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 1v6g_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLDY QRLYGTRCFS CDQFIEGEVV SALGKTYHPD CFVCAVCRLP DATA SEQUENCE FPPGDRVTFN GKECMCQKCS LPVSVSGPSS G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N 1.793 117.478 115.700 -0.025 0.000 2.532 2 S HA 0.161 4.590 4.470 -0.069 0.000 0.256 2 S C -0.857 173.713 174.600 -0.050 0.000 1.298 2 S CA -0.039 58.132 58.200 -0.049 0.000 1.166 2 S CB 0.320 63.493 63.200 -0.045 0.000 1.022 2 S HN 0.058 8.357 8.310 -0.018 0.000 0.480 3 S N 4.571 120.238 115.700 -0.055 0.000 2.750 3 S HA 0.200 4.642 4.470 -0.046 0.000 0.276 3 S C -0.090 174.478 174.600 -0.053 0.000 1.165 3 S CA 0.997 59.169 58.200 -0.047 0.000 1.047 3 S CB 0.267 63.448 63.200 -0.032 0.000 1.056 3 S HN 0.459 8.732 8.310 -0.061 0.000 0.481 4 G N 4.611 113.377 108.800 -0.057 0.000 2.309 4 G HA2 -0.231 3.700 3.960 -0.047 0.000 0.183 4 G HA3 -0.231 3.699 3.960 -0.049 0.000 0.183 4 G C -0.858 173.996 174.900 -0.078 0.000 1.063 4 G CA -0.463 44.603 45.100 -0.056 0.000 0.768 4 G HN 0.228 8.484 8.290 -0.057 0.000 0.490 5 S N 0.611 116.253 115.700 -0.097 0.000 2.416 5 S HA 0.295 4.673 4.470 -0.154 0.000 0.287 5 S C 0.150 174.695 174.600 -0.093 0.000 1.139 5 S CA -0.372 57.748 58.200 -0.133 0.000 1.058 5 S CB 0.719 63.808 63.200 -0.185 0.000 0.967 5 S HN -0.236 8.022 8.310 -0.087 0.000 0.495 6 S N 5.551 121.204 115.700 -0.078 0.000 2.348 6 S HA -0.043 4.401 4.470 -0.043 0.000 0.219 6 S C 0.465 175.041 174.600 -0.041 0.000 1.033 6 S CA 0.997 59.167 58.200 -0.049 0.000 0.974 6 S CB 0.525 63.703 63.200 -0.036 0.000 0.868 6 S HN 0.663 8.920 8.310 -0.087 0.000 0.459 7 G N 0.222 108.997 108.800 -0.042 0.000 3.211 7 G HA2 0.366 4.320 3.960 -0.010 0.000 0.262 7 G HA3 0.366 4.328 3.960 0.004 0.000 0.262 7 G C -1.901 173.003 174.900 0.007 0.000 1.352 7 G CA 0.015 45.108 45.100 -0.012 0.000 1.004 7 G HN -0.024 8.232 8.290 -0.057 0.000 0.559 8 L N 0.388 121.657 121.223 0.077 0.000 2.839 8 L HA 0.398 4.934 4.340 0.327 0.000 0.259 8 L C -0.586 176.419 176.870 0.226 0.000 1.369 8 L CA -0.238 54.732 54.840 0.216 0.000 0.845 8 L CB 1.049 43.197 42.059 0.148 0.000 1.181 8 L HN 0.105 8.368 8.230 0.056 0.000 0.529 9 D N -1.351 119.192 120.400 0.239 0.000 2.262 9 D HA -0.156 4.535 4.640 0.085 0.000 0.212 9 D C 1.478 177.884 176.300 0.178 0.000 0.964 9 D CA 1.333 55.423 54.000 0.150 0.000 0.875 9 D CB 0.031 40.888 40.800 0.095 0.000 0.996 9 D HN -0.058 8.442 8.370 0.216 0.000 0.497 10 Y N 0.828 121.117 120.300 -0.018 0.000 2.173 10 Y HA -0.481 4.064 4.550 -0.008 0.000 0.282 10 Y C 1.576 177.461 175.900 -0.025 0.000 1.192 10 Y CA 1.483 59.573 58.100 -0.017 0.000 1.176 10 Y CB -1.908 36.541 38.460 -0.019 0.000 0.969 10 Y HN -0.082 8.534 8.280 0.560 0.000 0.519 11 Q N -0.173 119.170 