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 1daq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSTKLYGDVN DDGKVNSTDA VALKRYVLRS GISINTDNAD LNEDGRVNST DATA SEQUENCE DLGILKRYIL KEIDTLPYKN 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 M HA 0.000 4.484 4.480 0.007 0.000 0.000 1 M C 0.000 176.305 176.300 0.008 0.000 0.000 1 M CA 0.000 55.305 55.300 0.008 0.000 0.000 1 M CB 0.000 32.604 32.600 0.007 0.000 0.000 2 S N 0.443 116.149 115.700 0.010 0.000 2.548 2 S HA 0.574 5.050 4.470 0.010 0.000 0.278 2 S C -1.853 172.756 174.600 0.015 0.000 1.150 2 S CA -0.243 57.963 58.200 0.011 0.000 0.907 2 S CB 2.442 65.647 63.200 0.009 0.000 1.108 2 S HN -0.002 8.315 8.310 0.011 0.000 0.459 3 T N 1.991 116.556 114.554 0.018 0.000 2.840 3 T HA 0.146 4.512 4.350 0.026 0.000 0.317 3 T C -1.856 172.863 174.700 0.031 0.000 1.401 3 T CA -0.138 61.977 62.100 0.026 0.000 1.028 3 T CB 0.997 69.882 68.868 0.029 0.000 1.317 3 T HN -0.052 8.198 8.240 0.016 0.000 0.495 4 K N 3.858 124.284 120.400 0.043 0.000 2.579 4 K HA 0.383 4.730 4.320 0.043 0.000 0.250 4 K C -1.785 174.868 176.600 0.088 0.000 0.952 4 K CA -0.148 56.172 56.287 0.054 0.000 0.857 4 K CB 0.252 32.782 32.500 0.049 0.000 1.123 4 K HN 0.189 8.465 8.250 0.044 0.000 0.433 5 L N -0.769 120.519 121.223 0.109 0.000 2.731 5 L HA 0.393 4.854 4.340 0.202 0.000 0.256 5 L C -2.313 174.695 176.870 0.231 0.000 0.947 5 L CA -0.003 54.934 54.840 0.162 0.000 0.914 5 L CB 2.119 44.249 42.059 0.119 0.000 1.470 5 L HN 0.022 8.306 8.230 0.091 0.000 0.421 6 Y N 3.000 123.344 120.300 0.074 0.000 2.301 6 Y HA 0.133 4.694 4.550 0.019 0.000 0.325 6 Y C -0.924 175.014 175.900 0.063 0.000 1.103 6 Y CA -0.106 58.014 58.100 0.033 0.000 1.182 6 Y CB 1.846 40.284 38.460 -0.037 0.000 1.139 6 Y HN 0.433 8.901 8.280 0.314 0.000 0.443 7 G N 7.486 116.219 108.800 -0.112 0.000 2.520 7 G HA2 -0.353 3.537 3.960 -0.192 0.000 0.264 7 G HA3 -0.353 3.391 3.960 -0.325 0.021 0.264 7 G C -1.985 172.877 174.900 -0.063 0.000 1.140 7 G CA -0.101 44.881 45.100 -0.196 0.000 1.012 7 G HN -0.025 8.283 8.290 0.029 0.000 0.511 8 D N -1.686 118.707 120.400 -0.012 0.000 2.253 8 D HA 0.179 4.766 4.640 0.001 0.055 0.249 8 D C -0.252 176.038 176.300 -0.018 0.000 1.049 8 D CA -1.223 52.778 54.000 0.001 0.000 0.929 8 D CB 2.737 43.554 40.800 0.029 0.000 1.176 8 D HN -0.599 7.775 8.370 0.007 0.000 0.437 9 V N 0.532 120.435 119.914 -0.019 0.000 2.403 9 V HA -0.050 4.054 4.120 -0.026 0.000 0.239 9 V C 0.456 176.554 176.094 0.007 0.000 1.041 9 V