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 1nnv_4_A DATA FIRST_RESID 1 DATA SEQUENCE MTTEIKKLDP DTAIDIAYDI FLEMAGENLD PADILLFNLQ FEERGGVEFV DATA SEQUENCE ETADDWEEEI GVLIDPEEYA EVWVGLVNEQ DEMDDVFAKF LISHREEDRE DATA SEQUENCE FHVIWKK 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 4.483 4.480 0.005 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 T N 1.535 116.090 114.554 0.003 0.000 3.111 2 T HA 0.282 4.633 4.350 0.002 0.000 0.284 2 T C -1.052 173.649 174.700 0.001 0.000 0.983 2 T CA 0.271 62.372 62.100 0.001 0.000 0.900 2 T CB 0.472 69.340 68.868 -0.000 0.000 1.132 2 T HN 0.317 8.559 8.240 0.003 0.000 0.531 3 T N 0.310 114.866 114.554 0.004 0.000 3.343 3 T HA 0.085 4.438 4.350 0.005 0.000 0.383 3 T C -0.671 174.035 174.700 0.009 0.000 1.615 3 T CA -0.318 61.785 62.100 0.005 0.000 1.153 3 T CB 0.750 69.618 68.868 0.001 0.000 1.434 3 T HN -0.867 7.376 8.240 0.005 0.000 0.476 4 E N 4.731 124.939 120.200 0.012 0.000 2.057 4 E HA 0.099 4.459 4.350 0.016 0.000 0.190 4 E C 0.516 177.130 176.600 0.022 0.000 0.969 4 E CA 0.847 57.257 56.400 0.017 0.000 0.812 4 E CB 0.477 30.188 29.700 0.019 0.000 0.777 4 E HN 0.232 8.599 8.360 0.011 0.000 0.455 5 I N 0.584 121.168 120.570 0.024 0.000 2.378 5 I HA 0.059 4.251 4.170 0.038 0.000 0.291 5 I C -0.824 175.304 176.117 0.018 0.000 0.992 5 I CA -0.692 60.627 61.300 0.032 0.000 1.154 5 I CB 0.776 38.804 38.000 0.047 0.000 1.315 5 I HN -0.238 7.985 8.210 0.021 0.000 0.448 6 K N 6.034 126.446 120.400 0.019 0.000 2.488 6 K HA 0.226 4.538 4.320 -0.013 0.000 0.255 6 K C -0.383 176.197 176.600 -0.034 0.000 1.036 6 K CA -0.927 55.358 56.287 -0.003 0.000 0.990 6 K CB 1.253 33.757 32.500 0.006 0.000 1.304 6 K HN 0.307 8.576 8.250 0.033 0.000 0.505 7 K N -2.525 117.832 120.400 -0.073 0.000 2.283 7 K HA 0.203 4.337 4.320 -0.309 0.000 0.257 7 K C -1.226 175.306 176.600 -0.113 0.000 1.066 7 K CA -1.003 55.168 56.287 -0.194 0.000 0.891 7 K CB 2.511 34.874 32.500 -0.227 0.000 1.438 7 K HN 0.157 8.376 8.250 -0.051 0.000 0.464 8 L N 1.530 122.664 121.223 -0.148 0.000 2.329 8 L HA 0.196 4.538 4.340 0.003 0.000 0.279 8 L C -0.930 175.871 176.870 -0.114 0.000 1.014 8 L CA -0.788 54.040 54.840 -0.020 0.000 0.814 8 L CB 1.497 43.661 42.059 0.175 0.000 1.257 8 L HN 0.117 8.140 8.230 -0.345 0.000 0.424 9 D N 4.765 125.107 120.400 -0.096 0.000 2.372 9 D HA 0.179 4.733 4.640 -0.143 0.000 0.243 9 D C -0.673 175.500 176.300 -0.211 0.000 1.121 9 D CA -0.853 53.068 54.000 -0.133 0.000 0.898 9 D CB 0.941 41.691 40.800 -0.084 0.000 1.202 9 D HN 0.058 8.395 8.370 -0.055 0.000 0.428 10 P HA -0.274 3.785 4.420 -0.600 0.000 0.213 10 P C 0.775 177.955 177.300 -0.200 0.000 1.170 10 P CA 3.128 66.029 63.100 -0.331 0.000 0.902 10 P CB 0.274 31.846 31.700 -0.212 0.000 0.789 11 D N -6.443 113.890 120.400 -0.112 0.000 2.264 11 D HA -0.222 4.395 4.640 -0.040 0.000 0.208 11 D C 1.842 178.117 176.300 -0.042 0.000 0.966 11 D CA 3.188 57.153 54.000 -0.059 0.000 0.864 11 D CB -0.795 39.976 40.800 -0.048 0.000 0.933 11 D HN 0.430 8.735 8.370 -0.108 0.000 0.499 12 T N 1.697 116.218 114.554 -0.056 0.000 2.851 12 T HA -0.214 4.125 4.350 -0.017 0.000 0.262 12 T C 1.238 175.942 174.700 0.007 0.000 1.043 12 T CA 4.183 66.268 62.100 -0.026 0.000 1.140 12 T CB -0.219 68.632 68.868 -0.029 0.000 0.872 12 T HN -0.364 7.690 8.240 -0.084 0.136 0.446 13 A N 0.996 123.812 122.820 -0.007 0.000 2.015 13 A HA -0.176 4.230 4.320 0.143 0.000 0.219 13 A C 1.981 179.680 177.584 0.191 0.000 1.163 13 A CA 2.822 54.928 52.037 0.116 0.000 0.646 13 A CB -0.839 18.221 19.000 0.100 0.000 0.806 13 A HN 0.545 8.527 8.150 -0.092 0.113 0.448 14 I N -1.878 118.772 120.570 0.134 0.000 2.206 14 I HA -0.527 3.777 4.170 0.222 0.000 0.239 14 I C 1.313 177.507 176.117 0.128 0.000 1.078 