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 2jtk_1_A DATA FIRST_RESID 172 DATA SEQUENCE MPHIKGHEGD PcLRSSDcID GFccARHFWT KIcKPVLHQG EVcTKQRKKG DATA SEQUENCE SHGLEIFQRc DcAKGLScKV WKDATYSSKA RLHVcQKI 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 172 M HA 0.000 4.457 4.480 -0.038 0.000 0.227 172 M C 0.000 176.266 176.300 -0.057 0.000 1.140 172 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 172 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 173 P HA 0.134 4.376 4.420 -0.296 0.000 0.288 173 P C -1.007 176.218 177.300 -0.125 0.000 1.291 173 P CA -0.607 62.373 63.100 -0.201 0.000 0.766 173 P CB 0.784 32.370 31.700 -0.190 0.000 1.242 174 H N -1.735 117.333 119.070 -0.003 0.000 3.325 174 H HA -0.217 4.342 4.556 0.005 0.000 0.242 174 H C -0.242 175.081 175.328 -0.009 0.000 1.117 174 H CA -0.109 55.938 56.048 -0.001 0.000 1.470 174 H CB -1.064 28.698 29.762 -0.000 0.000 1.573 174 H HN 0.036 7.896 8.280 -0.699 0.000 0.501 175 I N 5.218 125.845 120.570 0.094 0.000 2.352 175 I HA 0.067 4.249 4.170 0.020 0.000 0.290 175 I C -1.661 174.479 176.117 0.038 0.000 1.036 175 I CA -0.759 60.566 61.300 0.042 0.000 1.336 175 I CB 0.876 38.892 38.000 0.027 0.000 1.407 175 I HN -0.213 8.057 8.210 0.100 0.000 0.497 176 K N 7.688 128.089 120.400 0.003 0.000 2.127 176 K HA 0.083 4.408 4.320 0.009 0.000 0.240 176 K C -1.042 175.544 176.600 -0.024 0.000 1.024 176 K CA -0.403 55.874 56.287 -0.017 0.000 0.918 176 K CB 1.395 33.860 32.500 -0.059 0.000 1.108 176 K HN -0.166 8.074 8.250 -0.016 0.000 0.485 177 G N -2.015 106.751 108.800 -0.056 0.000 2.664 177 G HA2 -0.061 3.911 3.960 0.021 0.000 0.216 177 G HA3 -0.061 3.884 3.960 -0.025 0.000 0.216 177 G C -0.541 174.315 174.900 -0.074 0.000 1.243 177 G CA -0.056 45.017 45.100 -0.046 0.000 0.859 177 G HN -0.076 8.245 8.290 -0.096 -0.088 0.574 178 H N -1.218 117.513 119.070 -0.564 0.000 3.080 178 H HA -0.212 3.950 4.556 -0.656 0.000 0.254 178 H C -1.315 173.910 175.328 -0.172 0.000 1.179 178 H CA 0.453 56.236 56.048 -0.441 0.000 1.144 178 H CB -0.639 28.986 29.762 -0.228 0.000 1.261 178 H HN -0.054 7.721 8.280 -0.841 0.000 0.333 179 E N -2.403 117.819 120.200 0.038 0.000 2.937 179 E HA -0.461 4.263 4.350 0.234 -0.233 0.152 179 E C -0.389 176.260 176.600 0.082 0.000 1.769 179 E CA 0.627 57.130 56.400 0.173 0.000 0.688 179 E CB -1.004 28.828 29.700 0.220 0.000 1.091 179 E HN -0.014 8.283 8.360 -0.020 0.051 0.362 180 G N 1.310 110.145 108.800 0.057 0.000 2.263 180 G HA2 -0.223 3.743 3.960 0.010 0.000 0.207 180 G HA3 -0.223 3.758 3.960 0.034 0.000 0.207 180 G C -1.651 173.264 174.900 0.024 0.000 1.072 180 G CA -0.178 44.939 45.100 0.030 0.000 0.800 180 G HN -0.203 8.127 8.290 0.067 0.000 