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 1rge_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDY YTGDHYATFS LIDQTc 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 D HA 0.000 4.649 4.640 0.015 0.000 0.175 1 D C 0.000 176.337 176.300 0.062 0.000 2.045 1 D CA 0.000 54.020 54.000 0.033 0.000 0.868 1 D CB 0.000 40.825 40.800 0.042 0.000 0.688 2 V N 0.723 120.678 119.914 0.068 0.000 2.498 2 V HA -0.019 4.197 4.120 0.161 0.000 0.279 2 V C 0.881 177.055 176.094 0.133 0.000 1.048 2 V CA -0.089 62.290 62.300 0.131 0.000 0.967 2 V CB 1.148 33.075 31.823 0.174 0.000 0.988 2 V HN 0.252 8.476 8.190 0.056 0.000 0.473 3 S N 10.081 125.872 115.700 0.151 0.000 3.940 3 S HA 0.123 4.649 4.470 0.094 0.000 0.210 3 S C -0.616 174.056 174.600 0.120 0.000 1.419 3 S CA -0.787 57.482 58.200 0.116 0.000 0.912 3 S CB -1.825 61.437 63.200 0.104 0.000 1.489 3 S HN 0.438 8.859 8.310 0.186 0.000 0.469 4 G N 2.012 110.879 108.800 0.112 0.000 2.782 4 G HA2 -0.417 3.593 3.960 0.083 0.000 0.228 4 G HA3 -0.417 3.590 3.960 0.078 0.000 0.228 4 G C -2.494 172.467 174.900 0.103 0.000 1.372 4 G CA -0.544 44.611 45.100 0.092 0.000 0.862 4 G HN -0.814 7.471 8.290 0.114 0.073 0.547 5 T N 1.077 115.675 114.554 0.072 0.000 2.823 5 T HA 0.641 5.217 4.350 0.069 -0.185 0.279 5 T C 0.221 174.946 174.700 0.043 0.000 0.998 5 T CA -1.018 61.116 62.100 0.057 0.000 0.994 5 T CB 1.100 69.990 68.868 0.037 0.000 0.960 5 T HN -0.108 8.168 8.240 0.061 0.000 0.448 6 V N 7.641 127.576 119.914 0.035 0.000 2.656 6 V HA 0.391 4.518 4.120 0.010 0.000 0.307 6 V C -0.516 175.572 176.094 -0.010 0.000 1.051 6 V CA -1.529 60.778 62.300 0.012 0.000 0.893 6 V CB 3.902 35.731 31.823 0.010 0.000 0.999 6 V HN 0.717 8.930 8.190 0.039 0.000 0.426 7 c N 4.587 123.176 118.600 -0.018 0.000 2.662 7 c HA 0.114 4.813 4.570 -0.023 -0.143 0.420 7 c C 1.792 175.854 174.090 -0.047 0.000 1.314 7 c CA 0.958 57.271 56.329 -0.027 0.000 1.963 7 c CB -0.912 41.584 42.510 -0.023 0.000 2.686 7 c HN 0.596 8.818 8.230 -0.015 0.000 0.609 8 L N 5.787 126.983 121.223 -0.045 0.000 2.043 8 L HA -0.231 4.064 4.340 -0.075 0.000 0.212 8 L C 1.446 178.276 176.870 -0.065 0.000 1.075 8 L CA 3.296 58.101 54.840 -0.059 0.000 0.752 8 L CB 0.087 42.120 42.059 -0.042 0.000 0.891 8 L HN 0.341 8.550 8.230 -0.036 0.000 0.432 9 S N -1.748 113.923 115.700 -0.048 0.000 2.469 9 S HA -0.229 4.215 4.470 -0.043 0.000 0.238 9 S C 1.132 175.701 174.600 -0.051 0.000 0.998 9 S CA 2.283 60.457 58.200 -0.043 0.000 0.957 9 S CB -0.082 63.100 63.200 -0.030 0.000 0.764 9 S HN -0.488 7.783 8.310 -0.040 0.014 0.514 10 A N 0.241 123.025 122.820 -0.061 0.000 2.195 10 A HA 0.077 4.367 4.320 -0.052 0.000 0.210 10 A C -0.179 177.345 177.584 -0.101 0.000 1.165 10 A CA 0.274 52.273 52.037 -0.064 0.000 0.806 10 A CB 0.533 19.505 19.000 -0.047 0.000 0.847 10 A HN -0.375 7.569 8.150 -0.061 0.170 0.482 11 L N -0.431 120.702 121.223 -0.149 0.000 2.439 11 L HA 0.288 4.453 4.340 -0.291 0.000 0.259 11 L C -2.180 174.581 176.870 -0.181 0.000 1.129 11 L CA -2.666 52.020 54.840 -0.257 0.000 0.803 11 L CB -0.316 41.509 42.059 -0.389 0.000 1.161 11 L HN -0.747 7.241 8.230 -0.132 0.163 0.462 12 P HA 0.165 4.551 4.420 -0.058 0.000 0.268 12 P C -1.258 176.007 177.300 -0.059 0.000 1.208 12 P CA -0.955 62.097 63.100 -0.080 0.000 0.777 12 P CB -0.465 31.217 31.700 -0.030 0.000 