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 1ucp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGRARDAILD ALENLTAEEL KKFKLKLLSV PLREGYGRIP RGALLSMDAL DATA SEQUENCE DLTDKLVSFY LETYGAELTA NVLRDMGLQE MAGQLQAATH Q 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 4.492 4.480 0.019 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 G N -2.827 105.978 108.800 0.007 0.000 2.362 2 G HA2 -0.084 3.873 3.960 -0.005 0.000 0.656 2 G HA3 -0.084 3.876 3.960 0.000 0.000 0.656 2 G C -0.356 174.543 174.900 -0.003 0.000 1.376 2 G CA -0.530 44.570 45.100 -0.000 0.000 0.971 2 G HN -0.146 8.148 8.290 0.006 0.000 0.636 3 R N 1.600 122.092 120.500 -0.012 0.000 2.117 3 R HA -0.412 4.062 4.340 -0.008 -0.140 0.243 3 R C 1.641 177.937 176.300 -0.007 0.000 1.143 3 R CA 3.306 59.398 56.100 -0.012 0.000 0.968 3 R CB -0.019 30.268 30.300 -0.021 0.000 0.863 3 R HN 0.532 8.789 8.270 -0.020 0.000 0.444 4 A N -1.460 121.356 122.820 -0.006 0.000 1.883 4 A HA -0.198 4.120 4.320 -0.003 0.000 0.217 4 A C 2.212 179.801 177.584 0.007 0.000 1.186 4 A CA 2.737 54.775 52.037 0.001 0.000 0.624 4 A CB -0.837 18.169 19.000 0.009 0.000 0.822 4 A HN 0.348 8.482 8.150 -0.011 0.009 0.444 5 R N -2.168 118.340 120.500 0.013 0.000 2.073 5 R HA -0.359 3.996 4.340 0.025 0.000 0.234 5 R C 2.366 178.672 176.300 0.010 0.000 1.134 5 R CA 3.398 59.509 56.100 0.019 0.000 0.952 5 R CB -0.390 29.924 30.300 0.023 0.000 0.850 5 R HN -0.440 7.745 8.270 0.012 0.092 0.433 6 D N 0.010 120.412 120.400 0.004 0.000 2.097 6 D HA -0.230 4.411 4.640 0.002 0.000 0.195 6 D C 2.227 178.524 176.300 -0.005 0.000 0.989 6 D CA 3.195 57.195 54.000 -0.000 0.000 0.827 6 D CB -0.627 40.171 40.800 -0.002 0.000 0.966 6 D HN -0.113 8.259 8.370 0.004 0.000 0.456 7 A N -0.476 122.339 122.820 -0.007 0.000 1.929 7 A HA -0.149 4.160 4.320 -0.017 0.000 0.216 7 A C 2.179 179.751 177.584 -0.021 0.000 1.176 7 A CA 2.761 54.789 52.037 -0.015 0.000 0.628 7 A CB -0.168 18.824 19.000 -0.013 0.000 0.816 7 A HN 0.217 8.255 8.150 -0.005 0.109 0.444 8 I N -0.363 120.201 120.570 -0.012 0.000 2.179 8 I HA -0.550 3.604 4.170 -0.027 0.000 0.242 8 I C 1.308 177.418 176.117 -0.010 0.000 1.088 8 I CA 4.543 65.837 61.300 -0.009 0.000 1.357 8 I CB -0.010 38.000 38.000 0.017 0.000 1.051 8 I HN 0.128 8.335 8.210 -0.004 0.000 0.409 9 L N 1.233 122.456 121.223 -0.001 0.000 1.990 9 L HA -0.394 3.950 4.340 0.007 0.000 0.213 9 L C 1.900 178.761 176.870 -0.016 0.000 1.072 9 L CA 3.364 58.204 54.840 -0.001 0.000 0.755 9 L CB -1.218 40.843 42.059 0.004 0.000 0.889 9 L HN 0.137 8.370 8.230 0.004 0.000 0.432 10 D N -1.360 119.028 120.400 -0.021 0.000 2.116 10 D HA -0.335 4.290 4.640 -0.024 0.000 0.193 10 D C 2.334 178.606 176.300 -0.047 0.000 0.998 10 D CA 3.442 57.425 54.000 -0.029 0.000 0.836 10 D CB -0.555 40.229 40.800 -0.026 0.000 0.951 10 D HN -0.135 8.226 8.370 -0.016 0.000 0.449 11 A N -0.003 122.779 122.820 -0.063 0.000 1.851 11 A HA -0.243 4.018 4.320 -0.099 0.000 0.216 11 A C 2.382 179.889 177.584 -0.129 0.000 1.195 11 A CA 3.087 55.061 52.037 -0.105 0.000 0.622 11 A CB -0.487 18.434 19.000 -0.132 0.000 0.831 11 A HN -0.094 7.952 8.150 -0.053 0.072 0.444 12 L N -3.160 117.996 121.223 -0.112 0.000 