119.800 -0.763 0.000 2.152 11 Q HA -0.430 3.402 4.340 -0.847 0.000 0.206 11 Q C 1.868 177.716 176.000 -0.252 0.000 0.985 11 Q CA 2.842 58.250 55.803 -0.657 0.000 0.863 11 Q CB -1.214 27.221 28.738 -0.506 0.000 0.904 11 Q HN 0.077 7.963 8.270 -0.605 0.021 0.422 12 R N -2.689 117.733 120.500 -0.129 0.000 2.208 12 R HA -0.385 3.933 4.340 -0.037 0.000 0.262 12 R C 1.102 177.363 176.300 -0.065 0.000 1.166 12 R CA 1.700 57.767 56.100 -0.055 0.000 0.987 12 R CB -0.406 29.887 30.300 -0.011 0.000 0.887 12 R HN 0.051 8.132 8.270 -0.105 0.126 0.459 13 L N -4.566 116.595 121.223 -0.103 0.000 2.557 13 L HA -0.236 4.115 4.340 0.019 0.000 0.308 13 L C 1.011 177.771 176.870 -0.183 0.000 1.283 13 L CA 0.500 55.274 54.840 -0.110 0.000 0.847 13 L CB -0.536 41.391 42.059 -0.220 0.000 1.088 13 L HN -0.614 7.521 8.230 -0.117 0.025 0.537 14 Y N -2.305 117.963 120.300 -0.053 0.000 2.038 14 Y HA -0.419 4.085 4.550 -0.078 0.000 0.266 14 Y C 0.503 176.317 175.900 -0.143 0.000 1.220 14 Y CA 1.025 59.074 58.100 -0.085 0.000 1.107 14 Y CB -1.080 37.332 38.460 -0.081 0.000 0.932 14 Y HN 0.030 8.537 8.280 0.379 0.000 0.500 15 G N -0.129 108.126 108.800 -0.908 0.000 3.295 15 G HA2 -0.315 3.215 3.960 -0.717 0.000 0.627 15 G HA3 -0.315 3.340 3.960 -0.509 0.000 0.627 15 G C -1.073 173.502 174.900 -0.541 0.000 0.847 15 G CA -0.168 44.533 45.100 -0.665 0.000 0.907 15 G HN -0.323 6.613 8.290 -2.256 0.000 0.502 16 T N 5.093 119.378 114.554 -0.448 0.000 2.728 16 T HA -0.032 4.114 4.350 -0.341 0.000 0.296 16 T C -1.030 173.287 174.700 -0.639 0.000 0.940 16 T CA 0.987 62.851 62.100 -0.393 0.000 1.013 16 T CB 0.655 69.414 68.868 -0.181 0.000 0.912 16 T HN 0.039 8.056 8.240 -0.372 0.000 0.484 17 R N 7.508 127.575 120.500 -0.722 0.000 2.387 17 R HA 0.292 4.371 4.340 -0.624 -0.113 0.314 17 R C -1.205 174.723 176.300 -0.620 0.000 0.958 17 R CA -1.566 54.111 56.100 -0.706 0.000 0.846 17 R CB 2.298 32.154 30.300 -0.741 0.000 1.147 17 R HN 0.363 8.238 8.270 -0.658 0.000 0.447 18 C N 6.145 125.176 119.300 -0.447 0.000 2.634 18 C HA -0.232 4.122 4.460 -0.446 -0.162 0.418 18 C C 0.003 174.821 174.990 -0.287 0.000 1.373 18 C CA 1.036 59.831 59.018 -0.372 0.000 1.756 18 C CB -0.596 26.994 27.740 -0.249 0.000 2.589 18 C HN 0.725 8.640 8.230 -0.347 0.107 0.602 19 F N 7.325 127.096 119.950 -0.298 0.000 2.696 19 F HA 0.039 4.509 4.527 -0.095 0.000 0.296 19 F C -0.003 175.913 175.800 0.192 0.000 1.181 19 F CA 0.755 58.657 58.000 -0.162 0.000 1.411 19 F CB -0.394 38.359 39.000 -0.412 0.000 1.014 19 F HN 0.804 8.729 8.300 -0.450 0.105 0.512 20 S N -1.009 114.918 115.700 0.378 0.000 3.334 20 S HA 0.072 4.772 4.470 0.384 0.000 0.224 20 S C 0.350 175.093 174.600 0.238 0.000 0.959 20 S CA 0.509 58.934 58.200 0.376 0.000 0.815 20 S CB 0.481 63.941 63.200 0.433 0.000 0.861 