0.875 13 P HA -0.217 4.188 4.420 -0.024 0.000 0.219 13 P C 1.214 178.516 177.300 0.004 0.000 1.146 13 P CA 2.067 65.158 63.100 -0.015 0.000 0.808 13 P CB 0.219 31.916 31.700 -0.006 0.000 0.779 14 E N -2.442 117.772 120.200 0.024 0.000 2.204 14 E HA -0.277 4.286 4.350 0.052 -0.182 0.195 14 E C 1.653 178.293 176.600 0.068 0.000 0.990 14 E CA 3.129 59.562 56.400 0.055 0.000 0.821 14 E CB -1.453 28.294 29.700 0.078 0.000 0.750 14 E HN 0.227 8.565 8.360 0.021 0.035 0.477 15 A N -1.319 121.527 122.820 0.044 0.000 1.930 15 A HA -0.171 4.220 4.320 0.118 0.000 0.217 15 A C 1.849 179.452 177.584 0.032 0.000 1.175 15 A CA 3.225 55.295 52.037 0.054 0.000 0.627 15 A CB -0.894 18.081 19.000 -0.041 0.000 0.815 15 A HN -0.236 7.893 8.150 0.012 0.029 0.443 16 T N 0.977 115.534 114.554 0.005 0.000 2.746 16 T HA -0.378 3.969 4.350 -0.004 0.000 0.267 16 T C 1.961 176.670 174.700 0.014 0.000 1.039 16 T CA 4.786 66.886 62.100 0.000 0.000 1.142 16 T CB -0.557 68.304 68.868 -0.011 0.000 0.866 16 T HN -0.602 7.634 8.240 -0.007 0.000 0.444 17 D N 1.534 121.950 120.400 0.027 0.000 2.104 17 D HA -0.241 4.410 4.640 0.019 0.000 0.194 17 D C 2.236 178.569 176.300 0.054 0.000 0.994 17 D CA 3.623 57.644 54.000 0.035 0.000 0.830 17 D CB -0.611 40.218 40.800 0.047 0.000 0.959 17 D HN -0.650 7.737 8.370 0.027 0.000 0.452 18 T N 3.212 117.817 114.554 0.087 0.000 2.746 18 T HA -0.288 4.162 4.350 0.166 0.000 0.267 18 T C 1.749 176.485 174.700 0.060 0.000 1.039 18 T CA 5.116 67.290 62.100 0.122 0.000 1.142 18 T CB -0.089 68.873 68.868 0.158 0.000 0.866 18 T HN -0.447 7.846 8.240 0.087 0.000 0.444 19 L N 0.348 121.586 121.223 0.025 0.000 2.079 19 L HA -0.498 3.816 4.340 -0.043 0.000 0.210 19 L C 1.801 178.656 176.870 -0.025 0.000 1.081 19 L CA 3.625 58.456 54.840 -0.016 0.000 0.752 19 L CB -0.624 41.427 42.059 -0.013 0.000 0.896 19 L HN -0.241 8.011 8.230 0.037 0.000 0.433 20 N N -0.481 118.210 118.700 -0.015 0.000 2.188 20 N HA -0.257 4.462 4.740 -0.035 0.000 0.184 20 N C 2.635 178.114 175.510 -0.051 0.000 1.018 20 N CA 2.955 55.987 53.050 -0.031 0.000 0.858 20 N CB -0.314 38.158 38.487 -0.025 0.000 0.989 20 N HN -0.457 7.921 8.380 -0.003 0.000 0.426 21 L N 0.184 121.382 121.223 -0.041 0.000 2.056 21 L HA -0.255 3.967 4.340 -0.195 0.000 0.207 21 L C 2.332 179.147 176.870 -0.093 0.000 1.078 21 L CA 3.029 57.794 54.840 -0.125 0.000 0.749 21 L CB -0.135 41.866 42.059 -0.097 0.000 0.901 21 L HN -0.442 7.785 8.230 -0.005 0.000 0.433 22 I N -1.303 119.281 120.570 0.023 0.000 2.226 22 I HA -0.540 3.711 4.170 0.135 0.000 0.245 22 I C 2.268 178.362 176.117 -0.039 0.000 1.100 22 I CA 3.997 65.279 61.300 -0.029 0.000 1.374 22 I CB -0.468 37.362 38.000 -0.284 0.000 1.057 22 I HN -0.132 8.087 8.210 0.015 0.000 0.413 23 A N -0.520 122.267 122.820 -0.055 0.000 2.015 23 A HA -0.220 4.073 4.320 -0.045 0.000 0.219 23 A C 0.911 178.465 177.584 -0.050 0.000 1.163 23 A CA 2.541 54.549 52.037 -0.049 0.000 0.646 23 A CB -0.347 18.626 19.000 -0.046 0.000 0.806 23 A HN -0.310 7.794 8.150 -0.057 0.011 0.448 24 S N -3.685 111.970 115.700 -0.075 0.000 2.575 24 S HA 0.002 4.433 4.470 -0.065 0.000 0.215 24 S C -0.188 174.354 174.600 -0.097 0.000 0.966 24 S CA -0.111 58.036 58.200 -0.087 0.000 0.911 24 S CB 1.203 64.337 63.200 -0.111 0.000 0.780 24 S HN -0.564 7.569 8.310 -0.089 0.123 0.514 25 D N 0.760 121.118 