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 1c5a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLQKKIEEEA AKYKYAMLKK ccYDGAYRND DETcEERAAR IKIGPKcVKA DATA SEQUENCE FKDccYIANQ VRAEQS 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 4.494 4.480 0.024 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 L N 1.313 122.568 121.223 0.053 0.000 1.989 2 L HA -0.111 4.438 4.340 0.069 -0.168 0.211 2 L C 1.977 178.877 176.870 0.050 0.000 1.071 2 L CA 3.605 58.485 54.840 0.067 0.000 0.749 2 L CB -1.808 40.312 42.059 0.103 0.000 0.890 2 L HN 0.066 8.328 8.230 0.053 0.000 0.431 3 Q N -1.458 118.368 119.800 0.044 0.000 2.124 3 Q HA -0.428 3.936 4.340 0.040 0.000 0.202 3 Q C 1.972 177.991 176.000 0.032 0.000 0.977 3 Q CA 3.114 58.939 55.803 0.037 0.000 0.850 3 Q CB -1.345 27.412 28.738 0.031 0.000 0.901 3 Q HN 0.576 8.872 8.270 0.044 0.000 0.429 4 K N 1.114 121.530 120.400 0.027 0.000 2.057 4 K HA -0.253 4.080 4.320 0.021 0.000 0.207 4 K C 2.225 178.838 176.600 0.020 0.000 1.049 4 K CA 2.713 59.014 56.287 0.022 0.000 0.931 4 K CB -0.744 31.766 32.500 0.018 0.000 0.714 4 K HN 0.042 8.309 8.250 0.028 0.000 0.440 5 K N -0.679 119.733 120.400 0.020 0.000 2.097 5 K HA -0.241 4.083 4.320 0.006 0.000 0.206 5 K C 2.694 179.303 176.600 0.015 0.000 1.049 5 K CA 3.241 59.536 56.287 0.013 0.000 0.933 5 K CB -0.124 32.383 32.500 0.011 0.000 0.717 5 K HN -0.201 8.063 8.250 0.024 0.000 0.442 6 I N 0.304 120.890 120.570 0.026 0.000 2.127 6 I HA -0.526 3.664 4.170 0.034 0.000 0.241 6 I C 1.839 177.990 176.117 0.057 0.000 1.075 6 I CA 4.162 65.488 61.300 0.044 0.000 1.334 6 I CB -0.135 37.901 38.000 0.060 0.000 1.040 6 I HN -0.076 8.151 8.210 0.029 0.000 0.405 7 E N 0.309 120.539 120.200 0.050 0.000 2.058 7 E HA -0.527 3.861 4.350 0.064 0.000 0.194 7 E C 2.384 179.008 176.600 0.041 0.000 0.997 7 E CA 3.741 60.170 56.400 0.048 0.000 0.801 7 E CB -0.193 29.526 29.700 0.032 0.000 0.746 7 E HN 0.181 8.458 8.360 0.042 0.109 0.450 8 E N -1.432 118.783 120.200 0.024 0.000 2.204 8 E HA -0.332 4.029 4.350 0.019 0.000 0.195 8 E C 2.775 179.381 176.600 0.011 0.000 0.990 8 E CA 3.026 59.435 56.400 0.014 0.000 0.821 8 E CB -0.161 29.538 29.700 -0.001 0.000 0.750 8 E HN 0.414 8.673 8.360 0.021 0.113 0.477 9 E N -0.155 120.050 120.200 0.008 0.000 2.030 9 E HA -0.139 4.201 4.350 -0.016 0.000 0.189 9 E C 2.332 178.951 176.600 0.032 0.000 0.974 9 E CA 1.995 58.391 56.400 -0.006 0.000 0.807 9 E CB -0.193 29.483 29.700 -0.040 0.000 0.771 9 E HN -0.415 7.950 8.360 0.009 0.000 0.451 10 A N -2.089 120.767 122.820 0.060 0.000 2.239 10 A HA -0.139 4.294 4.320 0.188 0.000 0.209 10 A C 0.883 178.618 177.584 