20 S HN -0.309 8.017 8.310 0.237 0.126 0.596 21 C N 0.216 119.651 119.300 0.226 0.000 2.673 21 C HA 0.384 4.928 4.460 0.139 0.000 0.264 21 C C 0.304 175.374 174.990 0.133 0.000 1.304 21 C CA -0.773 58.344 59.018 0.167 0.000 1.727 21 C CB 1.068 28.909 27.740 0.167 0.000 1.932 21 C HN -0.070 8.327 8.230 0.279 0.000 0.563 22 D N 1.177 121.646 120.400 0.115 0.000 2.767 22 D HA -0.339 4.429 4.640 -0.018 -0.139 0.239 22 D C -2.064 174.295 176.300 0.099 0.000 1.103 22 D CA 1.585 55.620 54.000 0.059 0.000 0.710 22 D CB -1.051 39.790 40.800 0.068 0.000 1.084 22 D HN -0.035 8.362 8.370 0.125 0.048 0.435 23 Q N -3.221 116.665 119.800 0.143 0.000 2.372 23 Q HA 0.254 4.750 4.340 0.260 0.000 0.273 23 Q C -0.392 175.765 176.000 0.262 0.000 1.078 23 Q CA -2.237 53.713 55.803 0.246 0.000 0.806 23 Q CB 3.126 32.018 28.738 0.256 0.000 1.332 23 Q HN -0.383 7.962 8.270 0.124 0.000 0.435 24 F N 2.281 122.225 119.950 -0.011 0.000 2.602 24 F HA -0.011 4.609 4.527 -0.129 -0.170 0.385 24 F C 1.194 177.000 175.800 0.011 0.000 1.063 24 F CA 0.996 58.960 58.000 -0.059 0.000 1.233 24 F CB -0.024 38.932 39.000 -0.075 0.000 1.067 24 F HN 0.433 9.124 8.300 0.651 0.000 0.564 25 I N 4.965 125.526 120.570 -0.014 0.000 2.294 25 I HA -0.039 4.285 4.170 0.258 0.000 0.295 25 I C -0.384 175.780 176.117 0.078 0.000 1.098 25 I CA -0.254 61.043 61.300 -0.005 0.000 1.277 25 I CB -0.322 37.510 38.000 -0.281 0.000 1.434 25 I HN 0.277 8.374 8.210 -0.189 0.000 0.498 26 E N 8.255 128.548 120.200 0.155 0.000 2.319 26 E HA 0.081 4.487 4.350 0.093 0.000 0.268 26 E C 0.917 177.575 176.600 0.097 0.000 1.050 26 E CA -0.173 56.294 56.400 0.112 0.000 0.878 26 E CB 1.466 31.231 29.700 0.108 0.000 1.066 26 E HN 0.079 8.575 8.360 0.227 0.000 0.406 27 G N 5.917 114.762 108.800 0.075 0.000 5.347 27 G HA2 -0.387 3.608 3.960 0.059 0.000 0.299 27 G HA3 -0.387 3.615 3.960 0.070 0.000 0.299 27 G C -1.090 173.846 174.900 0.060 0.000 1.492 27 G CA 0.256 45.396 45.100 0.066 0.000 0.991 27 G HN 0.488 8.821 8.290 0.071 0.000 0.749 28 E N 1.343 121.583 120.200 0.066 0.000 2.340 28 E HA 0.271 4.647 4.350 0.044 0.000 0.273 28 E C -1.904 174.724 176.600 0.047 0.000 0.891 28 E CA -0.798 55.634 56.400 0.054 0.000 0.757 28 E CB 2.175 31.909 29.700 0.057 0.000 1.231 28 E HN -0.129 8.250 8.360 0.083 0.030 0.439 29 V N 1.902 121.828 119.914 0.019 0.000 2.735 29 V HA 0.175 4.285 4.120 -0.015 0.000 0.310 29 V C -1.438 174.653 176.094 -0.005 0.000 1.061 29 V CA -1.995 60.296 62.300 -0.016 0.000 0.913 29 V CB 2.109 33.893 31.823 -0.065 0.000 1.005 29 V HN 0.200 8.401 8.190 0.019 0.000 0.428 30 V N 7.464 127.377 119.914 -0.002 0.000 2.334 30 V HA 0.210 4.334 4.120 0.006 0.000 0.267 30 V C -1.088 174.964 176.094 -0.070 0.000 1.040 30 V CA -0.746 61.550 62.300 -0.008 0.000 0.866 30 V CB 0.179 32.023 