2.043 12 L HA -0.413 3.829 4.340 -0.163 0.000 0.212 12 L C 3.231 180.067 176.870 -0.057 0.000 1.075 12 L CA 3.305 58.091 54.840 -0.091 0.000 0.752 12 L CB -1.525 40.528 42.059 -0.011 0.000 0.891 12 L HN 0.205 8.387 8.230 -0.081 0.000 0.432 13 E N -0.957 119.219 120.200 -0.040 0.000 2.085 13 E HA -0.347 3.992 4.350 -0.019 0.000 0.194 13 E C 1.510 178.088 176.600 -0.037 0.000 0.994 13 E CA 2.854 59.237 56.400 -0.029 0.000 0.801 13 E CB -0.095 29.593 29.700 -0.021 0.000 0.743 13 E HN 0.073 8.411 8.360 -0.037 0.000 0.453 14 N N -4.295 114.374 118.700 -0.051 0.000 2.520 14 N HA -0.162 4.554 4.740 -0.041 0.000 0.185 14 N C 0.034 175.505 175.510 -0.065 0.000 1.068 14 N CA 1.295 54.313 53.050 -0.054 0.000 0.911 14 N CB 0.464 38.916 38.487 -0.059 0.000 0.961 14 N HN -0.368 7.887 8.380 -0.059 0.090 0.446 15 L N -1.211 119.962 121.223 -0.083 0.000 2.418 15 L HA -0.033 4.257 4.340 -0.084 0.000 0.265 15 L C -0.604 176.240 176.870 -0.043 0.000 1.143 15 L CA 0.036 54.825 54.840 -0.084 0.000 0.809 15 L CB 0.750 42.727 42.059 -0.137 0.000 1.124 15 L HN -0.673 7.335 8.230 -0.089 0.169 0.456 16 T N -2.301 112.236 114.554 -0.029 0.000 2.884 16 T HA 0.104 4.447 4.350 -0.011 0.000 0.277 16 T C 0.901 175.602 174.700 0.003 0.000 0.976 16 T CA -1.851 60.242 62.100 -0.012 0.000 0.956 16 T CB 1.550 70.411 68.868 -0.011 0.000 1.113 16 T HN -0.407 7.813 8.240 -0.035 0.000 0.554 17 A N 0.444 123.269 122.820 0.008 0.000 1.908 17 A HA -0.296 4.037 4.320 0.022 0.000 0.218 17 A C 2.183 179.781 177.584 0.023 0.000 1.181 17 A CA 3.761 55.808 52.037 0.017 0.000 0.627 17 A CB -0.544 18.463 19.000 0.013 0.000 0.818 17 A HN 0.491 8.643 8.150 0.004 0.000 0.445 18 E N -1.320 118.891 120.200 0.017 0.000 2.031 18 E HA -0.330 4.034 4.350 0.023 0.000 0.193 18 E C 2.321 178.940 176.600 0.032 0.000 0.994 18 E CA 3.319 59.732 56.400 0.021 0.000 0.800 18 E CB -0.375 29.333 29.700 0.013 0.000 0.752 18 E HN 0.092 8.458 8.360 0.011 0.000 0.447 19 E N -0.831 119.383 120.200 0.022 0.000 2.072 19 E HA -0.253 4.117 4.350 0.034 0.000 0.191 19 E C 2.642 179.286 176.600 0.074 0.000 0.985 19 E CA 2.757 59.172 56.400 0.025 0.000 0.801 19 E CB -0.063 29.624 29.700 -0.022 0.000 0.750 19 E HN -0.716 7.649 8.360 0.009 0.000 0.452 20 L N -1.016 120.251 121.223 0.072 0.000 2.083 20 L HA -0.355 4.127 4.340 0.236 0.000 0.209 20 L C 1.858 178.817 176.870 0.148 0.000 1.083 20 L CA 2.905 57.830 54.840 0.143 0.000 0.752 20 L CB -0.566 41.552 42.059 0.098 0.000 0.899 20 L HN 0.692 8.833 8.230 0.038 0.112 0.433 21 K N 0.057 120.510 120.400 0.089 0.000 1.991 21 K HA -0.433 3.920 4.320 0.056 0.000 0.212 21 K C 2.222 178.869 176.600 0.078 0.000 1.049 21 K CA 3.621 59.948 56.287 0.066 0.000 0.932 21 K CB -0.287 32.240 32.500 0.044 0.000 0.717 21 K HN -0.097 8.113 8.250 0.068 0.081 0.441 22 K N -1.898 118.555 120.400 0.088 0.000 2.057 22 K HA -0.315 4.042 4.320 0.061 0.000 0.207 22 K C 2.464 179.149 176.600 0.141 0.000 1.049 22 K CA 2.884 59.225 56.287 0.090 0.000 0.931 22 K CB -0.336 32.210 32.500 0.078 0.000 0.714 22 K HN -0.538 7.761 8.250 0.080 0.000 0.440 23 F N 1.685 121.637 119.950 0.002 0.000 2.075 23 F HA -0.349 4.177 4.527 -0.000 0.000 0.297 23 F C 1.278 177.083 175.800 