 176.094 -0.072 0.000 1.039 11 V CA 3.862 66.169 62.300 0.012 0.000 1.045 11 V CB -0.653 31.224 31.823 0.091 0.000 0.681 11 V HN -0.271 7.898 8.190 0.035 0.042 0.459 12 K N 0.681 121.072 120.400 -0.015 0.000 2.057 12 K HA -0.340 3.947 4.320 -0.055 0.000 0.206 12 K C 2.087 178.681 176.600 -0.010 0.000 1.050 12 K CA 2.794 59.072 56.287 -0.015 0.000 0.935 12 K CB -1.727 30.790 32.500 0.027 0.000 0.715 12 K HN -0.789 7.396 8.250 0.027 0.082 0.439 13 A N -0.336 122.496 122.820 0.020 0.000 1.865 13 A HA -0.284 4.069 4.320 0.056 0.000 0.217 13 A C 1.360 178.909 177.584 -0.058 0.000 1.191 13 A CA 3.157 55.202 52.037 0.012 0.000 0.623 13 A CB -0.670 18.335 19.000 0.010 0.000 0.826 13 A HN 0.075 8.253 8.150 0.047 0.000 0.444 14 F N -0.657 119.152 119.950 -0.236 0.000 2.025 14 F HA -0.486 3.904 4.527 -0.229 0.000 0.297 14 F C 1.553 177.216 175.800 -0.229 0.000 1.132 14 F CA 4.141 62.000 58.000 -0.236 0.000 1.191 14 F CB 0.228 39.111 39.000 -0.196 0.000 0.963 14 F HN -0.539 7.765 8.300 0.008 0.000 0.481 15 K N -2.741 117.580 120.400 -0.132 0.000 2.074 15 K HA -0.481 3.721 4.320 -0.197 0.000 0.209 15 K C 2.419 178.942 176.600 -0.129 0.000 1.048 15 K CA 3.009 59.180 56.287 -0.192 0.000 0.926 15 K CB -0.771 31.584 32.500 -0.241 0.000 0.713 15 K HN -0.421 7.752 8.250 -0.129 0.000 0.444 16 A N -0.201 122.567 122.820 -0.087 0.000 1.858 16 A HA -0.221 4.083 4.320 -0.028 0.000 0.216 16 A C 2.286 179.866 177.584 -0.007 0.000 1.190 16 A CA 2.949 54.966 52.037 -0.033 0.000 0.617 16 A CB -0.850 18.148 19.000 -0.002 0.000 0.827 16 A HN -0.232 7.857 8.150 -0.084 0.011 0.443 17 L N -2.294 118.916 121.223 -0.021 0.000 2.013 17 L HA -0.405 4.250 4.340 0.284 -0.144 0.212 17 L C 2.861 179.841 176.870 0.182 0.000 1.073 17 L CA 2.911 57.823 54.840 0.120 0.000 0.753 17 L CB -0.297 41.663 42.059 -0.165 0.000 0.890 17 L HN -0.076 8.106 8.230 -0.078 0.000 0.432 18 L N -3.330 117.865 121.223 -0.047 0.000 2.017 18 L HA -0.329 4.079 4.340 0.113 0.000 0.208 18 L C 3.055 179.945 176.870 0.033 0.000 1.073 18 L CA 2.834 57.671 54.840 -0.005 0.000 0.745 18 L CB -0.333 41.642 42.059 -0.141 0.000 0.894 18 L HN -0.483 7.619 8.230 -0.213 0.000 0.432 19 K N -1.520 118.878 120.400 -0.003 0.000 2.360 19 K HA -0.250 4.074 4.320 0.007 0.000 0.201 19 K C 1.895 178.498 176.600 0.005 0.000 1.046 19 K CA 2.600 58.888 56.287 0.001 0.000 0.945 19 K CB -0.389 32.103 32.500 -0.013 0.000 0.750 19 K HN -0.232 7.997 8.250 -0.035 0.000 0.464 20 E N -1.880 118.329 120.200 0.015 0.000 2.274 20 E HA -0.120 4.222 4.350 -0.013 0.000 0.194 20 E C -0.838 175.734 176.600 -0.047 0.000 0.996 20 E CA 0.606 56.999 56.400 -0.011 0.000 0.840 20 E CB 0.339 30.037 29.700 -0.004 0.000 0.772 20 E HN -0.600 7.631 