31.823 0.036 0.000 1.019 30 V HN 0.030 8.218 8.190 -0.003 0.000 0.468 31 S N 7.913 123.575 115.700 -0.065 0.000 2.422 31 S HA 0.442 5.098 4.470 -0.083 -0.236 0.283 31 S C -0.723 173.816 174.600 -0.102 0.000 1.163 31 S CA -0.762 57.393 58.200 -0.075 0.000 1.054 31 S CB 0.387 63.557 63.200 -0.051 0.000 0.967 31 S HN 0.226 8.512 8.310 -0.039 0.000 0.499 32 A N 5.595 128.345 122.820 -0.116 0.000 2.398 32 A HA 0.305 4.563 4.320 -0.103 0.000 0.301 32 A C -0.989 176.591 177.584 -0.007 0.000 1.041 32 A CA -0.806 51.147 52.037 -0.141 0.000 0.711 32 A CB 2.215 20.889 19.000 -0.542 0.000 1.240 32 A HN -0.202 7.904 8.150 -0.075 0.000 0.420 33 L N -0.391 120.837 121.223 0.007 0.000 3.742 33 L HA -0.462 3.878 4.340 0.001 0.000 0.431 33 L C 0.126 176.997 176.870 0.002 0.000 1.220 33 L CA -0.404 54.449 54.840 0.021 0.000 0.863 33 L CB -1.456 40.645 42.059 0.070 0.000 1.751 33 L HN 0.829 9.058 8.230 -0.003 0.000 0.922 34 G N -5.672 103.119 108.800 -0.016 0.000 2.323 34 G HA2 -0.311 3.631 3.960 -0.029 0.000 0.292 34 G HA3 -0.311 3.630 3.960 -0.030 0.000 0.292 34 G C -0.934 173.948 174.900 -0.031 0.000 1.040 34 G CA 0.243 45.326 45.100 -0.027 0.000 0.942 34 G HN 0.318 8.590 8.290 -0.019 0.007 0.506 35 K N -2.107 118.275 120.400 -0.030 0.000 2.318 35 K HA 0.482 4.812 4.320 0.016 0.000 0.265 35 K C -2.128 174.393 176.600 -0.133 0.000 1.055 35 K CA -2.079 54.175 56.287 -0.055 0.000 0.896 35 K CB 3.947 36.377 32.500 -0.117 0.000 1.479 35 K HN -0.395 7.748 8.250 -0.024 0.093 0.449 36 T N -2.044 112.347 114.554 -0.271 0.000 2.841 36 T HA 0.469 4.813 4.350 -0.227 -0.130 0.285 36 T C -1.250 173.072 174.700 -0.630 0.000 0.991 36 T CA -1.514 60.376 62.100 -0.350 0.000 0.966 36 T CB 1.229 69.916 68.868 -0.301 0.000 0.962 36 T HN 0.172 8.340 8.240 -0.119 0.000 0.438 37 Y N 2.541 122.780 120.300 -0.101 0.000 2.615 37 Y HA 0.298 4.823 4.550 -0.042 0.000 0.341 37 Y C -0.850 175.010 175.900 -0.067 0.000 1.089 37 Y CA -1.204 56.864 58.100 -0.053 0.000 1.049 37 Y CB 4.613 43.085 38.460 0.020 0.000 1.296 37 Y HN -0.036 8.188 8.280 -0.093 0.000 0.470 38 H N 1.200 120.429 119.070 0.264 0.000 2.546 38 H HA 0.318 4.949 4.556 0.125 0.000 0.365 38 H C -0.145 175.301 175.328 0.197 0.000 1.220 38 H CA -1.253 54.900 56.048 0.174 0.000 1.386 38 H CB 0.894 30.741 29.762 0.141 0.000 1.510 38 H HN -0.151 8.368 8.280 0.398 0.000 0.591 39 P HA -0.090 4.472 4.420 0.236 0.000 0.234 39 P C -1.179 176.230 177.300 0.182 0.000 1.167 39 P CA 1.349 64.583 63.100 0.222 0.000 0.763 39 P CB 0.245 32.043 31.700 0.163 0.000 0.835 40 D N -3.807 116.700 120.400 0.179 0.000 2.479 40 D HA 0.086 4.764 4.640 0.063 0.000 0.221 40 D C 0.710 177.080 176.300 0.117 0.000 1.104 40 D CA 0.652 54.711 54.000 0.099 0.000 0.849 40 D CB 0.433 41.258 40.800 0.041 0.000 1.072 40 D HN 0.180 