0.491 181 D N 0.115 120.531 120.400 0.026 0.000 2.780 181 D HA 0.421 5.067 4.640 0.010 0.000 0.242 181 D C -2.440 173.875 176.300 0.025 0.000 1.135 181 D CA -2.753 51.258 54.000 0.018 0.000 0.859 181 D CB 1.875 42.681 40.800 0.010 0.000 1.530 181 D HN -0.528 7.864 8.370 0.036 0.000 0.493 182 P HA 0.304 4.991 4.420 0.034 -0.247 0.271 182 P C -0.864 176.455 177.300 0.032 0.000 1.226 182 P CA -0.732 62.386 63.100 0.029 0.000 0.765 182 P CB 0.493 32.208 31.700 0.024 0.000 0.835 183 c N 0.581 119.205 118.600 0.040 0.000 2.614 183 c HA 0.254 4.849 4.570 0.043 0.000 0.320 183 c C -0.852 173.264 174.090 0.043 0.000 1.200 183 c CA -2.511 53.846 56.329 0.046 0.000 1.700 183 c CB 3.398 45.945 42.510 0.061 0.000 2.275 183 c HN -0.198 8.057 8.230 0.042 0.000 0.492 184 L N -5.618 115.632 121.223 0.044 0.000 3.606 184 L HA 0.461 4.825 4.340 0.040 0.000 0.336 184 L C -1.125 175.773 176.870 0.047 0.000 1.300 184 L CA 0.137 55.001 54.840 0.041 0.000 1.050 184 L CB 0.499 42.576 42.059 0.031 0.000 1.439 184 L HN 0.010 8.420 8.230 0.047 -0.152 0.621 185 R N 0.046 120.579 120.500 0.056 0.000 2.930 185 R HA 0.201 4.573 4.340 0.053 0.000 0.257 185 R C 1.286 177.626 176.300 0.068 0.000 1.107 185 R CA -2.026 54.109 56.100 0.058 0.000 0.999 185 R CB 1.712 32.047 30.300 0.058 0.000 1.209 185 R HN -0.649 7.657 8.270 0.059 0.000 0.486 186 S N 1.423 117.160 115.700 0.063 0.000 2.420 186 S HA -0.199 4.316 4.470 0.076 0.000 0.237 186 S C 0.534 175.178 174.600 0.073 0.000 1.023 186 S CA 2.885 61.125 58.200 0.066 0.000 0.991 186 S CB 0.277 63.507 63.200 0.051 0.000 0.792 186 S HN 0.499 8.842 8.310 0.056 0.000 0.488 187 S N -1.538 114.204 115.700 0.071 0.000 4.207 187 S HA 0.083 4.606 4.470 0.088 0.000 0.177 187 S C -1.281 173.369 174.600 0.083 0.000 0.981 187 S CA 0.238 58.485 58.200 0.078 0.000 1.097 187 S CB 1.397 64.637 63.200 0.067 0.000 1.525 187 S HN -0.631 7.675 8.310 0.066 0.044 0.686 188 D N 1.134 121.578 120.400 0.074 0.000 2.708 188 D HA -0.216 4.470 4.640 0.077 0.000 0.236 188 D C -2.076 174.270 176.300 0.077 0.000 1.146 188 D CA 1.253 55.297 54.000 0.074 0.000 0.662 188 D CB -1.313 39.528 40.800 0.068 0.000 1.059 188 D HN 0.266 8.676 8.370 0.067 0.000 0.428 189 c N -5.395 113.257 118.600 0.088 0.000 3.285 189 c HA 0.230 4.819 4.570 0.070 0.023 0.320 189 c C -1.278 172.870 174.090 0.096 0.000 1.411 189 c CA -2.103 54.290 56.329 0.106 0.000 1.429 189 c CB 3.670 46.295 42.510 0.192 0.000 1.812 189 c HN -0.191 8.085 8.230 0.084 0.004 0.454 190 I N 0.441 121.049 120.570 0.064 0.000 3.141 190 I HA -0.293 3.887 4.170 0.018 0.000 0.295 190 I C 1.426 177.633 176.117 0.149 0.000 1.252 190 I CA 0.785 62.115 61.300 0.050 0.000 1.406 190 I CB 0.545 38.474 38.000 -0.118 0.000 1.333 190 I HN -0.049 8.217 8.210 -0.002 -0.057 0.594 191 D N 4.125 124.588 120.400 0.105 0.000 2.203 191 D HA -0.254 4.427 4.640 0.069 0.000 0.199 191 D C 0.907 177.289 176.300 0.136 0.000 0.997 191 D CA 3.139 57.196 54.000 0.094 0.000 0.863 191 D CB -0.136 40.702 40.800 0.064 0.000 0.928 191 D HN 0.384 8.797 8.370 0.072 0.000 0.458 192 G N -4.052 104.886 108.800 0.230 0.000 4.044 192 G HA2 0.098 4.133 3.960 0.124 0.000 0.297 192 G HA3 0.098 4.179 3.960 0.202 0.000 0.297 192 G C -2.099 172.966 174.900 0.275 0.000 1.101 192 G CA -0.370 44.860 45.100 0.218 0.000 0.884 192 G HN -0.289 8.137 8.290 0.276 0.030 0.538 193 F N -0.495 119.476 119.950 0.034 0.000 2.620 193 F HA 0.343 4.892 4.527 0.037 0.000 0.320 193 F C -1.724 174.102 175.800 0.043 0.000 1.069 193 F CA -1.015 57.008 58.000 0.039 0.000 0.953 193 F CB 4.439 43.464 39.000 0.042 0.000 1.322 193 F HN -0.242 8.105 8.300 0.350 0.163 0.479 194 c N 1.324 120.030 118.600 0.177 0.000 2.698 194 c HA 0.409 5.060 4.570 0.136 0.000 0.309 194 c C -2.076 172.101 174.090 0.144 0.000 1.186 194 c CA -1.831 54.577 56.329 0.131 0.000 1.474 194 c CB 2.823 45.379 42.510 0.077 0.000 2.020 194 c HN 0.968 9.274 8.230 0.126 0.000 0.474 195 c N 7.897 126.576 118.600 0.131 0.000 2.585 195 c HA 0.221 4.865 4.570 0.123 0.000 0.406 195 c C -1.044 173.122 174.090 0.126 0.000 1.312 195 c CA -0.509 55.892 56.329 0.121 0.000 1.924 195 c CB -0.873 41.700 42.510 0.105 0.000 2.578 195 c HN 0.580 8.883 8.230 0.122 0.000 0.580 196 A N 8.009 130.897 122.820 0.113 0.000 2.344 196 A HA 0.418 4.836 4.320 0.163 0.000 0.307 196 A C -1.801 175.833 177.584 0.084 0.000 1.151 196 A CA -2.053 50.061 52.037 0.127 0.000 0.842 196 A CB 3.375 22.461 19.000 0.143 0.000 1.350 196 A HN 0.591 8.799 8.150 0.097 0.000 0.459 197 R N -1.825 118.695 120.500 0.033 0.000 2.294 197 R HA 0.292 4.607 4.340 -0.041 0.000 0.319 197 R C -1.582 174.779 176.300 0.101 0.000 0.984 197 R CA -1.516 54.539 56.100 -0.074 0.000 0.861 197 R CB 1.544 31.561 30.300 -0.473 0.000 1.104 197 R HN -0.074 8.230 8.270 0.057 0.000 0.451 198 H N 4.503 123.554 119.070 -0.032 0.000 2.679 198 H HA 0.195 4.795 4.556 0.073 0.000 0.367 198 H C -0.477 174.867 175.328 0.027 0.000 1.162 198 H CA -0.839 55.239 56.048 0.050 0.000 1.181 198 H CB 3.088 32.923 29.762 0.122 0.000 1.693 198 H HN -0.378 7.988 8.280 0.144 0.000 0.538 199 F N 2.352 122.129 119.950 -0.289 0.000 2.015 199 F HA -0.406 3.937 4.527 -0.306 0.000 0.297 199 F C 1.838 177.490 175.800 -0.247 0.000 1.141 199 F CA 3.641 61.402 58.000 -0.398 0.000 1.192 199 F CB 0.054 38.612 39.000 -0.737 0.000 0.957 199 F HN 0.287 8.580 8.300 -0.012 0.000 0.491 200 W N -3.672 117.768 121.300 0.233 0.000 2.301 200 W HA -0.265 4.466 4.660 0.118 0.000 0.325 200 W C 0.183 176.753 176.519 0.086 0.000 1.250 200 W CA 0.711 58.139 57.345 0.139 0.000 1.261 200 W CB 0.226 29.769 29.460 0.137 0.000 1.157 200 W HN -0.195 7.722 8.180 -0.439 0.000 0.473 201 T N -6.158 108.600 114.554 0.339 0.000 2.718 201 T HA 0.032 4.453 4.350 0.118 0.000 0.306 201 T C -1.793 173.002 174.700 0.158 0.000 1.485 201 T CA -1.625 60.586 62.100 0.185 0.000 0.997 201 T CB 1.746 70.708 68.868 0.157 0.000 1.504 201 T HN -0.662 7.843 8.240 0.442 0.000 0.497 202 K N 3.347 123.797 120.400 0.083 0.000 2.349 202 K HA 0.043 4.404 4.320 0.070 0.000 0.289 202 K C -0.561 176.072 176.600 0.055 0.000 1.064 202 K CA 0.594 56.916 56.287 0.059 0.000 0.947 202 K CB -0.032 32.483 32.500 0.025 0.000 1.007 202 K HN 0.149 8.436 8.250 0.062 0.000 0.478 203 I N -0.919 119.671 120.570 0.035 0.000 3.170 203 I HA 0.830 5.167 4.170 0.024 -0.153 0.312 203 I C -1.277 174.855 176.117 0.025 0.000 1.085 203 I CA -2.885 58.418 61.300 0.004 0.000 0.999 203 I CB 4.022 41.978 38.000 -0.073 0.000 1.233 203 I HN -0.516 7.719 8.210 0.041 0.000 0.467 204 c N 0.801 119.430 118.600 0.050 0.000 2.330 204 c HA 0.147 4.789 4.570 0.120 0.000 0.344 204 c C -0.806 173.383 174.090 0.166 0.000 1.273 204 c CA -0.197 56.203 56.329 0.118 0.000 1.879 204 c CB -0.474 42.114 42.510 0.131 0.000 2.376 204 c HN 0.159 8.412 8.230 0.038 0.000 0.534 205 K N 2.935 123.451 120.400 0.193 0.000 2.395 205 K HA 0.718 5.156 4.320 0.197 0.000 0.247 205 K C -2.661 173.970 176.600 0.052 0.000 0.973 205 K CA -2.938 53.443 56.287 0.156 0.000 0.828 205 K CB 1.752 34.294 32.500 0.071 0.000 1.272 205 K HN 0.627 8.983 8.250 0.176 0.000 0.439 206 P HA -0.052 3.006 4.420 -2.270 0.000 0.275 206 P C -0.335 176.689 177.300 -0.460 0.000 1.270 206 P CA -0.328 62.166 63.100 -1.010 0.000 0.791 206 P CB 0.505 31.724 31.700 -0.802 0.000 1.089 207 V N -5.570 114.079 119.914 -0.442 0.000 3.133 207 V HA 0.068 4.117 4.120 -0.119 0.000 0.305 207 V C 0.012 176.052 176.094 -0.089 0.000 1.084 207 V CA -0.887 61.307 62.300 -0.177 0.000 1.089 207 V CB 0.381 32.133 31.823 -0.117 0.000 1.073 207 V HN -0.278 7.527 8.190 -0.642 0.000 0.477 208 L N 1.892 123.105 121.223 -0.017 0.000 2.376 208 L HA 0.407 4.764 4.340 0.030 0.000 0.267 208 L C -1.420 175.501 176.870 0.085 0.000 1.035 208 L CA -0.224 54.636 54.840 0.033 0.000 0.800 208 L CB 2.430 44.514 42.059 0.041 0.000 1.290 208 L HN 0.003 8.225 8.230 -0.014 0.000 0.462 209 H N -1.648 117.411 119.070 -0.019 0.000 2.908 209 H HA 0.195 4.738 4.556 -0.022 0.000 0.350 209 H C -1.356 173.960 175.328 -0.019 0.000 1.217 209 H CA -1.260 54.776 56.048 -0.021 0.000 1.168 209 H CB 3.354 33.100 29.762 -0.026 0.000 1.891 209 H HN 0.008 8.366 8.280 