CA 2.249 64.538 62.300 -0.018 0.000 1.051 9 V CB 0.683 32.487 31.823 -0.031 0.000 0.704 9 V HN -0.233 8.098 8.190 -0.016 -0.150 0.472 10 N N -4.303 114.402 118.700 0.007 0.000 2.273 10 N HA 0.012 4.763 4.740 0.019 0.000 0.231 10 N C -1.185 174.335 175.510 0.016 0.000 1.134 10 N CA -2.000 51.059 53.050 0.014 0.000 0.856 10 N CB -0.165 38.328 38.487 0.011 0.000 1.068 10 N HN -0.412 7.969 8.380 0.002 0.000 0.510 11 D N -3.406 117.005 120.400 0.018 0.000 2.708 11 D HA -0.279 4.477 4.640 0.029 -0.099 0.236 11 D C -0.761 175.552 176.300 0.022 0.000 1.146 11 D CA 1.418 55.432 54.000 0.024 0.000 0.662 11 D CB -0.805 40.009 40.800 0.025 0.000 1.059 11 D HN -0.336 7.966 8.370 0.016 0.078 0.428 12 D N -3.069 117.341 120.400 0.018 0.000 2.369 12 D HA -0.017 4.632 4.640 0.015 0.000 0.231 12 D C 0.161 176.472 176.300 0.019 0.000 0.967 12 D CA 0.664 54.672 54.000 0.014 0.000 0.905 12 D CB 1.274 42.078 40.800 0.006 0.000 1.044 12 D HN -0.166 8.571 8.370 0.015 -0.359 0.487 13 G N -3.062 105.752 108.800 0.023 0.000 3.611 13 G HA2 0.064 4.052 3.960 0.048 0.000 0.207 13 G HA3 0.064 4.036 3.960 0.021 0.000 0.207 13 G C -2.239 172.696 174.900 0.059 0.000 1.548 13 G CA 0.357 45.479 45.100 0.036 0.000 0.855 13 G HN 0.012 8.651 8.290 0.019 -0.338 0.804 14 K N -3.087 117.331 120.400 0.031 0.000 2.735 14 K HA 0.317 4.750 4.320 0.065 -0.074 0.295 14 K C -2.229 174.366 176.600 -0.008 0.000 1.052 14 K CA -1.143 55.170 56.287 0.043 0.000 0.853 14 K CB 1.742 34.297 32.500 0.093 0.000 1.535 14 K HN -0.709 7.554 8.250 0.007 -0.009 0.383 15 V N 2.979 122.882 119.914 -0.019 0.000 2.353 15 V HA 0.221 4.580 4.120 -0.053 -0.271 0.264 15 V C -1.757 174.303 176.094 -0.058 0.000 1.049 15 V CA -1.191 61.076 62.300 -0.055 0.000 0.896 15 V CB 0.106 31.873 31.823 -0.093 0.000 1.025 15 V HN 0.244 8.435 8.190 0.002 0.000 0.475 16 N N 4.440 123.104 118.700 -0.060 0.000 3.316 16 N HA 0.158 4.861 4.740 -0.063 0.000 0.300 16 N C 0.063 175.543 175.510 -0.050 0.000 1.567 16 N CA -0.880 52.132 53.050 -0.064 0.000 0.821 16 N CB 1.902 40.339 38.487 -0.083 0.000 1.748 16 N HN -0.542 7.936 8.380 -0.054 -0.130 0.603 17 S N 0.291 115.964 115.700 -0.046 0.000 2.392 17 S HA -0.328 4.124 4.470 -0.030 0.000 0.232 17 S C 1.912 176.495 174.600 -0.029 0.000 1.041 17 S CA 3.995 62.175 58.200 -0.034 0.000 1.026 17 S CB -0.346 62.836 63.200 -0.031 0.000 0.845 17 S HN 0.553 8.832 8.310 -0.051 0.000 0.465 18 T N 3.586 118.121 114.554 -0.033 0.000 2.737 18 T HA -0.327 4.010 4.350 -0.021 0.000 0.269 18 T C 1.256 