8.621 8.370 0.239 0.073 0.502 41 C N -1.207 118.225 119.300 0.220 0.000 2.492 41 C HA -0.030 4.520 4.460 0.150 0.000 0.279 41 C C 1.444 176.571 174.990 0.230 0.000 1.335 41 C CA 1.343 60.497 59.018 0.227 0.000 1.734 41 C CB -0.751 27.192 27.740 0.339 0.000 2.027 41 C HN 0.001 8.290 8.230 0.297 0.119 0.496 42 F N 3.647 123.662 119.950 0.108 0.000 2.869 42 F HA 0.002 4.517 4.527 -0.021 0.000 0.298 42 F C -1.631 174.287 175.800 0.197 0.000 1.235 42 F CA -1.517 56.538 58.000 0.091 0.000 1.402 42 F CB -1.443 37.633 39.000 0.127 0.000 1.142 42 F HN -0.493 8.064 8.300 0.429 0.000 0.529 43 V N -7.776 112.119 119.914 -0.032 0.000 3.177 43 V HA 0.333 4.036 4.120 -0.695 0.000 0.319 43 V C -1.262 174.635 176.094 -0.329 0.000 1.125 43 V CA -2.695 59.393 62.300 -0.353 0.000 1.029 43 V CB 2.681 34.335 31.823 -0.283 0.000 1.119 43 V HN -0.622 7.465 8.190 0.024 0.117 0.452 44 C N -0.637 118.269 119.300 -0.655 0.000 2.837 44 C HA -0.088 4.628 4.460 0.135 -0.175 0.381 44 C C 1.560 176.492 174.990 -0.097 0.000 1.298 44 C CA 1.176 60.063 59.018 -0.219 0.000 2.083 44 C CB 0.584 28.166 27.740 -0.264 0.000 2.664 44 C HN -0.240 7.353 8.230 -1.063 0.000 0.736 45 A N 3.482 126.280 122.820 -0.037 0.000 2.140 45 A HA 0.124 4.420 4.320 -0.041 0.000 0.209 45 A C -0.023 177.537 177.584 -0.040 0.000 1.181 45 A CA 1.714 53.727 52.037 -0.038 0.000 0.824 45 A CB 0.200 19.180 19.000 -0.034 0.000 0.879 45 A HN 0.289 8.436 8.150 -0.005 0.000 0.480 46 V N -2.351 117.538 119.914 -0.041 0.000 2.326 46 V HA 0.043 4.144 4.120 -0.031 0.000 0.237 46 V C 0.698 176.764 176.094 -0.047 0.000 1.044 46 V CA 2.682 64.960 62.300 -0.037 0.000 1.035 46 V CB 0.639 32.445 31.823 -0.028 0.000 0.675 46 V HN -0.601 7.567 8.190 -0.038 0.000 0.470 47 C N -5.184 114.079 119.300 -0.062 0.000 2.533 47 C HA 0.051 4.479 4.460 -0.054 0.000 0.272 47 C C -0.198 174.736 174.990 -0.094 0.000 1.371 47 C CA -1.018 57.957 59.018 -0.071 0.000 1.758 47 C CB 0.893 28.590 27.740 -0.073 0.000 1.972 47 C HN -0.349 7.843 8.230 -0.063 0.000 0.522 48 R N -2.440 117.986 120.500 -0.125 0.000 3.423 48 R HA -0.386 4.024 4.340 -0.169 -0.172 0.271 48 R C -1.185 174.999 176.300 -0.194 0.000 1.093 48 R CA 0.193 56.204 56.100 -0.147 0.000 0.730 48 R CB -3.252 26.995 30.300 -0.088 0.000 1.190 48 R HN 0.016 8.178 8.270 -0.122 0.035 0.437 49 L N -0.936 120.117 121.223 -0.283 0.000 2.322 49 L HA 0.366 4.586 4.340 -0.201 0.000 0.279 49 L C -2.001 174.576 176.870 -0.488 0.000 1.036 49 L CA -3.075 51.590 54.840 -0.291 0.000 0.807 49 L CB 1.948 43.875 42.059 -0.221 0.000 1.226 49 L HN -0.776 7.269 8.230 -0.309 0.000 0.433 50 P HA 0.038 4.258 4.420 -0.333 0.000 0.270 50 P C -1.176 175.972 177.300 -0.254 0.000 1.242 50 P CA -0.481 62.453 63.100 -0.278 0.000 0.768 50 P CB -0.120 31.529 31.700 -0.086 0.000 