0.008 0.000 1.113 23 F CA 2.788 60.789 58.000 0.001 0.000 1.218 23 F CB -0.166 38.832 39.000 -0.003 0.000 0.984 23 F HN 0.584 8.942 8.300 0.285 0.113 0.472 24 K N -1.423 118.964 120.400 -0.022 0.000 2.103 24 K HA -0.418 3.734 4.320 -0.279 0.000 0.207 24 K C 2.772 179.307 176.600 -0.109 0.000 1.048 24 K CA 3.419 59.629 56.287 -0.128 0.000 0.930 24 K CB -0.196 32.295 32.500 -0.015 0.000 0.716 24 K HN 0.005 8.241 8.250 0.158 0.108 0.444 25 L N -1.402 119.796 121.223 -0.042 0.000 2.044 25 L HA -0.303 4.019 4.340 -0.030 0.000 0.205 25 L C 2.461 179.305 176.870 -0.044 0.000 1.075 25 L CA 2.999 57.822 54.840 -0.028 0.000 0.747 25 L CB -0.159 41.901 42.059 0.002 0.000 0.903 25 L HN -0.161 8.069 8.230 0.000 0.000 0.435 26 K N -0.181 120.196 120.400 -0.039 0.000 2.063 26 K HA -0.301 4.018 4.320 -0.001 0.000 0.208 26 K C 2.920 179.471 176.600 -0.082 0.000 1.048 26 K CA 2.809 59.081 56.287 -0.025 0.000 0.928 26 K CB -0.376 32.153 32.500 0.048 0.000 0.713 26 K HN 0.314 8.386 8.250 -0.011 0.171 0.442 27 L N -2.921 118.168 121.223 -0.224 0.000 2.263 27 L HA -0.280 3.929 4.340 -0.218 0.000 0.216 27 L C 0.253 177.073 176.870 -0.083 0.000 1.111 27 L CA 2.487 57.178 54.840 -0.248 0.000 0.773 27 L CB 0.186 41.973 42.059 -0.453 0.000 0.906 27 L HN 0.343 8.272 8.230 -0.324 0.106 0.439 28 L N -6.372 114.819 121.223 -0.054 0.000 3.358 28 L HA 0.226 4.581 4.340 0.025 0.000 0.301 28 L C -0.934 175.938 176.870 0.003 0.000 1.276 28 L CA -0.869 53.969 54.840 -0.003 0.000 1.028 28 L CB -0.252 41.805 42.059 -0.004 0.000 1.421 28 L HN -0.366 7.639 8.230 -0.075 0.179 0.604 29 S N -0.412 115.288 115.700 -0.000 0.000 2.541 29 S HA 0.057 4.534 4.470 0.011 0.000 0.219 29 S C 0.052 174.663 174.600 0.019 0.000 1.025 29 S CA 0.926 59.132 58.200 0.010 0.000 0.917 29 S CB 1.835 65.040 63.200 0.008 0.000 0.859 29 S HN -0.135 8.048 8.310 -0.012 0.120 0.584 30 V N 5.000 124.926 119.914 0.021 0.000 2.493 30 V HA 0.069 4.206 4.120 0.028 0.000 0.292 30 V C -2.296 173.824 176.094 0.043 0.000 1.016 30 V CA -1.987 60.331 62.300 0.030 0.000 1.097 30 V CB 0.725 32.566 31.823 0.029 0.000 0.947 30 V HN -0.684 7.514 8.190 0.013 0.000 0.479 31 P HA 0.091 4.544 4.420 0.056 0.000 0.271 31 P C -1.790 175.559 177.300 0.081 0.000 1.220 31 P CA -0.350 62.784 63.100 0.056 0.000 0.768 31 P CB 0.628 32.355 31.700 0.045 0.000 0.848 32 L N 2.929 124.215 121.223 0.104 0.000 2.418 32 L HA 0.095 4.541 4.340 0.176 0.000 0.265 32 L C 0.258 177.212 176.870 0.141 0.000 1.143 32 L CA -0.402 54.532 54.840 0.157 0.000 0.809 32 L CB 1.140 43.317 42.059 0.197 0.000 1.124 32 L HN 0.002 8.288 8.230 0.093 0.000 0.456 33 R N 3.165 123.779 120.500 0.189 0.000 2.707 33 R HA 0.028 4.429 4.340 0.102 0.000 0.270 33 R C -0.565 175.795 176.300 0.101 0.000 1.083 33 R CA -0.082 56.108 56.100 0.151 0.000 1.182 33 R CB 0.496 30.919 30.300 0.205 0.000 1.084 33 R HN 0.403 8.829 8.270 0.260 0.000 0.528 34 E N 0.827 121.043 120.200 0.027 0.000 2.331 34 E HA -0.032 4.284 4.350 -0.058 0.000 0.272 34 E C 0.616 177.124 176.600 -0.153 0.000 1.036 34 E CA 0.439 56.807 56.400 -0.053 0.000 0.864 34 E CB 0.765 30.436 29.700 -0.048 0.000 1.035 34 E HN 0.049 8.429 8.360 0.033 0.000 0.408 35 G N 4.997 113.637 