175.944 174.700 -0.020 0.000 1.040 18 T CA 4.843 66.928 62.100 -0.025 0.000 1.142 18 T CB -0.022 68.829 68.868 -0.029 0.000 0.861 18 T HN 0.506 9.192 8.240 -0.040 -0.471 0.456 19 D N 0.218 120.603 120.400 -0.026 0.000 2.395 19 D HA 0.184 4.816 4.640 -0.012 0.000 0.226 19 D C -0.259 176.029 176.300 -0.020 0.000 1.146 19 D CA -0.313 53.674 54.000 -0.022 0.000 0.830 19 D CB -1.080 39.701 40.800 -0.031 0.000 0.958 19 D HN -0.008 8.209 8.370 -0.034 0.133 0.501 20 A N 0.192 123.002 122.820 -0.017 0.000 2.015 20 A HA -0.262 4.047 4.320 -0.018 0.000 0.219 20 A C 0.700 178.286 177.584 0.003 0.000 1.163 20 A CA 3.137 55.167 52.037 -0.012 0.000 0.646 20 A CB -0.190 18.803 19.000 -0.012 0.000 0.806 20 A HN 0.626 8.562 8.150 -0.018 0.204 0.448 21 V N -0.218 119.699 119.914 0.005 0.000 2.220 21 V HA -0.555 3.573 4.120 0.013 0.000 0.246 21 V C 1.271 177.382 176.094 0.028 0.000 1.049 21 V CA 4.300 66.608 62.300 0.013 0.000 1.003 21 V CB -0.309 31.520 31.823 0.010 0.000 0.634 21 V HN -0.263 7.907 8.190 -0.000 0.019 0.444 22 A N -2.701 120.137 122.820 0.031 0.000 2.070 22 A HA -0.237 4.120 4.320 0.062 0.000 0.220 22 A C 1.798 179.438 177.584 0.093 0.000 1.159 22 A CA 2.342 54.414 52.037 0.059 0.000 0.656 22 A CB -0.742 18.290 19.000 0.054 0.000 0.800 22 A HN -0.223 7.938 8.150 0.019 0.000 0.453 23 L N -0.262 120.990 121.223 0.048 0.000 1.973 23 L HA -0.395 3.972 4.340 0.045 0.000 0.208 23 L C 1.362 178.289 176.870 0.094 0.000 1.073 23 L CA 3.393 58.261 54.840 0.046 0.000 0.746 23 L CB -0.127 41.923 42.059 -0.015 0.000 0.891 23 L HN -0.460 7.697 8.230 0.021 0.085 0.433 24 K N -1.170 119.263 120.400 0.056 0.000 2.089 24 K HA -0.509 3.840 4.320 0.048 0.000 0.210 24 K C 2.422 179.060 176.600 0.064 0.000 1.048 24 K CA 3.841 60.158 56.287 0.050 0.000 0.926 24 K CB -0.232 32.285 32.500 0.030 0.000 0.714 24 K HN 0.369 8.535 8.250 0.036 0.105 0.448 25 R N -3.344 117.199 120.500 0.072 0.000 2.115 25 R HA -0.251 4.111 4.340 0.036 0.000 0.226 25 R C 2.550 178.897 176.300 0.077 0.000 1.100 25 R CA 3.007 59.143 56.100 0.060 0.000 0.980 25 R CB -0.188 30.143 30.300 0.051 0.000 0.875 25 R HN -0.533 7.778 8.270 0.071 0.002 0.445 26 Y N 1.175 121.472 120.300 -0.005 0.000 2.243 26 Y HA -0.064 4.672 4.550 -0.005 -0.189 0.293 26 Y C 1.899 177.795 175.900 -0.005 0.000 1.124 26 Y CA 2.723 60.820 58.100 -0.005 0.000 1.159 26 Y CB 0.406 38.862 38.460 -0.007 0.000 1.008 26 Y HN -0.321 7.884 8.280 0.246 0.222 0.527 27 V N -1.864 118.207 119.914 0.261 0.000 2.343 27 V HA -0.572 