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 1mit_1_A DATA FIRST_RESID 1 DATA SEQUENCE SScPGKSSWP HLVGVGGSVA KAIIERQNPN VKAVILEEGT PVTKDFRcNR DATA SEQUENCE VRIWVNKRGL VVSPPRIG 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 S HA 0.000 4.487 4.470 0.029 0.000 0.327 1 S C 0.000 174.620 174.600 0.034 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 2 S N 3.266 118.983 115.700 0.027 0.000 2.429 2 S HA 0.236 4.731 4.470 0.041 0.000 0.302 2 S C 0.341 174.956 174.600 0.026 0.000 1.115 2 S CA -0.410 57.807 58.200 0.029 0.000 1.095 2 S CB 0.759 63.968 63.200 0.015 0.000 0.987 2 S HN -0.137 8.186 8.310 0.020 0.000 0.474 3 c N 5.083 123.705 118.600 0.037 0.000 2.480 3 c HA 0.156 4.743 4.570 0.028 0.000 0.344 3 c C -1.568 172.536 174.090 0.024 0.000 1.380 3 c CA -1.434 54.915 56.329 0.033 0.000 2.386 3 c CB -0.972 41.566 42.510 0.047 0.000 2.210 3 c HN 0.340 8.599 8.230 0.048 0.000 0.640 4 P HA -0.178 4.243 4.420 0.001 0.000 0.267 4 P C -0.463 176.845 177.300 0.012 0.000 1.200 4 P CA 0.976 64.083 63.100 0.011 0.000 0.772 4 P CB 0.466 32.174 31.700 0.014 0.000 0.855 5 G N 0.617 109.412 108.800 -0.009 0.000 2.756 5 G HA2 -0.285 3.642 3.960 -0.033 0.000 0.678 5 G HA3 -0.285 3.838 3.960 0.014 -0.155 0.678 5 G C -1.457 173.396 174.900 -0.078 0.000 1.349 5 G CA -0.667 44.420 45.100 -0.022 0.000 0.847 5 G HN -0.183 8.096 8.290 -0.017 0.000 0.548 6 K N 0.203 120.496 120.400 -0.177 0.000 2.504 6 K HA -0.246 3.859 4.320 -0.357 0.000 0.278 6 K C -0.483 175.938 176.600 -0.299 0.000 1.025 6 K CA 1.188 57.217 56.287 -0.430 0.000 1.093 6 K CB 0.481 32.386 32.500 -0.990 0.000 0.873 6 K HN 0.222 8.387 8.250 -0.142 0.000 0.483 7 S N 3.124 118.705 115.700 -0.197 0.000 2.503 7 S HA 0.026 4.535 4.470 0.065 0.000 0.217 7 S C -0.789 173.851 174.600 0.066 0.000 0.999 7 S CA 1.228 59.420 58.200 -0.014 0.000 0.914 7 S CB 0.846 64.038 63.200 -0.012 0.000 0.782 7 S HN 0.289 8.468 8.310 -0.219 0.000 0.520 8 S N -2.072 113.586 115.700 -0.070 0.000 2.543 8 S HA 0.260 5.002 4.470 0.421 -0.020 0.273 8 S C -2.219 172.413 174.600 0.052 0.000 1.152 8 S CA -0.642 57.650 58.200 0.153 0.000 0.910 8 S CB 1.899 65.149 63.200 0.084 0.000 1.105 8 S HN -0.455 7.636 8.310 -0.302 0.038 0.465 9 W N 2.335 123.646 121.300 0.017 0.000 2.415 9 W HA 0.256 4.927 4.660 0.018 0.000 0.355 9 W C -1.044 175.500 176.519 0.042 0.000 1.161 9 W CA -1.923 55.436 57.345 0.024 0.000 1.315 9 W CB 0.128 29.602 29.460 0.023 0.000 1.261 9 W HN 0.409 8.894 8.180 0.820 0.187 0.636 10 P HA -0.086 4.404 4.420 0.117 0.000 0.197 10 P C -1.097 176.363 177.300 0.267 0.000 1.043 10 P CA 0.988 64.194 63.100 0.176 0.000 0.815 10 P CB 0.680 32.458 31.700 0.131 