120.400 -0.071 0.000 2.746 25 D HA -0.361 4.355 4.640 0.128 0.000 0.236 25 D C -0.876 175.307 176.300 -0.195 0.000 1.129 25 D CA 1.506 55.501 54.000 -0.008 0.000 0.691 25 D CB -1.284 39.534 40.800 0.030 0.000 1.077 25 D HN -0.481 7.683 8.370 -0.046 0.178 0.432 26 G N -1.887 106.514 108.800 -0.665 0.000 2.587 26 G HA2 -0.302 2.572 3.960 -1.810 0.000 0.212 26 G HA3 -0.302 3.081 3.960 -0.962 0.000 0.212 26 G C -3.090 171.527 174.900 -0.472 0.000 1.327 26 G CA -0.555 43.901 45.100 -1.073 0.000 0.898 26 G HN -0.101 7.816 8.290 -0.590 0.019 0.551 27 P HA 0.059 4.324 4.420 -0.258 0.000 0.274 27 P C -1.312 175.741 177.300 -0.411 0.000 1.231 27 P CA -0.320 62.600 63.100 -0.300 0.000 0.790 27 P CB 0.587 32.218 31.700 -0.115 0.000 0.951 28 F N -0.534 119.456 119.950 0.067 0.000 2.425 28 F HA 0.270 4.857 4.527 0.099 0.000 0.331 28 F C -0.156 175.681 175.800 0.062 0.000 1.085 28 F CA -3.153 54.907 58.000 0.100 0.000 1.028 28 F CB 0.277 39.379 39.000 0.170 0.000 1.177 28 F HN -0.132 8.220 8.300 0.085 0.000 0.487 29 P HA -0.100 4.303 4.420 -0.029 0.000 0.227 29 P C -1.521 175.701 177.300 -0.130 0.000 1.161 29 P CA 0.894 63.999 63.100 0.007 0.000 0.788 29 P CB 0.529 32.211 31.700 -0.032 0.000 0.822 30 Y N -0.991 119.404 120.300 0.159 0.000 2.468 30 Y HA 0.123 4.728 4.550 0.090 0.000 0.342 30 Y C 1.453 177.411 175.900 0.097 0.000 1.021 30 Y CA -1.229 56.935 58.100 0.107 0.000 1.079 30 Y CB 2.255 40.765 38.460 0.083 0.000 1.226 30 Y HN -0.778 7.926 8.280 0.374 -0.200 0.460 31 S N 3.194 119.037 115.700 0.238 0.000 2.447 31 S HA -0.235 4.319 4.470 0.140 0.000 0.233 31 S C 0.611 175.275 174.600 0.108 0.000 1.006 31 S CA 2.642 60.932 58.200 0.149 0.000 0.957 31 S CB -0.232 63.037 63.200 0.115 0.000 0.773 31 S HN 0.559 9.022 8.310 0.255 0.000 0.507 32 Q N 0.020 119.888 119.800 0.114 0.000 2.435 32 Q HA 0.012 4.366 4.340 0.022 0.000 0.207 32 Q C -0.761 175.199 176.000 -0.067 0.000 0.956 32 Q CA 0.693 56.513 55.803 0.029 0.000 0.917 32 Q CB -0.192 28.561 28.738 0.025 0.000 0.997 32 Q HN -0.096 8.246 8.270 0.178 0.035 0.497 33 D N -0.418 119.943 120.400 -0.065 0.000 2.417 33 D HA -0.297 4.244 4.640 -0.369 -0.123 0.250 33 D C 1.054 177.026 176.300 -0.546 0.000 1.166 33 D CA 1.426 55.236 54.000 -0.317 0.000 0.881 33 D CB -0.599 40.078 40.800 -0.205 0.000 1.164 33 D HN -0.821 7.414 8.370 0.052 0.167 0.467 34 G N 4.909 113.146 108.800 -0.938 0.000 2.194 34 G HA2 -0.322 2.980 3.960 -1.097 0.000 0.236 34 G HA3 -0.322 3.366 3.960 -0.453 0.000 0.236 34 G C -0.148 174.599 174.900 -0.254 0.000 0.987 34 G CA -0.181 44.491 45.100 -0.713 0.000 0.635 34 G HN 0.614 8.172 8.290 -1.220 0.000 0.520 35 V N -1.924 117.877 119.914 -0.189 0.000 3.237 35 V HA 0.075 4.203 4.120 0.012 0.000 0.305 35 V C 0.034 176.118 176.094 -0.017 0.000 1.096 35 V CA -0.650 61.627 62.300 -0.039 0.000 1.130 35 V CB 0.478 32.281 31.823 -0.033 0.000 1.048 35 V HN -0.711 7.271 8.190 -0.250 0.058 0.484 36 V N 1.643 121.515 119.914 -0.070 0.000 2.655 36 V HA -0.177 3.770 4.120 -0.525 -0.143 0.300 36 V C -0.086 175.932 176.094 -0.127 0.000 1.044 36 V CA 1.494 63.619 62.300 -0.291 0.000 1.095 36 V CB -0.393 31.156 31.823 -0.457 0.000 0.952 36 V HN 0.074 8.239 8.190 -0.041 0.000 0.485 37 F N 8.433 128.226 119.950 -0.261 0.000 2.405 37 F HA 0.160 4.545 4.527 -0.238 0.000 0.355 37 F C -0.464 175.239 175.800 -0.163 