0.252 0.000 1.171 10 A CA 0.946 53.100 52.037 0.195 0.000 0.768 10 A CB -0.626 18.532 19.000 0.262 0.000 0.790 10 A HN 0.275 8.453 8.150 0.046 0.000 0.478 11 A N -0.860 122.042 122.820 0.135 0.000 1.855 11 A HA -0.090 4.235 4.320 0.009 0.000 0.213 11 A C 0.725 178.393 177.584 0.140 0.000 1.195 11 A CA 1.926 54.011 52.037 0.080 0.000 0.610 11 A CB 0.486 19.512 19.000 0.044 0.000 0.837 11 A HN 0.339 8.438 8.150 0.097 0.109 0.444 12 K N -0.562 119.941 120.400 0.172 0.000 2.737 12 K HA 0.060 4.486 4.320 0.177 0.000 0.251 12 K C 0.415 177.177 176.600 0.270 0.000 1.280 12 K CA -0.899 55.515 56.287 0.212 0.000 1.219 12 K CB -2.315 30.316 32.500 0.219 0.000 1.587 12 K HN -0.474 7.861 8.250 0.142 0.000 0.279 13 Y N 3.112 123.432 120.300 0.034 0.000 2.538 13 Y HA -0.427 4.112 4.550 -0.019 0.000 0.287 13 Y C 1.232 177.116 175.900 -0.026 0.000 1.157 13 Y CA 1.050 59.150 58.100 0.001 0.000 1.338 13 Y CB -0.529 37.935 38.460 0.007 0.000 0.970 13 Y HN 0.082 8.497 8.280 0.383 0.095 0.564 14 K N -1.313 119.124 120.400 0.061 0.000 2.147 14 K HA -0.301 3.953 4.320 -0.110 0.000 0.205 14 K C 1.715 178.138 176.600 -0.294 0.000 1.049 14 K CA 2.398 58.606 56.287 -0.133 0.000 0.936 14 K CB -0.218 32.163 32.500 -0.198 0.000 0.722 14 K HN -0.034 8.249 8.250 0.120 0.039 0.446 15 Y N -0.361 119.921 120.300 -0.030 0.000 2.735 15 Y HA -0.048 4.473 4.550 -0.049 0.000 0.354 15 Y C -0.846 174.981 175.900 -0.121 0.000 1.288 15 Y CA -1.549 56.516 58.100 -0.059 0.000 1.836 15 Y CB -2.341 36.093 38.460 -0.043 0.000 1.920 15 Y HN 0.235 8.468 8.280 0.150 0.138 0.438 16 A N 3.160 125.932 122.820 -0.081 0.000 1.883 16 A HA -0.323 3.841 4.320 -0.260 0.000 0.217 16 A C 1.418 178.916 177.584 -0.144 0.000 1.186 16 A CA 3.413 55.354 52.037 -0.159 0.000 0.624 16 A CB -0.088 18.832 19.000 -0.132 0.000 0.822 16 A HN -0.176 7.838 8.150 -0.116 0.067 0.444 17 M N -2.756 116.804 119.600 -0.068 0.000 2.175 17 M HA -0.365 4.082 4.480 -0.054 0.000 0.264 17 M C 1.640 177.904 176.300 -0.059 0.000 1.063 17 M CA 3.503 58.775 55.300 -0.047 0.000 1.119 17 M CB -0.433 32.163 32.600 -0.006 0.000 1.377 17 M HN -0.115 8.151 8.290 -0.040 0.000 0.415 18 L N -1.630 119.567 121.223 -0.042 0.000 2.044 18 L HA -0.181 4.136 4.340 -0.038 0.000 0.205 18 L C 2.283 179.066 176.870 -0.146 0.000 1.075 18 L CA 2.571 57.378 54.840 -0.055 0.000 0.747 18 L CB -1.711 40.337 42.059 -0.017 0.000 0.903 18 L HN -0.482 7.750 8.230 0.002 0.000 0.435 19 K N -1.406 118.857 120.400 -0.228 0.000 2.148 19 K HA -0.322 3.762 4.320 -0.394 0.000 0.204 19 K C 2.109 178.285 176.600 -0.706 0.000 1.050 19 K CA 2.904 58.905 56.287 -0.477 0.000 0.942 19 K CB -1.042 31.135 32.500 -0.537 0.000 0.724 19 K HN 0.043 8.199 8.250 -0.155 0.000 0.446 20 K N 0.114 120.250 120.400 -0.440 0.000 2.148 20 K HA -0.191 3.942 4.320 -0.310 0.000 0.204 20 K C 1.356 177.849 176.600 -0.177 0.000 1.050 20 K CA 3.006 59.131 56.287 -0.270 0.000 0.942 20 K CB -0.122 32.311 32.500 -0.110 0.000 0.724 20 K HN -0.151 7.894 8.250 -0.341 0.000 0.446 21 c N 0.039 118.563 118.600 -0.127 0.000 2.413 21 c HA -0.211 4.538 4.570 0.022 -0.166 0.276 21 c C 2.471 176.439 174.090 -0.204 0.000 1.248 21 c CA 3.212 59.511 56.329 -0.051 0.000 1.742 21 c CB -2.519 40.024 42.510 0.056 0.000 2.017 21 c HN 0.475 8.528 8.230 -0.108 0.113 0.481 22 c N 1.446 119.919 118.600 -0.212 0.000 2.376 22 c HA -0.373 4.179 4.570 -0.171 -0.084 0.275 22 c C 2.167 176.174 174.090 -0.140 0.000 1.200 22 c CA 4.662 60.887 56.329 -0.173 0.000 1.756 22 c CB -1.884 40.555 42.510 -0.118 0.000 2.050 22 c HN -0.036 8.073 8.230 -0.203 0.000 0.460 23 Y N -2.926 117.132 120.300 -0.403 0.000 2.373 23 Y HA -0.309 3.921 4.550 -0.533 0.000 0.293 23 Y C 2.434 177.606 175.900 -1.213 0.000 1.129 23 Y CA -0.435 57.298 58.100 -0.611 0.000 1.226 23 Y CB -1.854 36.393 38.460 -0.354 0.000 1.000 23 Y HN -0.131 7.946 8.280 -0.232 0.064 0.549 24 D N -0.590 119.366 120.400 -0.739 0.000 2.149 24 D HA -0.307 3.984 4.640 -0.582 0.000 0.198 24 D C 1.794 177.478 176.300 -1.028 0.000 0.990 24 D CA 3.375 56.960 54.000 -0.691 0.000 0.839 24 D CB -0.670 40.005 40.800 -0.208 0.000 0.948 24 D HN 0.334 8.335 8.370 -0.422 0.116 0.460 25 G N -2.905 105.034 108.800 -1.436 0.000 2.408 25 G HA2 -0.149 3.104 3.960 -1.179 0.000 0.217 25 G HA3 -0.149 3.401 3.960 -0.966 -0.170 0.217 25 G C 1.025 175.635 174.900 -0.484 0.000 1.150 25 G CA 1.157 45.596 45.100 -1.102 0.000 0.776 25 G HN -0.345 7.148 8.290 -1.327 0.000 0.542 26 A N 2.765 125.316 122.820 -0.449 0.000 2.015 26 A HA -0.108 4.102 4.320 -0.183 0.000 0.219 26 A C 1.339 178.805 177.584 -0.197 0.000 1.163 26 A CA 1.300 53.164 52.037 -0.289 0.000 0.646 26 A CB 0.144 18.971 19.000 -0.289 0.000 0.806 26 A HN -0.062 7.610 8.150 -0.505 0.175 0.448 27 Y N -2.805 117.434 120.300 -0.101 0.000 2.990 27 Y HA -0.084 4.432 4.550 -0.057 0.000 0.360 27 Y C -0.363 175.516 175.900 -0.034 0.000 1.130 27 Y CA -1.757 56.307 58.100 -0.060 0.000 2.047 27 Y CB -3.245 35.191 38.460 -0.040 0.000 2.189 27 Y HN -0.243 7.550 8.280 -0.812 0.000 0.406 28 R N 3.223 123.763 120.500 0.066 0.000 3.247 28 R HA 0.049 4.429 4.340 0.068 0.000 0.212 28 R C -0.924 175.414 176.300 0.063 0.000 1.604 28 R CA -1.297 54.838 56.100 0.058 0.000 1.279 28 R CB -2.185 28.137 30.300 0.036 0.000 1.277 28 R HN 0.124 8.337 8.270 0.030 0.075 0.669 29 N N 