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 1ahd_1_P DATA FIRST_RESID 0 DATA SEQUENCE MRKRGRQTYT RYQTLELEKE FHFNRYLTRR RRIEIAHALS LTERQIKIWF DATA SEQUENCE QNRRMKWKKE NKTKGEPG 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 0 M HA 0.000 4.484 4.480 0.007 0.000 0.227 0 M C 0.000 176.304 176.300 0.006 0.000 1.140 0 M CA 0.000 55.302 55.300 0.004 0.000 0.988 0 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 1 R N 2.665 123.170 120.500 0.009 0.000 4.154 1 R HA 0.118 4.462 4.340 0.008 0.000 0.186 1 R C -0.849 175.460 176.300 0.015 0.000 1.750 1 R CA -0.452 55.654 56.100 0.010 0.000 1.431 1 R CB -1.814 28.491 30.300 0.009 0.000 1.383 1 R HN 0.335 8.610 8.270 0.009 0.000 0.788 2 K N 0.510 120.920 120.400 0.017 0.000 2.594 2 K HA -0.063 4.270 4.320 0.021 0.000 0.274 2 K C -1.962 174.651 176.600 0.022 0.000 1.025 2 K CA 0.614 56.916 56.287 0.024 0.000 1.010 2 K CB 1.591 34.112 32.500 0.036 0.000 1.377 2 K HN 0.014 8.205 8.250 0.012 0.066 0.429 3 R N 3.943 124.453 120.500 0.018 0.000 2.879 3 R HA -0.365 3.978 4.340 0.005 0.000 0.241 3 R C 0.352 176.645 176.300 -0.011 0.000 0.845 3 R CA 0.414 56.518 56.100 0.007 0.000 0.599 3 R CB -1.154 29.157 30.300 0.019 0.000 1.213 3 R HN 0.827 9.108 8.270 0.020 0.000 0.510 4 G N 1.088 109.883 108.800 -0.008 0.000 2.624 4 G HA2 -0.492 3.462 3.960 -0.010 0.000 0.221 4 G HA3 -0.492 3.462 3.960 -0.010 0.000 0.221 4 G C 1.265 176.149 174.900 -0.027 0.000 1.169 4 G CA 1.484 46.576 45.100 -0.013 0.000 0.771 4 G HN 0.707 8.996 8.290 -0.001 0.000 0.598 5 R N -1.120 119.361 120.500 -0.031 0.000 2.301 5 R HA -0.292 4.025 4.340 -0.037 0.000 0.250 5 R C 0.488 176.742 176.300 -0.077 0.000 1.102 5 R CA 2.133 58.206 56.100 -0.046 0.000 0.933 5 R CB 0.043 30.318 30.300 -0.042 0.000 0.955 5 R HN -0.046 8.218 8.270 -0.021 -0.007 0.439 6 Q N -3.366 116.370 119.800 -0.106 0.000 3.428 6 Q HA 0.051 4.289 4.340 -0.170 0.000 0.186 6 Q C -1.933 173.959 176.000 -0.180 0.000 0.793 6 Q CA -0.204 55.481 55.803 -0.197 0.000 0.903 6 Q CB 1.457 30.000 28.738 -0.324 0.000 1.510 6 Q HN -0.029 8.049 8.270 -0.079 0.145 0.471 7 T N 7.904 122.409 114.554 -0.082 0.000 2.738 7 T HA 0.018 4.390 4.350 0.036 0.000 0.293 7 T C -0.158 174.574 174.700 0.054 0.000 0.913 7 T CA 0.797 62.900 62.100 0.004 0.000 1.103 7 T CB -0.298 68.585 68.868 0.025 0.000 0.880 7 T HN 0.214 8.414 8.240 -0.068 0.000 0.526 8 Y N 7.986 128.336 120.300 0.082 0.000 2.584 8 Y HA -0.127 4.472 4.550 0.081 0.000 0.351 8 Y C -0.199 175.755 175.900 0.089 0.000 1.030 8 Y CA -0.116 58.046 58.100 0.103 0.000 1.332 8 Y CB -0.222 38.352 38.460 0.191 0.000 1.148 8 Y HN 0.000 8.455 8.280 0.291 0.000 0.528 9 T N 1.423 116.111 114.554 0.225 0.000 2.910 9 T HA 0.085 4.517 4.350 0.138 0.000 0.293 9 T C 