108.800 -0.267 0.000 3.151 35 G HA2 -0.172 3.559 3.960 -0.382 0.000 0.197 35 G HA3 -0.172 3.406 3.960 -0.637 0.000 0.197 35 G C -0.709 173.809 174.900 -0.637 0.000 1.682 35 G CA -0.442 44.366 45.100 -0.487 0.000 1.205 35 G HN 0.499 8.657 8.290 -0.220 0.000 0.510 36 Y N 2.646 122.735 120.300 -0.352 0.000 2.223 36 Y HA -0.005 4.125 4.550 -0.699 0.000 0.352 36 Y C 0.720 176.236 175.900 -0.639 0.000 1.293 36 Y CA 0.506 58.248 58.100 -0.596 0.000 1.601 36 Y CB 0.733 38.843 38.460 -0.585 0.000 1.407 36 Y HN -0.373 7.568 8.280 -0.565 0.000 0.639 37 G N -1.938 106.328 108.800 -0.890 0.000 2.417 37 G HA2 0.296 3.989 3.960 -0.444 0.000 0.334 37 G HA3 0.296 3.252 3.960 -1.673 0.000 0.334 37 G C -2.232 172.547 174.900 -0.202 0.000 1.150 37 G CA -1.120 43.494 45.100 -0.809 0.000 0.923 37 G HN 0.172 7.669 8.290 -1.322 0.000 0.485 38 R N 1.221 121.812 120.500 0.151 0.000 2.295 38 R HA 0.293 4.828 4.340 0.325 0.000 0.324 38 R C -0.320 176.184 176.300 0.339 0.000 0.968 38 R CA -1.072 55.188 56.100 0.266 0.000 0.837 38 R CB 1.556 31.943 30.300 0.145 0.000 1.133 38 R HN 0.330 8.668 8.270 0.113 0.000 0.450 39 I N 6.881 127.630 120.570 0.298 0.000 2.363 39 I HA 0.113 4.293 4.170 0.017 0.000 0.292 39 I C -1.074 175.072 176.117 0.047 0.000 1.075 39 I CA -2.612 58.742 61.300 0.090 0.000 1.333 39 I CB -0.309 37.700 38.000 0.015 0.000 1.415 39 I HN 0.436 8.833 8.210 0.313 0.000 0.502 40 P HA 0.110 4.545 4.420 0.025 0.000 0.272 40 P C 0.298 177.593 177.300 -0.009 0.000 1.240 40 P CA -0.900 62.209 63.100 0.014 0.000 0.791 40 P CB 0.910 32.618 31.700 0.014 0.000 0.978 41 R N 1.762 122.256 120.500 -0.009 0.000 2.120 41 R HA -0.357 3.964 4.340 -0.031 0.000 0.234 41 R C 2.433 178.724 176.300 -0.015 0.000 1.123 41 R CA 3.984 60.073 56.100 -0.018 0.000 0.975 41 R CB -0.401 29.892 30.300 -0.012 0.000 0.866 41 R HN 0.464 8.733 8.270 -0.001 0.000 0.446 42 G N -2.085 106.708 108.800 -0.011 0.000 2.459 42 G HA2 -0.273 3.683 3.960 -0.008 0.000 0.217 42 G HA3 -0.273 3.682 3.960 -0.009 0.000 0.217 42 G C 0.998 175.887 174.900 -0.017 0.000 1.183 42 G CA 1.762 46.856 45.100 -0.011 0.000 0.776 42 G HN 0.298 8.584 8.290 -0.007 0.000 0.552 43 A N 3.127 125.932 122.820 -0.025 0.000 1.873 43 A HA -0.153 4.145 4.320 -0.037 0.000 0.218 43 A C 3.062 180.625 177.584 -0.036 0.000 1.193 43 A CA 2.669 54.682 52.037 -0.039 0.000 0.629 43 A CB -0.578 18.385 19.000 -0.062 0.000 0.826 43 A HN -0.642 7.494 8.150 -0.023 0.000 0.447 44 L N -1.573 119.628 121.223 -0.036 0.000 2.042 44 L HA -0.363 3.957 4.340 -0.034 0.000 0.210 44 L C 2.551 179.413 176.870 -0.012 0.000 1.076 44 L CA 2.834 57.653 54.840 -0.034 0.000 0.749 44 L CB -0.484 41.539 42.059 -0.059 0.000 0.893 44 L HN -0.061 8.147 8.230 -0.037 0.000 0.432 45 L N -2.768 118.450 121.223 -0.009 0.000 2.056 45 L HA -0.253 4.094 4.340 0.011 0.000 0.207 45 L C 2.208 179.079 176.870 0.002 0.000 1.078 45 L CA 2.474 57.315 54.840 0.002 0.000 0.749 45 L CB -0.880 41.180 42.059 0.002 0.000 0.901 45 L HN -0.015 8.207 8.230 -0.014 0.000 0.433 46 S N -2.900 112.797 115.700 -0.006 0.000 2.453 46 S HA -0.213 4.256 4.470 -0.003 0.000 0.231 46 S C 0.511 175.107 174.600 -0.006 0.000 1.005 46 S CA 1.829 60.025 58.200 -0.006 0.000 