0.000 0.666 11 H N -2.128 117.004 119.070 0.103 0.000 2.699 11 H HA 0.217 4.821 4.556 0.081 0.000 0.256 11 H C -0.231 175.138 175.328 0.069 0.000 1.376 11 H CA -0.240 55.854 56.048 0.077 0.000 1.549 11 H CB -0.234 29.559 29.762 0.052 0.000 1.686 11 H HN -0.016 8.408 8.280 0.240 0.000 0.550 12 L N 1.784 123.013 121.223 0.010 0.000 2.611 12 L HA 0.212 4.544 4.340 -0.014 0.000 0.229 12 L C -0.369 176.418 176.870 -0.138 0.000 1.137 12 L CA -0.114 54.703 54.840 -0.039 0.000 0.901 12 L CB -0.370 41.691 42.059 0.003 0.000 1.098 12 L HN 0.269 8.542 8.230 0.072 0.000 0.456 13 V N 1.298 121.039 119.914 -0.288 0.000 2.529 13 V HA -0.097 4.277 4.120 -0.146 -0.342 0.292 13 V C 1.512 177.482 176.094 -0.207 0.000 1.028 13 V CA 1.253 63.400 62.300 -0.255 0.000 1.074 13 V CB -0.293 31.320 31.823 -0.349 0.000 0.958 13 V HN -0.678 7.172 8.190 -0.432 0.081 0.481 14 G N 7.567 116.301 108.800 -0.110 0.000 2.176 14 G HA2 -0.349 3.582 3.960 -0.048 0.000 0.253 14 G HA3 -0.349 3.567 3.960 -0.073 0.000 0.253 14 G C -0.024 174.844 174.900 -0.053 0.000 0.979 14 G CA 0.492 45.550 45.100 -0.070 0.000 0.641 14 G HN 0.028 8.332 8.290 -0.087 -0.067 0.530 15 V N 0.813 120.692 119.914 -0.060 0.000 3.421 15 V HA 0.172 4.276 4.120 -0.027 0.000 0.316 15 V C -0.146 175.928 176.094 -0.032 0.000 1.347 15 V CA -0.699 61.579 62.300 -0.036 0.000 1.183 15 V CB -0.385 31.420 31.823 -0.030 0.000 1.092 15 V HN -0.407 7.662 8.190 -0.080 0.073 0.433 16 G N -2.501 106.276 108.800 -0.038 0.000 2.981 16 G HA2 -0.278 3.661 3.960 -0.035 0.000 0.686 16 G HA3 -0.278 3.664 3.960 -0.030 0.000 0.686 16 G C 1.040 175.912 174.900 -0.047 0.000 1.068 16 G CA -0.290 44.788 45.100 -0.036 0.000 0.806 16 G HN -0.616 7.553 8.290 -0.042 0.096 0.568 17 G N 1.191 109.958 108.800 -0.055 0.000 2.475 17 G HA2 -0.336 3.574 3.960 -0.084 0.000 0.220 17 G HA3 -0.336 3.573 3.960 -0.085 0.000 0.220 17 G C 1.089 175.948 174.900 -0.070 0.000 1.125 17 G CA 1.811 46.865 45.100 -0.075 0.000 0.755 17 G HN 0.505 8.765 8.290 -0.050 0.000 0.565 18 S N 2.724 118.392 115.700 -0.053 0.000 2.349 18 S HA -0.270 4.171 4.470 -0.048 0.000 0.216 18 S C 2.181 176.761 174.600 -0.033 0.000 1.033 18 S CA 2.755 60.930 58.200 -0.042 0.000 1.021 18 S CB -0.548 62.633 63.200 -0.032 0.000 0.968 18 S HN -0.188 8.070 8.310 -0.048 0.023 0.426 19 V N 3.552 123.451 119.914 -0.024 0.000 2.278 19 V HA -0.518 3.600 4.120 -0.002 0.000 0.251 19 V C 2.075 178.163 176.094 -0.009 0.000 1.062 19 V CA 2.821 65.115 62.300 -0.010 0.000 1.038 19 V CB -1.244 30.575 31.823 -0.007 0.000 0.646 19 V HN -0.257 7.918 8.190 -0.025 0.000 0.447 20 A N -1.378 121.422 122.820 -0.033 0.000 1.908 20 A HA -0.391 3.916 4.320 -0.022 