3.680 4.120 0.219 0.000 0.247 27 V C 2.155 178.293 176.094 0.073 0.000 1.051 27 V CA 3.320 65.718 62.300 0.163 0.000 1.036 27 V CB -0.092 31.792 31.823 0.101 0.000 0.654 27 V HN 0.423 8.622 8.190 0.228 0.127 0.451 28 L N -2.170 119.081 121.223 0.047 0.000 2.046 28 L HA -0.259 4.090 4.340 0.015 0.000 0.208 28 L C 0.197 177.057 176.870 -0.016 0.000 1.077 28 L CA 2.373 57.221 54.840 0.013 0.000 0.747 28 L CB 0.633 42.698 42.059 0.010 0.000 0.896 28 L HN -0.382 7.883 8.230 0.059 0.000 0.432 29 R N -8.724 111.747 120.500 -0.049 0.000 2.888 29 R HA 0.117 4.395 4.340 -0.104 0.000 0.277 29 R C -2.490 173.680 176.300 -0.217 0.000 0.981 29 R CA -1.590 54.446 56.100 -0.107 0.000 0.841 29 R CB 0.412 30.668 30.300 -0.073 0.000 1.405 29 R HN -0.522 7.645 8.270 -0.040 0.079 0.472 30 S N -0.049 115.507 115.700 -0.241 0.000 2.543 30 S HA 0.299 4.478 4.470 -0.484 0.000 0.299 30 S C -0.225 174.274 174.600 -0.169 0.000 1.125 30 S CA 0.102 58.114 58.200 -0.315 0.000 1.098 30 S CB -0.339 62.675 63.200 -0.310 0.000 1.063 30 S HN 0.330 8.533 8.310 -0.177 0.000 0.493 31 G N 5.143 113.865 108.800 -0.131 0.000 2.759 31 G HA2 0.115 4.037 3.960 -0.063 0.000 0.197 31 G HA3 0.115 4.044 3.960 -0.052 0.000 0.197 31 G C -0.652 174.223 174.900 -0.041 0.000 1.067 31 G CA 0.142 45.201 45.100 -0.068 0.000 0.742 31 G HN 0.251 8.455 8.290 -0.143 0.000 0.651 32 I N -1.191 119.362 120.570 -0.028 0.000 3.276 32 I HA 0.334 4.508 4.170 0.007 0.000 0.306 32 I C -1.092 175.037 176.117 0.021 0.000 1.060 32 I CA -0.995 60.312 61.300 0.011 0.000 1.133 32 I CB 1.183 39.209 38.000 0.043 0.000 1.473 32 I HN -0.432 7.754 8.210 -0.040 0.000 0.649 33 S N 1.853 117.578 115.700 0.043 0.000 2.530 33 S HA 0.515 5.014 4.470 0.050 0.000 0.322 33 S C -1.506 173.140 174.600 0.077 0.000 1.085 33 S CA -0.482 57.749 58.200 0.052 0.000 1.096 33 S CB 0.342 63.561 63.200 0.032 0.000 0.988 33 S HN -0.032 8.303 8.310 0.041 0.000 0.466 34 I N -0.348 120.289 120.570 0.112 0.000 2.994 34 I HA 0.547 4.891 4.170 0.066 -0.134 0.306 34 I C -0.990 175.178 176.117 0.085 0.000 1.195 34 I CA -1.539 59.822 61.300 0.101 0.000 1.001 34 I CB 3.696 41.772 38.000 0.127 0.000 1.244 34 I HN 0.033 8.322 8.210 0.132 0.000 0.437 35 N N 3.223 121.950 118.700 0.044 0.000 3.193 35 N HA 0.056 4.822 4.740 0.044 0.000 0.312 35 N C -0.525 174.995 175.510 0.016 0.000 1.261 35 N CA 0.338 53.408 53.050 0.033 0.000 1.208 35 N CB -1.451 37.050 38.487 0.023 0.000 1.471 35 N HN 0.624 9.021 8.380 0.028 0.000 0.548 36 T N 1.302 115.890 114.554 