0.000 1.121 37 F CA -1.063 56.804 58.000 -0.221 0.000 1.112 37 F CB 2.151 41.019 39.000 -0.220 0.000 1.126 37 F HN -0.175 7.975 8.300 -0.061 0.114 0.481 38 Q N 6.007 125.339 119.800 -0.780 0.000 2.297 38 Q HA -0.243 3.965 4.340 -0.219 0.000 0.204 38 Q C -0.407 175.258 176.000 -0.559 0.000 0.962 38 Q CA 1.404 56.920 55.803 -0.477 0.000 0.879 38 Q CB 0.404 28.957 28.738 -0.307 0.000 0.947 38 Q HN 0.308 8.049 8.270 -0.882 0.000 0.462 39 N N -2.379 115.602 118.700 -1.199 0.000 2.740 39 N HA -0.289 3.983 4.740 -0.779 0.000 0.248 39 N C 0.620 175.903 175.510 -0.379 0.000 1.062 39 N CA 0.472 53.113 53.050 -0.682 0.000 0.704 39 N CB -0.870 37.430 38.487 -0.312 0.000 0.968 39 N HN 0.059 7.015 8.380 -2.295 0.047 0.547 40 R N -1.132 119.124 120.500 -0.407 0.000 2.096 40 R HA -0.261 3.972 4.340 -0.179 0.000 0.235 40 R C 0.361 176.584 176.300 -0.128 0.000 1.127 40 R CA 2.625 58.596 56.100 -0.215 0.000 0.968 40 R CB -0.128 30.055 30.300 -0.194 0.000 0.861 40 R HN 0.092 8.009 8.270 -0.588 0.000 0.440 41 E N -3.601 116.538 120.200 -0.103 0.000 2.502 41 E HA -0.014 4.318 4.350 -0.029 0.000 0.194 41 E C -1.097 175.487 176.600 -0.027 0.000 1.062 41 E CA -0.329 56.053 56.400 -0.030 0.000 0.867 41 E CB -0.806 28.913 29.700 0.031 0.000 0.888 41 E HN -0.131 8.120 8.360 -0.136 0.027 0.510 42 S N -2.266 113.396 115.700 -0.064 0.000 3.635 42 S HA -0.258 4.162 4.470 -0.083 0.000 0.328 42 S C -0.027 174.543 174.600 -0.049 0.000 1.135 42 S CA 1.045 59.209 58.200 -0.061 0.000 0.942 42 S CB -1.752 61.424 63.200 -0.041 0.000 0.930 42 S HN -0.403 7.668 8.310 -0.098 0.180 0.512 43 V N -2.324 117.568 119.914 -0.036 0.000 2.488 43 V HA -0.240 3.889 4.120 0.015 0.000 0.246 43 V C 0.217 176.215 176.094 -0.159 0.000 1.046 43 V CA 1.800 64.095 62.300 -0.009 0.000 1.053 43 V CB 0.327 32.261 31.823 0.184 0.000 0.679 43 V HN -0.121 8.088 8.190 -0.025 -0.034 0.458 44 L N -2.781 118.239 121.223 -0.337 0.000 2.431 44 L HA 0.307 4.362 4.340 -0.476 0.000 0.260 44 L C -2.248 174.498 176.870 -0.206 0.000 1.098 44 L CA -2.517 52.038 54.840 -0.476 0.000 0.800 44 L CB -0.619 40.868 42.059 -0.953 0.000 1.210 44 L HN -0.809 7.491 8.230 -0.322 -0.263 0.465 45 P HA -0.002 4.398 4.420 -0.034 0.000 0.268 45 P C -0.687 176.617 177.300 0.007 0.000 1.205 45 P CA -0.005 63.084 63.100 -0.019 0.000 0.771 45 P CB 0.382 32.092 31.700 0.016 0.000 0.858 46 T N 4.841 119.374 114.554 -0.035 0.000 2.867 46 T HA -0.150 4.190 4.350 -0.018 0.000 0.297 46 T C -0.815 173.809 174.700 -0.128 0.000 0.989 46 T CA 2.254 64.326 62.100 -0.047 0.000 1.159 46 T CB -0.446 68.393 68.868 -0.049 0.000 0.928 46 T HN 0.197 8.414 8.240 -0.039 0.000 0.538 47 Q N 3.600 123.313 119.800 -0.144 0.000 2.626 47 Q HA 0.243 4.387 4.340 -0.326 0.000 0.300 47 Q C -1.045 174.868 176.000 -0.145 0.000 0.988 47 Q CA -1.583 54.020 55.803 -0.333 0.000 0.761 47 Q CB 2.746 30.918 28.738 -0.943 0.000 1.494 47 Q HN -0.047 8.193 8.270 -0.049 0.000 0.439 48 S N 0.824 116.461 115.700 -0.105 0.000 2.573 48 S HA -0.114 4.371 4.470 0.025 0.000 0.277 48 S C -0.232 174.407 174.600 0.066 0.000 1.346 48 S CA 0.437 58.645 58.200 0.014 0.000 1.034 48 S CB 0.536 63.763 63.200 0.045 0.000 0.879 48 S HN 0.068 8.287 8.310 -0.151 0.000 0.528 49 Y N 2.648 122.937 120.300 -0.019 0.000 2.632 49 Y HA -0.237 4.295 4.550 -0.030 0.000 0.329 49 Y C 0.735 176.625 175.900 -0.016 