14 I CA 4.299 65.698 61.300 0.166 0.000 1.367 14 I CB -0.141 37.946 38.000 0.145 0.000 1.078 14 I HN -0.566 7.647 8.210 0.048 0.026 0.413 15 D N 0.334 120.773 120.400 0.066 0.000 2.170 15 D HA -0.354 4.301 4.640 0.026 0.000 0.193 15 D C 2.488 178.826 176.300 0.063 0.000 1.004 15 D CA 4.276 58.300 54.000 0.040 0.000 0.860 15 D CB -0.283 40.514 40.800 -0.005 0.000 0.931 15 D HN -0.260 8.133 8.370 0.039 0.000 0.448 16 I N -4.776 115.819 120.570 0.042 0.000 2.286 16 I HA -0.304 3.861 4.170 -0.008 0.000 0.245 16 I C 1.550 177.663 176.117 -0.007 0.000 1.104 16 I CA 3.664 64.967 61.300 0.005 0.000 1.397 16 I CB -0.572 37.421 38.000 -0.012 0.000 1.072 16 I HN -0.568 7.657 8.210 0.045 0.012 0.417 17 A N -0.244 122.583 122.820 0.013 0.000 1.877 17 A HA -0.343 3.946 4.320 -0.053 0.000 0.216 17 A C 1.834 179.326 177.584 -0.153 0.000 1.186 17 A CA 2.741 54.718 52.037 -0.099 0.000 0.620 17 A CB -0.979 17.931 19.000 -0.149 0.000 0.822 17 A HN -0.886 7.221 8.150 0.057 0.077 0.443 18 Y N -1.099 119.135 120.300 -0.110 0.000 2.114 18 Y HA -0.547 4.020 4.550 0.027 0.000 0.282 18 Y C 1.662 177.564 175.900 0.003 0.000 1.165 18 Y CA 4.564 62.657 58.100 -0.011 0.000 1.148 18 Y CB 0.055 38.536 38.460 0.035 0.000 0.972 18 Y HN 0.617 8.890 8.280 0.176 0.113 0.504 19 D N -1.899 118.600 120.400 0.165 0.000 2.218 19 D HA -0.279 4.414 4.640 0.088 0.000 0.204 19 D C 2.213 178.548 176.300 0.058 0.000 0.976 19 D CA 3.590 57.638 54.000 0.080 0.000 0.853 19 D CB -0.205 40.617 40.800 0.036 0.000 0.939 19 D HN -0.518 7.950 8.370 0.164 0.001 0.481 20 I N -0.329 120.292 120.570 0.086 0.000 2.500 20 I HA -0.382 3.890 4.170 0.171 0.000 0.252 20 I C 1.322 177.730 176.117 0.484 0.000 1.142 20 I CA 2.854 64.298 61.300 0.239 0.000 1.451 20 I CB 0.002 38.188 38.000 0.310 0.000 1.093 20 I HN -0.447 7.624 8.210 0.042 0.164 0.430 21 F N 2.804 122.869 119.950 0.192 0.000 2.084 21 F HA -0.257 4.703 4.527 0.721 0.000 0.296 21 F C 1.157 177.016 175.800 0.098 0.000 1.111 21 F CA 2.836 60.997 58.000 0.269 0.000 1.224 21 F CB -0.137 38.808 39.000 -0.092 0.000 0.991 21 F HN -0.380 7.930 8.300 0.202 0.111 0.471 22 L N -3.747 117.234 121.223 -0.403 0.000 2.376 22 L HA -0.271 3.545 4.340 -0.874 0.000 0.219 22 L C 1.180 177.929 176.870 -0.201 0.000 1.133 22 L CA 1.287 55.811 54.840 -0.527 0.000 0.816 22 L CB -1.322 40.486 42.059 -0.418 0.000 0.933 22 L HN -0.396 7.679 8.230 -0.259 0.000 0.449 23 E N -2.038 118.151 120.200 -0.018 0.000 2.079 23 E HA -0.073 4.271 4.350 -0.009 0.000 0.191 23 E C 1.151 177.820 176.600 0.114 0.000 0.961 23 E CA 1.533 57.959 56.400 0.044 0.000 0.823 23 E CB 0.487 30.236 29.700 0.083 0.000 0.789 23 E HN -0.684 7.545 8.360 0.048 0.161 0.459 24 M N -1.483 118.279 119.600 0.269 0.000 2.156 24 M HA -0.194 4.438 4.480 0.253 0.000 0.264 24 M C 0.529 176.956 176.300 0.211 0.000 1.067 24 M CA 1.938 57.449 55.300 0.352 0.000 1.131 24 M CB 0.785 33.755 32.600 0.616 0.000 1.368 24 M HN 0.092 8.466 8.290 0.340 0.121 0.416 25 A N -2.614 120.347 122.820 0.236 0.000 2.567 25 A HA -0.150 3.631 4.320 -0.898 0.000 0.236 25 A C 0.272 177.697 177.584 -0.265 0.000 1.088 25 A CA 1.274 53.178 52.037 -0.220 0.000 0.776 25 A CB 0.022 19.040 19.000 0.031 0.000 1.033 25 A HN -0.518 7.921 8.150 0.483 0.000 0.513 26 G N -1.082 107.507 108.800 -0.352 0.000 2.182 26 G HA2 -0.207 3.618 3.960 -0.224 0.000 0.248 26 G HA3 -0.207 3.640 3.960 -0.189 0.000 0.248 26 G C -0.273 174.503 174.900 -0.208 0.000 1.042 26 G CA 1.216 46.173 45.100 -0.238 0.000 0.775 26 G HN 0.419 8.423 8.290 -0.477 0.000 0.501 27 E N -2.753 117.279 120.200 -0.279 0.000 2.629 27 E HA 0.037 4.303 4.350 -0.140 0.000 0.196 27 E C 0.253 176.721 176.600 -0.219 0.000 0.977 27 E CA 0.335 56.621 56.400 -0.190 0.000 1.663 27 E CB 1.075 30.707 29.700 -0.114 0.000 2.258 27 E HN -0.046 8.054 8.360 -0.434 0.000 1.079 28 N N -1.362 117.096 118.700 -0.404 0.000 2.430 28 N HA 0.027 4.661 4.740 -0.177 0.000 0.235 28 N C -1.079 174.168 175.510 -0.438 0.000 1.108 28 N CA 0.252 53.093 53.050 -0.347 0.000 0.834 28 N CB 1.440 39.795 38.487 -0.220 0.000 1.430 28 N HN -0.059 7.947 8.380 -0.623 0.000 0.463 29 L N 1.419 122.115 121.223 -0.878 0.000 2.525 29 L HA -0.208 4.029 4.340 -0.172 0.000 0.278 29 L C -0.710 176.027 176.870 -0.221 0.000 1.218 29 L CA 0.831 55.369 54.840 -0.504 0.000 0.878 29 L CB 0.675 42.330 42.059 -0.673 0.000 1.127 29 L HN -0.350 7.054 8.230 -1.376 0.000 0.492 30 D N 6.922 127.277 120.400 -0.075 0.000 2.488 30 D HA 0.023 4.631 4.640 -0.053 0.000 0.238 30 D C -0.555 175.702 176.300 -0.071 0.000 1.138 30 D CA 0.530 54.500 54.000 -0.050 0.000 0.873 30 D CB 0.353 41.154 40.800 0.002 0.000 1.183 30 D HN 0.170 8.542 8.370 0.004 0.000 0.458 31 P HA -0.331 4.049 4.420 -0.067 0.000 0.215 31 P C 0.855 178.133 177.300 -0.037 0.000 1.163 31 P CA 2.747 65.815 63.100 -0.052 0.000 0.894 31 P CB 0.253 31.931 31.700 -0.037 0.000 0.791 32 A N -2.509 120.300 122.820 -0.019 0.000 1.859 32 A HA -0.356 3.970 4.320 0.009 0.000 0.217 32 A C 1.631 179.206 177.584 -0.014 0.000 1.198 32 A CA 3.420 55.458 52.037 0.002 0.000 0.629 32 A CB -1.081 17.932 19.000 0.021 0.000 0.830 32 A HN 0.182 8.323 8.150 -0.015 0.000 0.446 33 D N -1.669 118.698 120.400 -0.055 0.000 2.228 33 D HA -0.264 4.329 4.640 -0.079 0.000 0.203 33 D C 2.332 178.375 176.300 -0.428 0.000 0.988 33 D CA 2.982 56.824 54.000 -0.265 0.000 0.864 33 D CB -0.663 39.960 40.800 -0.295 0.000 0.928 33 D HN 0.136 8.490 8.370 -0.026 0.000 0.469 34 I N -0.339 120.141 120.570 -0.150 0.000 2.202 34 I HA -0.470 3.765 4.170 0.109 0.000 0.242 34 I C 1.473 177.629 176.117 0.064 0.000 1.091 34 I CA 3.489 64.786 61.300 -0.005 0.000 1.368 34 I CB -0.007 37.971 38.000 -0.037 0.000 1.058 34 I HN -0.535 7.464 8.210 -0.112 0.144 0.410 35 L N 0.874 122.116 121.223 0.032 0.000 1.978 35 L HA -0.413 4.088 4.340 0.056 -0.128 0.218 35 L C 1.879 178.822 176.870 0.122 0.000 1.075 35 L CA 3.825 58.703 54.840 0.063 0.000 0.767 35 L CB -0.124 41.962 42.059 0.046 0.000 0.890 35 L HN -0.221 7.933 8.230 -0.000 0.076 0.434 36 L N -2.723 118.582 121.223 0.137 0.000 2.012 36 L HA -0.537 3.912 4.340 0.182 0.000 0.210 36 L C 2.324 179.397 176.870 0.338 0.000 1.073 36 L CA 3.358 58.327 54.840 0.216 0.000 0.748 36 L CB -0.384 41.840 42.059 0.275 0.000 0.891 36 L HN -0.713 7.576 8.230 0.097 0.000 0.431 37 F N -1.223 118.839 119.950 0.186 0.000 2.063 37 F HA -0.413 4.439 4.527 0.541 0.000 0.298 37 F C 1.184 177.170 175.800 0.310 0.000 1.109 37 F CA 2.897 61.085 58.000 0.314 0.000 1.212 37 F CB -0.012 39.075 39.000 0.144 0.000 0.973 37 F HN -0.288 8.069 8.300 0.188 0.056 0.480 38 N N -3.337 115.582 118.700 0.365 0.000 2.251 38 N HA -0.232 4.601 4.740 0.155 0.000 0.181 38 N C 1.847 177.466 175.510 0.183 0.000 1.019 38 N CA 1.767 54.928 53.050 0.186 0.000 0.862 38 N CB 0.195 38.718 38.487 0.062 0.000 0.992 38 N HN -0.103 8.462 8.380 0.308 0.000 0.429 39 L N -3.860 117.471 121.223 0.178 0.000 2.551 39 L HA -0.030 4.379 4.340 0.115 0.000 0.228 39 L C -0.208 176.770 176.870 0.180 0.000 1.153 39 L CA 1.801 56.728 54.840 0.145 0.000 0.851 39 L CB -0.027 42.100 42.059 0.114 0.000 0.959 39 L HN -0.093 8.142 8.230 0.184 0.105 0.451 40 Q N -3.599 116.360 119.800 0.265 0.000 3.158 40 Q HA 0.197 4.666 4.340 0.215 0.000 0.235 40 Q C 0.884 177.149 176.000 0.442 0.000 1.110 40 Q CA -1.120 54.854 55.803 0.284 0.000 0.546 40 Q CB 1.390 30.277 28.738 0.249 0.000 4.477 40 Q HN -0.403 7.884 8.270 0.322 0.176 0.307 41 F N -1.440 118.665 119.950 0.258 0.000 2.555 41 F HA -0.478 4.360 4.527 0.305 -0.128 0.693 41 F C 1.439 