0.000 0.218 20 A C 1.724 179.264 177.584 -0.074 0.000 1.181 20 A CA 3.372 55.376 52.037 -0.056 0.000 0.627 20 A CB -0.856 18.086 19.000 -0.096 0.000 0.818 20 A HN 0.064 8.192 8.150 -0.041 -0.003 0.445 21 K N -0.539 119.815 120.400 -0.076 0.000 2.026 21 K HA -0.410 3.841 4.320 -0.115 0.000 0.208 21 K C 1.928 178.516 176.600 -0.020 0.000 1.048 21 K CA 3.362 59.605 56.287 -0.074 0.000 0.929 21 K CB -0.058 32.399 32.500 -0.071 0.000 0.713 21 K HN 0.094 8.107 8.250 -0.072 0.194 0.439 22 A N -1.179 121.640 122.820 -0.002 0.000 1.978 22 A HA -0.265 4.067 4.320 0.020 0.000 0.220 22 A C 2.307 179.933 177.584 0.069 0.000 1.170 22 A CA 2.994 55.046 52.037 0.025 0.000 0.636 22 A CB -0.988 18.024 19.000 0.019 0.000 0.810 22 A HN 0.056 8.198 8.150 -0.013 0.000 0.448 23 I N -1.832 118.796 120.570 0.096 0.000 2.252 23 I HA -0.577 3.692 4.170 0.165 0.000 0.245 23 I C 2.024 178.359 176.117 0.363 0.000 1.102 23 I CA 4.248 65.674 61.300 0.210 0.000 1.385 23 I CB -0.372 37.783 38.000 0.258 0.000 1.064 23 I HN -0.356 7.774 8.210 0.059 0.115 0.414 24 I N -0.473 120.263 120.570 0.276 0.000 2.286 24 I HA -0.611 4.090 4.170 0.884 0.000 0.248 24 I C 2.369 178.640 176.117 0.257 0.000 1.115 24 I CA 4.644 66.151 61.300 0.345 0.000 1.392 24 I CB -0.518 37.449 38.000 -0.055 0.000 1.065 24 I HN -0.343 7.843 8.210 0.092 0.078 0.418 25 E N 0.225 120.505 120.200 0.134 0.000 2.046 25 E HA -0.225 4.177 4.350 0.087 0.000 0.190 25 E C 2.473 179.125 176.600 0.088 0.000 0.982 25 E CA 2.838 59.292 56.400 0.089 0.000 0.800 25 E CB -0.018 29.710 29.700 0.047 0.000 0.756 25 E HN -0.314 8.096 8.360 0.099 0.009 0.449 26 R N -2.406 118.147 120.500 0.089 0.000 2.235 26 R HA -0.199 4.166 4.340 0.042 0.000 0.213 26 R C 2.427 178.759 176.300 0.054 0.000 1.059 26 R CA 2.201 58.337 56.100 0.060 0.000 0.997 26 R CB -0.003 30.328 30.300 0.053 0.000 0.884 26 R HN 0.017 8.239 8.270 0.098 0.107 0.462 27 Q N -3.974 115.885 119.800 0.099 0.000 2.297 27 Q HA 0.032 4.339 4.340 -0.055 0.000 0.203 27 Q C -0.388 175.606 176.000 -0.009 0.000 0.931 27 Q CA 0.939 56.743 55.803 0.002 0.000 0.885 27 Q CB 1.254 29.975 28.738 -0.028 0.000 0.991 27 Q HN 0.137 8.280 8.270 0.177 0.234 0.498 28 N N -2.013 116.750 118.700 0.105 0.000 2.701 28 N HA 0.384 5.141 4.740 0.029 0.000 0.258 28 N C -2.403 173.164 175.510 0.094 0.000 1.262 28 N CA -2.190 50.913 53.050 0.089 0.000 0.780 28 N CB 0.851 39.433 38.487 0.159 0.000 1.380 28 N HN -0.184 8.193 8.380 0.174 0.107 0.548 29 P HA -0.020 4.506 4.420 0.048 -0.077 0.229 29 P C -0.703 176.623 177.300 0.043 0.000 1.150 29 P CA 1.222 64.349 63.100 0.044 0.000 0.765 29 P CB 0.249 31.965 31.700 0.027 0.000 0.783 30 N N -3.764 114.965 