1.072 175.860 174.700 0.146 0.000 1.015 9 T CA -1.145 61.049 62.100 0.157 0.000 1.094 9 T CB 1.520 70.463 68.868 0.125 0.000 0.968 9 T HN 0.027 8.397 8.240 0.216 0.000 0.521 10 R N 5.793 126.364 120.500 0.118 0.000 2.259 10 R HA -0.580 3.805 4.340 0.075 0.000 0.247 10 R C 1.199 177.554 176.300 0.092 0.000 1.114 10 R CA 4.150 60.306 56.100 0.093 0.000 0.926 10 R CB -0.425 29.927 30.300 0.085 0.000 0.937 10 R HN 0.711 9.046 8.270 0.107 0.000 0.434 11 Y N -2.437 117.861 120.300 -0.003 0.000 2.139 11 Y HA -0.456 4.080 4.550 -0.024 0.000 0.282 11 Y C 1.873 177.741 175.900 -0.054 0.000 1.179 11 Y CA 2.877 60.964 58.100 -0.022 0.000 1.161 11 Y CB -0.508 37.943 38.460 -0.014 0.000 0.970 11 Y HN -0.048 8.376 8.280 0.240 0.000 0.511 12 Q N -3.386 116.397 119.800 -0.029 0.000 2.020 12 Q HA -0.382 3.748 4.340 -0.349 0.000 0.202 12 Q C 2.543 178.328 176.000 -0.358 0.000 0.982 12 Q CA 3.136 58.814 55.803 -0.208 0.000 0.838 12 Q CB -0.055 28.669 28.738 -0.024 0.000 0.899 12 Q HN -0.162 8.180 8.270 0.152 0.019 0.423 13 T N 2.000 116.427 114.554 -0.210 0.000 2.897 13 T HA -0.349 3.793 4.350 -0.347 0.000 0.271 13 T C 2.288 176.893 174.700 -0.158 0.000 1.084 13 T CA 3.709 65.715 62.100 -0.157 0.000 1.123 13 T CB -0.635 68.282 68.868 0.082 0.000 0.865 13 T HN -0.449 7.701 8.240 -0.062 0.053 0.496 14 L N 1.294 122.410 121.223 -0.178 0.000 1.961 14 L HA -0.357 3.932 4.340 -0.084 0.000 0.209 14 L C 1.728 178.481 176.870 -0.196 0.000 1.075 14 L CA 3.456 58.206 54.840 -0.151 0.000 0.749 14 L CB -0.506 41.469 42.059 -0.141 0.000 0.890 14 L HN 0.214 8.173 8.230 -0.185 0.160 0.433 15 E N -1.349 118.676 120.200 -0.291 0.000 2.152 15 E HA -0.306 3.946 4.350 -0.162 0.000 0.192 15 E C 2.664 179.116 176.600 -0.248 0.000 0.983 15 E CA 2.708 58.962 56.400 -0.243 0.000 0.818 15 E CB -0.480 29.047 29.700 -0.289 0.000 0.758 15 E HN -0.781 7.343 8.360 -0.394 0.000 0.467 16 L N -0.261 120.701 121.223 -0.435 0.000 2.042 16 L HA -0.406 3.659 4.340 -0.458 0.000 0.210 16 L C 2.276 178.849 176.870 -0.495 0.000 1.076 16 L CA 3.384 57.806 54.840 -0.697 0.000 0.749 16 L CB -0.543 40.628 42.059 -1.480 0.000 0.893 16 L HN -0.144 7.793 8.230 -0.488 0.000 0.432 17 E N -0.651 119.415 120.200 -0.224 0.000 2.058 17 E HA -0.424 4.060 4.350 0.223 0.000 0.194 17 E C 2.410 179.086 176.600 0.126 0.000 0.997 17 E CA 3.479 59.921 56.400 0.070 0.000 0.801 17 E CB -0.370 29.360 29.700 0.052 0.000 0.746 17 E HN -0.554 7.561 8.360 -0.267 0.084 0.450 18 K N -1.165 119.263 120.400 0.047 0.000 2.026 18 K HA -0.377 4.023 4.320 0.134 0.000 0.208 18 K C 2.562 179.285 176.600 0.205 0.000 1.048 18 K CA 3.615 59.965 56.287 0.104 0.000 0.929 18 K CB -0.148 32.365 32.500 0.020 0.000 0.713 18 K HN -0.655 7.496 8.250 -0.040 0.075 0.439 19 E N -0.770 119.518 120.200 0.147 0.000 2.033 19 E HA -0.359 4.133 4.350 0.235 0.000 0.199 19 E C 2.094 178.915 176.600 0.367 0.000 1.011 19 E CA 3.028 59.576 56.400 0.247 0.000 0.815 19 E CB -0.274 29.585 29.700 0.266 0.000 0.755 19 E HN -0.037 8.348 8.360 0.042 0.000 0.451 20 F N 0.242 120.263 119.950 0.120 0.000 2.087 20 F HA -0.369 4.458 4.527 0.277 -0.133 0.299 20 F C 0.868 176.744 175.800 0.128 0.000 1.100 20 F CA 3.311 61.369 58.000 0.097 0.000 1.226 20 F CB 0.018 38.963 39.000 -0.093 0.000 0.983 20 F HN 0.130 8.451 8.300 0.214 0.107 0.479 21 H N -1.945 117.335 119.070 0.350 0.000 2.319 21 H HA -0.338 4.391 4.556 0.287 0.000 0.297 21 H C 1.819 177.227 175.328 0.133 0.000 1.097 21 H CA 2.884 59.082 56.048 0.250 0.000 1.285 21 H CB 0.232 30.135 29.762 0.235 0.000 1.368 21 H HN 0.034 8.531 8.280 0.546 0.110 0.495 22 F N -1.622 118.395 119.950 0.112 0.000 2.113 22 F HA -0.192 4.326 4.527 -0.015 0.000 0.297 22 F C -0.342 175.437 175.800 -0.034 0.000 1.103 22 F CA 2.006 60.022 58.000 0.026 0.000 1.248 22 F CB 1.546 40.591 39.000 0.075 0.000 0.999 22 F HN -0.618 7.878 8.300 0.475 0.088 0.475 23 N N -3.009 115.770 118.700 0.131 0.000 2.747 23 N HA 0.142 4.854 4.740 -0.046 0.000 0.262 23 N C -0.120 175.409 175.510 0.031 0.000 1.261 23 N CA -0.650 52.448 53.050 0.080 0.000 0.809 23 N CB 1.043 39.673 38.487 0.240 0.000 1.450 23 N HN -0.013 8.326 8.380 0.232 0.181 0.560 24 R N 2.278 122.638 120.500 -0.233 0.000 2.070 24 R HA -0.241 3.867 4.340 -0.387 0.000 0.232 24 R C -0.117 176.123 176.300 -0.100 0.000 1.138 24 R CA 2.866 58.749 56.100 -0.362 0.000 0.936 24 R CB 0.215 30.099 30.300 -0.693 0.000 0.839 24 R HN 0.237 8.352 8.270 -0.258 0.000 0.429 25 Y N -3.203 116.984 120.300 -0.188 0.000 2.544 25 Y HA -0.144 4.318 4.550 -0.147 0.000 0.330 25 Y C -0.503 175.317 175.900 -0.134 0.000 1.136 25 Y CA 0.660 58.673 58.100 -0.144 0.000 1.417 25 Y CB 0.031 38.424 38.460 -0.111 0.000 1.229 25 Y HN -0.408 8.030 8.280 0.263 0.000 0.532 26 L N 4.718 125.916 121.223 -0.042 0.000 2.317 26 L HA 0.183 4.517 4.340 -0.011 0.000 0.281 26 L C 0.291 177.156 176.870 -0.008 0.000 1.024 26 L CA -1.111 53.694 54.840 -0.058 0.000 0.810 26 L CB 2.208 44.156 42.059 -0.185 0.000 1.240 26 L HN 0.035 8.212 8.230 -0.089 0.000 0.427 27 T N 4.890 119.449 114.554 0.008 0.000 2.934 27 T HA -0.181 4.182 4.350 0.022 0.000 0.306 27 T C 1.184 175.875 174.700 -0.014 0.000 1.042 27 T CA 1.141 63.245 62.100 0.006 0.000 1.145 27 T CB 0.734 69.604 68.868 0.004 0.000 0.982 27 T HN 0.232 8.479 8.240 0.011 0.000 0.544 28 R N 6.841 127.334 120.500 -0.011 0.000 2.222 28 R HA -0.453 3.869 4.340 -0.030 0.000 0.235 28 R C 1.925 178.209 176.300 -0.026 0.000 1.112 28 R CA 4.196 60.284 56.100 -0.020 0.000 0.897 28 R CB 0.112 30.407 