0.000 1.174 49 Y CA 2.049 60.135 58.100 -0.025 0.000 1.469 49 Y CB 0.157 38.596 38.460 -0.035 0.000 1.242 49 Y HN 0.091 8.500 8.280 0.216 0.000 0.540 50 G N 6.686 115.100 108.800 -0.643 0.000 2.176 50 G HA2 -0.397 3.100 3.960 -0.773 0.000 0.232 50 G HA3 -0.397 3.310 3.960 -0.422 0.000 0.232 50 G C -1.069 173.672 174.900 -0.266 0.000 0.986 50 G CA -0.318 44.452 45.100 -0.550 0.000 0.643 50 G HN 0.286 8.184 8.290 -0.654 0.000 0.522 51 Y N 0.476 120.589 120.300 -0.311 0.000 2.242 51 Y HA -0.298 4.131 4.550 -0.202 0.000 0.291 51 Y C -1.044 174.653 175.900 -0.339 0.000 1.137 51 Y CA 3.434 61.335 58.100 -0.331 0.000 1.181 51 Y CB 1.517 39.676 38.460 -0.501 0.000 0.989 51 Y HN -0.841 7.343 8.280 -0.054 0.064 0.527 52 Y N -6.019 114.287 120.300 0.009 0.000 2.387 52 Y HA 0.879 5.762 4.550 0.122 -0.259 0.336 52 Y C -0.147 175.579 175.900 -0.289 0.000 1.067 52 Y CA -1.930 56.190 58.100 0.033 0.000 1.114 52 Y CB 2.009 40.596 38.460 0.212 0.000 1.208 52 Y HN -0.493 7.739 8.280 -0.041 0.023 0.458 53 H N 1.087 120.294 119.070 0.228 0.000 2.821 53 H HA 0.598 5.302 4.556 0.019 -0.137 0.373 53 H C -1.163 174.167 175.328 0.003 0.000 1.165 53 H CA -1.382 54.699 56.048 0.054 0.000 1.154 53 H CB 4.539 34.291 29.762 -0.016 0.000 1.765 53 H HN 0.295 8.814 8.280 0.398 0.000 0.549 54 E N -0.733 119.394 120.200 -0.121 0.000 2.195 54 E HA 0.805 5.315 4.350 0.003 -0.158 0.271 54 E C -1.582 174.683 176.600 -0.558 0.000 0.923 54 E CA -1.923 54.385 56.400 -0.154 0.000 0.790 54 E CB 2.846 32.537 29.700 -0.014 0.000 1.155 54 E HN 0.330 8.595 8.360 -0.157 0.000 0.402 55 Y N -0.021 120.280 120.300 0.001 0.000 2.457 55 Y HA 0.235 4.846 4.550 -0.092 -0.116 0.343 55 Y C -0.271 175.635 175.900 0.010 0.000 0.994 55 Y CA -1.520 56.557 58.100 -0.037 0.000 1.031 55 Y CB 3.953 42.391 38.460 -0.036 0.000 1.246 55 Y HN 0.534 8.901 8.280 0.143 0.000 0.449 56 T N 5.607 120.252 114.554 0.152 0.000 2.901 56 T HA -0.022 4.335 4.350 0.012 0.000 0.301 56 T C -0.649 174.147 174.700 0.161 0.000 1.012 56 T CA 1.581 63.733 62.100 0.087 0.000 1.135 56 T CB 0.272 69.165 68.868 0.042 0.000 0.936 56 T HN 0.462 9.122 8.240 0.157 -0.326 0.539 57 V N 7.847 127.828 119.914 0.111 0.000 2.347 57 V HA 0.271 4.495 4.120 0.173 0.000 0.280 57 V C -0.530 175.636 176.094 0.121 0.000 1.021 57 V CA -1.498 60.891 62.300 0.150 0.000 0.847 57 V CB 0.538 32.485 31.823 0.207 0.000 0.990 57 V HN -0.303 7.920 8.190 0.054 0.000 0.444 58 I N 6.984 127.642 120.570 0.147 0.000 2.648 58 I HA -0.163 4.099 4.170 0.153 0.000 0.284 58 I C -0.509 175.670 176.117 0.102 0.000 1.153 58 I CA 1.081 62.469 61.300 0.145 0.000 1.426 58 I CB 0.697 38.798 38.000 0.169 0.000 1.381 58 I HN 0.348 8.654 8.210 0.160 0.000 0.571 59 T N 9.537 124.140 114.554 0.081 0.000 2.733 59 T HA 0.391 4.778 4.350 0.061 0.000 0.294 59 T C -1.996 172.740 174.700 0.060 0.000 0.956 59 T CA -1.354 60.782 62.100 0.060 0.000 0.987 59 T CB 0.412 69.301 68.868 0.035 0.000 0.920 59 T HN 0.296 8.586 8.240 0.083 0.000 0.470 60 P HA -0.182 4.268 4.420 0.050 0.000 0.264 60 P C 0.626 177.949 177.300 0.037 0.000 1.193 60 P CA 0.733 63.859 63.100 0.044 0.000 0.763 60 P CB 0.234 31.955 31.700 0.034 0.000 0.810 61 G N 2.636 111.459 108.800 0.038 0.000 2.267 61 G HA2 -0.354 3.625 3.960 0.030 0.000 0.257 61 G HA3 -0.354 3.622 3.960 0.026 0.000 0.257 61 G C -0.592 174.329 174.900 0.035 