118.700 0.049 0.000 2.280 30 N HA 0.105 4.866 4.740 0.035 0.000 0.192 30 N C -0.855 174.689 175.510 0.057 0.000 1.109 30 N CA 0.602 53.679 53.050 0.044 0.000 0.855 30 N CB 1.090 39.600 38.487 0.039 0.000 0.974 30 N HN -0.640 7.874 8.380 0.055 -0.101 0.482 31 V N -6.323 113.637 119.914 0.077 0.000 2.604 31 V HA 0.412 4.692 4.120 0.057 -0.126 0.305 31 V C -1.997 174.126 176.094 0.048 0.000 1.043 31 V CA -2.865 59.481 62.300 0.077 0.000 0.888 31 V CB 2.299 34.210 31.823 0.146 0.000 0.995 31 V HN -0.336 7.718 8.190 0.087 0.189 0.429 32 K N 4.322 124.730 120.400 0.013 0.000 2.144 32 K HA 0.171 4.491 4.320 -0.001 0.000 0.270 32 K C -0.925 175.644 176.600 -0.053 0.000 1.005 32 K CA -2.416 53.864 56.287 -0.013 0.000 0.932 32 K CB 2.087 34.577 32.500 -0.017 0.000 1.021 32 K HN 0.081 8.241 8.250 0.012 0.097 0.462 33 A N 5.287 128.068 122.820 -0.066 0.000 2.294 33 A HA 0.319 4.677 4.320 -0.166 -0.138 0.316 33 A C -0.875 176.628 177.584 -0.134 0.000 1.359 33 A CA -1.310 50.655 52.037 -0.120 0.000 0.956 33 A CB 0.178 19.118 19.000 -0.100 0.000 1.155 33 A HN 0.511 8.635 8.150 -0.044 0.000 0.544 34 V N 5.799 125.611 119.914 -0.168 0.000 2.716 34 V HA 0.195 4.216 4.120 -0.166 0.000 0.304 34 V C -1.281 174.644 176.094 -0.280 0.000 1.053 34 V CA -0.778 61.403 62.300 -0.199 0.000 0.984 34 V CB 2.073 33.785 31.823 -0.186 0.000 1.021 34 V HN 0.655 8.629 8.190 -0.182 0.106 0.467 35 I N 2.019 122.395 120.570 -0.323 0.000 2.540 35 I HA 0.574 4.650 4.170 -0.406 -0.149 0.280 35 I C -0.989 174.833 176.117 -0.491 0.000 1.083 35 I CA -0.781 60.297 61.300 -0.369 0.000 1.080 35 I CB 0.647 38.513 38.000 -0.223 0.000 1.205 35 I HN -0.131 7.909 8.210 -0.283 0.000 0.459 36 L N 4.923 125.621 121.223 -0.876 0.000 2.354 36 L HA 0.499 4.529 4.340 -0.516 0.000 0.264 36 L C -0.606 175.914 176.870 -0.583 0.000 1.008 36 L CA -2.254 52.037 54.840 -0.916 0.000 0.819 36 L CB 2.979 44.093 42.059 -1.576 0.000 1.339 36 L HN 0.789 8.314 8.230 -1.175 0.000 0.420 37 E N 0.630 120.732 120.200 -0.163 0.000 2.376 37 E HA -0.150 4.388 4.350 0.123 -0.114 0.266 37 E C -0.250 176.680 176.600 0.551 0.000 1.009 37 E CA 0.171 56.656 56.400 0.142 0.000 0.902 37 E CB 0.687 30.438 29.700 0.085 0.000 0.972 37 E HN 0.229 8.483 8.360 -0.177 0.000 0.439 38 E N 5.744 126.278 120.200 0.556 0.000 2.877 38 E HA -0.431 4.175 4.350 0.428 0.000 0.230 38 E C -0.200 176.536 176.600 0.228 0.000 1.126 38 E CA 2.021 58.656 56.400 0.391 0.000 0.946 38 E CB -0.735 29.050 29.700 0.142 0.000 0.965 38 E HN 0.090 8.564 8.360 0.374 0.111 0.529 39 G N 4.123 113.087 108.800 0.274 0.000 2.738 39 G HA2 -0.175 3.801 3.960 0.026 0.000 0.195 39 G HA3 -0.175 3.866 3.960 0.135 0.000 0.195 