30.300 -0.008 0.000 0.882 28 R HN 0.583 8.854 8.270 0.001 0.000 0.429 29 R N -3.028 117.463 120.500 -0.015 0.000 2.339 29 R HA -0.184 4.151 4.340 -0.007 0.000 0.199 29 R C 2.063 178.355 176.300 -0.013 0.000 1.018 29 R CA 1.684 57.777 56.100 -0.011 0.000 1.036 29 R CB -0.706 29.589 30.300 -0.008 0.000 0.899 29 R HN 0.205 8.469 8.270 -0.011 0.000 0.473 30 R N 0.708 121.195 120.500 -0.022 0.000 2.096 30 R HA -0.195 4.289 4.340 -0.014 -0.153 0.235 30 R C 1.797 178.077 176.300 -0.033 0.000 1.127 30 R CA 1.954 58.039 56.100 -0.025 0.000 0.968 30 R CB -0.640 29.643 30.300 -0.029 0.000 0.861 30 R HN 0.064 8.151 8.270 -0.026 0.168 0.440 31 R N -2.146 118.319 120.500 -0.058 0.000 2.103 31 R HA -0.290 3.980 4.340 -0.116 0.000 0.242 31 R C 2.337 178.637 176.300 -0.001 0.000 1.142 31 R CA 3.255 59.314 56.100 -0.069 0.000 0.960 31 R CB -0.812 29.439 30.300 -0.082 0.000 0.858 31 R HN -0.076 8.037 8.270 -0.061 0.121 0.439 32 I N -0.708 119.877 120.570 0.025 0.000 2.163 32 I HA -0.521 3.715 4.170 0.111 0.000 0.243 32 I C 1.713 177.904 176.117 0.123 0.000 1.085 32 I CA 4.173 65.524 61.300 0.086 0.000 1.347 32 I CB -0.400 37.638 38.000 0.063 0.000 1.044 32 I HN -0.181 7.932 8.210 0.007 0.101 0.408 33 E N -0.607 119.629 120.200 0.061 0.000 2.085 33 E HA -0.436 3.956 4.350 0.070 0.000 0.194 33 E C 2.646 179.289 176.600 0.072 0.000 0.994 33 E CA 3.249 59.684 56.400 0.057 0.000 0.801 33 E CB -0.269 29.440 29.700 0.016 0.000 0.743 33 E HN -0.868 7.429 8.360 0.029 0.081 0.453 34 I N -0.354 120.242 120.570 0.044 0.000 2.127 34 I HA -0.537 3.649 4.170 0.028 0.000 0.241 34 I C 2.144 178.289 176.117 0.046 0.000 1.075 34 I CA 2.727 64.049 61.300 0.037 0.000 1.334 34 I CB -1.481 36.538 38.000 0.032 0.000 1.040 34 I HN -0.187 8.038 8.210 0.026 0.000 0.405 35 A N -0.108 122.745 122.820 0.055 0.000 1.917 35 A HA -0.461 3.864 4.320 0.009 0.000 0.219 35 A C 2.132 179.673 177.584 -0.072 0.000 1.182 35 A CA 3.265 55.310 52.037 0.013 0.000 0.633 35 A CB -0.754 18.262 19.000 0.025 0.000 0.819 35 A HN 0.182 8.305 8.150 0.059 0.062 0.448 36 H N -1.372 117.709 119.070 0.018 0.000 2.307 36 H HA -0.233 4.336 4.556 0.022 0.000 0.303 36 H C 3.229 178.572 175.328 0.025 0.000 1.073 36 H CA 3.815 59.875 56.048 0.019 0.000 1.338 36 H CB 0.308 30.077 29.762 0.013 0.000 1.389 36 H HN -0.108 8.319 8.280 0.245 0.000 0.503 37 A N -0.284 122.606 122.820 0.116 0.000 1.958 37 A HA -0.313 4.059 4.320 0.087 0.000 0.221 37 A C 1.079 178.705 177.584 0.069 0.000 1.178 37 A CA 2.965 55.048 52.037 0.077 0.000 0.642 37 A CB -0.322 18.707 19.000 0.048 0.000 0.816 37 A HN -0.085 8.145 8.150 0.133 0.000 0.453 38 L N -6.478 114.771 121.223 0.044 0.000 2.664 38 L HA 0.120 4.539 4.340 0.131 0.000 0.233 38 L C -0.542 176.356 176.870 