0.000 0.998 61 G CA -0.357 44.763 45.100 0.032 0.000 0.620 61 G HN 0.293 8.608 8.290 0.042 0.000 0.529 62 A N 0.833 123.679 122.820 0.044 0.000 2.425 62 A HA 0.037 4.375 4.320 0.030 0.000 0.249 62 A C 0.082 177.702 177.584 0.060 0.000 1.084 62 A CA 0.178 52.241 52.037 0.043 0.000 0.781 62 A CB 0.403 19.426 19.000 0.039 0.000 1.019 62 A HN -0.548 7.551 8.150 0.048 0.080 0.490 63 R N 0.794 121.323 120.500 0.048 0.000 2.200 63 R HA 0.009 4.388 4.340 0.065 0.000 0.208 63 R C 0.310 176.660 176.300 0.084 0.000 1.033 63 R CA 0.966 57.101 56.100 0.059 0.000 1.000 63 R CB 0.019 30.342 30.300 0.038 0.000 0.906 63 R HN 0.382 8.673 8.270 0.035 0.000 0.462 64 T N -3.491 111.099 114.554 0.061 0.000 2.889 64 T HA 0.256 4.654 4.350 0.080 0.000 0.278 64 T C 0.081 174.786 174.700 0.009 0.000 0.995 64 T CA -1.863 60.265 62.100 0.046 0.000 0.966 64 T CB 1.660 70.526 68.868 -0.003 0.000 1.237 64 T HN -0.672 7.557 8.240 0.043 0.037 0.591 65 R N -1.456 118.969 120.500 -0.124 0.000 2.280 65 R HA -0.152 3.939 4.340 -0.414 0.000 0.207 65 R C 0.667 176.872 176.300 -0.158 0.000 1.043 65 R CA 1.063 56.976 56.100 -0.312 0.000 1.006 65 R CB 0.157 30.171 30.300 -0.476 0.000 0.885 65 R HN 0.297 8.502 8.270 -0.109 0.000 0.467 66 G N -1.798 106.947 108.800 -0.092 0.000 2.601 66 G HA2 -0.402 3.518 3.960 -0.067 0.000 0.252 66 G HA3 -0.402 3.524 3.960 -0.056 0.000 0.252 66 G C -0.263 174.589 174.900 -0.081 0.000 1.294 66 G CA 0.330 45.387 45.100 -0.072 0.000 0.912 66 G HN -0.450 7.743 8.290 -0.081 0.048 0.574 67 T N -1.501 113.001 114.554 -0.087 0.000 3.040 67 T HA 0.145 4.465 4.350 -0.049 0.000 0.266 67 T C -0.456 174.111 174.700 -0.220 0.000 1.005 67 T CA -0.947 61.086 62.100 -0.112 0.000 0.906 67 T CB 0.723 69.525 68.868 -0.110 0.000 1.082 67 T HN 0.174 8.368 8.240 -0.077 0.000 0.531 68 R N 1.658 122.050 120.500 -0.180 0.000 2.368 68 R HA 0.833 5.150 4.340 -0.386 -0.209 0.302 68 R C -0.875 175.292 176.300 -0.221 0.000 1.002 68 R CA -0.467 55.491 56.100 -0.237 0.000 0.929 68 R CB 1.933 32.207 30.300 -0.044 0.000 1.073 68 R HN -0.287 7.910 8.270 -0.122 0.000 0.464 69 R N 0.928 121.239 120.500 -0.315 0.000 2.739 69 R HA 0.773 5.240 4.340 -0.040 -0.151 0.271 69 R C -2.097 174.179 176.300 -0.040 0.000 1.010 69 R CA -1.876 54.142 56.100 -0.137 0.000 0.897 69 R CB 4.784 34.998 30.300 -0.144 0.000 1.236 69 R HN 0.489 8.450 8.270 -0.515 0.000 0.466 70 I N 1.303 121.953 120.570 0.133 0.000 2.404 70 I HA 0.750 5.264 4.170 0.213 -0.216 0.293 70 I C -1.396 174.866 176.117 0.241 0.000 0.992 70 I CA -1.291 60.138 61.300 0.215 0.000 1.149 70 I CB 3.079 41.217 38.000 0.230 0.000 1.315 70 I HN 0.400 8.707 8.210 0.162 0.000 0.446 71 I N 7.649 128.353 120.570 0.223 0.000 2.339 71 I HA 0.787 5.280 4.170 0.184 -0.213 0.290 71 I C 0.084 176.401 176.117 0.333 0.000 0.994 71 I CA -3.805 57.608 61.300 0.188 0.000 1.191 71 I CB -0.095 37.834 38.000 -0.119 0.000 1.343 71 I HN 0.690 9.052 8.210 0.253 0.000 0.458 72 T N 5.535 120.316 114.554 0.377 0.000 2.909 72 T HA 0.459 5.076 4.350 0.237 -0.124 0.286 72 T C -0.098 174.836 174.700 0.390 0.000 1.002 72 T CA -2.073 60.215 62.100 0.313 0.000 1.074 72 T CB 1.516 70.539 68.868 0.258 0.000 0.984 72 T HN 0.329 8.828 8.240 0.431 0.000 0.495 73 G N 1.817 110.790 108.800 0.289 0.000 2.509 73 G HA2 0.222 4.289 3.960 -0.084 0.000 0.328 73 G HA3 0.222 4.489 3.960 