39 G C -0.423 174.653 174.900 0.293 0.000 1.001 39 G CA -0.449 44.750 45.100 0.164 0.000 0.759 39 G HN -0.394 8.126 8.290 0.384 0.000 0.494 40 T N 6.213 121.115 114.554 0.580 0.000 2.738 40 T HA -0.080 4.387 4.350 0.195 0.000 0.277 40 T C -1.592 173.315 174.700 0.345 0.000 0.981 40 T CA 0.512 62.823 62.100 0.353 0.000 1.211 40 T CB -0.190 68.761 68.868 0.137 0.000 0.932 40 T HN 0.042 8.770 8.240 0.982 0.101 0.522 41 P HA -0.105 4.383 4.420 0.112 0.000 0.257 41 P C -1.452 175.928 177.300 0.133 0.000 1.269 41 P CA 0.177 63.351 63.100 0.125 0.000 1.122 41 P CB -0.856 30.887 31.700 0.071 0.000 1.285 42 V N 3.120 123.141 119.914 0.178 0.000 3.285 42 V HA 0.401 4.593 4.120 0.121 0.000 0.302 42 V C 0.030 176.181 176.094 0.094 0.000 1.247 42 V CA -2.531 59.867 62.300 0.164 0.000 1.035 42 V CB 0.435 32.438 31.823 0.300 0.000 1.223 42 V HN -0.496 7.812 8.190 0.198 0.000 0.475 43 T N 0.873 115.480 114.554 0.088 0.000 2.667 43 T HA 0.007 4.364 4.350 0.012 0.000 0.305 43 T C 0.265 174.927 174.700 -0.063 0.000 1.022 43 T CA -0.365 61.749 62.100 0.024 0.000 0.995 43 T CB 0.525 69.421 68.868 0.046 0.000 1.026 43 T HN -0.153 8.162 8.240 0.125 0.000 0.527 44 K N -0.740 119.592 120.400 -0.114 0.000 2.329 44 K HA -0.001 4.138 4.320 -0.303 0.000 0.198 44 K C -0.134 176.266 176.600 -0.334 0.000 1.085 44 K CA 0.256 56.403 56.287 -0.234 0.000 0.961 44 K CB 0.551 32.963 32.500 -0.146 0.000 0.971 44 K HN 0.091 8.299 8.250 -0.069 0.000 0.502 45 D N 0.300 120.600 120.400 -0.167 0.000 2.350 45 D HA -0.019 4.544 4.640 -0.129 0.000 0.249 45 D C -0.946 175.357 176.300 0.005 0.000 1.119 45 D CA 0.526 54.468 54.000 -0.097 0.000 0.886 45 D CB 0.329 41.123 40.800 -0.010 0.000 1.195 45 D HN -0.384 7.929 8.370 -0.096 0.000 0.437 46 F N -0.117 119.850 119.950 0.028 0.000 2.425 46 F HA 0.216 4.770 4.527 0.046 0.000 0.331 46 F C -0.104 175.718 175.800 0.037 0.000 1.085 46 F CA -1.222 56.800 58.000 0.038 0.000 1.028 46 F CB 1.937 40.958 39.000 0.036 0.000 1.177 46 F HN 0.031 8.392 8.300 0.101 0.000 0.487 47 R N 0.838 121.487 120.500 0.249 0.000 2.562 47 R HA 0.274 4.690 4.340 0.128 0.000 0.298 47 R C -0.489 175.860 176.300 0.081 0.000 0.961 47 R CA -1.339 54.839 56.100 0.131 0.000 0.881 47 R CB 2.545 32.907 30.300 0.103 0.000 1.159 47 R HN 0.103 8.524 8.270 0.252 0.000 0.450 48 c N 1.701 120.348 118.600 0.079 0.000 2.443 48 c HA -0.213 4.399 4.570 0.071 0.000 0.290 48 c C -0.466 173.667 174.090 0.072 0.000 1.476 48 c CA 0.749 57.122 56.329 0.073 0.000 1.772 48 c CB -1.682 40.871 42.510 0.072 0.000 1.714 48 c HN 0.753 9.033 8.230 0.083 0.000 0.562 49 N N -4.219 114.517 118.700 0.059 0.000 2.321 49 N HA -0.065 4.765 4.740 0.069 -0.049 