8.360 0.039 0.152 0.491 21 E N -3.398 116.783 120.200 -0.032 0.000 2.442 21 E HA -0.409 3.937 4.350 -0.008 0.000 0.177 21 E C -1.438 175.078 176.600 -0.141 0.000 1.505 21 E CA 0.765 57.136 56.400 -0.049 0.000 0.662 21 E CB -2.055 27.624 29.700 -0.034 0.000 1.117 21 E HN -0.273 7.937 8.360 0.012 0.157 0.375 22 K N -1.905 118.336 120.400 -0.266 0.000 2.770 22 K HA 0.186 4.324 4.320 -0.304 0.000 0.195 22 K C -1.279 175.019 176.600 -0.504 0.000 1.515 22 K CA 0.251 56.249 56.287 -0.481 0.000 1.199 22 K CB 2.023 34.052 32.500 -0.784 0.000 1.681 22 K HN 0.113 8.241 8.250 -0.203 0.000 0.586 23 F N 0.559 120.513 119.950 0.006 0.000 2.438 23 F HA 0.152 4.915 4.527 0.018 -0.225 0.356 23 F C 0.816 176.640 175.800 0.040 0.000 1.099 23 F CA -1.307 56.711 58.000 0.030 0.000 1.185 23 F CB 0.368 39.389 39.000 0.035 0.000 1.115 23 F HN -0.028 7.970 8.300 -0.503 0.000 0.526 24 S N 1.206 116.991 115.700 0.143 0.000 2.540 24 S HA 0.056 4.484 4.470 -0.070 0.000 0.218 24 S C -1.077 173.509 174.600 -0.023 0.000 0.977 24 S CA 0.107 58.308 58.200 0.002 0.000 0.918 24 S CB 0.395 63.580 63.200 -0.026 0.000 0.806 24 S HN 0.403 9.255 8.310 0.154 -0.450 0.496 25 S N -2.123 113.673 115.700 0.160 0.000 2.636 25 S HA 0.190 4.763 4.470 0.171 0.000 0.268 25 S C 0.384 175.193 174.600 0.347 0.000 1.159 25 S CA -0.705 57.623 58.200 0.214 0.000 0.815 25 S CB 2.273 65.541 63.200 0.114 0.000 1.130 25 S HN -0.716 7.695 8.310 0.266 0.058 0.471 26 Q N 1.777 121.762 119.800 0.309 0.000 1.990 26 Q HA -0.255 4.153 4.340 0.114 0.000 0.200 26 Q C 2.074 178.124 176.000 0.084 0.000 0.980 26 Q CA 3.397 59.298 55.803 0.163 0.000 0.832 26 Q CB -0.401 28.415 28.738 0.131 0.000 0.897 26 Q HN 0.564 9.010 8.270 0.293 0.000 0.427 27 G N -1.752 107.098 108.800 0.084 0.000 2.517 27 G HA2 -0.306 3.679 3.960 0.042 0.000 0.222 27 G HA3 -0.306 3.690 3.960 0.059 0.000 0.222 27 G C 1.135 176.067 174.900 0.052 0.000 1.109 27 G CA 1.868 47.002 45.100 0.057 0.000 0.746 27 G HN 0.300 8.649 8.290 0.098 0.000 0.576 28 E N 0.945 121.198 120.200 0.087 0.000 2.047 28 E HA -0.233 4.194 4.350 0.129 0.000 0.191 28 E C 2.031 178.625 176.600 -0.010 0.000 0.987 28 E CA 2.535 59.014 56.400 0.131 0.000 0.799 28 E CB -0.114 29.741 29.700 0.259 0.000 0.752 28 E HN -0.434 7.956 8.360 0.114 0.039 0.449 29 I N -1.323 119.122 120.570 -0.209 0.000 2.761 29 I HA -0.202 3.305 4.170 -1.105 0.000 0.261 29 I C 1.279 177.220 176.117 -0.293 0.000 1.198 29 I CA 2.874 63.803 61.300 -0.618 0.000 1.482 29 I CB -0.107 37.446 38.000 -0.746 0.000 1.100 29 I HN -0.570 7.600 8.210 -0.068 0.000 0.445 30 V N 2.086 121.933 119.914 -0.112 0.000 2.261 30 V HA -0.538 3.566 4.120 -0.025 0.000 0.246 30 V C 1.516 177.597 176.094 -0.022 0.000 