0.820 51 F N 4.544 124.473 119.950 -0.036 0.000 2.578 51 F HA -0.084 4.421 4.527 -0.037 0.000 0.376 51 F C -0.339 175.470 175.800 0.014 0.000 1.085 51 F CA -1.584 56.397 58.000 -0.031 0.000 1.260 51 F CB -0.910 38.047 39.000 -0.072 0.000 1.095 51 F HN -0.138 7.844 8.300 -0.529 0.000 0.573 52 P HA 0.190 4.666 4.420 0.093 0.000 0.272 52 P C -1.598 175.775 177.300 0.122 0.000 1.230 52 P CA -1.894 61.275 63.100 0.116 0.000 0.788 52 P CB 0.222 31.971 31.700 0.082 0.000 0.949 53 P HA -0.012 4.468 4.420 0.100 0.000 0.239 53 P C -0.795 176.544 177.300 0.065 0.000 1.184 53 P CA 0.584 63.734 63.100 0.084 0.000 0.760 53 P CB 0.525 32.266 31.700 0.068 0.000 0.884 54 G N -1.036 107.801 108.800 0.062 0.000 2.535 54 G HA2 -0.062 3.923 3.960 0.041 0.000 0.200 54 G HA3 -0.062 3.923 3.960 0.041 0.000 0.200 54 G C -0.455 174.473 174.900 0.045 0.000 1.388 54 G CA -0.017 45.111 45.100 0.047 0.000 0.720 54 G HN -0.390 7.827 8.290 0.071 0.116 0.598 55 D N -0.331 120.100 120.400 0.051 0.000 2.505 55 D HA -0.196 4.466 4.640 0.036 0.000 0.229 55 D C 0.241 176.565 176.300 0.040 0.000 1.215 55 D CA 1.220 55.249 54.000 0.049 0.000 0.880 55 D CB 0.570 41.409 40.800 0.066 0.000 1.228 55 D HN -0.178 8.225 8.370 0.054 0.000 0.497 56 R N 1.102 121.615 120.500 0.022 0.000 2.546 56 R HA 0.025 4.359 4.340 -0.011 0.000 0.266 56 R C -1.124 175.149 176.300 -0.045 0.000 1.086 56 R CA 0.056 56.152 56.100 -0.008 0.000 1.160 56 R CB 1.413 31.709 30.300 -0.007 0.000 1.138 56 R HN 0.215 8.499 8.270 0.024 0.000 0.567 57 V N 0.592 120.436 119.914 -0.115 0.000 2.577 57 V HA 0.201 4.175 4.120 -0.244 0.000 0.303 57 V C -0.381 175.616 176.094 -0.161 0.000 1.042 57 V CA -0.968 61.174 62.300 -0.263 0.000 0.872 57 V CB 2.027 33.504 31.823 -0.575 0.000 0.998 57 V HN 0.107 8.246 8.190 -0.085 0.000 0.423 58 T N 7.536 122.014 114.554 -0.126 0.000 2.897 58 T HA 0.167 4.517 4.350 0.000 0.000 0.294 58 T C -1.358 173.329 174.700 -0.021 0.000 1.004 58 T CA 0.202 62.279 62.100 -0.038 0.000 1.106 58 T CB 0.918 69.775 68.868 -0.019 0.000 0.949 58 T HN -0.121 8.038 8.240 -0.134 0.000 0.520 59 F N 7.431 127.325 119.950 -0.093 0.000 2.361 59 F HA 0.205 4.671 4.527 -0.102 0.000 0.364 59 F C -1.363 174.407 175.800 -0.049 0.000 1.120 59 F CA -0.940 57.014 58.000 -0.078 0.000 1.102 59 F CB 1.329 40.295 39.000 -0.057 0.000 1.183 59 F HN 0.303 8.710 8.300 0.178 0.000 0.476 60 N N 8.819 127.179 118.700 -0.566 0.000 2.696 60 N HA 0.122 4.723 4.740 -0.231 0.000 0.246 60 N C -0.399 174.770 175.510 -0.568 0.000 1.057 60 N CA -0.889 51.920 53.050 -0.402 0.000 0.867 60 N CB 1.193 39.559 38.487 -0.202 0.000 1.141 60 N HN -0.188 7.821 8.380 -0.618 0.000 0.517 61 G N 4.707 113.166 108.800 -0.569 0.000 2.686 61 G HA2 -0.442 3.438 3.960 -0.133 0.000 0.329 61 G HA3 -0.442 3.390 3.960 -0.212 0.000 