0.242 49 N C -1.172 174.359 175.510 0.036 0.000 1.141 49 N CA -0.186 52.897 53.050 0.054 0.000 0.864 49 N CB 0.013 38.528 38.487 0.047 0.000 1.100 49 N HN -0.227 8.094 8.380 0.059 0.094 0.510 50 R N -0.958 119.549 120.500 0.013 0.000 2.810 50 R HA 0.257 4.803 4.340 -0.025 -0.221 0.280 50 R C -2.055 174.175 176.300 -0.117 0.000 1.517 50 R CA -0.409 55.672 56.100 -0.032 0.000 1.063 50 R CB 2.458 32.754 30.300 -0.007 0.000 1.275 50 R HN -0.252 7.940 8.270 0.016 0.088 0.464 51 V N 5.308 125.127 119.914 -0.158 0.000 2.381 51 V HA -0.068 3.862 4.120 -0.317 0.000 0.257 51 V C -1.234 174.696 176.094 -0.274 0.000 1.057 51 V CA -0.881 61.230 62.300 -0.315 0.000 1.013 51 V CB 0.573 32.058 31.823 -0.563 0.000 1.069 51 V HN 0.600 8.723 8.190 -0.112 0.000 0.484 52 R N 8.809 129.158 120.500 -0.251 0.000 2.351 52 R HA 0.075 4.329 4.340 -0.142 0.000 0.321 52 R C -0.981 175.332 176.300 0.021 0.000 1.182 52 R CA -0.922 55.122 56.100 -0.093 0.000 1.011 52 R CB -0.839 29.490 30.300 0.049 0.000 1.048 52 R HN -0.186 7.877 8.270 -0.345 0.000 0.490 53 I N 5.150 125.626 120.570 -0.156 0.000 2.472 53 I HA -0.102 4.084 4.170 0.028 0.000 0.290 53 I C -1.206 174.802 176.117 -0.182 0.000 1.016 53 I CA -0.006 61.241 61.300 -0.088 0.000 1.348 53 I CB 1.079 38.969 38.000 -0.184 0.000 1.417 53 I HN 0.502 8.458 8.210 -0.240 0.110 0.521 54 W N 3.694 124.939 121.300 -0.090 0.000 2.975 54 W HA 0.882 5.665 4.660 -0.047 -0.151 0.342 54 W C -1.182 175.307 176.519 -0.049 0.000 1.168 54 W CA -1.319 55.994 57.345 -0.053 0.000 1.141 54 W CB 4.228 33.670 29.460 -0.030 0.000 1.445 54 W HN 0.138 8.478 8.180 0.266 0.000 0.560 55 V N -2.373 117.647 119.914 0.177 0.000 2.448 55 V HA 0.569 4.908 4.120 0.065 -0.180 0.295 55 V C -0.951 175.210 176.094 0.112 0.000 1.025 55 V CA -3.309 59.044 62.300 0.089 0.000 0.859 55 V CB 2.177 34.014 31.823 0.024 0.000 0.988 55 V HN 0.230 8.546 8.190 0.209 0.000 0.431 56 N N 6.296 125.042 118.700 0.077 0.000 2.514 56 N HA 0.124 4.913 4.740 0.081 0.000 0.277 56 N C 0.976 176.513 175.510 0.044 0.000 1.126 56 N CA -1.390 51.697 53.050 0.063 0.000 0.978 56 N CB 1.169 39.681 38.487 0.043 0.000 1.106 56 N HN -0.044 8.370 8.380 0.057 0.000 0.461 57 K N 3.474 123.900 120.400 0.043 0.000 2.304 57 K HA -0.396 3.942 4.320 0.031 0.000 0.204 57 K C 0.512 177.125 176.600 0.021 0.000 1.044 57 K CA 2.378 58.684 56.287 0.031 0.000 0.932 57 K CB -0.860 31.657 32.500 0.028 0.000 0.735 57 K HN 0.493 8.774 8.250 0.050 0.000 0.468 58 R N -4.074 116.439 120.500 0.021 0.000 2.355 58 R HA -0.168 4.180 4.340 0.014 0.000 0.219 58 R C 0.465 176.772 176.300 0.011 0.000 1.107 58 R CA 0.149 56.258 56.100 0.015 0.000 1.021 58 R CB -0.942 