0.266 -0.147 0.328 73 G C -0.977 173.720 174.900 -0.339 0.000 1.194 73 G CA -1.994 43.125 45.100 0.032 0.000 0.967 73 G HN 0.083 8.513 8.290 0.233 0.000 0.488 74 E N -1.895 117.705 120.200 -0.999 0.000 2.274 74 E HA -0.160 3.968 4.350 -0.370 0.000 0.194 74 E C 0.356 176.795 176.600 -0.268 0.000 0.996 74 E CA 1.540 57.580 56.400 -0.599 0.000 0.840 74 E CB 0.187 29.462 29.700 -0.709 0.000 0.772 74 E HN 0.178 7.278 8.360 -2.100 0.000 0.491 75 A N 0.008 122.734 122.820 -0.157 0.000 2.366 75 A HA 0.090 4.401 4.320 -0.014 0.000 0.249 75 A C -0.343 177.226 177.584 -0.026 0.000 1.084 75 A CA -0.109 51.919 52.037 -0.014 0.000 0.794 75 A CB 0.558 19.610 19.000 0.087 0.000 1.034 75 A HN -0.774 7.407 8.150 -0.180 -0.139 0.491 76 T N 3.118 117.663 114.554 -0.014 0.000 2.871 76 T HA -0.208 4.125 4.350 -0.028 0.000 0.296 76 T C 0.148 174.834 174.700 -0.022 0.000 0.998 76 T CA 2.270 64.358 62.100 -0.020 0.000 1.162 76 T CB -0.004 68.858 68.868 -0.011 0.000 0.947 76 T HN 0.086 8.323 8.240 -0.004 0.000 0.536 77 Q N -2.223 117.557 119.800 -0.034 0.000 2.416 77 Q HA -0.433 3.879 4.340 -0.046 0.000 0.235 77 Q C -0.834 175.122 176.000 -0.073 0.000 0.773 77 Q CA 1.390 57.166 55.803 -0.045 0.000 1.286 77 Q CB -2.431 26.285 28.738 -0.036 0.000 1.556 77 Q HN 0.226 8.475 8.270 -0.035 0.000 0.650 78 E N 1.233 121.392 120.200 -0.068 0.000 1.963 78 E HA -0.083 4.148 4.350 -0.199 0.000 0.274 78 E C -2.086 174.415 176.600 -0.166 0.000 1.061 78 E CA -0.290 56.036 56.400 -0.123 0.000 0.847 78 E CB 0.277 29.987 29.700 0.016 0.000 1.083 78 E HN -0.622 7.656 8.360 -0.046 0.054 0.402 79 D N 6.002 126.210 120.400 -0.321 0.000 2.964 79 D HA 0.637 5.407 4.640 -0.056 -0.164 0.234 79 D C -1.596 174.515 176.300 -0.315 0.000 1.223 79 D CA -0.605 53.284 54.000 -0.185 0.000 0.889 79 D CB 4.184 44.955 40.800 -0.049 0.000 1.609 79 D HN -0.304 7.832 8.370 -0.390 0.000 0.523 80 Y N 0.150 120.528 120.300 0.130 0.000 2.393 80 Y HA 0.625 5.455 4.550 0.177 -0.174 0.341 80 Y C -1.104 174.947 175.900 0.251 0.000 0.988 80 Y CA -1.823 56.379 58.100 0.170 0.000 1.078 80 Y CB 3.155 41.662 38.460 0.077 0.000 1.203 80 Y HN 0.803 9.216 8.280 0.222 0.000 0.453 81 Y N 4.510 124.981 120.300 0.285 0.000 2.360 81 Y HA 0.727 5.534 4.550 0.153 -0.165 0.337 81 Y C -1.690 174.293 175.900 0.139 0.000 1.039 81 Y CA -1.800 56.404 58.100 0.174 0.000 1.109 81 Y CB 3.415 41.930 38.460 0.090 0.000 1.201 81 Y HN 0.805 9.375 8.280 0.483 0.000 0.458 82 T N 6.697 120.824 114.554 -0.712 0.000 2.861 82 T HA 0.463 4.540 4.350 -0.599 -0.086 0.287 82 T C -1.050 173.005 174.700 -1.075 0.000 1.003 82 T CA -2.377 59.245 62.100 -0.798 0.000 0.977 82 T CB 2.162 70.500 68.868 -0.884 0.000 0.996 82 T HN 0.071 7.852 8.240 -0.765 0.000 0.448 83 G N 4.030 112.449 108.800 -0.635 0.000 3.159 83 G HA2 0.156 3.868 3.960 -0.414 0.000 0.232 83 G HA3 0.156 4.039 3.960 -0.129 0.000 0.232 83 G C -0.992 173.760 174.900 -0.247 0.000 1.116 83 G CA 0.049 44.940 45.100 -0.349 0.000 0.767 83 G HN 0.766 8.787 8.290 -0.448 0.000 0.547 84 D N -1.369 118.848 120.400 -0.304 0.000 2.819 84 D HA 0.035 4.581 4.640 -0.157 0.000 0.326 84 D C -0.469 175.699 176.300 -0.221 0.000 1.408 84 D CA -2.010 51.864 54.000 -0.211 0.000 0.811 84 D CB -0.450 40.256 40.800 -0.157 0.000 1.148 84 D HN -0.789 7.277 8.370 -0.406 0.060 0.457 85 H N 0.925 119.696 119.070 -0.498 0.000 