1.047 30 V CA 4.552 66.831 62.300 -0.036 0.000 1.015 30 V CB -0.678 31.148 31.823 0.005 0.000 0.642 30 V HN -0.035 7.986 8.190 -0.074 0.125 0.446 31 A N -1.679 121.135 122.820 -0.011 0.000 1.898 31 A HA -0.409 3.929 4.320 0.030 0.000 0.216 31 A C 1.377 178.973 177.584 0.020 0.000 1.181 31 A CA 2.872 54.921 52.037 0.020 0.000 0.620 31 A CB -0.803 18.222 19.000 0.041 0.000 0.819 31 A HN -0.543 7.601 8.150 -0.010 0.000 0.442 32 A N -0.851 121.953 122.820 -0.028 0.000 1.892 32 A HA -0.379 3.989 4.320 0.080 0.000 0.218 32 A C 2.005 179.601 177.584 0.020 0.000 1.188 32 A CA 2.874 54.903 52.037 -0.014 0.000 0.631 32 A CB -0.550 18.322 19.000 -0.213 0.000 0.822 32 A HN -0.565 7.539 8.150 -0.077 0.000 0.447 33 L N -4.503 116.713 121.223 -0.012 0.000 2.201 33 L HA -0.391 4.080 4.340 0.217 0.000 0.212 33 L C 2.326 179.355 176.870 0.265 0.000 1.105 33 L CA 2.655 57.581 54.840 0.143 0.000 0.775 33 L CB -0.576 41.477 42.059 -0.010 0.000 0.913 33 L HN -0.281 7.885 8.230 -0.106 0.000 0.440 34 Q N -2.392 117.492 119.800 0.140 0.000 2.167 34 Q HA -0.262 4.390 4.340 0.151 -0.221 0.202 34 Q C 1.979 178.032 176.000 0.088 0.000 0.970 34 Q CA 2.489 58.363 55.803 0.118 0.000 0.855 34 Q CB -0.164 28.618 28.738 0.073 0.000 0.911 34 Q HN -0.459 7.720 8.270 0.082 0.140 0.438 35 E N -2.274 117.977 120.200 0.084 0.000 2.158 35 E HA -0.181 4.196 4.350 0.045 0.000 0.191 35 E C 1.869 178.505 176.600 0.060 0.000 0.982 35 E CA 1.433 57.871 56.400 0.064 0.000 0.823 35 E CB -0.285 29.456 29.700 0.068 0.000 0.766 35 E HN -0.593 7.699 8.360 0.089 0.121 0.468 36 Q N -2.145 117.719 119.800 0.108 0.000 2.050 36 Q HA -0.141 4.244 4.340 0.074 0.000 0.202 36 Q C 1.261 177.222 176.000 -0.064 0.000 0.980 36 Q CA 1.624 57.488 55.803 0.101 0.000 0.840 36 Q CB 1.265 30.176 28.738 0.288 0.000 0.898 36 Q HN -0.431 7.831 8.270 0.150 0.098 0.424 37 G N -3.184 105.524 108.800 -0.152 0.000 2.828 37 G HA2 -0.102 3.737 3.960 -0.202 0.000 0.226 37 G HA3 -0.102 3.571 3.960 -0.478 0.000 0.226 37 G C -1.318 173.191 174.900 -0.651 0.000 1.090 37 G CA -0.119 44.748 45.100 -0.388 0.000 1.035 37 G HN -0.388 7.936 8.290 0.056 0.000 0.578 38 F N 0.066 120.023 119.950 0.012 0.000 2.500 38 F HA 0.210 4.744 4.527 0.012 0.000 0.349 38 F C -0.926 174.880 175.800 0.010 0.000 1.127 38 F CA -1.203 56.804 58.000 0.013 0.000 0.998 38 F CB 1.512 40.523 39.000 0.019 0.000 1.237 38 F HN -0.473 7.902 8.300 0.124 0.000 0.439 39 D N 3.422 123.897 120.400 0.126 0.000 2.336 39 D HA 0.052 4.741 4.640 0.081 0.000 0.228 39 D C -0.479 175.869 176.300 0.080 0.000 1.120 39 D CA 1.153 55.202 54.000 0.081 0.000 0.839 39 D CB 0.605 41.428 40.800 0.038 0.000 0.932 39 D HN 0.457 8.879 8.370 0.086 0.000 0.509 40 N N 0.397 