0.131 0.000 0.566 210 Q N 0.618 120.285 119.800 -0.221 0.000 2.368 210 Q HA -0.652 3.652 4.340 -0.137 -0.046 0.331 210 Q C 1.024 177.011 176.000 -0.021 0.000 1.086 210 Q CA 2.519 58.254 55.803 -0.113 0.000 1.031 210 Q CB -0.307 28.364 28.738 -0.112 0.000 1.125 210 Q HN 0.308 8.091 8.270 -0.812 0.000 0.389 211 G N 7.252 116.005 108.800 -0.078 0.000 2.258 211 G HA2 -0.481 3.340 3.960 -0.232 0.000 0.233 211 G HA3 -0.481 3.433 3.960 -0.076 0.000 0.233 211 G C -0.636 174.234 174.900 -0.049 0.000 1.006 211 G CA -0.281 44.750 45.100 -0.115 0.000 0.620 211 G HN 0.952 9.065 8.290 -0.103 0.115 0.511 212 E N 0.891 121.108 120.200 0.029 0.000 2.371 212 E HA 0.219 4.643 4.350 0.123 0.000 0.257 212 E C -0.035 176.657 176.600 0.153 0.000 1.134 212 E CA -0.490 55.968 56.400 0.098 0.000 0.919 212 E CB 1.336 31.088 29.700 0.086 0.000 1.025 212 E HN -0.062 8.216 8.360 0.021 0.094 0.438 213 V N 0.187 120.225 119.914 0.207 0.000 2.763 213 V HA -0.128 4.409 4.120 0.353 -0.205 0.306 213 V C -0.124 176.073 176.094 0.171 0.000 1.059 213 V CA 1.398 63.840 62.300 0.236 0.000 1.138 213 V CB 0.052 31.981 31.823 0.177 0.000 0.940 213 V HN 0.211 8.513 8.190 0.187 0.000 0.489 214 c N 5.504 124.224 118.600 0.200 0.000 2.667 214 c HA 0.271 4.920 4.570 0.131 0.000 0.323 214 c C -1.701 172.510 174.090 0.202 0.000 1.214 214 c CA -1.986 54.450 56.329 0.180 0.000 1.721 214 c CB 2.284 44.904 42.510 0.183 0.000 2.275 214 c HN 0.641 8.879 8.230 0.257 0.146 0.491 215 T N 1.625 116.283 114.554 0.172 0.000 2.985 215 T HA 0.411 4.884 4.350 0.205 0.000 0.315 215 T C -0.683 174.102 174.700 0.141 0.000 1.001 215 T CA -0.823 61.370 62.100 0.155 0.000 1.016 215 T CB 1.006 69.899 68.868 0.042 0.000 0.993 215 T HN 0.108 8.427 8.240 0.131 0.000 0.454 216 K N 3.309 123.841 120.400 0.219 0.000 2.402 216 K HA 0.124 4.465 4.320 0.034 0.000 0.204 216 K C -0.576 176.054 176.600 0.049 0.000 1.056 216 K CA -0.029 56.300 56.287 0.070 0.000 1.069 216 K CB 0.951 33.434 32.500 -0.027 0.000 0.888 216 K HN -0.257 8.278 8.250 0.476 0.000 0.546 217 Q N -1.443 118.411 119.800 0.091 0.000 2.406 217 Q HA 0.109 4.441 4.340 -0.013 0.000 0.244 217 Q C -1.349 174.621 176.000 -0.051 0.000 0.884 217 Q CA 0.133 55.952 55.803 0.027 0.000 0.813 217 Q CB 1.686 30.470 28.738 0.076 0.000 1.368 217 Q HN -0.200 8.160 8.270 0.151 0.000 0.439 218 R N 2.737 123.157 120.500 -0.134 0.000 2.533 218 R HA 0.240 4.461 4.340 -0.199 0.000 0.288 218 R C -0.951 175.234 176.300 -0.192 0.000 1.039 218 R CA -0.281 55.669 56.100 -0.251 0.000 0.909 218 R CB 1.730 31.692 30.300 -0.564 0.000 1.195 218 R HN 0.121 8.322 8.270 -0.116 0.000 0.438 219 K N 3.988 124.314 120.400 -0.122 0.000 2.425 219 K HA 0.227 4.510 4.320 -0.062 0.000 