0.949 46 S CB 0.279 63.472 63.200 -0.012 0.000 0.774 46 S HN -0.443 7.860 8.310 -0.011 0.000 0.510 47 M N 1.545 121.141 119.600 -0.007 0.000 2.267 47 M HA 0.075 4.552 4.480 -0.005 0.000 0.303 47 M C -1.911 174.398 176.300 0.015 0.000 1.164 47 M CA -0.012 55.287 55.300 -0.002 0.000 1.060 47 M CB 1.801 34.395 32.600 -0.010 0.000 1.455 47 M HN -0.471 7.668 8.290 -0.010 0.146 0.483 48 D N -1.840 118.573 120.400 0.021 0.000 2.784 48 D HA 0.197 4.862 4.640 0.041 0.000 0.256 48 D C 0.448 176.775 176.300 0.046 0.000 1.129 48 D CA -0.884 53.136 54.000 0.033 0.000 1.102 48 D CB 1.125 41.938 40.800 0.022 0.000 1.330 48 D HN -0.244 8.135 8.370 0.016 0.000 0.626 49 A N -1.951 120.895 122.820 0.044 0.000 1.845 49 A HA -0.228 4.136 4.320 0.073 0.000 0.215 49 A C 1.958 179.567 177.584 0.041 0.000 1.195 49 A CA 3.383 55.448 52.037 0.047 0.000 0.616 49 A CB -0.365 18.650 19.000 0.025 0.000 0.832 49 A HN 0.237 8.407 8.150 0.033 0.000 0.443 50 L N -0.825 120.414 121.223 0.027 0.000 2.109 50 L HA -0.265 4.090 4.340 0.026 0.000 0.207 50 L C 1.469 178.355 176.870 0.025 0.000 1.086 50 L CA 2.842 57.696 54.840 0.024 0.000 0.760 50 L CB -0.159 41.910 42.059 0.016 0.000 0.910 50 L HN -0.337 8.003 8.230 0.022 -0.097 0.437 51 D N -0.139 120.273 120.400 0.020 0.000 2.123 51 D HA -0.365 4.280 4.640 0.008 0.000 0.196 51 D C 2.600 178.910 176.300 0.017 0.000 0.992 51 D CA 4.506 58.513 54.000 0.012 0.000 0.833 51 D CB -0.233 40.569 40.800 0.003 0.000 0.954 51 D HN -0.323 8.364 8.370 0.020 -0.305 0.455 52 L N -0.114 121.130 121.223 0.035 0.000 2.005 52 L HA -0.295 4.063 4.340 0.031 0.000 0.207 52 L C 1.250 178.158 176.870 0.065 0.000 1.072 52 L CA 3.277 58.149 54.840 0.053 0.000 0.744 52 L CB -0.010 42.107 42.059 0.097 0.000 0.895 52 L HN -0.008 8.067 8.230 0.043 0.181 0.433 53 T N 2.365 116.956 114.554 0.063 0.000 2.624 53 T HA -0.499 3.892 4.350 0.067 0.000 0.268 53 T C 2.022 176.760 174.700 0.062 0.000 1.041 53 T CA 5.368 67.503 62.100 0.059 0.000 1.159 53 T CB -1.015 67.879 68.868 0.042 0.000 0.863 53 T HN 0.266 8.433 8.240 0.059 0.108 0.434 54 D N 1.045 121.475 120.400 0.050 0.000 2.092 54 D HA -0.409 4.265 4.640 0.058 0.000 0.193 54 D C 2.129 178.472 176.300 0.071 0.000 0.994 54 D CA 4.449 58.480 54.000 0.052 0.000 0.828 54 D CB -0.343 40.476 40.800 0.033 0.000 0.963 54 D HN 0.200 8.593 8.370 0.040 0.000 0.450 55 K N 0.303 120.733 120.400 0.049 0.000 1.985 55 K HA -0.240 4.097 4.320 0.027 0.000 0.210 55 K C 2.370 179.078 176.600 0.180 0.000 1.047 55 K CA 3.065 59.374 56.287 0.037 0.000 0.932 55 K CB 0.137 32.592 32.500 -0.075 0.000 0.716 55 K HN -0.474 7.795 8.250 0.031 0.000 0.439 56 L N -2.189 119.149 121.223 0.190 0.000 2.127 56 L HA -0.225 4.414 4.340 0.499 0.000 0.211 56 L C 1.134 178.167 176.870 0.273 0.000 1.089 56 L CA 2.850 57.849 54.840 0.265 0.000 0.757 56 L CB -0.499 41.621 42.059 0.100 0.000 0.899 56 L HN 0.350 8.534 8.230 0.115 0.116 0.434 57 V N -3.224 116.808 119.914 0.196 0.000 2.379 57 V HA -0.178 4.201 4.120 0.173 -0.155 0.243 57 V C 3.075 179.308 176.094 0.232 0.000 1.035 57 V CA 2.762 65.170 62.300 0.180 0.000 1.035 57 V CB 0.344 32.232 31.823 0.108 0.000 0.673 57 V HN -0.284 7.986 8.190 0.149 0.009 0.457 58 