119.165 118.700 0.113 0.000 2.735 40 N HA 0.045 4.817 4.740 0.052 0.000 0.312 40 N C -2.081 173.466 175.510 0.063 0.000 1.843 40 N CA -0.110 52.986 53.050 0.077 0.000 0.945 40 N CB 0.470 39.003 38.487 0.077 0.000 1.299 40 N HN -0.314 8.070 8.380 0.178 0.102 0.489 41 I N -0.551 120.052 120.570 0.056 0.000 2.656 41 I HA 0.071 4.245 4.170 0.006 0.000 0.292 41 I C -2.140 173.991 176.117 0.023 0.000 1.144 41 I CA -0.820 60.498 61.300 0.030 0.000 1.038 41 I CB 2.869 40.893 38.000 0.040 0.000 1.244 41 I HN -0.225 8.022 8.210 0.062 0.000 0.420 42 N N 3.811 122.516 118.700 0.009 0.000 3.039 42 N HA 0.096 4.846 4.740 0.016 0.000 0.257 42 N C -0.444 175.071 175.510 0.009 0.000 1.497 42 N CA -0.884 52.172 53.050 0.010 0.000 0.861 42 N CB 1.171 39.661 38.487 0.006 0.000 1.479 42 N HN -0.275 8.103 8.380 -0.002 0.000 0.547 43 Q N -0.608 119.199 119.800 0.013 0.000 2.135 43 Q HA -0.347 4.009 4.340 0.026 0.000 0.204 43 Q C 2.118 178.123 176.000 0.008 0.000 0.981 43 Q CA 4.285 60.099 55.803 0.018 0.000 0.856 43 Q CB -0.182 28.569 28.738 0.022 0.000 0.902 43 Q HN 0.584 8.862 8.270 0.014 0.000 0.425 44 S N -0.064 115.632 115.700 -0.005 0.000 2.368 44 S HA -0.198 4.262 4.470 -0.017 0.000 0.224 44 S C 2.002 176.575 174.600 -0.045 0.000 1.029 44 S CA 3.428 61.615 58.200 -0.021 0.000 0.988 44 S CB -0.288 62.898 63.200 -0.023 0.000 0.838 44 S HN -0.342 8.023 8.310 -0.003 -0.057 0.462 45 K N 1.958 122.329 120.400 -0.047 0.000 2.057 45 K HA -0.251 4.001 4.320 -0.113 0.000 0.207 45 K C 2.497 179.034 176.600 -0.105 0.000 1.049 45 K CA 2.980 59.216 56.287 -0.085 0.000 0.931 45 K CB -0.235 32.226 32.500 -0.065 0.000 0.714 45 K HN -0.027 8.491 8.250 -0.030 -0.286 0.440 46 V N -0.866 119.037 119.914 -0.017 0.000 2.407 46 V HA -0.399 3.829 4.120 0.179 0.000 0.245 46 V C 1.676 177.802 176.094 0.053 0.000 1.041 46 V CA 4.144 66.498 62.300 0.091 0.000 1.040 46 V CB -0.096 31.796 31.823 0.115 0.000 0.671 46 V HN -0.114 8.073 8.190 -0.004 0.000 0.455 47 S N 0.888 116.591 115.700 0.006 0.000 2.402 47 S HA -0.303 4.174 4.470 0.011 0.000 0.229 47 S C 2.076 176.644 174.600 -0.054 0.000 1.021 47 S CA 4.136 62.333 58.200 -0.004 0.000 0.974 47 S CB -0.389 62.816 63.200 0.008 0.000 0.800 47 S HN 0.144 8.456 8.310 0.002 0.000 0.484 48 R N 1.606 122.045 120.500 -0.102 0.000 2.075 48 R HA -0.193 4.070 4.340 -0.128 0.000 0.232 48 R C 2.473 178.610 176.300 -0.273 0.000 1.126 48 R CA 3.358 59.361 56.100 -0.162 0.000 0.963 48 R CB -0.170 30.030 30.300 -0.166 0.000 0.858 48 R HN -0.010 8.191 8.270 -0.091 0.015 0.435 49 M N -0.040 119.331 119.600 -0.382 0.000 2.229 49 M HA -0.346 3.606 4.480 -0.880 0.000 0.264 49 M C 2.250 178.373 176.300 -0.294 0.000 1.063 49 M CA 4.017 58.899 55.300 -0.697 0.000 1.114 49 M CB -0.016 31.785 32.600 -1.333 0.000 1.387 49 M HN -0.204 7.896 8.290 -0.316 0.000 0.420 50 L N -0.477 120.747 121.223 0.001 0.000 2.017 50 L HA -0.424 4.094 4.340 0.297 0.000 0.208 50 L C 2.131 179.020 176.870 0.031 0.000 1.073 50 L CA 3.719 58.623 54.840 0.106 0.000 0.745 50 L CB -0.391 41.633 42.059 -0.057 0.000 0.894 50 L HN 0.040 8.257 8.230 -0.022 0.000 0.432 51 T N -1.439 113.092 114.554 -0.038 0.000 2.812 51 T HA -0.278 4.072 4.350 0.001 0.000 0.264 51 T C 1.427 176.078 174.700 -0.082 0.000 1.042 51 T CA 3.248 65.325 62.100 -0.040 0.000 1.140 51 T CB -0.539 68.300 68.868 -0.049 0.000 0.870 51 T HN -0.480 7.722 8.240 -0.063 0.000 0.445 52 K N 1.108 121.388 120.400 -0.200 0.000 1.985 52 K HA -0.224 3.967 4.320 -0.214 0.000 0.210 52 K C 2.492 178.952 176.600 -0.233 0.000 1.047 52 K CA 2.589 58.692 56.287 -0.308 0.000 0.932 52 K CB 0.077 32.233 32.500 -0.573 0.000 0.716 52 K HN -0.040 7.960 8.250 -0.240 0.107 0.439 53 F N -3.316 116.593 119.950 -0.068 0.000 2.259 53 F HA -0.169 4.343 4.527 -0.025 0.000 0.298 53 F C 0.805 176.614 175.800 0.014 0.000 1.088 53 F CA 0.815 58.805 58.000 -0.017 0.000 1.358 53 F CB 0.681 39.700 39.000 0.032 0.000 1.040 53 F HN -0.099 7.884 8.300 -0.344 0.112 0.505 54 G N -1.749 107.158 108.800 0.179 0.000 2.414 54 G HA2 -0.408 3.628 3.960 0.087 0.000 0.256 54 G HA3 -0.408 3.614 3.960 0.102 0.000 0.256 54 G C -1.093 173.886 174.900 0.132 0.000 1.128 54 G CA -0.296 44.876 45.100 0.120 0.000 0.944 54 G HN -0.447 7.832 8.290 0.145 0.099 0.500 55 A N 0.198 123.104 122.820 0.142 0.000 2.313 55 A HA 0.263 4.656 4.320 0.121 0.000 0.261 55 A C -0.998 176.684 177.584 0.164 0.000 1.090 55 A CA -0.497 51.616 52.037 0.127 0.000 0.807 55 A CB 2.085 21.121 19.000 0.060 0.000 1.055 55 A HN -0.397 7.839 8.150 0.143 0.000 0.492 56 V N -3.790 116.241 119.914 0.195 0.000 2.823 56 V HA 0.406 4.644 4.120 0.197 0.000 0.312 56 V C -1.441 174.788 176.094 0.224 0.000 1.072 56 V CA -2.783 59.632 62.300 0.191 0.000 0.937 56 V CB 3.133 35.021 31.823 0.108 0.000 1.013 56 V HN 0.586 8.881 8.190 0.175 0.000 0.430 57 R N 5.055 125.634 120.500 0.132 0.000 2.202 57 R HA 0.417 4.899 4.340 -0.045 -0.169 0.334 57 R C -0.486 175.804 176.300 -0.016 0.000 1.036 57 R CA -0.118 55.966 56.100 -0.026 0.000 0.878 57 R CB 0.534 30.727 30.300 -0.177 0.000 1.067 57 R HN 0.370 8.711 8.270 0.119 0.000 0.457 58 T N 1.629 116.175 114.554 -0.015 0.000 2.883 58 T HA 0.456 4.798 4.350 -0.013 0.000 0.296 58 T C -1.943 172.742 174.700 -0.024 0.000 1.117 58 T CA -2.098 59.996 62.100 -0.010 0.000 1.006 58 T CB 3.444 72.318 68.868 0.010 0.000 1.191 58 T HN 0.920 9.152 8.240 -0.013 0.000 0.508 59 R N 3.103 123.591 120.500 -0.021 0.000 