3.554 122.299 118.700 0.075 0.000 2.197 29 N HA 0.226 4.993 4.740 0.045 0.000 0.201 29 N C -0.036 175.507 175.510 0.055 0.000 1.148 29 N CA 0.868 53.951 53.050 0.056 0.000 0.883 29 N CB 1.599 40.114 38.487 0.047 0.000 1.012 29 N HN 0.361 8.721 8.380 0.100 0.080 0.507 30 D N 1.740 122.181 120.400 0.069 0.000 2.149 30 D HA -0.138 4.536 4.640 0.056 0.000 0.201 30 D C 0.877 177.211 176.300 0.056 0.000 0.972 30 D CA 1.430 55.469 54.000 0.066 0.000 0.835 30 D CB 0.150 41.002 40.800 0.086 0.000 0.966 30 D HN -0.098 8.322 8.370 0.083 0.000 0.476 31 D N -2.575 117.860 120.400 0.059 0.000 2.463 31 D HA -0.419 4.254 4.640 0.054 0.000 0.165 31 D C 0.042 176.373 176.300 0.051 0.000 1.471 31 D CA 2.640 56.671 54.000 0.051 0.000 1.333 31 D CB -0.871 39.952 40.800 0.039 0.000 1.227 31 D HN 0.567 8.976 8.370 0.065 0.000 0.427 32 E N -0.215 120.016 120.200 0.052 0.000 4.556 32 E HA -0.057 4.319 4.350 0.043 0.000 0.530 32 E C -0.028 176.609 176.600 0.062 0.000 1.427 32 E CA 0.262 56.692 56.400 0.050 0.000 3.438 32 E CB 0.384 30.110 29.700 0.042 0.000 1.625 32 E HN -0.109 8.172 8.360 0.050 0.109 0.559 33 T N 1.876 116.464 114.554 0.057 0.000 2.891 33 T HA 0.291 4.687 4.350 0.076 0.000 0.315 33 T C 0.284 175.026 174.700 0.070 0.000 1.054 33 T CA 0.207 62.345 62.100 0.063 0.000 0.958 33 T CB -0.696 68.199 68.868 0.044 0.000 1.008 33 T HN 0.179 8.447 8.240 0.048 0.000 0.521 34 c N 5.427 124.093 118.600 0.109 0.000 2.422 34 c HA -0.208 4.456 4.570 0.156 0.000 0.279 34 c C 1.330 175.446 174.090 0.043 0.000 1.305 34 c CA 1.489 57.908 56.329 0.150 0.000 1.757 34 c CB -0.576 42.088 42.510 0.257 0.000 1.962 34 c HN 0.265 8.569 8.230 0.123 0.000 0.499 35 E N 0.846 121.061 120.200 0.025 0.000 2.274 35 E HA -0.353 3.913 4.350 -0.140 0.000 0.194 35 E C 1.950 178.504 176.600 -0.077 0.000 0.996 35 E CA 2.823 59.192 56.400 -0.052 0.000 0.840 35 E CB -0.606 29.102 29.700 0.014 0.000 0.772 35 E HN 0.151 8.558 8.360 0.079 0.000 0.491 36 E N 0.511 120.688 120.200 -0.040 0.000 2.072 36 E HA -0.269 4.053 4.350 -0.046 0.000 0.190 36 E C 2.319 178.877 176.600 -0.071 0.000 0.982 36 E CA 2.859 59.233 56.400 -0.042 0.000 0.803 36 E CB -0.141 29.553 29.700 -0.011 0.000 0.755 36 E HN -0.562 7.769 8.360 -0.007 0.025 0.453 37 R N -1.790 118.669 120.500 -0.068 0.000 2.081 37 R HA -0.234 4.072 4.340 -0.057 0.000 0.235 37 R C 2.160 178.309 176.300 -0.251 0.000 1.131 37 R CA 1.786 57.833 56.100 -0.088 0.000 0.960 37 R CB -0.393 29.911 30.300 0.006 0.000 0.856 37 R HN -0.661 7.589 8.270 -0.033 0.000 0.436 38 A N -3.711 118.825 122.820 -0.473 0.000 2.238 38 A HA -0.038 3.937 4.320 -0.688 -0.067 0.208 38 A C 0.283 177.663 177.584 -0.340 0.000 1.177 38 A CA 0.170 51.798 52.037 -0.681 0.000 0.804 38 A CB -0.711 17.451 19.000 -1.397 0.000 0.823 38 A HN 0.476 8.259 8.150 -0.417 0.117 0.482 39 A N -0.441 122.257 122.820 -0.204 0.000 1.929 39 A HA -0.234 4.014 4.320 -0.120 0.000 0.216 39 A C 1.402 178.921 177.584 -0.110 0.000 1.176 39 A CA 2.266 54.227 52.037 -0.127 0.000 0.628 39 A CB -0.166 18.785 19.000 -0.081 0.000 0.816 39 A HN -0.180 7.670 8.150 -0.183 0.190 0.444 40 R N -2.868 117.566 120.500 -0.110 0.000 2.075 40 R HA -0.188 4.117 4.340 -0.058 0.000 0.232 40 R C 1.390 177.637 176.300 -0.088 0.000 1.126 40 R CA 2.288 58.341 56.100 -0.079 0.000 0.963 40 R CB 0.532 30.801 30.300 -0.053 0.000 0.858 40 R HN -0.732 7.401 8.270 -0.117 0.067 0.435 41 I N 0.546 121.028 120.570 -0.148 0.000 2.472 41 I HA -0.221 3.913 4.170 -0.059 0.000 0.305 41 I C -0.722 175.314 176.117 -0.134 0.000 1.196 41 I CA 1.010 62.228 61.300 -0.137 0.000 1.613 41 I CB -1.635 36.264 38.000 -0.168 0.000 1.501 41 I HN -0.067 7.920 8.210 -0.196 0.106 0.754 42 K N 3.886 124.241 120.400 -0.075 0.000 2.437 42 K HA 0.110 4.387 4.320 -0.071 0.000 0.205 42 K C -0.001 176.580 176.600 -0.032 0.000 1.026 42 K CA -0.708 55.545 56.287 -0.057 0.000 1.153 42 K CB -0.069 32.403 32.500 -0.046 0.000 0.863 42 K HN -0.353 7.830 8.250 -0.057 0.033 0.502 43 I N -0.674 119.885 120.570 -0.020 0.000 2.286 43 I HA -0.256 3.912 4.170 -0.004 0.000 0.248 43 I C 0.676 176.790 176.117 -0.006 0.000 1.115 43 I CA 0.608 61.906 61.300 -0.004 0.000 1.392 43 I CB -0.432 37.576 38.000 0.012 0.000 1.065 43 I HN 0.114 8.232 8.210 -0.022 0.078 0.418 44 G N -3.710 105.083 108.800 -0.011 0.000 2.547 44 G HA2 0.212 4.163 3.960 -0.016 0.000 0.291 44 G HA3 0.212 4.165 3.960 -0.011 0.000 0.291 44 G C -2.675 172.212 174.900 -0.022 0.000 1.471 44 G CA -0.473 44.618 45.100 -0.015 0.000 0.798 44 G HN -0.910 7.371 8.290 -0.013 0.000 0.504 45 P HA -0.270 4.132 4.420 -0.029 0.000 0.215 45 P C 1.470 178.754 177.300 -0.028 0.000 1.157 45 P CA 2.216 65.300 63.100 -0.028 0.000 0.874 45 P CB 0.462 32.145 31.700 -0.028 0.000 0.790 46 K N -1.386 118.993 120.400 -0.035 0.000 2.147 46 K HA -0.199 4.096 4.320 -0.041 0.000 0.205 46 K C 2.577 179.164 176.600 -0.023 0.000 1.049 46 K CA 3.084 59.346 56.287 -0.041 0.000 0.936 46 K CB -0.453 32.005 32.500 -0.069 0.000 0.722 46 K HN 0.344 8.571 8.250 -0.038 0.000 0.446 47 c N 1.073 119.668 118.600 -0.008 0.000 2.442 47 c HA -0.120 4.463 4.570 0.022 0.000 0.279 47 c C 2.180 176.309 174.090 0.066 0.000 1.237 47 c CA 2.847 59.192 56.329 0.026 0.000 1.722 47 c CB -1.326 41.202 42.510 0.028 0.000 2.056 47 c HN 0.155 8.255 8.230 -0.014 0.121 0.469 48 V N 