0.056 0.000 3.098 36 T HA -0.272 4.048 4.350 -0.051 0.000 0.266 36 T C 1.521 176.234 174.700 0.022 0.000 1.145 36 T CA 2.127 64.252 62.100 0.042 0.000 1.092 36 T CB 0.207 69.202 68.868 0.212 0.000 0.908 36 T HN -0.004 8.236 8.240 0.104 0.062 0.526 37 D N 1.954 122.373 120.400 0.031 0.000 2.205 37 D HA -0.255 4.407 4.640 0.037 0.000 0.190 37 D C 0.703 177.013 176.300 0.017 0.000 1.002 37 D CA 2.848 56.867 54.000 0.032 0.000 0.848 37 D CB -0.279 40.546 40.800 0.042 0.000 0.975 37 D HN 0.646 8.972 8.370 0.039 0.067 0.449 38 N N -2.625 116.077 118.700 0.003 0.000 2.538 38 N HA 0.105 4.835 4.740 -0.016 0.000 0.291 38 N C -1.826 173.527 175.510 -0.261 0.000 1.323 38 N CA -1.108 51.914 53.050 -0.046 0.000 0.934 38 N CB -1.002 37.587 38.487 0.171 0.000 1.255 38 N HN -0.118 8.269 8.380 0.011 0.000 0.509 39 A N 0.274 122.985 122.820 -0.182 0.000 1.956 39 A HA 0.032 4.200 4.320 -0.253 0.000 0.212 39 A C -0.546 176.904 177.584 -0.223 0.000 1.188 39 A CA 0.570 52.477 52.037 -0.217 0.000 0.675 39 A CB 0.809 19.699 19.000 -0.183 0.000 0.845 39 A HN -0.635 7.280 8.150 -0.108 0.170 0.455 40 D N -2.581 117.721 120.400 -0.164 0.000 2.193 40 D HA 0.098 4.659 4.640 -0.131 0.000 0.249 40 D C -0.801 175.431 176.300 -0.114 0.000 1.034 40 D CA -0.508 53.419 54.000 -0.122 0.000 0.902 40 D CB 2.756 43.516 40.800 -0.066 0.000 1.182 40 D HN -0.647 7.648 8.370 -0.125 0.000 0.436 41 L N 1.565 122.737 121.223 -0.085 0.000 3.606 41 L HA 0.271 4.581 4.340 -0.050 0.000 0.336 41 L C -1.265 175.584 176.870 -0.035 0.000 1.300 41 L CA 0.089 54.893 54.840 -0.060 0.000 1.050 41 L CB -0.067 41.952 42.059 -0.068 0.000 1.439 41 L HN -0.075 8.202 8.230 -0.071 -0.090 0.621 42 N N -1.105 117.579 118.700 -0.028 0.000 2.261 42 N HA 0.106 4.837 4.740 -0.014 0.000 0.241 42 N C -1.597 173.907 175.510 -0.009 0.000 1.374 42 N CA -0.263 52.779 53.050 -0.014 0.000 0.802 42 N CB 0.321 38.805 38.487 -0.005 0.000 1.339 42 N HN 0.127 8.946 8.380 -0.033 -0.459 0.498 43 E N -2.906 117.288 120.200 -0.010 0.000 2.320 43 E HA -0.350 4.180 4.350 0.003 -0.178 0.234 43 E C -1.416 175.189 176.600 0.007 0.000 1.183 43 E CA 1.241 57.642 56.400 0.001 0.000 0.713 43 E CB -1.912 27.790 29.700 0.003 0.000 1.226 43 E HN -0.219 8.323 8.360 -0.017 -0.193 0.382 44 D N -3.188 117.213 120.400 0.001 0.000 2.531 44 D HA 0.183 4.832 4.640 0.016 0.000 0.263 44 D C 0.587 176.898 176.300 0.019 0.000 1.057 44 D CA 0.509 54.513 54.000 0.006 0.000 0.909 44 D CB 1.870 42.664 40.800 -0.010 0.000 1.236 44 D HN 0.328 9.245 8.370 -0.013 -0.555 0.494 45 G N -1.337 107.458 108.800 -0.009 0.000 3.131 45 G HA2 -0.316 3.683 3.960 0.065 0.000 0.198 45 G HA3 -0.316 3.688 3.960 0.073 0.000 0.198 45 G C -1.513 173.248 174.900 -0.231 0.000 1.435 45 G CA 0.778 45.868 45.100 -0.016 0.000 1.016 45 G HN -0.654 7.844 8.290 -0.030 -0.226 0.499 46 R N -1.430 118.927 120.500 -0.238 0.000 4.185 46 R HA 0.155 4.460 4.340 -0.268 -0.126 0.103 46 R C -2.212 173.997 176.300 -0.151 0.000 1.154 46 R CA 0.493 56.430 56.100 -0.272 0.000 0.855 46 R CB 2.327 32.380 30.300 -0.411 0.000 0.964 46 R HN -0.291 7.887 8.270 -0.153 0.000 0.384 47 V N -6.366 113.474 119.914 -0.124 0.000 2.629 47 V HA 0.277 4.365 4.120 -0.054 0.000 0.263 47 V C -1.219 174.847 176.094 -0.047 0.000 0.959 47 V CA -0.821 61.438 62.300 -0.068 0.000 0.869 47 V CB 1.207 32.994 31.823 -0.060 0.000 1.060 47 V HN -0.219 7.884 8.190 -0.145 0.000 0.474 48 N N 5.454 124.135 118.700 -0.031 0.000 2.270 48 N HA -0.188 4.545 4.740 -0.012 0.000 0.181 48 N C 0.352 175.856 175.510 -0.009 0.000 1.016 48 N CA 2.548 55.590 53.050 -0.013 0.000 0.870 48 N CB 0.187 38.672 38.487 -0.003 0.000 0.979 48 N HN 0.532 8.894 8.380 -0.031 0.000 0.431 49 S N -6.864 108.831 115.700 -0.009 0.000 1.409 49 S HA -0.053 4.412 4.470 -0.008 0.000 0.128 49 S C 0.166 174.767 174.600 0.002 0.000 0.536 49 S CA 1.177 59.374 58.200 -0.004 0.000 1.628 49 S CB -0.089 63.111 63.200 -0.001 0.000 0.870 49 S HN -0.241 8.052 8.310 -0.010 0.011 0.292 50 T N 4.415 118.972 114.554 0.004 0.000 2.770 50 T HA -0.215 4.144 4.350 0.016 0.000 0.263 50 T C 1.419 176.132 174.700 0.022 0.000 1.039 50 T CA 4.588 66.697 62.100 0.013 0.000 1.142 50 T CB 0.055 68.931 68.868 0.013 0.000 0.868 50 T HN -0.101 8.140 8.240 0.001 0.000 0.435 51 D N 0.749 121.158 120.400 0.014 0.000 2.137 51 D HA -0.129 4.541 4.640 0.051 0.000 0.202 51 D C 2.086 178.402 176.300 0.027 0.000 0.970 51 D CA 3.618 57.634 54.000 0.027 0.000 0.837 51 D CB -0.544 40.256 40.800 -0.000 0.000 0.981 51 D HN 0.255 8.626 8.370 0.001 0.000 0.475 52 L N -0.504 120.719 121.223 -0.001 0.000 2.054 52 L HA -0.277 4.048 4.340 -0.025 0.000 0.220 52 L C 1.620 178.484 176.870 -0.010 0.000 1.081 52 L CA 2.826 57.657 54.840 -0.015 0.000 0.780 52 L CB -0.858 41.188 42.059 -0.021 0.000 0.893 52 L HN -0.154 8.071 8.230 -0.009 0.000 0.438 53 G N -1.878 106.924 108.800 0.004 0.000 2.511 53 G HA2 -0.397 3.559 3.960 -0.008 0.000 0.216 53 G HA3 -0.397 3.571 3.960 0.013 0.000 0.216 53 G C 1.345 176.260 174.900 0.025 0.000 1.218 53 G CA 1.957 47.061 