177.372 175.800 0.221 0.000 0.487 41 F CA 3.321 61.503 58.000 0.303 0.000 0.748 41 F CB -1.221 38.033 39.000 0.425 0.000 1.624 41 F HN 0.292 8.785 8.300 0.322 0.000 0.266 42 E N 0.701 121.213 120.200 0.520 0.000 2.130 42 E HA -0.357 4.236 4.350 0.405 0.000 0.196 42 E C 0.653 177.390 176.600 0.227 0.000 0.998 42 E CA 2.801 59.407 56.400 0.343 0.000 0.806 42 E CB 0.167 30.000 29.700 0.221 0.000 0.738 42 E HN -0.011 8.547 8.360 0.482 0.091 0.459 43 E N -5.180 115.128 120.200 0.179 0.000 2.968 43 E HA 0.116 4.527 4.350 0.103 0.000 0.202 43 E C -1.086 175.561 176.600 0.078 0.000 0.979 43 E CA 0.030 56.497 56.400 0.111 0.000 1.192 43 E CB -0.290 29.464 29.700 0.091 0.000 1.059 43 E HN -0.012 8.456 8.360 0.200 0.012 0.470 44 R N -1.701 118.843 120.500 0.072 0.000 2.541 44 R HA 0.187 4.534 4.340 0.011 0.000 0.332 44 R C -1.517 174.746 176.300 -0.062 0.000 0.951 44 R CA -0.900 55.209 56.100 0.015 0.000 1.136 44 R CB 2.555 32.878 30.300 0.039 0.000 1.449 44 R HN -0.549 7.666 8.270 0.107 0.120 0.531 45 G N -3.427 105.315 108.800 -0.096 0.000 2.326 45 G HA2 -0.146 3.755 3.960 -0.098 0.000 0.413 45 G HA3 -0.146 3.693 3.960 -0.201 0.000 0.413 45 G C -2.779 171.839 174.900 -0.470 0.000 1.444 45 G CA -0.415 44.571 45.100 -0.190 0.000 1.002 45 G HN -0.814 7.459 8.290 -0.029 0.000 0.649 46 G N -1.811 106.795 108.800 -0.324 0.000 3.244 46 G HA2 0.410 3.620 3.960 -1.249 0.000 0.197 46 G HA3 0.410 4.450 3.960 0.134 0.000 0.197 46 G C -2.277 172.594 174.900 -0.048 0.000 1.531 46 G CA -0.177 44.738 45.100 -0.308 0.000 0.747 46 G HN 0.137 8.339 8.290 -0.147 0.000 0.763 47 V N -0.927 119.128 119.914 0.235 0.000 2.709 47 V HA 0.495 4.841 4.120 0.168 -0.125 0.308 47 V C -1.695 174.514 176.094 0.192 0.000 1.062 47 V CA -1.466 60.976 62.300 0.238 0.000 0.901 47 V CB 3.370 35.411 31.823 0.363 0.000 1.003 47 V HN -0.268 8.096 8.190 0.290 0.000 0.425 48 E N 5.916 126.219 120.200 0.173 0.000 2.210 48 E HA 0.354 4.798 4.350 0.157 0.000 0.266 48 E C -2.350 174.344 176.600 0.156 0.000 0.883 48 E CA -2.465 54.025 56.400 0.150 0.000 0.761 48 E CB 3.535 33.294 29.700 0.098 0.000 1.156 48 E HN -0.028 8.446 8.360 0.189 0.000 0.412 49 F N 8.099 128.067 119.950 0.030 0.000 2.413 49 F HA 0.232 4.876 4.527 0.035 -0.096 0.359 49 F C -1.017 174.756 175.800 -0.045 0.000 1.122 49 F CA -0.626 57.382 58.000 0.015 0.000 1.160 49 F CB 0.761 39.780 39.000 0.032 0.000 1.146 49 F HN 0.349 8.826 8.300 0.296 0.000 0.514 50 V N 4.406 124.046 119.914 -0.458 0.000 3.345 50 V HA 0.583 4.607 4.120 -0.159 0.000 0.308 50 V C -1.851 173.974 176.094 -0.448 0.000 1.168 50 V CA -3.200 58.867 62.300 -0.388 0.000 1.024 50 V CB 2.420 33.895 31.823 -0.581 0.000 1.211 50 V HN 0.781 8.520 8.190 -0.604 0.088 0.461 51 E N -2.101 117.956 120.200 -0.238 0.000 2.267 51 E HA 0.181 4.492 4.350 -0.065 0.000 0.258 51 E C 0.061 176.605 176.600 -0.094 0.000 1.074 51 E CA -1.290 55.048 56.400 -0.103 0.000 0.915 51 E CB 2.120 31.814 29.700 -0.009 0.000 1.186 51 E HN 0.000 8.221 8.360 -0.232 0.000 0.439 52 T N 1.652 116.224 114.554 0.030 0.000 2.860 52 T HA -0.041 4.401 4.350 0.153 0.000 0.299 52 T C -0.031 174.720 174.700 0.085 0.000 1.045 52 T CA 0.842 63.011 62.100 0.114 0.000 1.071 52 T CB 0.832 69.800 68.868 0.167 0.000 0.985 52 T HN 0.200 8.484 8.240 0.073 0.000 0.537 53 A N 4.008 126.932 122.820 0.174 0.000 2.495 53 A HA -0.031 4.268 4.320 -0.036 0.000 0.260 53 A C -0.980 176.662 177.584 0.097 0.000 1.608 53 A CA 0.209 52.280 52.037 0.056 0.000 0.834 53 A CB 0.513 19.437 19.000 -0.126 0.000 1.526 53 A HN 0.096 8.480 8.150 0.390 0.000 0.578 54 D N -2.447 117.997 120.400 0.073 0.000 2.201 54 D HA -0.032 4.641 4.640 0.054 0.000 0.209 54 D C -0.596 175.776 176.300 0.119 0.000 0.961 54 D CA 1.641 55.684 54.000 0.071 0.000 0.861 