0.094 120.017 119.914 0.016 0.000 2.282 48 V HA -0.634 3.479 4.120 -0.010 0.000 0.249 48 V C 2.436 178.540 176.094 0.017 0.000 1.057 48 V CA 3.852 66.148 62.300 -0.008 0.000 1.032 48 V CB -1.671 30.112 31.823 -0.066 0.000 0.645 48 V HN -0.047 8.136 8.190 -0.010 0.000 0.447 49 K N 0.055 120.452 120.400 -0.004 0.000 2.009 49 K HA -0.434 3.868 4.320 -0.031 0.000 0.210 49 K C 2.485 179.077 176.600 -0.014 0.000 1.049 49 K CA 3.729 60.006 56.287 -0.017 0.000 0.929 49 K CB -0.427 32.059 32.500 -0.022 0.000 0.714 49 K HN -0.177 8.065 8.250 -0.012 0.000 0.440 50 A N 0.063 122.880 122.820 -0.005 0.000 1.873 50 A HA -0.279 4.023 4.320 -0.030 0.000 0.218 50 A C 1.734 179.309 177.584 -0.015 0.000 1.193 50 A CA 3.009 55.034 52.037 -0.020 0.000 0.629 50 A CB -0.670 18.305 19.000 -0.042 0.000 0.826 50 A HN 0.078 8.225 8.150 -0.006 0.000 0.447 51 F N -0.059 119.830 119.950 -0.103 0.000 2.065 51 F HA -0.352 4.249 4.527 -0.101 -0.134 0.298 51 F C 1.848 177.547 175.800 -0.169 0.000 1.112 51 F CA 3.147 61.080 58.000 -0.113 0.000 1.212 51 F CB 0.141 39.084 39.000 -0.096 0.000 0.975 51 F HN 0.164 8.562 8.300 0.164 0.000 0.476 52 K N -0.193 120.251 120.400 0.073 0.000 2.026 52 K HA -0.460 3.715 4.320 -0.242 0.000 0.208 52 K C 2.089 178.394 176.600 -0.492 0.000 1.048 52 K CA 3.678 59.809 56.287 -0.261 0.000 0.929 52 K CB -0.170 32.170 32.500 -0.266 0.000 0.713 52 K HN 0.344 8.542 8.250 0.098 0.111 0.439 53 D N -0.388 119.868 120.400 -0.240 0.000 2.117 53 D HA -0.189 4.372 4.640 -0.133 0.000 0.198 53 D C 2.250 178.514 176.300 -0.060 0.000 0.982 53 D CA 3.659 57.584 54.000 -0.126 0.000 0.828 53 D CB -0.089 40.694 40.800 -0.029 0.000 0.967 53 D HN -0.393 7.893 8.370 -0.140 0.000 0.464 54 c N 0.349 118.906 118.600 -0.072 0.000 2.413 54 c HA -0.300 4.256 4.570 -0.023 0.000 0.276 54 c C 2.041 176.083 174.090 -0.080 0.000 1.236 54 c CA 4.543 60.831 56.329 -0.068 0.000 1.735 54 c CB -1.568 40.883 42.510 -0.099 0.000 2.031 54 c HN -0.118 8.065 8.230 -0.078 0.000 0.474 55 c N 1.686 120.219 118.600 -0.112 0.000 2.413 55 c HA -0.305 4.390 4.570 -0.035 -0.146 0.276 55 c C 2.199 176.359 174.090 0.116 0.000 1.236 55 c CA 4.001 60.317 56.329 -0.022 0.000 1.735 55 c CB -2.033 40.504 42.510 0.045 0.000 2.031 55 c HN 0.608 8.637 8.230 -0.151 0.111 0.474 56 Y N -1.206 119.113 120.300 0.032 0.000 2.128 56 Y HA -0.343 4.224 4.550 0.028 0.000 0.284 56 Y C 2.521 178.428 175.900 0.013 0.000 1.154 56 Y CA 0.698 58.813 58.100 0.025 0.000 1.149 56 Y CB -1.471 37.005 38.460 0.027 0.000 0.976 56 Y HN -0.170 8.038 8.280 -0.121 0.000 0.505 57 I N -1.086 119.578 120.570 0.156 0.000 2.226 57 I HA -0.498 3.720 4.170 0.080 0.000 