45.100 0.007 0.000 0.788 53 G HN -0.624 7.679 8.290 0.007 -0.009 0.560 54 I N 1.900 122.510 120.570 0.066 0.000 2.300 54 I HA -0.453 3.786 4.170 0.116 0.000 0.252 54 I C 1.740 177.980 176.117 0.204 0.000 1.119 54 I CA 2.560 63.942 61.300 0.136 0.000 1.384 54 I CB -0.821 37.274 38.000 0.158 0.000 1.062 54 I HN -0.810 7.437 8.210 0.061 0.000 0.426 55 L N 0.234 121.520 121.223 0.104 0.000 1.973 55 L HA -0.416 3.908 4.340 -0.026 0.000 0.208 55 L C 1.832 178.488 176.870 -0.356 0.000 1.073 55 L CA 4.225 59.009 54.840 -0.093 0.000 0.746 55 L CB -1.026 41.007 42.059 -0.044 0.000 0.891 55 L HN 0.758 8.807 8.230 0.071 0.224 0.433 56 K N -2.989 117.305 120.400 -0.176 0.000 2.574 56 K HA -0.300 3.891 4.320 -0.215 0.000 0.193 56 K C 1.519 178.044 176.600 -0.125 0.000 1.035 56 K CA 2.331 58.522 56.287 -0.161 0.000 0.982 56 K CB -0.688 31.757 32.500 -0.092 0.000 0.795 56 K HN 0.103 8.293 8.250 -0.100 0.000 0.491 57 R N -2.970 117.479 120.500 -0.085 0.000 2.087 57 R HA -0.085 4.242 4.340 -0.021 0.000 0.216 57 R C 1.769 178.081 176.300 0.019 0.000 1.114 57 R CA 2.646 58.739 56.100 -0.011 0.000 1.002 57 R CB 1.409 31.736 30.300 0.045 0.000 0.903 57 R HN -0.182 7.907 8.270 -0.069 0.139 0.445 58 Y N -1.480 118.825 120.300 0.010 0.000 2.436 58 Y HA 0.049 4.600 4.550 0.003 0.000 0.288 58 Y C 1.444 177.354 175.900 0.017 0.000 1.112 58 Y CA -0.043 58.065 58.100 0.013 0.000 1.220 58 Y CB 0.631 39.110 38.460 0.031 0.000 1.073 58 Y HN 0.094 8.311 8.280 0.071 0.106 0.552 59 I N -2.262 117.702 120.570 -1.011 0.000 3.083 59 I HA -0.374 3.474 4.170 -0.537 0.000 0.273 59 I C 0.947 176.913 176.117 -0.251 0.000 1.297 59 I CA 1.840 62.697 61.300 -0.739 0.000 1.452 59 I CB -0.400 37.096 38.000 -0.839 0.000 1.078 59 I HN 0.449 7.786 8.210 -1.243 0.127 0.484 60 L N -0.981 120.140 121.223 -0.170 0.000 2.079 60 L HA -0.279 4.008 4.340 -0.088 0.000 0.210 60 L C 0.591 177.439 176.870 -0.036 0.000 1.081 60 L CA 2.563 57.355 54.840 -0.080 0.000 0.752 60 L CB 0.415 42.444 42.059 -0.049 0.000 0.896 60 L HN -0.109 7.839 8.230 -0.179 0.174 0.433 61 K N -5.228 115.170 120.400 -0.003 0.000 2.256 61 K HA -0.092 4.238 4.320 0.017 0.000 0.130 61 K C 0.930 177.569 176.600 0.064 0.000 2.157 61 K CA 0.484 56.784 56.287 0.023 0.000 1.240 61 K CB -0.570 31.938 32.500 0.013 0.000 2.378 61 K HN -0.471 7.781 8.250 0.013 0.006 0.491 62 E N 1.160 121.415 120.200 0.091 0.000 2.333 62 E HA -0.278 4.115 4.350 0.073 0.000 0.200 62 E C -0.604 176.108 176.600 0.187 0.000 1.010 62 E CA 1.393 57.865 56.400 