0.048 0.000 1.113 38 L CA -0.346 54.531 54.840 0.061 0.000 0.896 38 L CB 0.837 42.899 42.059 0.004 0.000 1.163 38 L HN -0.157 8.074 8.230 0.028 0.015 0.497 39 S N -2.661 113.034 115.700 -0.009 0.000 3.884 39 S HA -0.432 3.998 4.470 -0.128 -0.037 0.374 39 S C -1.134 173.443 174.600 -0.039 0.000 0.971 39 S CA 0.763 58.932 58.200 -0.050 0.000 1.152 39 S CB -1.868 61.321 63.200 -0.017 0.000 0.877 39 S HN -0.411 7.758 8.310 -0.024 0.126 0.491 40 L N -1.424 119.771 121.223 -0.046 0.000 2.216 40 L HA 0.465 4.800 4.340 -0.009 0.000 0.260 40 L C -0.553 176.289 176.870 -0.047 0.000 1.036 40 L CA -1.711 53.123 54.840 -0.010 0.000 0.914 40 L CB 3.616 45.714 42.059 0.066 0.000 1.501 40 L HN -0.113 8.071 8.230 -0.076 0.000 0.485 41 T N -2.583 111.969 114.554 -0.004 0.000 2.925 41 T HA 0.310 4.638 4.350 -0.037 0.000 0.285 41 T C 0.601 175.321 174.700 0.033 0.000 1.021 41 T CA -2.189 59.909 62.100 -0.004 0.000 1.042 41 T CB 2.137 71.007 68.868 0.004 0.000 1.037 41 T HN -0.033 8.520 8.240 0.029 -0.295 0.481 42 E N 3.371 123.591 120.200 0.033 0.000 2.065 42 E HA -0.531 3.844 4.350 0.042 0.000 0.201 42 E C 2.118 178.752 176.600 0.055 0.000 1.016 42 E CA 4.187 60.612 56.400 0.043 0.000 0.818 42 E CB -0.299 29.424 29.700 0.039 0.000 0.749 42 E HN 0.520 8.895 8.360 0.026 0.000 0.453 43 R N -1.427 119.107 120.500 0.056 0.000 2.168 43 R HA -0.447 3.929 4.340 0.060 0.000 0.242 43 R C 2.160 178.533 176.300 0.122 0.000 1.123 43 R CA 3.430 59.573 56.100 0.071 0.000 0.928 43 R CB -0.636 29.698 30.300 0.058 0.000 0.873 43 R HN 0.133 8.429 8.270 0.045 0.000 0.434 44 Q N -2.439 117.451 119.800 0.151 0.000 2.170 44 Q HA -0.256 4.267 4.340 0.305 0.000 0.203 44 Q C 2.391 178.589 176.000 0.330 0.000 0.976 44 Q CA 2.826 58.792 55.803 0.272 0.000 0.858 44 Q CB -0.130 28.762 28.738 0.256 0.000 0.907 44 Q HN -0.256 7.987 8.270 0.111 0.093 0.433 45 I N -1.976 118.726 120.570 0.220 0.000 2.546 45 I HA -0.271 4.110 4.170 0.351 0.000 0.255 45 I C 1.534 177.754 176.117 0.172 0.000 1.163 45 I CA 0.651 62.084 61.300 0.220 0.000 1.457 45 I CB -1.434 36.620 38.000 0.090 0.000 1.092 45 I HN -0.365 7.824 8.210 0.151 0.112 0.434 46 K N 1.392 121.859 120.400 0.112 0.000 1.973 46 K HA -0.375 3.939 4.320 -0.010 0.000 0.212 46 K C 2.450 179.178 176.600 0.213 0.000 1.047 46 K CA 3.746 60.084 56.287 0.085 0.000 0.937 46 K CB -0.143 32.388 32.500 0.052 0.000 0.721 46 K HN -0.420 7.759 8.250 0.116 0.141 0.440 47 I N -0.099 120.610 120.570 0.232 0.000 2.127 47 I HA -0.359 3.906 4.170 0.158 0.000 0.241 47 I C 1.614 177.893 176.117 0.270 0.000 1.075 47 I CA 1.985 63.421 61.300 0.226 0.000 1.334 47 I CB -1.281 36.854 38.000 0.225 0.000 1.040 47 I HN 0.102 8.434 8.210 0.203 0.000 0.405 48 W N -0.029 121.359 121.300 0.147 0.000 