0.245 57 I C 2.187 178.335 176.117 0.051 0.000 1.100 57 I CA 1.102 62.451 61.300 0.081 0.000 1.374 57 I CB -1.842 36.189 38.000 0.053 0.000 1.057 57 I HN -0.236 8.061 8.210 0.145 0.000 0.413 58 A N 0.338 123.179 122.820 0.036 0.000 1.902 58 A HA -0.435 3.887 4.320 0.004 0.000 0.217 58 A C 1.922 179.529 177.584 0.039 0.000 1.181 58 A CA 3.517 55.564 52.037 0.017 0.000 0.623 58 A CB -0.692 18.298 19.000 -0.017 0.000 0.818 58 A HN 0.394 8.564 8.150 0.033 0.000 0.443 59 N N -2.042 116.700 118.700 0.070 0.000 2.084 59 N HA -0.352 4.424 4.740 0.060 0.000 0.190 59 N C 2.215 177.754 175.510 0.049 0.000 1.030 59 N CA 3.343 56.435 53.050 0.072 0.000 0.849 59 N CB 0.196 38.751 38.487 0.112 0.000 1.012 59 N HN 0.350 8.673 8.380 0.094 0.113 0.423 60 Q N -1.199 118.631 119.800 0.049 0.000 2.167 60 Q HA -0.229 4.123 4.340 0.019 0.000 0.202 60 Q C 2.915 178.928 176.000 0.021 0.000 0.970 60 Q CA 2.957 58.777 55.803 0.028 0.000 0.855 60 Q CB -0.156 28.597 28.738 0.025 0.000 0.911 60 Q HN -0.223 8.088 8.270 0.070 0.000 0.438 61 V N -2.462 117.465 119.914 0.022 0.000 2.548 61 V HA -0.279 3.848 4.120 0.011 0.000 0.249 61 V C 1.433 177.535 176.094 0.014 0.000 1.055 61 V CA 3.229 65.538 62.300 0.014 0.000 1.065 61 V CB -0.765 31.063 31.823 0.009 0.000 0.681 61 V HN 0.278 8.484 8.190 0.027 0.000 0.462 62 R N 2.700 123.211 120.500 0.019 0.000 2.096 62 R HA -0.072 4.533 4.340 0.017 -0.254 0.235 62 R C 2.352 178.663 176.300 0.018 0.000 1.127 62 R CA 1.733 57.845 56.100 0.020 0.000 0.968 62 R CB -0.634 29.683 30.300 0.027 0.000 0.861 62 R HN 0.181 8.358 8.270 0.024 0.107 0.440 63 A N -2.571 120.259 122.820 0.018 0.000 2.024 63 A HA -0.252 4.076 4.320 0.013 0.000 0.220 63 A C 1.151 178.740 177.584 0.009 0.000 1.164 63 A CA 2.555 54.600 52.037 0.013 0.000 0.643 63 A CB -0.250 18.756 19.000 0.011 0.000 0.806 63 A HN 0.417 8.472 8.150 0.022 0.108 0.451 64 E N -1.021 119.184 120.200 0.009 0.000 2.057 64 E HA -0.068 4.285 4.350 0.005 0.000 0.190 64 E C 0.339 176.943 176.600 0.006 0.000 0.969 64 E CA 0.724 57.128 56.400 0.007 0.000 0.812 64 E CB 1.154 30.857 29.700 0.006 0.000 0.777 64 E HN -0.226 8.018 8.360 0.011 0.122 0.455 65 Q N -2.330 117.475 119.800 0.007 0.000 2.321 65 Q HA 0.364 4.707 4.340 0.006 0.000 0.270 65 Q C -2.016 173.990 176.000 0.009 0.000 1.032 65 Q CA -0.671 55.136 55.803 0.007 0.000 0.784 65 Q CB 3.126 31.867 28.738 0.004 0.000 1.264 65 Q HN 0.283 8.440 8.270 0.009 0.119 0.448 66 S N 0.000 115.705 115.700 0.009 0.000 2.498 66 S HA 0.000 4.471 4.470 0.001 0.000 0.327 66 S CA 0.000 nan 58.200 nan 0.000 1.107 66 S CB 0.000 nan 63.200 nan 0.000 0.593 66 S HN 0.000 nan 8.310 nan 0.000 0.517