0.259 219 K C -0.706 175.886 176.600 -0.012 0.000 0.978 219 K CA -0.538 55.715 56.287 -0.058 0.000 0.883 219 K CB 0.469 32.952 32.500 -0.028 0.000 1.110 219 K HN 0.278 8.463 8.250 -0.107 0.000 0.436 220 K N 5.092 125.500 120.400 0.013 0.000 2.463 220 K HA 0.186 4.554 4.320 0.080 0.000 0.255 220 K C -0.852 175.771 176.600 0.039 0.000 0.942 220 K CA 0.478 56.814 56.287 0.081 0.000 0.814 220 K CB 0.672 33.314 32.500 0.236 0.000 1.122 220 K HN 0.258 8.501 8.250 -0.011 0.000 0.425 221 G N 4.214 113.019 108.800 0.008 0.000 4.081 221 G HA2 -0.152 3.789 3.960 -0.032 0.000 0.192 221 G HA3 -0.152 3.797 3.960 -0.018 0.000 0.192 221 G C -0.514 174.339 174.900 -0.080 0.000 0.917 221 G CA 0.282 45.365 45.100 -0.028 0.000 0.915 221 G HN 0.240 8.536 8.290 0.010 0.000 0.330 222 S N 0.761 116.433 115.700 -0.046 0.000 2.608 222 S HA 0.103 4.532 4.470 -0.068 0.000 0.261 222 S C -0.230 174.321 174.600 -0.081 0.000 1.314 222 S CA -0.613 57.562 58.200 -0.042 0.000 0.992 222 S CB 0.900 64.121 63.200 0.035 0.000 0.935 222 S HN -0.296 8.005 8.310 -0.015 0.000 0.564 223 H N 0.419 119.491 119.070 0.003 0.000 2.679 223 H HA -0.078 4.476 4.556 -0.004 0.000 0.369 223 H C 0.422 175.747 175.328 -0.004 0.000 1.178 223 H CA 0.832 56.879 56.048 -0.003 0.000 1.419 223 H CB 0.614 30.374 29.762 -0.004 0.000 1.458 223 H HN 0.159 8.572 8.280 0.221 0.000 0.605 224 G N 1.537 110.399 108.800 0.105 0.000 2.374 224 G HA2 -0.302 3.674 3.960 0.027 0.000 0.289 224 G HA3 -0.302 3.690 3.960 0.054 0.000 0.289 224 G C -1.059 173.857 174.900 0.027 0.000 1.004 224 G CA 0.368 45.497 45.100 0.049 0.000 1.292 224 G HN 0.400 8.756 8.290 0.110 0.000 0.502 225 L N -4.528 116.699 121.223 0.007 0.000 2.304 225 L HA 0.425 4.780 4.340 0.024 0.000 0.268 225 L C -0.718 176.151 176.870 -0.002 0.000 1.010 225 L CA -1.927 52.920 54.840 0.013 0.000 0.813 225 L CB 0.818 42.891 42.059 0.024 0.000 1.315 225 L HN -0.715 7.511 8.230 -0.007 0.000 0.445 226 E N 0.047 120.263 120.200 0.028 0.000 2.204 226 E HA 0.207 4.537 4.350 -0.034 0.000 0.276 226 E C -0.419 176.206 176.600 0.042 0.000 0.974 226 E CA -0.671 55.739 56.400 0.016 0.000 0.815 226 E CB 1.167 30.890 29.700 0.038 0.000 1.119 226 E HN 0.089 8.482 8.360 0.055 0.000 0.393 227 I N 1.444 121.971 120.570 -0.072 0.000 2.575 227 I HA 0.010 4.009 4.170 -0.285 0.000 0.285 227 I C -0.052 176.041 176.117 -0.039 0.000 1.085 227 I CA 0.031 61.219 61.300 -0.187 0.000 1.403 227 I CB 0.631 38.434 38.000 -0.328 0.000 1.409 227 I HN 0.098 8.239 8.210 -0.115 0.000 0.557 228 F N 3.144 123.088 119.950 -0.010 0.000 2.382 228 F HA 0.348 4.880 4.527 0.008 0.000 0.361 228 F C -1.001 174.825 175.800 0.044 0.000 1.109 228 F CA -2.162 55.846 58.000 0.012 0.000 1.031 228 F CB 