2.318 48 W HA -0.453 4.132 4.660 -0.126 0.000 0.313 48 W C 1.434 177.981 176.519 0.047 0.000 1.221 48 W CA 4.769 62.093 57.345 -0.035 0.000 1.266 48 W CB -0.334 28.988 29.460 -0.229 0.000 1.150 48 W HN 0.318 8.818 8.180 0.533 0.000 0.496 49 F N -2.633 117.539 119.950 0.370 0.000 2.113 49 F HA -0.558 4.239 4.527 0.450 0.000 0.297 49 F C 2.050 177.926 175.800 0.127 0.000 1.103 49 F CA 4.626 62.833 58.000 0.345 0.000 1.248 49 F CB -0.436 38.770 39.000 0.343 0.000 0.999 49 F HN -0.787 8.045 8.300 0.909 0.013 0.475 50 Q N 0.550 120.504 119.800 0.256 0.000 2.014 50 Q HA -0.578 3.810 4.340 0.080 0.000 0.207 50 Q C 2.039 178.070 176.000 0.051 0.000 0.993 50 Q CA 3.752 59.620 55.803 0.108 0.000 0.850 50 Q CB -0.102 28.681 28.738 0.076 0.000 0.916 50 Q HN 0.560 8.824 8.270 0.292 0.181 0.417 51 N N -0.927 117.771 118.700 -0.003 0.000 2.037 51 N HA -0.431 4.283 4.740 -0.042 0.000 0.196 51 N C 2.235 177.647 175.510 -0.163 0.000 1.034 51 N CA 3.517 56.514 53.050 -0.088 0.000 0.861 51 N CB 0.114 38.516 38.487 -0.142 0.000 1.039 51 N HN 0.178 8.470 8.380 0.031 0.106 0.427 52 R N -0.284 120.010 120.500 -0.343 0.000 2.094 52 R HA -0.394 3.661 4.340 -0.476 0.000 0.239 52 R C 2.462 178.731 176.300 -0.051 0.000 1.137 52 R CA 2.998 58.819 56.100 -0.464 0.000 0.943 52 R CB -0.463 29.160 30.300 -1.128 0.000 0.850 52 R HN -0.070 7.942 8.270 -0.429 0.000 0.433 53 R N -0.727 119.883 120.500 0.184 0.000 2.115 53 R HA -0.454 4.093 4.340 0.344 0.000 0.239 53 R C 2.597 179.064 176.300 0.279 0.000 1.133 53 R CA 3.462 59.719 56.100 0.261 0.000 0.935 53 R CB -0.332 30.022 30.300 0.091 0.000 0.853 53 R HN 0.166 8.443 8.270 0.192 0.108 0.433 54 M N -1.360 118.326 119.600 0.142 0.000 2.151 54 M HA -0.441 4.107 4.480 0.114 0.000 0.256 54 M C 2.276 178.651 176.300 0.126 0.000 1.072 54 M CA 3.495 58.860 55.300 0.109 0.000 1.090 54 M CB -0.481 32.148 32.600 0.048 0.000 1.294 54 M HN 0.269 8.615 8.290 0.092 0.000 0.415 55 K N -1.918 118.539 120.400 0.095 0.000 2.001 55 K HA -0.293 4.054 4.320 0.046 0.000 0.208 55 K C 1.895 178.581 176.600 0.143 0.000 1.048 55 K CA 2.662 58.992 56.287 0.072 0.000 0.932 55 K CB -0.275 32.228 32.500 0.006 0.000 0.715 55 K HN -0.852 7.430 8.250 0.054 0.000 0.437 56 W N 1.038 122.330 121.300 -0.013 0.000 2.290 56 W HA -0.459 4.204 4.660 0.005 0.000 0.311 56 W C 1.592 178.142 176.519 0.051 0.000 1.238 56 W CA 3.746 61.112 57.345 0.036 0.000 1.255 56 W CB -0.044 29.503 29.460 0.144 0.000 1.145 56 W HN 0.367 8.738 8.180 0.317 0.000 0.506 57 K N -1.919 118.682 120.400 0.334 0.000 2.009 57 K HA -0.563 3.676 4.320 -0.135 0.000 0.210 57 K C 2.081 178.631 176.600 -0.083 0.000 1.049 57 K CA 3.966 60.300 56.287 0.079 0.000 0.929 57 K CB -0.324 32.306 32.500 0.216 0.000 0.714 57 K HN 0.277 