54 D CB 0.659 41.478 40.800 0.033 0.000 0.997 54 D HN 0.050 8.434 8.370 0.023 0.000 0.486 55 D N -3.916 116.617 120.400 0.222 0.000 2.419 55 D HA 0.037 4.802 4.640 0.208 0.000 0.194 55 D C -2.184 174.354 176.300 0.396 0.000 1.096 55 D CA -0.030 54.113 54.000 0.239 0.000 0.821 55 D CB 0.582 41.441 40.800 0.098 0.000 3.027 55 D HN -0.518 7.991 8.370 0.233 0.000 0.479 56 W N 1.348 122.633 121.300 -0.026 0.000 3.275 56 W HA 0.242 4.897 4.660 -0.007 0.000 0.306 56 W C -2.530 173.987 176.519 -0.002 0.000 1.259 56 W CA -1.127 56.213 57.345 -0.007 0.000 1.194 56 W CB 1.451 30.916 29.460 0.008 0.000 1.375 56 W HN -0.347 7.906 8.180 0.122 0.000 0.564 57 E N -5.116 115.139 120.200 0.093 0.000 3.242 57 E HA 0.003 4.340 4.350 -0.156 -0.081 0.122 57 E C -0.992 175.623 176.600 0.024 0.000 0.893 57 E CA 0.335 56.706 56.400 -0.048 0.000 1.520 57 E CB 0.728 30.373 29.700 -0.092 0.000 1.004 57 E HN -0.115 8.368 8.360 0.205 0.000 0.373 58 E N -1.520 118.746 120.200 0.109 0.000 2.399 58 E HA -0.064 4.315 4.350 0.049 0.000 0.205 58 E C 0.010 176.671 176.600 0.103 0.000 0.906 58 E CA 1.670 58.123 56.400 0.088 0.000 0.998 58 E CB 0.222 29.977 29.700 0.091 0.000 1.002 58 E HN 0.295 8.776 8.360 0.202 0.000 0.501 59 E N -1.021 119.284 120.200 0.176 0.000 2.079 59 E HA -0.164 4.256 4.350 0.117 0.000 0.191 59 E C 1.090 177.773 176.600 0.137 0.000 0.961 59 E CA 1.031 57.534 56.400 0.171 0.000 0.823 59 E CB -0.608 29.237 29.700 0.242 0.000 0.789 59 E HN 0.200 8.717 8.360 0.262 0.000 0.459 60 I N -4.762 115.897 120.570 0.149 0.000 2.333 60 I HA -0.052 4.169 4.170 0.085 0.000 0.246 60 I C -0.025 176.077 176.117 -0.024 0.000 1.106 60 I CA 0.293 61.633 61.300 0.068 0.000 1.411 60 I CB 0.233 38.271 38.000 0.064 0.000 1.082 60 I HN -0.295 8.047 8.210 0.220 0.000 0.420 61 G N 1.335 110.098 108.800 -0.061 0.000 2.580 61 G HA2 -0.094 3.831 3.960 -0.058 0.000 0.204 61 G HA3 -0.094 3.817 3.960 -0.082 0.000 0.204 61 G C -1.671 173.132 174.900 -0.163 0.000 1.107 61 G CA -0.588 44.458 45.100 -0.090 0.000 0.881 61 G HN -0.331 7.929 8.290 -0.051 0.000 0.497 62 V N -1.676 118.129 119.914 -0.181 0.000 2.946 62 V HA 0.073 4.099 4.120 -0.156 0.000 0.258 62 V C -2.229 173.737 176.094 -0.213 0.000 1.726 62 V CA -0.580 61.598 62.300 -0.203 0.000 0.940 62 V CB 2.586 34.227 31.823 -0.305 0.000 1.309 62 V HN -0.547 7.545 8.190 -0.163 0.000 0.458 63 L N 5.089 126.211 121.223 -0.169 0.000 2.525 63 L HA -0.119 4.111 4.340 -0.183 0.000 0.278 63 L C -0.625 176.055 176.870 -0.317 0.000 1.218 63 L CA 1.076 55.800 54.840 -0.194 0.000 0.878 63 L CB 0.067 42.047 42.059 -0.132 0.000 1.127 63 L HN 0.213 8.364 8.230 -0.132 0.000 0.492 64 I N 1.967 122.293 120.570 -0.407 0.000 2.378 64 I HA 0.084 3.730 4.170 -0.874 0.000 0.291 64 I C -1.637 174.163 176.117 -0.529 0.000 0.992 64 I CA -1.842 59.087 61.300 -0.618 0.000 1.154 64 I CB 0.959 38.570 38.000 -0.649 0.000 1.315 64 I HN -0.164 7.863 8.210 -0.305 0.000 0.448 65 D N 8.348 128.222 120.400 -0.876 0.000 2.373 65 D HA 0.396 4.888 4.640 -0.245 0.000 0.227 65 D C -1.798 174.382 176.300 -0.199 0.000 1.091 65 D CA -2.819 50.924 54.000 -0.429 0.000 0.840 65 D CB 2.060 42.673 40.800 -0.311 0.000 1.060 65 D HN 0.346 7.631 8.370 -1.808 0.000 0.502 66 P HA 0.020 4.486 4.420 0.076 0.000 0.270 66 P C 0.054 177.410 177.300 0.092 0.000 1.223 66 P CA 0.280 63.407 63.100 0.046 0.000 0.785 66 P CB 0.619 32.344 31.700 0.041 0.000 0.923 67 E N -5.341 114.935 120.200 0.127 0.000 3.313 67 E HA -0.435 4.001 4.350 0.145 0.000 0.283 67 E C -0.769 175.950 176.600 0.198 0.000 0.941 67 E CA 2.256 58.740 56.400 0.139 0.000 0.907 67 E CB -2.400 27.352 29.700 0.086 0.000 1.458 67 E HN 0.590 9.025 8.360 0.125 0.000 0.463 68 E N -5.200 115.174 120.200 0.289 0.000 2.639 68 E HA 0.270 4.853 4.350 