0.329 61 G C 0.341 174.942 174.900 -0.500 0.000 1.187 61 G CA 1.723 46.609 45.100 -0.357 0.000 0.965 61 G HN 0.370 8.419 8.290 -0.401 0.000 0.549 62 K N 3.540 123.766 120.400 -0.289 0.000 2.190 62 K HA 0.010 4.250 4.320 -0.133 0.000 0.202 62 K C 0.539 177.006 176.600 -0.221 0.000 1.045 62 K CA 0.537 56.714 56.287 -0.184 0.000 0.976 62 K CB 0.698 33.160 32.500 -0.065 0.000 0.849 62 K HN 0.102 8.222 8.250 -0.217 0.000 0.468 63 E N 0.051 120.124 120.200 -0.212 0.000 2.277 63 E HA 0.032 4.300 4.350 -0.136 0.000 0.274 63 E C -1.368 175.091 176.600 -0.235 0.000 1.022 63 E CA -0.764 55.534 56.400 -0.169 0.000 0.853 63 E CB 0.960 30.600 29.700 -0.100 0.000 1.086 63 E HN -0.249 7.995 8.360 -0.195 0.000 0.397 64 C N 0.203 119.399 119.300 -0.173 0.000 2.470 64 C HA 0.211 4.589 4.460 -0.229 -0.055 0.341 64 C C -0.882 174.111 174.990 0.005 0.000 1.190 64 C CA -1.026 57.887 59.018 -0.175 0.000 1.904 64 C CB 3.188 30.734 27.740 -0.323 0.000 2.354 64 C HN 0.427 8.582 8.230 -0.126 0.000 0.509 65 M N 0.494 120.099 119.600 0.008 0.000 2.662 65 M HA 0.419 4.995 4.480 0.159 0.000 0.310 65 M C -1.416 175.024 176.300 0.234 0.000 1.204 65 M CA -1.298 54.072 55.300 0.116 0.000 0.891 65 M CB 5.018 37.634 32.600 0.027 0.000 1.732 65 M HN -0.120 8.125 8.290 -0.075 0.000 0.467 66 C N -1.125 118.344 119.300 0.282 0.000 2.398 66 C HA 0.369 5.088 4.460 0.431 0.000 0.364 66 C C 0.984 176.044 174.990 0.117 0.000 1.219 66 C CA -1.887 57.305 59.018 0.289 0.000 2.312 66 C CB 2.621 30.459 27.740 0.164 0.000 2.428 66 C HN 0.275 8.606 8.230 0.168 0.000 0.564 67 Q N 4.512 124.369 119.800 0.095 0.000 2.118 67 Q HA -0.542 3.820 4.340 0.036 0.000 0.211 67 Q C 1.736 177.757 176.000 0.035 0.000 0.998 67 Q CA 4.300 60.132 55.803 0.049 0.000 0.872 67 Q CB 0.004 28.768 28.738 0.043 0.000 0.925 67 Q HN 0.767 9.113 8.270 0.127 0.000 0.414 68 K N -2.106 118.314 120.400 0.033 0.000 2.015 68 K HA -0.277 4.051 4.320 0.013 0.000 0.216 68 K C 1.704 178.311 176.600 0.011 0.000 1.052 68 K CA 2.877 59.173 56.287 0.016 0.000 0.937 68 K CB -0.624 31.880 32.500 0.007 0.000 0.719 68 K HN 0.154 8.431 8.250 0.044 0.000 0.446 69 C N -2.113 117.195 119.300 0.014 0.000 2.473 69 C HA -0.177 4.282 4.460 -0.000 0.000 0.279 69 C C 1.739 176.734 174.990 0.008 0.000 1.250 69 C CA 2.408 61.430 59.018 0.007 0.000 1.713 69 C CB -0.986 26.757 27.740 0.005 0.000 2.066 69 C HN -0.458 7.784 8.230 0.021 0.000 0.474 70 S N -1.213 114.497 115.700 0.016 0.000 2.389 70 S HA -0.277 4.195 4.470 0.004 0.000 0.231 70 S C 0.755 175.359 174.600 0.007 0.000 1.052 70 S CA 2.664 60.870 58.200 0.010 0.000 1.053 70 S CB 0.229 63.437 63.200 0.013 0.000 0.886 70 S HN 0.015 8.243 8.310 0.028 0.100 0.456 71 L N 0.520 121.749 121.223 0.009 0.000 2.439 71 L HA 0.174 4.517 4.340 0.006 0.000 0.261 71 L C -2.080 