8.821 8.250 0.505 0.010 0.440 58 K N -2.255 118.134 120.400 -0.020 0.000 2.063 58 K HA -0.286 4.006 4.320 -0.045 0.000 0.208 58 K C 2.901 179.442 176.600 -0.099 0.000 1.048 58 K CA 2.939 59.198 56.287 -0.047 0.000 0.928 58 K CB -0.407 32.082 32.500 -0.017 0.000 0.713 58 K HN -0.433 7.763 8.250 0.040 0.078 0.442 59 E N -2.080 118.046 120.200 -0.123 0.000 2.051 59 E HA -0.152 4.138 4.350 -0.099 0.000 0.189 59 E C 1.727 178.195 176.600 -0.220 0.000 0.979 59 E CA 2.026 58.342 56.400 -0.139 0.000 0.803 59 E CB 0.542 30.183 29.700 -0.099 0.000 0.761 59 E HN -0.274 7.966 8.360 -0.082 0.071 0.451 60 N N -0.605 117.850 118.700 -0.409 0.000 3.303 60 N HA -0.078 4.477 4.740 -0.309 0.000 0.304 60 N C -1.156 174.138 175.510 -0.359 0.000 1.302 60 N CA -0.130 52.628 53.050 -0.487 0.000 1.213 60 N CB -1.327 36.593 38.487 -0.946 0.000 1.481 60 N HN -0.257 7.816 8.380 -0.512 0.000 0.546 61 K N -1.618 118.653 120.400 -0.215 0.000 3.419 61 K HA -0.313 3.939 4.320 -0.113 0.000 0.272 61 K C -0.594 175.920 176.600 -0.144 0.000 0.973 61 K CA 1.013 57.214 56.287 -0.144 0.000 0.749 61 K CB -3.027 29.409 32.500 -0.107 0.000 1.403 61 K HN 0.245 8.284 8.250 -0.191 0.096 0.456 62 T N -2.443 112.025 114.554 -0.143 0.000 3.383 62 T HA 0.189 4.472 4.350 -0.110 0.000 0.324 62 T C -0.211 174.445 174.700 -0.072 0.000 1.822 62 T CA -1.312 60.719 62.100 -0.116 0.000 1.424 62 T CB -0.986 67.801 68.868 -0.136 0.000 1.093 62 T HN 0.208 8.360 8.240 -0.145 0.000 0.748 63 K N 2.997 123.361 120.400 -0.060 0.000 2.143 63 K HA -0.175 4.122 4.320 -0.038 0.000 0.239 63 K C 2.014 178.594 176.600 -0.033 0.000 1.048 63 K CA 0.620 56.883 56.287 -0.041 0.000 0.867 63 K CB 0.156 32.635 32.500 -0.035 0.000 1.088 63 K HN -0.453 7.711 8.250 -0.065 0.048 0.510 64 G N -1.055 107.731 108.800 -0.023 0.000 2.779 64 G HA2 -0.428 3.523 3.960 -0.014 0.000 0.230 64 G HA3 -0.428 3.522 3.960 -0.016 0.000 0.230 64 G C -0.775 174.117 174.900 -0.013 0.000 1.243 64 G CA 0.586 45.676 45.100 -0.017 0.000 0.769 64 G HN 0.273 8.550 8.290 -0.022 0.000 0.516 65 E N 4.476 124.666 120.200 -0.016 0.000 3.379 65 E HA -0.222 4.125 4.350 -0.006 0.000 0.257 65 E C -1.704 174.891 176.600 -0.008 0.000 0.882 65 E CA -0.410 55.983 56.400 -0.012 0.000 0.962 65 E CB 0.097 29.785 29.700 -0.020 0.000 0.900 65 E HN -0.417 7.812 8.360 -0.024 0.117 0.560 66 P HA -0.202 4.216 4.420 -0.003 0.000 0.258 66 P C -0.539 176.759 177.300 -0.004 0.000 1.172 66 P CA 0.733 63.832 63.100 -0.002 0.000 0.762 66 P CB 0.101 31.802 31.700 0.002 0.000 0.764 67 G N 0.000 108.797 108.800 -0.005 0.000 0.000 67 G HA2 0.000 nan 3.960 nan 0.000 0.000 67 G HA3 0.000 3.956 3.960 -0.006 0.000 0.000 67 G CA 0.000 45.096 45.100 -0.006 0.000 0.000 67 G HN 0.000 8.287 8.290 -0.005 0.000 0.000