0.389 0.000 0.225 68 E C -1.709 175.291 176.600 0.667 0.000 0.921 68 E CA -0.600 56.056 56.400 0.427 0.000 1.184 68 E CB 2.597 32.497 29.700 0.332 0.000 1.160 68 E HN -0.664 7.759 8.360 0.262 0.095 0.547 69 Y N -1.166 119.252 120.300 0.196 0.000 2.462 69 Y HA 0.306 4.855 4.550 -0.232 -0.138 0.346 69 Y C -1.148 174.815 175.900 0.104 0.000 0.976 69 Y CA -1.977 56.127 58.100 0.007 0.000 1.044 69 Y CB 3.165 41.620 38.460 -0.008 0.000 1.230 69 Y HN -0.850 7.716 8.280 0.476 0.000 0.455 70 A N 2.440 125.255 122.820 -0.008 0.000 2.274 70 A HA 0.129 4.614 4.320 0.274 0.000 0.309 70 A C -2.121 175.396 177.584 -0.111 0.000 1.226 70 A CA -0.630 51.486 52.037 0.132 0.000 0.853 70 A CB 1.485 20.753 19.000 0.447 0.000 1.146 70 A HN 0.539 8.456 8.150 -0.388 0.000 0.518 71 E N 4.051 124.007 120.200 -0.407 0.000 2.129 71 E HA 0.894 5.453 4.350 -0.051 -0.240 0.268 71 E C -1.573 174.737 176.600 -0.483 0.000 0.900 71 E CA -2.632 53.598 56.400 -0.284 0.000 0.755 71 E CB 2.422 32.008 29.700 -0.190 0.000 1.117 71 E HN -0.242 7.726 8.360 -0.655 0.000 0.410 72 V N 5.652 125.520 119.914 -0.078 0.000 2.448 72 V HA 0.251 4.424 4.120 -0.120 -0.124 0.295 72 V C -1.783 174.551 176.094 0.399 0.000 1.025 72 V CA -1.289 61.036 62.300 0.042 0.000 0.859 72 V CB 2.937 34.808 31.823 0.080 0.000 0.988 72 V HN 0.908 9.049 8.190 0.115 0.117 0.431 73 W N 7.556 128.872 121.300 0.027 0.000 2.551 73 W HA 0.471 5.367 4.660 0.151 -0.145 0.330 73 W C -1.251 175.294 176.519 0.043 0.000 1.063 73 W CA -2.549 54.833 57.345 0.062 0.000 1.222 73 W CB 2.834 32.288 29.460 -0.009 0.000 1.349 73 W HN 0.914 9.246 8.180 0.253 0.000 0.536 74 V N 2.257 122.306 119.914 0.225 0.000 2.445 74 V HA 0.440 4.637 4.120 0.129 0.000 0.283 74 V C -1.099 175.058 176.094 0.106 0.000 1.014 74 V CA -1.507 60.879 62.300 0.143 0.000 0.852 74 V CB 0.322 32.155 31.823 0.017 0.000 1.021 74 V HN 0.342 8.644 8.190 0.187 0.000 0.435 75 G N 5.965 114.720 108.800 -0.074 0.000 3.400 75 G HA2 0.653 4.299 3.960 -0.524 0.000 0.167 75 G HA3 0.653 4.509 3.960 -0.524 -0.210 0.167 75 G C -2.777 171.865 174.900 -0.429 0.000 1.196 75 G CA 0.168 45.024 45.100 -0.407 0.000 1.174 75 G HN -0.476 7.783 8.290 -0.052 0.000 0.681 76 L N -0.846 120.105 121.223 -0.454 0.000 2.434 76 L HA 0.491 4.663 4.340 -0.281 0.000 0.260 76 L C -1.917 174.823 176.870 -0.215 0.000 0.983 76 L CA -0.908 53.741 54.840 -0.318 0.000 0.820 76 L CB 4.446 46.312 42.059 -0.322 0.000 1.361 76 L HN 0.337 8.159 8.230 -0.498 0.108 0.410 77 V N -4.046 115.782 119.914 -0.142 0.000 3.204 77 V HA 0.569 4.733 4.120 -0.086 -0.095 0.316 77 V C -1.449 174.603 176.094 -0.069 0.000 1.160 77 V CA -2.691 59.556 62.300 -0.087 0.000 1.044 77 V CB 2.267 34.057 31.823 -0.054 0.000 1.136 77 V HN 0.373 8.479 8.190 -0.140 0.000 0.455 78 N N -1.002 117.670 118.700 -0.046 0.000 2.776 78 N HA 0.184 4.900 4.740 -0.039 0.000 0.319 78 N C 0.446 175.943 175.510 -0.021 0.000 1.316 78 N CA -0.831 52.198 53.050 -0.035 0.000 0.890 78 N CB 1.405 39.872 38.487 -0.032 0.000 1.165 78 N HN -0.237 8.120 8.380 -0.039 0.000 0.596 79 E N -1.669 118.522 120.200 -0.015 0.000 2.265 79 E HA -0.284 4.062 4.350 -0.005 0.000 0.196 79 E C 0.248 176.844 176.600 -0.007 0.000 0.996 79 E CA 2.416 58.811 56.400 -0.008 0.000 0.832 79 E CB -0.409 29.288 29.700 -0.006 0.000 0.756 79 E HN 0.490 8.840 8.360 -0.017 0.000 0.491 80 Q N 0.005 119.800 119.800 -0.009 0.000 1.909 80 Q HA -0.137 4.200 4.340 -0.005 0.000 0.209 80 Q C -0.362 175.635 176.000 -0.005 0.000 0.974 80 Q CA 1.170 56.969 55.803 -0.007 0.000 0.851 80 Q CB 0.214 28.947 28.738 -0.009 0.000 0.904 80 Q HN 0.053 8.273 8.270 -0.013 0.042 0.445 81 D N -8.112 112.283 120.400 -0.007 0.000 1.779 81 D HA -0.093 4.544 4.640 -0.004 0.000 0.814 81 D C -0.825 175.474 176.300 -0.002 0.000 