2.347 59 R HA -0.128 4.280 4.340 -0.032 -0.087 0.304 59 R C -0.246 176.041 176.300 -0.021 0.000 1.072 59 R CA 0.460 56.546 56.100 -0.024 0.000 0.980 59 R CB 0.410 30.698 30.300 -0.021 0.000 0.986 59 R HN 0.218 8.479 8.270 -0.015 0.000 0.448 60 N N 5.249 123.933 118.700 -0.027 0.000 2.452 60 N HA 0.087 4.923 4.740 -0.020 -0.108 0.296 60 N C 1.396 176.892 175.510 -0.024 0.000 1.304 60 N CA -1.100 51.934 53.050 -0.026 0.000 0.956 60 N CB 0.474 38.939 38.487 -0.036 0.000 1.106 60 N HN -0.190 8.171 8.380 -0.033 0.000 0.555 61 A N -0.473 122.331 122.820 -0.026 0.000 1.948 61 A HA -0.206 4.103 4.320 -0.019 0.000 0.220 61 A C 1.002 178.573 177.584 -0.023 0.000 1.177 61 A CA 2.673 54.697 52.037 -0.023 0.000 0.636 61 A CB -0.426 18.560 19.000 -0.024 0.000 0.815 61 A HN 0.571 8.704 8.150 -0.029 0.000 0.449 62 K N -3.660 116.724 120.400 -0.027 0.000 2.570 62 K HA 0.132 4.439 4.320 -0.022 0.000 0.210 62 K C -1.087 175.497 176.600 -0.025 0.000 1.048 62 K CA -1.147 55.124 56.287 -0.025 0.000 1.167 62 K CB -0.491 31.992 32.500 -0.028 0.000 0.892 62 K HN -0.643 7.768 8.250 -0.032 -0.180 0.480 63 M N -7.148 112.437 119.600 -0.024 0.000 2.908 63 M HA -0.516 3.950 4.480 -0.022 0.000 0.191 63 M C -1.000 175.282 176.300 -0.029 0.000 0.619 63 M CA 1.819 57.104 55.300 -0.024 0.000 0.709 63 M CB -2.982 29.606 32.600 -0.020 0.000 2.554 63 M HN -0.242 7.857 8.290 -0.023 0.176 0.356 64 E N -0.297 119.882 120.200 -0.035 0.000 2.259 64 E HA 0.001 4.328 4.350 -0.040 0.000 0.281 64 E C -0.412 176.159 176.600 -0.050 0.000 1.037 64 E CA -0.661 55.714 56.400 -0.042 0.000 0.854 64 E CB 0.685 30.357 29.700 -0.047 0.000 1.051 64 E HN -0.366 8.193 8.360 -0.035 -0.220 0.409 65 M N 5.452 125.017 119.600 -0.058 0.000 2.685 65 M HA -0.075 4.530 4.480 -0.065 -0.163 0.316 65 M C -0.648 175.586 176.300 -0.111 0.000 1.523 65 M CA -1.349 53.905 55.300 -0.077 0.000 1.472 65 M CB -2.499 30.052 32.600 -0.081 0.000 1.525 65 M HN 0.581 8.839 8.290 -0.053 0.000 0.471 66 V N -1.645 118.214 119.914 -0.091 0.000 3.019 66 V HA 0.423 4.464 4.120 -0.131 0.000 0.317 66 V C -1.597 174.468 176.094 -0.050 0.000 1.094 66 V CA -3.642 58.607 62.300 -0.084 0.000 1.000 66 V CB 2.176 33.975 31.823 -0.039 0.000 1.060 66 V HN 0.612 8.763 8.190 -0.064 0.000 0.443 67 Y N 1.418 121.739 120.300 0.035 0.000 2.377 67 Y HA 0.258 4.979 4.550 0.030 -0.153 0.330 67 Y C 0.225 176.137 175.900 0.021 0.000 1.108 67 Y CA 1.101 59.221 58.100 0.033 0.000 1.308 67 Y CB -0.298 38.184 38.460 0.038 0.000 1.216 67 Y HN 0.086 8.437 8.280 0.119 0.000 0.518 68 C N -1.768 117.658 119.300 0.211 0.000 3.259 68 C HA 0.476 5.112 4.460 0.084 -0.126 0.328 68 C C -2.152 172.889 174.990 0.086 0.000 1.425 68 C CA -4.006 55.075 59.018 