S N 1.634 117.463 115.700 0.216 0.000 2.355 58 S HA -0.242 4.322 4.470 0.156 0.000 0.222 58 S C 1.633 176.398 174.600 0.276 0.000 1.031 58 S CA 3.268 61.587 58.200 0.199 0.000 0.993 58 S CB -0.101 63.188 63.200 0.148 0.000 0.859 58 S HN 0.074 8.495 8.310 0.185 0.000 0.453 59 F N 0.134 120.169 119.950 0.141 0.000 2.546 59 F HA -0.224 4.299 4.527 -0.006 0.000 0.298 59 F C -0.866 174.934 175.800 -0.001 0.000 1.120 59 F CA 2.531 60.565 58.000 0.056 0.000 1.456 59 F CB 0.636 39.675 39.000 0.064 0.000 1.088 59 F HN 0.169 8.633 8.300 0.456 0.109 0.572 60 Y N -4.488 115.920 120.300 0.179 0.000 2.888 60 Y HA 0.230 4.862 4.550 0.137 0.000 0.125 60 Y C -0.705 175.260 175.900 0.108 0.000 0.880 60 Y CA 0.397 58.547 58.100 0.083 0.000 1.860 60 Y CB 2.394 40.845 38.460 -0.016 0.000 1.224 60 Y HN -0.888 7.520 8.280 0.516 0.182 0.288 61 L N -5.549 115.859 121.223 0.308 0.000 2.999 61 L HA 0.242 4.685 4.340 0.173 0.000 0.274 61 L C 0.087 177.057 176.870 0.166 0.000 1.044 61 L CA -0.889 54.075 54.840 0.208 0.000 0.943 61 L CB 1.948 44.132 42.059 0.209 0.000 1.522 61 L HN -0.150 8.288 8.230 0.347 0.000 0.400 62 E N 0.857 121.125 120.200 0.112 0.000 2.007 62 E HA -0.328 4.063 4.350 0.069 0.000 0.194 62 E C 1.867 178.503 176.600 0.059 0.000 0.999 62 E CA 4.015 60.458 56.400 0.072 0.000 0.811 62 E CB -0.188 29.537 29.700 0.042 0.000 0.762 62 E HN 0.525 8.947 8.360 0.103 0.000 0.450 63 T N 0.301 114.895 114.554 0.065 0.000 2.652 63 T HA -0.329 4.036 4.350 0.025 0.000 0.267 63 T C 1.642 176.358 174.700 0.028 0.000 1.039 63 T CA 5.613 67.742 62.100 0.050 0.000 1.153 63 T CB -0.430 68.480 68.868 0.069 0.000 0.863 63 T HN 0.146 8.429 8.240 0.071 0.000 0.428 64 Y N 1.978 122.256 120.300 -0.037 0.000 2.207 64 Y HA -0.198 4.282 4.550 -0.117 0.000 0.287 64 Y C 2.211 177.989 175.900 -0.205 0.000 1.156 64 Y CA 2.774 60.796 58.100 -0.130 0.000 1.182 64 Y CB -0.394 37.948 38.460 -0.196 0.000 0.979 64 Y HN 0.050 8.459 8.280 0.215 0.000 0.521 65 G N -1.755 107.064 108.800 0.031 0.000 2.414 65 G HA2 -0.474 3.351 3.960 -0.226 0.000 0.215 65 G HA3 -0.474 3.553 3.960 -0.005 -0.069 0.215 65 G C 0.735 175.569 174.900 -0.109 0.000 1.188 65 G CA 1.678 46.731 45.100 -0.079 0.000 0.783 65 G HN 0.021 8.183 8.290 0.114 0.196 0.537 66 A N 1.603 124.385 122.820 -0.062 0.000 1.933 66 A HA -0.376 3.919 4.320 -0.041 0.000 0.218 66 A C 1.215 178.738 177.584 -0.101 0.000 1.175 66 A CA 3.078 55.081 52.037 -0.057 0.000 0.628 66 A CB -0.762 18.222 19.000 -0.027 0.000 0.814 66 A HN 0.330 8.463 8.150 -0.029 0.000 0.444 67 E N -0.117 119.986 120.200 -0.162 0.000 2.038 67 E HA -0.413 3.847 4.350 -0.150 0.000 0.195 67 E C 2.170 178.608 176.600 -0.270 0.000 1.000 67 E CA 3.097 59.361 56.400 -0.227 0.000 0.803 67 E CB 0.014 29.519 29.700 -0.325 0.000 0.750 67 E HN -0.262 7.995 8.360 -0.153 0.012 0.448 68 L N -0.838 120.155 121.223 -0.384 0.000 1.990 68 L HA -0.380 3.777 4.340 -0.305 0.000 0.213 68 L C 1.629 178.433 176.870 -0.110 0.000 1.072 68 L CA 3.646 58.303 54.840 -0.306 0.000 0.755 68 L CB -0.061 41.763 42.059 -0.391 0.000 0.889 68 L HN 0.331 8.162 8.230 -0.476 0.114 0.432 69 T N 1.245 115.767 114.554 -0.053 0.000 2.607 69 T HA -0.558 3.964 4.350 0.287 0.000 0.267 