174.792 176.870 0.004 0.000 1.153 71 L CA -1.923 52.921 54.840 0.007 0.000 0.808 71 L CB -0.625 41.439 42.059 0.008 0.000 1.126 71 L HN -0.128 7.996 8.230 0.013 0.114 0.460 72 P HA 0.043 4.463 4.420 -0.000 0.000 0.271 72 P C -1.522 175.778 177.300 0.001 0.000 1.216 72 P CA -0.543 62.557 63.100 0.001 0.000 0.771 72 P CB 0.373 32.073 31.700 0.001 0.000 0.864 73 V N 2.048 121.961 119.914 -0.001 0.000 2.604 73 V HA 0.133 4.253 4.120 -0.001 0.000 0.305 73 V C -0.174 175.918 176.094 -0.002 0.000 1.043 73 V CA -2.439 59.860 62.300 -0.002 0.000 0.888 73 V CB 2.579 34.401 31.823 -0.003 0.000 0.995 73 V HN -0.055 8.134 8.190 -0.002 0.000 0.429 74 S N 4.433 120.132 115.700 -0.002 0.000 2.387 74 S HA -0.105 4.364 4.470 -0.002 0.000 0.230 74 S C -0.267 174.332 174.600 -0.003 0.000 1.035 74 S CA 2.057 60.256 58.200 -0.002 0.000 1.014 74 S CB 0.204 63.402 63.200 -0.002 0.000 0.836 74 S HN 0.286 8.595 8.310 -0.002 0.000 0.466 75 V N -1.784 118.127 119.914 -0.004 0.000 2.350 75 V HA 0.224 4.341 4.120 -0.004 0.000 0.285 75 V C -1.627 174.464 176.094 -0.006 0.000 1.014 75 V CA -0.968 61.329 62.300 -0.005 0.000 0.831 75 V CB -0.074 31.746 31.823 -0.005 0.000 1.000 75 V HN -0.596 7.576 8.190 -0.004 0.016 0.433 76 S N 6.945 122.642 115.700 -0.006 0.000 2.632 76 S HA 0.289 4.754 4.470 -0.008 0.000 0.289 76 S C -0.425 174.170 174.600 -0.007 0.000 1.115 76 S CA -0.605 57.591 58.200 -0.007 0.000 0.889 76 S CB 1.523 64.719 63.200 -0.006 0.000 1.116 76 S HN 0.169 8.476 8.310 -0.005 0.000 0.486 77 G N 0.436 109.231 108.800 -0.008 0.000 2.327 77 G HA2 0.072 4.027 3.960 -0.007 0.000 0.291 77 G HA3 0.072 4.027 3.960 -0.008 0.000 0.291 77 G C -3.034 171.860 174.900 -0.009 0.000 1.290 77 G CA -0.148 44.947 45.100 -0.008 0.000 0.857 77 G HN -0.023 8.262 8.290 -0.009 0.000 0.520 78 P HA 0.329 4.742 4.420 -0.010 0.000 0.271 78 P C -0.840 176.453 177.300 -0.011 0.000 1.216 78 P CA -0.123 62.971 63.100 -0.010 0.000 0.771 78 P CB 0.626 32.321 31.700 -0.008 0.000 0.864 79 S N 1.726 117.418 115.700 -0.013 0.000 2.672 79 S HA 0.200 4.661 4.470 -0.015 0.000 0.276 79 S C -0.177 174.415 174.600 -0.014 0.000 1.207 79 S CA -0.549 57.642 58.200 -0.015 0.000 1.002 79 S CB 1.069 64.258 63.200 -0.019 0.000 0.998 79 S HN -0.169 8.133 8.310 -0.013 0.000 0.542 80 S N 1.291 116.982 115.700 -0.015 0.000 2.580 80 S HA -0.004 4.459 4.470 -0.011 0.000 0.261 80 S C 0.383 174.975 174.600 -0.013 0.000 1.366 80 S CA -0.031 58.161 58.200 -0.013 0.000 0.996 80 S CB 0.600 63.792 63.200 -0.014 0.000 0.902 80 S HN -0.092 8.208 8.310 -0.016 0.000 0.566 81 G N 0.000 108.794 108.800 -0.010 0.000 0.000 81 G HA2 0.000 nan 3.960 nan 0.000 0.000 81 G HA3 0.000 3.956 3.960 -0.007 0.000 0.000 81 G CA 0.000 45.095 45.100 -0.009 0.000 0.000 81 G HN 0.000 8.284 8.290 -0.010 0.000 0.000