0.417 81 D CA 0.150 54.148 54.000 -0.004 0.000 1.336 81 D CB 0.189 40.990 40.800 0.001 0.000 1.059 81 D HN -0.312 8.052 8.370 -0.010 0.000 0.370 82 E N 0.785 120.983 120.200 -0.003 0.000 2.465 82 E HA -0.114 4.240 4.350 0.007 0.000 0.260 82 E C -0.085 176.522 176.600 0.012 0.000 0.980 82 E CA 0.547 56.950 56.400 0.004 0.000 0.927 82 E CB 0.644 30.343 29.700 -0.000 0.000 0.934 82 E HN -0.516 7.991 8.360 -0.006 -0.151 0.459 83 M N 7.485 127.115 119.600 0.051 0.000 3.213 83 M HA -0.072 4.515 4.480 -0.015 -0.116 0.275 83 M C -0.975 175.371 176.300 0.077 0.000 1.424 83 M CA -0.128 55.206 55.300 0.057 0.000 1.561 83 M CB -0.943 31.738 32.600 0.135 0.000 1.109 83 M HN 0.361 8.690 8.290 0.066 0.000 0.552 84 D N 2.010 122.408 120.400 -0.004 0.000 2.363 84 D HA 0.003 4.668 4.640 0.042 0.000 0.220 84 D C 0.248 176.475 176.300 -0.123 0.000 0.994 84 D CA 1.047 55.033 54.000 -0.023 0.000 0.890 84 D CB 0.441 41.219 40.800 -0.037 0.000 0.906 84 D HN -0.225 8.095 8.370 -0.028 0.033 0.530 85 D N 0.830 121.107 120.400 -0.205 0.000 2.434 85 D HA 0.289 4.724 4.640 -0.342 0.000 0.275 85 D C -2.042 173.943 176.300 -0.524 0.000 1.172 85 D CA -0.792 52.986 54.000 -0.371 0.000 0.916 85 D CB 0.636 41.189 40.800 -0.411 0.000 1.041 85 D HN -0.571 7.625 8.370 -0.167 0.073 0.501 86 V N 2.238 121.829 119.914 -0.538 0.000 2.461 86 V HA 0.080 3.892 4.120 -0.513 0.000 0.275 86 V C -1.358 174.424 176.094 -0.520 0.000 1.047 86 V CA -0.468 61.448 62.300 -0.640 0.000 0.955 86 V CB 0.375 31.469 31.823 -1.215 0.000 0.988 86 V HN 0.163 8.061 8.190 -0.487 0.000 0.471 87 F N 9.167 128.893 119.950 -0.372 0.000 2.387 87 F HA -0.012 4.385 4.527 -0.217 0.000 0.294 87 F C -1.263 174.472 175.800 -0.107 0.000 1.093 87 F CA 0.039 57.892 58.000 -0.245 0.000 1.420 87 F CB 1.230 39.964 39.000 -0.443 0.000 1.086 87 F HN -0.228 7.785 8.300 -0.306 0.104 0.531 88 A N -5.847 116.957 122.820 -0.027 0.000 2.594 88 A HA 0.673 4.965 4.320 -0.346 -0.180 0.296 88 A C -2.573 174.861 177.584 -0.250 0.000 1.061 88 A CA -0.667 51.199 52.037 -0.286 0.000 0.689 88 A CB 2.988 21.596 19.000 -0.653 0.000 1.280 88 A HN -0.745 7.370 8.150 -0.059 0.000 0.406 89 K N -0.140 120.052 120.400 -0.347 0.000 2.207 89 K HA 0.873 5.551 4.320 0.372 -0.135 0.255 89 K C -1.319 175.238 176.600 -0.072 0.000 0.941 89 K CA -1.669 54.648 56.287 0.050 0.000 0.825 89 K CB 2.400 35.012 32.500 0.188 0.000 1.119 89 K HN -0.250 7.717 8.250 -0.471 0.000 0.430 90 F N 0.254 120.254 119.950 0.084 0.000 2.508 90 F HA 0.898 5.607 4.527 -0.028 -0.199 0.325 90 F C -0.514 175.277 175.800 -0.016 0.000 1.090 90 F CA -1.961 56.050 58.000 0.019 0.000 0.945 90 F CB 3.158 42.189 39.000 0.052 0.000 1.156 90 F HN 1.062 9.718 8.300 0.703 0.066 0.463 91 L N 0.160 121.377 121.223 -0.010 0.000 2.333 91 L HA 1.179 5.763 4.340 -0.030 -0.262 0.263 91 L C -1.000 175.810 176.870 -0.099 0.000 1.014 91 L CA -1.817 52.930 54.840 -0.156 0.000 0.820 91 L CB 4.564 46.282 42.059 -0.568 0.000 1.352 91 L HN 0.653 8.844 8.230 -0.065 0.000 0.421 92 I N -6.682 113.772 120.570 -0.193 0.000 2.690 92 I HA 0.403 4.718 4.170 -0.110 -0.211 0.286 92 I C -1.503 174.216 176.117 -0.663 0.000 1.313 92 I CA -0.690 60.464 61.300 -0.243 0.000 1.070 92 I CB 2.531 40.485 38.000 -0.077 0.000 1.323 92 I HN -0.160 7.918 8.210 -0.220 0.000 0.432 93 S N 6.295 121.541 115.700 -0.758 0.000 2.423 93 S HA 0.109 3.770 4.470 -1.348 0.000 0.302 93 S C 0.127 174.493 174.600 -0.390 0.000 1.143 93 S CA -1.234 56.424 58.200 -0.902 0.000 1.080 93 S CB 0.322 63.114 63.200 -0.680 0.000 1.081 93 S HN -0.222 7.798 8.310 -0.483 0.000 0.522 94 H N 5.933 124.934 119.070 -0.115 0.000 3.248 94 H HA -0.175 4.377 4.556 -0.007 0.000 0.258 94 H C -0.465 174.861 175.328 -0.002 0.000 0.923 94 H CA 1.171 57.210 56.048 -0.016 0.000 