0.105 0.000 1.465 68 C CB 3.809 31.588 27.740 0.065 0.000 1.890 68 C HN 0.950 9.338 8.230 0.263 0.000 0.450 69 L N 0.963 122.213 121.223 0.045 0.000 2.313 69 L HA 0.383 4.758 4.340 0.058 0.000 0.283 69 L C -1.218 175.674 176.870 0.036 0.000 1.013 69 L CA -2.888 51.975 54.840 0.038 0.000 0.816 69 L CB 1.633 43.693 42.059 0.003 0.000 1.236 69 L HN 0.181 8.431 8.230 0.033 0.000 0.419 70 P HA 0.115 4.556 4.420 0.034 0.000 0.333 70 P C -0.943 176.374 177.300 0.029 0.000 1.343 70 P CA -0.865 62.258 63.100 0.038 0.000 0.761 70 P CB 0.775 32.504 31.700 0.047 0.000 1.701 71 A N -2.244 120.592 122.820 0.027 0.000 2.492 71 A HA -0.107 4.223 4.320 0.017 0.000 0.236 71 A C -0.142 177.456 177.584 0.023 0.000 1.078 71 A CA -0.168 51.882 52.037 0.022 0.000 0.773 71 A CB -0.007 19.006 19.000 0.021 0.000 1.023 71 A HN -0.139 8.029 8.150 0.029 0.000 0.504 72 E N 0.014 120.224 120.200 0.017 0.000 2.757 72 E HA -0.264 4.091 4.350 0.009 0.000 0.238 72 E C -1.287 175.330 176.600 0.030 0.000 1.057 72 E CA 0.693 57.103 56.400 0.016 0.000 0.952 72 E CB -1.149 28.558 29.700 0.012 0.000 0.934 72 E HN 0.055 8.423 8.360 0.014 0.000 0.518 73 L N 4.181 125.429 121.223 0.041 0.000 2.482 73 L HA 0.161 4.539 4.340 0.063 0.000 0.269 73 L C -0.669 176.274 176.870 0.121 0.000 0.967 73 L CA 0.227 55.111 54.840 0.073 0.000 0.851 73 L CB 1.566 43.673 42.059 0.080 0.000 1.242 73 L HN 0.052 8.300 8.230 0.030 0.000 0.404 74 G N 2.606 111.490 108.800 0.141 0.000 2.797 74 G HA2 -0.228 3.879 3.960 0.245 0.000 0.192 74 G HA3 -0.228 4.004 3.960 0.453 0.000 0.192 74 G C -1.522 173.470 174.900 0.153 0.000 1.101 74 G CA -0.397 44.855 45.100 0.253 0.000 0.930 74 G HN 0.077 8.427 8.290 0.100 0.000 0.512 75 V N 1.051 121.021 119.914 0.093 0.000 2.572 75 V HA 0.069 4.212 4.120 0.038 0.000 0.291 75 V C -0.932 175.204 176.094 0.071 0.000 1.039 75 V CA -4.379 57.956 62.300 0.058 0.000 1.055 75 V CB 0.907 32.753 31.823 0.038 0.000 0.969 75 V HN -0.455 7.786 8.190 0.085 0.000 0.482 76 P HA 0.112 4.581 4.420 0.082 0.000 0.266 76 P C -1.375 175.949 177.300 0.040 0.000 1.215 76 P CA 0.431 63.566 63.100 0.058 0.000 0.763 76 P CB 0.353 32.079 31.700 0.043 0.000 0.806 77 T N 1.100 115.676 114.554 0.037 0.000 3.466 77 T HA 0.096 4.458 4.350 0.021 0.000 0.281 77 T C -0.820 173.888 174.700 0.014 0.000 0.857 77 T CA 0.569 62.682 62.100 0.023 0.000 0.961 77 T CB 1.057 69.937 68.868 0.020 0.000 1.211 77 T HN 0.303 8.569 8.240 0.044 0.000 0.559 78 T N 0.000 114.560 114.554 0.011 0.000 3.816 78 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 78 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 78 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 78 T HN 0.000 8.251 8.240 0.018 0.000 0.658