69 T C 1.959 176.686 174.700 0.046 0.000 1.049 69 T CA 5.450 67.607 62.100 0.095 0.000 1.162 69 T CB -0.563 68.342 68.868 0.061 0.000 0.863 69 T HN 0.195 8.369 8.240 -0.111 0.000 0.424 70 A N -0.187 122.615 122.820 -0.031 0.000 1.972 70 A HA -0.311 3.980 4.320 -0.049 0.000 0.219 70 A C 2.118 179.686 177.584 -0.027 0.000 1.169 70 A CA 2.895 54.907 52.037 -0.042 0.000 0.635 70 A CB -0.848 18.119 19.000 -0.055 0.000 0.810 70 A HN 0.216 8.334 8.150 -0.054 0.000 0.446 71 N N -0.898 117.778 118.700 -0.040 0.000 2.062 71 N HA -0.258 4.459 4.740 -0.039 0.000 0.191 71 N C 2.325 177.844 175.510 0.014 0.000 1.042 71 N CA 2.895 55.923 53.050 -0.036 0.000 0.845 71 N CB -0.243 38.194 38.487 -0.084 0.000 1.024 71 N HN -0.180 8.036 8.380 -0.069 0.123 0.424 72 V N 0.349 120.297 119.914 0.058 0.000 2.343 72 V HA -0.550 3.614 4.120 0.074 0.000 0.247 72 V C 1.985 178.189 176.094 0.184 0.000 1.051 72 V CA 4.492 66.867 62.300 0.125 0.000 1.036 72 V CB -0.129 31.780 31.823 0.144 0.000 0.654 72 V HN 0.275 8.487 8.190 0.036 0.000 0.451 73 L N -1.697 119.627 121.223 0.168 0.000 2.017 73 L HA -0.448 3.938 4.340 0.076 0.000 0.208 73 L C 1.684 178.567 176.870 0.023 0.000 1.073 73 L CA 3.375 58.244 54.840 0.048 0.000 0.745 73 L CB -0.614 41.394 42.059 -0.084 0.000 0.894 73 L HN 0.216 8.545 8.230 0.164 0.000 0.432 74 R N -0.834 119.673 120.500 0.011 0.000 2.120 74 R HA -0.246 4.355 4.340 -0.006 -0.265 0.234 74 R C 3.011 179.320 176.300 0.015 0.000 1.123 74 R CA 2.777 58.877 56.100 0.002 0.000 0.975 74 R CB -0.588 29.705 30.300 -0.011 0.000 0.866 74 R HN 0.157 8.312 8.270 0.007 0.118 0.446 75 D N 0.351 120.769 120.400 0.031 0.000 2.178 75 D HA -0.181 4.472 4.640 0.022 0.000 0.202 75 D C 1.788 178.112 176.300 0.041 0.000 0.974 75 D CA 2.967 56.987 54.000 0.034 0.000 0.841 75 D CB 0.062 40.885 40.800 0.039 0.000 0.953 75 D HN 0.104 8.292 8.370 0.040 0.206 0.478 76 M N -3.795 115.839 119.600 0.056 0.000 2.632 76 M HA -0.233 4.280 4.480 0.055 0.000 0.256 76 M C 1.214 177.530 176.300 0.026 0.000 1.080 76 M CA 1.279 56.610 55.300 0.053 0.000 1.084 76 M CB -0.155 32.485 32.600 0.066 0.000 1.439 76 M HN -0.362 7.859 8.290 0.072 0.112 0.509 77 G N -1.796 107.013 108.800 0.016 0.000 2.176 77 G HA2 -0.361 3.648 3.960 0.004 0.000 0.253 77 G HA3 -0.361 3.602 3.960 0.006 0.000 0.253 77 G C -0.691 174.207 174.900 -0.004 0.000 0.979 77 G CA 0.063 45.167 45.100 0.005 0.000 0.641 77 G HN -0.273 7.817 8.290 0.018 0.211 0.530 78 L N 1.046 122.264 121.223 -0.009 0.000 2.410 78 L HA 0.088 4.414 4.340 -0.023 0.000 0.273 78 L C -0.794 176.060 176.870 -0.026 0.000 1.144 78 L CA -0.087 54.739 54.840 -0.024 0.000 0.863 78 L CB 0.398 42.432 42.059 -0.041 0.000 1.140 78 L HN -0.797 7.367 8.230 -0.002 0.065 0.463 79 Q N 5.489 125.272 119.800 -0.027 0.000 2.342 79 Q HA -0.089 4.235 4.340 -0.027 0.000 0.261 79 Q C 1.179 177.161 176.000 -0.031 0.000 0.841 79 Q CA 0.667 56.455 55.803 -0.026 0.000 0.969 79 Q CB 0.918 29.644 28.738 -0.020 0.000 1.136 79 Q HN 0.504 8.758 8.270 -0.026 0.000 0.528 80 E N 3.191 123.371 120.200 -0.032 0.000 2.006 80 E HA -0.307 4.026 4.350 -0.028 0.000 0.192 80 E C 1.916 178.493 176.600 -0.039 0.000 0.993 80 E CA 2.348 58.729 56.400 -0.032 