1.416 94 H CB -0.437 29.343 29.762 0.030 0.000 1.523 94 H HN 0.228 8.010 8.280 -0.830 0.000 0.528 95 R N 4.473 125.026 120.500 0.089 0.000 3.034 95 R HA 0.203 4.588 4.340 0.075 0.000 0.264 95 R C -1.485 174.846 176.300 0.052 0.000 1.030 95 R CA -0.132 56.006 56.100 0.064 0.000 0.903 95 R CB 3.036 33.359 30.300 0.039 0.000 1.414 95 R HN -0.060 8.255 8.270 0.076 0.000 0.429 96 E N 0.036 120.262 120.200 0.042 0.000 3.155 96 E HA 0.032 4.405 4.350 0.038 0.000 0.208 96 E C -0.149 176.471 176.600 0.033 0.000 1.060 96 E CA 0.525 56.947 56.400 0.036 0.000 1.522 96 E CB 0.967 30.686 29.700 0.032 0.000 1.433 96 E HN 0.557 8.942 8.360 0.040 0.000 0.709 97 E N 1.757 121.975 120.200 0.030 0.000 2.489 97 E HA -0.054 4.312 4.350 0.027 0.000 0.193 97 E C -1.137 175.480 176.600 0.028 0.000 1.057 97 E CA 0.974 57.390 56.400 0.027 0.000 0.866 97 E CB 0.130 29.845 29.700 0.024 0.000 0.916 97 E HN -0.077 8.301 8.360 0.031 0.000 0.500 98 D N -2.823 117.595 120.400 0.030 0.000 2.333 98 D HA 0.022 4.679 4.640 0.029 0.000 0.225 98 D C -1.979 174.336 176.300 0.025 0.000 1.345 98 D CA -0.502 53.515 54.000 0.028 0.000 0.971 98 D CB 1.099 41.914 40.800 0.025 0.000 1.451 98 D HN -0.410 7.894 8.370 0.032 0.085 0.561 99 R N -0.059 120.462 120.500 0.036 0.000 2.476 99 R HA 0.279 4.743 4.340 -0.008 -0.129 0.305 99 R C -0.775 175.562 176.300 0.063 0.000 0.965 99 R CA -1.044 55.077 56.100 0.035 0.000 0.867 99 R CB 1.810 32.148 30.300 0.063 0.000 1.176 99 R HN -0.238 8.061 8.270 0.047 0.000 0.447 100 E N 4.693 124.901 120.200 0.014 0.000 2.092 100 E HA 0.280 4.641 4.350 0.017 0.000 0.271 100 E C -1.539 175.153 176.600 0.153 0.000 0.919 100 E CA -1.401 55.018 56.400 0.032 0.000 0.760 100 E CB 1.100 30.792 29.700 -0.014 0.000 1.106 100 E HN 0.467 8.791 8.360 -0.060 0.000 0.408 101 F N 3.400 123.425 119.950 0.125 0.000 2.495 101 F HA 0.817 5.591 4.527 0.089 -0.194 0.327 101 F C -0.987 174.977 175.800 0.273 0.000 1.103 101 F CA -2.094 55.999 58.000 0.154 0.000 0.949 101 F CB 2.488 41.539 39.000 0.085 0.000 1.142 101 F HN 0.243 8.560 8.300 0.028 0.000 0.457 102 H N 1.117 120.192 119.070 0.009 0.000 2.966 102 H HA 0.268 4.659 4.556 -0.274 0.000 0.330 102 H C -2.638 172.620 175.328 -0.115 0.000 1.292 102 H CA -1.717 54.248 56.048 -0.138 0.000 1.127 102 H CB 2.612 32.265 29.762 -0.182 0.000 1.863 102 H HN 0.036 8.311 8.280 -0.007 0.000 0.543 103 V N 0.784 120.574 119.914 -0.207 0.000 2.969 103 V HA 0.998 4.987 4.120 -0.636 -0.251 0.304 103 V C -2.332 173.395 176.094 -0.611 0.000 1.192 103 V CA -2.347 59.559 62.300 -0.657 0.000 0.962 103 V CB 3.674 34.714 31.823 -1.305 0.000 1.045 103 V HN 0.133 8.273 8.190 -0.083 0.000 0.428 104 I N 0.162 120.361 120.570 -0.619 0.000 2.460 104 I HA 0.492 4.497 4.170 -0.275 0.000 0.298 104 I C -1.938 173.832 176.117 -0.579 0.000 0.989 104 I CA -2.451 58.607 61.300 -0.404 0.000 1.173 104 I CB 1.250 39.196 38.000 -0.091 0.000 1.338 104 I HN -0.211 7.628 8.210 -0.618 0.000 0.456 105 W N 2.797 124.084 121.300 -0.023 0.000 2.627 105 W HA 0.400 5.220 4.660 0.005 -0.157 0.339 105 W C 0.058 176.580 176.519 0.004 0.000 1.058 105 W CA -1.892 55.453 57.345 0.001 0.000 1.223 105 W CB 2.521 31.993 29.460 0.020 0.000 1.389 105 W HN -0.058 8.170 8.180 0.081 0.000 0.541 106 K N 1.995 122.557 120.400 0.270 0.000 2.397 106 K HA -0.149 4.219 4.320 0.080 0.000 0.265 106 K C -0.369 176.312 176.600 0.135 0.000 0.982 106 K CA 1.092 57.471 56.287 0.154 0.000 0.931 106 K CB 0.797 33.405 32.500 0.180 0.000 0.943 106 K HN 0.056 8.523 8.250 0.360 0.000 0.501 107 K N 0.000 120.449 120.400 0.081 0.000 2.780 107 K HA 0.000 4.362 4.320 0.070 0.000 0.191 107 K CA 0.000 56.325 56.287 0.063 0.000 0.838 107 K CB 0.000 32.532 32.500 0.054 0.000 1.064 107 K HN 0.000 8.285 8.250 0.059 0.000 0.543