29.368 30.300 0.016 0.000 0.852 58 R HN -0.416 7.814 8.270 0.025 0.054 0.475 59 G N -1.351 107.456 108.800 0.012 0.000 2.203 59 G HA2 -0.407 3.556 3.960 0.006 0.000 0.231 59 G HA3 -0.407 3.555 3.960 0.004 0.000 0.231 59 G C -1.538 173.363 174.900 0.002 0.000 1.058 59 G CA 0.221 45.325 45.100 0.006 0.000 0.781 59 G HN 0.252 8.332 8.290 0.017 0.221 0.496 60 L N -3.025 118.201 121.223 0.004 0.000 2.322 60 L HA 0.376 4.709 4.340 -0.013 0.000 0.252 60 L C -1.558 175.310 176.870 -0.004 0.000 1.055 60 L CA -1.456 53.380 54.840 -0.006 0.000 0.849 60 L CB 4.254 46.309 42.059 -0.007 0.000 1.446 60 L HN -0.462 7.932 8.230 0.012 -0.157 0.416 61 V N 1.896 121.797 119.914 -0.021 0.000 2.311 61 V HA 0.146 4.345 4.120 -0.001 -0.079 0.275 61 V C -0.649 175.434 176.094 -0.018 0.000 1.022 61 V CA -1.231 61.057 62.300 -0.020 0.000 0.830 61 V CB -0.026 31.770 31.823 -0.045 0.000 1.012 61 V HN 0.271 8.518 8.190 -0.035 -0.078 0.452 62 V N 6.087 126.018 119.914 0.030 0.000 2.223 62 V HA 0.234 4.353 4.120 -0.001 0.000 0.249 62 V C -0.991 175.130 176.094 0.046 0.000 1.233 62 V CA -1.920 60.401 62.300 0.036 0.000 1.131 62 V CB -2.625 29.239 31.823 0.068 0.000 1.298 62 V HN 0.580 8.726 8.190 0.063 0.082 0.498 63 S N 7.977 123.667 115.700 -0.015 0.000 2.399 63 S HA 0.262 4.715 4.470 -0.028 0.000 0.301 63 S C -1.634 172.940 174.600 -0.043 0.000 1.093 63 S CA -2.422 55.744 58.200 -0.056 0.000 1.077 63 S CB -0.515 62.607 63.200 -0.130 0.000 0.980 63 S HN -0.391 7.891 8.310 -0.046 0.000 0.494 64 P HA 0.071 4.506 4.420 0.025 0.000 0.258 64 P C -1.080 176.217 177.300 -0.006 0.000 1.214 64 P CA -1.386 61.705 63.100 -0.015 0.000 0.872 64 P CB -0.345 31.328 31.700 -0.045 0.000 0.890 65 P HA -0.054 4.604 4.420 0.367 -0.018 0.274 65 P C -1.670 175.815 177.300 0.309 0.000 1.370 65 P CA -0.010 63.249 63.100 0.266 0.000 0.760 65 P CB -0.682 31.166 31.700 0.247 0.000 1.308 66 R N -3.905 116.714 120.500 0.199 0.000 2.510 66 R HA 0.298 4.970 4.340 0.264 -0.173 0.287 66 R C -0.958 175.417 176.300 0.125 0.000 1.084 66 R CA -1.669 54.544 56.100 0.189 0.000 0.934 66 R CB 1.099 31.467 30.300 0.113 0.000 1.201 66 R HN -0.332 7.832 8.270 0.099 0.165 0.431 67 I N 4.414 125.097 120.570 0.187 0.000 2.764 67 I HA 0.014 4.166 4.170 -0.030 0.000 0.294 67 I C -0.269 175.887 176.117 0.064 0.000 1.045 67 I CA -0.366 60.986 61.300 0.086 0.000 1.340 67 I CB 1.745 39.850 38.000 0.175 0.000 1.436 67 I HN -0.050 8.329 8.210 0.281 0.000 0.567 68 G N 0.000 108.821 108.800 0.035 0.000 0.000 68 G HA2 0.000 nan 3.960 nan 0.000 0.000 68 G HA3 0.000 4.083 3.960 0.205 0.000 0.000 68 G CA 0.000 45.173 45.100 0.122 0.000 0.000 68 G HN 0.000 8.262 8.290 -0.047 0.000 0.000