0.000 0.808 80 E CB -0.897 28.784 29.700 -0.030 0.000 0.764 80 E HN 0.153 8.494 8.360 -0.031 0.000 0.449 81 M N -0.282 119.288 119.600 -0.051 0.000 2.202 81 M HA -0.217 4.230 4.480 -0.056 0.000 0.262 81 M C 1.709 177.971 176.300 -0.063 0.000 1.063 81 M CA 2.872 58.134 55.300 -0.063 0.000 1.097 81 M CB -0.500 32.049 32.600 -0.086 0.000 1.382 81 M HN 0.010 8.268 8.290 -0.052 0.000 0.413 82 A N -0.728 122.057 122.820 -0.058 0.000 1.865 82 A HA -0.335 3.949 4.320 -0.059 0.000 0.217 82 A C 1.978 179.537 177.584 -0.042 0.000 1.191 82 A CA 3.246 55.252 52.037 -0.051 0.000 0.623 82 A CB -1.194 17.781 19.000 -0.041 0.000 0.826 82 A HN 0.253 8.361 8.150 -0.056 0.009 0.444 83 G N -2.769 106.009 108.800 -0.036 0.000 2.402 83 G HA2 -0.351 3.590 3.960 -0.032 0.000 0.216 83 G HA3 -0.351 3.592 3.960 -0.029 0.000 0.216 83 G C 1.664 176.547 174.900 -0.028 0.000 1.162 83 G CA 1.701 46.782 45.100 -0.031 0.000 0.777 83 G HN -0.160 8.108 8.290 -0.036 0.000 0.539 84 Q N 2.256 122.039 119.800 -0.030 0.000 2.050 84 Q HA -0.281 4.047 4.340 -0.020 0.000 0.202 84 Q C 2.581 178.566 176.000 -0.025 0.000 0.980 84 Q CA 3.065 58.853 55.803 -0.026 0.000 0.840 84 Q CB -0.196 28.525 28.738 -0.029 0.000 0.898 84 Q HN -0.155 8.095 8.270 -0.033 0.000 0.424 85 L N 0.515 121.718 121.223 -0.034 0.000 2.046 85 L HA -0.370 3.952 4.340 -0.031 0.000 0.208 85 L C 1.542 178.400 176.870 -0.020 0.000 1.077 85 L CA 3.198 58.018 54.840 -0.034 0.000 0.747 85 L CB -0.409 41.619 42.059 -0.052 0.000 0.896 85 L HN 0.618 8.707 8.230 -0.042 0.116 0.432 86 Q N -0.693 119.094 119.800 -0.022 0.000 2.030 86 Q HA -0.570 3.765 4.340 -0.008 0.000 0.204 86 Q C 2.293 178.302 176.000 0.015 0.000 0.986 86 Q CA 3.574 59.371 55.803 -0.011 0.000 0.843 86 Q CB -0.077 28.645 28.738 -0.026 0.000 0.904 86 Q HN -0.087 8.165 8.270 -0.030 0.000 0.420 87 A N -2.430 120.394 122.820 0.006 0.000 2.015 87 A HA -0.175 4.324 4.320 0.036 -0.157 0.219 87 A C 1.045 178.647 177.584 0.029 0.000 1.163 87 A CA 2.002 54.051 52.037 0.020 0.000 0.646 87 A CB -0.374 18.628 19.000 0.003 0.000 0.806 87 A HN -0.247 7.898 8.150 -0.008 0.000 0.448 88 A N -2.560 120.268 122.820 0.012 0.000 1.933 88 A HA -0.245 4.079 4.320 0.006 0.000 0.218 88 A C 1.475 179.067 177.584 0.013 0.000 1.175 88 A CA 2.768 54.809 52.037 0.006 0.000 0.628 88 A CB -0.395 18.600 19.000 -0.007 0.000 0.814 88 A HN 0.292 8.253 8.150 0.001 0.190 0.444 89 T N -3.969 110.598 114.554 0.023 0.000 2.937 89 T HA -0.128 4.222 4.350 0.001 0.000 0.260 89 T C 0.388 175.118 174.700 0.049 0.000 1.051 89 T CA 3.191 65.304 62.100 0.022 0.000 1.141 89 T CB 0.760 69.639 68.868 0.018 0.000 0.879 89 T HN -0.490 7.756 8.240 0.021 0.006 0.459 90 H N 1.396 120.457 119.070 -0.015 0.000 2.750 90 H HA 0.117 4.669 4.556 -0.007 0.000 0.261 90 H C -1.285 174.036 175.328 -0.013 0.000 1.387 90 H CA -1.097 54.944 56.048 -0.011 0.000 1.557 90 H CB 0.586 30.340 29.762 -0.012 0.000 1.756 90 H HN -0.094 8.182 8.280 0.125 0.079 0.580 91 Q N 0.000 119.904 119.800 0.173 0.000 2.315 91 Q HA 0.000 4.364 4.340 0.040 0.000 0.214 91 Q CA 0.000 55.850 55.803 0.079 0.000 1.022 91 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 91 Q HN 0.000 8.365 8.270 0.158 0.000 0.481