0.119 0.000 0.841 62 E CB -0.028 29.747 29.700 0.125 0.000 0.757 62 E HN -0.003 8.403 8.360 0.076 0.000 0.508 63 I N -0.035 120.701 120.570 0.275 0.000 3.492 63 I HA -0.383 4.184 4.170 0.661 0.000 0.310 63 I C -1.512 174.712 176.117 0.177 0.000 1.254 63 I CA 1.538 63.053 61.300 0.357 0.000 1.378 63 I CB -0.360 37.791 38.000 0.251 0.000 1.457 63 I HN -0.504 7.771 8.210 0.208 0.060 0.524 64 D N 5.883 126.350 120.400 0.113 0.000 1.779 64 D HA 0.069 4.736 4.640 0.046 0.000 0.814 64 D C -0.651 175.632 176.300 -0.027 0.000 0.417 64 D CA 1.453 55.475 54.000 0.038 0.000 1.336 64 D CB 0.717 41.536 40.800 0.031 0.000 1.059 64 D HN 0.137 8.557 8.370 0.082 0.000 0.370 65 T N -0.797 113.725 114.554 -0.055 0.000 3.177 65 T HA 0.218 4.505 4.350 -0.104 0.000 0.262 65 T C -0.390 174.216 174.700 -0.157 0.000 0.959 65 T CA -0.090 61.952 62.100 -0.096 0.000 0.996 65 T CB 2.512 71.337 68.868 -0.072 0.000 1.185 65 T HN -0.465 7.758 8.240 -0.028 0.000 0.486 66 L N 1.374 122.467 121.223 -0.216 0.000 2.895 66 L HA -0.097 4.065 4.340 -0.296 0.000 0.661 66 L C -2.823 173.920 176.870 -0.213 0.000 1.020 66 L CA -0.400 54.223 54.840 -0.363 0.000 1.342 66 L CB 0.043 41.632 42.059 -0.783 0.000 1.851 66 L HN -0.037 8.123 8.230 -0.117 0.000 0.881 67 P HA 0.097 4.100 4.420 -0.695 0.000 0.231 67 P C -1.367 175.719 177.300 -0.356 0.000 1.756 67 P CA -1.091 61.769 63.100 -0.401 0.000 0.990 67 P CB -1.868 29.703 31.700 -0.215 0.000 1.973 68 Y N -4.163 116.136 120.300 -0.003 0.000 2.910 68 Y HA -0.307 4.265 4.550 0.037 0.000 0.358 68 Y C -0.584 175.330 175.900 0.023 0.000 1.293 68 Y CA -0.353 57.759 58.100 0.020 0.000 1.630 68 Y CB -0.484 37.988 38.460 0.020 0.000 1.178 68 Y HN -0.111 7.898 8.280 -0.356 0.058 0.550 69 K N 4.514 124.994 120.400 0.134 0.000 2.536 69 K HA 0.105 4.495 4.320 0.116 0.000 0.269 69 K C -1.479 175.171 176.600 0.084 0.000 0.965 69 K CA -1.550 54.790 56.287 0.089 0.000 0.860 69 K CB 2.951 35.466 32.500 0.025 0.000 1.423 69 K HN -0.193 8.137 8.250 0.134 0.000 0.438 70 N N 0.199 118.939 118.700 0.066 0.000 2.434 70 N HA 0.136 4.909 4.740 0.055 0.000 0.266 70 N C -0.101 175.431 175.510 0.037 0.000 1.223 70 N CA 0.041 53.121 53.050 0.051 0.000 0.972 70 N CB 0.921 39.434 38.487 0.043 0.000 1.207 70 N HN 0.017 8.435 8.380 0.063 0.000 0.525 71 G N 0.000 108.818 108.800 0.030 0.000 0.000 71 G HA2 0.000 nan 3.960 nan 0.000 0.000 71 G HA3 0.000 3.974 3.960 0.023 0.000 0.000 71 G CA 0.000 45.114 45.100 0.023 0.000 0.000 71 G HN 0.000 8.308 8.290 0.030 0.000 0.000