2.677 85 H HA -0.460 3.479 4.556 -1.028 0.000 0.321 85 H C -1.248 173.750 175.328 -0.550 0.000 1.171 85 H CA 1.884 57.528 56.048 -0.675 0.000 1.139 85 H CB -2.219 27.302 29.762 -0.402 0.000 1.515 85 H HN 0.113 8.158 8.280 -0.392 0.000 0.423 86 Y N -8.863 111.161 120.300 -0.460 0.000 4.912 86 Y HA -0.518 3.401 4.550 -1.050 0.000 0.252 86 Y C -0.508 175.178 175.900 -0.357 0.000 0.965 86 Y CA 0.698 58.490 58.100 -0.514 0.000 1.978 86 Y CB -3.335 35.089 38.460 -0.061 0.000 1.477 86 Y HN -0.173 7.628 8.280 -0.798 0.000 0.606 87 A N -1.141 121.553 122.820 -0.211 0.000 1.898 87 A HA -0.050 4.269 4.320 -0.002 0.000 0.214 87 A C -0.082 177.421 177.584 -0.136 0.000 1.183 87 A CA 1.950 53.929 52.037 -0.097 0.000 0.622 87 A CB 0.676 19.635 19.000 -0.069 0.000 0.824 87 A HN -0.152 7.915 8.150 -0.262 -0.074 0.444 88 T N -4.359 110.009 114.554 -0.310 0.000 2.906 88 T HA 0.197 4.531 4.350 -0.028 0.000 0.295 88 T C -1.747 172.697 174.700 -0.427 0.000 1.061 88 T CA -1.109 60.877 62.100 -0.190 0.000 1.000 88 T CB 2.524 71.351 68.868 -0.069 0.000 1.103 88 T HN -0.481 7.898 8.240 -0.406 -0.382 0.486 89 F N 0.026 119.980 119.950 0.005 0.000 2.599 89 F HA 0.709 5.453 4.527 0.026 -0.201 0.311 89 F C -1.291 174.581 175.800 0.119 0.000 1.076 89 F CA -1.567 56.455 58.000 0.038 0.000 0.937 89 F CB 4.693 43.680 39.000 -0.022 0.000 1.282 89 F HN 0.289 8.732 8.300 0.238 0.000 0.460 90 S N -0.196 115.740 115.700 0.393 0.000 2.542 90 S HA 0.656 5.405 4.470 0.280 -0.111 0.293 90 S C -1.348 173.454 174.600 0.336 0.000 1.089 90 S CA -0.883 57.504 58.200 0.312 0.000 0.961 90 S CB 3.136 66.472 63.200 0.227 0.000 1.062 90 S HN 0.453 9.012 8.310 0.415 0.000 0.483 91 L N 3.399 124.763 121.223 0.234 0.000 2.380 91 L HA 0.143 4.580 4.340 -0.071 -0.139 0.273 91 L C -0.748 176.137 176.870 0.026 0.000 1.138 91 L CA 0.101 54.968 54.840 0.045 0.000 0.832 91 L CB 1.020 43.082 42.059 0.005 0.000 1.124 91 L HN 0.362 8.725 8.230 0.222 0.000 0.454 92 I N 2.803 123.358 120.570 -0.025 0.000 2.395 92 I HA 0.150 4.479 4.170 0.005 -0.156 0.289 92 I C -0.739 175.357 176.117 -0.035 0.000 1.023 92 I CA -0.038 61.255 61.300 -0.012 0.000 1.350 92 I CB 0.683 38.683 38.000 0.000 0.000 1.409 92 I HN 0.192 8.350 8.210 -0.087 0.000 0.507 93 D N 6.870 127.255 120.400 -0.023 0.000 2.427 93 D HA 0.283 4.906 4.640 -0.028 0.000 0.226 93 D C -0.123 176.161 176.300 -0.025 0.000 1.076 93 D CA -1.803 52.183 54.000 -0.024 0.000 0.849 93 D CB 1.548 42.340 40.800 -0.014 0.000 1.052 93 D HN 0.192 8.551 8.370 -0.018 0.000 0.515 94 Q N 5.158 124.942 119.800 -0.027 0.000 2.488 94 Q HA -0.110 4.214 4.340 -0.027 0.000 0.211 94 Q C 1.016 177.003 176.000 -0.022 0.000 0.967 94 Q CA 1.947 57.735 55.803 -0.026 0.000 0.926 94 Q CB 0.066 28.788 28.738 -0.027 0.000 0.992 94 Q HN 0.612 8.865 8.270 -0.029 0.000 0.506 95 T N -4.050 110.493 114.554 -0.019 0.000 3.129 95 T HA -0.055 4.285 4.350 -0.016 0.000 0.251 95 T C -0.418 174.273 174.700 -0.015 0.000 1.117 95 T CA 0.165 62.255 62.100 -0.016 0.000 1.034 95 T CB 0.392 69.253 68.868 -0.013 0.000 0.968 95 T HN -0.075 8.381 8.240 -0.019 -0.227 0.526 96 c N 0.000 118.590 118.600 -0.017 0.000 2.653 96 c HA 0.000 4.561 4.570 -0.015 0.000 0.325 96 c CA 0.000 56.319 56.329 -0.016 0.000 1.963 96 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 96 c HN 0.000 8.162 8.230 -0.019 0.057 0.568