0.454 39.460 39.000 0.010 0.000 1.234 228 F HN -0.187 7.441 8.300 -1.121 0.000 0.445 229 Q N 4.939 124.813 119.800 0.123 0.000 2.771 229 Q HA 0.210 4.726 4.340 0.125 -0.102 0.239 229 Q C -0.852 175.247 176.000 0.166 0.000 1.231 229 Q CA -0.508 55.372 55.803 0.129 0.000 1.056 229 Q CB -0.381 28.407 28.738 0.084 0.000 1.284 229 Q HN 0.413 8.755 8.270 0.121 0.000 0.558 230 R N -0.189 120.432 120.500 0.201 0.000 2.741 230 R HA 0.346 4.770 4.340 0.139 0.000 0.274 230 R C -2.495 173.901 176.300 0.160 0.000 1.029 230 R CA -1.022 55.176 56.100 0.163 0.000 0.880 230 R CB 3.519 33.906 30.300 0.145 0.000 1.264 230 R HN -0.545 7.876 8.270 0.253 0.000 0.465 231 c N -2.722 115.946 118.600 0.114 0.000 3.213 231 c HA 0.358 4.995 4.570 0.112 0.000 0.319 231 c C -1.188 172.943 174.090 0.068 0.000 1.386 231 c CA -1.157 55.226 56.329 0.091 0.000 1.494 231 c CB 3.671 46.218 42.510 0.063 0.000 1.905 231 c HN 0.586 8.877 8.230 0.100 0.000 0.456 232 D N -0.289 120.142 120.400 0.052 0.000 2.361 232 D HA -0.049 4.618 4.640 0.045 0.000 0.239 232 D C -0.576 175.737 176.300 0.021 0.000 1.200 232 D CA -0.248 53.774 54.000 0.037 0.000 0.915 232 D CB 0.845 41.663 40.800 0.029 0.000 1.170 232 D HN 0.236 8.639 8.370 0.055 0.000 0.444 233 c N -1.633 116.974 118.600 0.011 0.000 2.563 233 c HA -0.064 4.604 4.570 -0.002 -0.099 0.358 233 c C 0.411 174.489 174.090 -0.019 0.000 1.336 233 c CA -0.258 56.064 56.329 -0.011 0.000 2.454 233 c CB -0.154 42.334 42.510 -0.037 0.000 2.448 233 c HN 0.462 8.700 8.230 0.013 0.000 0.670 234 A N 0.322 123.126 122.820 -0.026 0.000 2.386 234 A HA -0.030 4.293 4.320 0.004 0.000 0.246 234 A C -0.995 176.575 177.584 -0.024 0.000 1.089 234 A CA -0.126 51.909 52.037 -0.003 0.000 0.790 234 A CB 0.982 20.027 19.000 0.074 0.000 1.042 234 A HN 0.333 8.459 8.150 -0.040 0.000 0.497 235 K N 0.733 121.133 120.400 -0.001 0.000 2.472 235 K HA -0.247 4.067 4.320 -0.011 0.000 0.280 235 K C 0.977 177.566 176.600 -0.019 0.000 1.028 235 K CA 1.847 58.130 56.287 -0.006 0.000 1.045 235 K CB -0.042 32.464 32.500 0.009 0.000 0.902 235 K HN 0.093 8.351 8.250 0.014 0.000 0.478 236 G N 3.256 112.037 108.800 -0.031 0.000 2.134 236 G HA2 -0.280 3.662 3.960 -0.031 0.000 0.209 236 G HA3 -0.280 3.662 3.960 -0.031 0.000 0.209 236 G C -1.633 173.223 174.900 -0.073 0.000 0.993 236 G CA -0.215 44.861 45.100 -0.040 0.000 0.669 236 G HN 0.389 8.663 8.290 -0.027 0.000 0.519 237 L N -1.895 119.278 121.223 -0.083 0.000 2.354 237 L HA 0.693 5.116 4.340 -0.119 -0.155 0.269 237 L C -1.438 175.390 176.870 -0.070 0.000 1.005 237 L CA -1.143 53.633 54.840 -0.107 0.000 0.819 237 L CB 3.680 45.646 42.059 -0.155 0.000 1.311 237 L HN -0.741 7.450 8.230 -0.064 0.000 0.423 238 S N 0.691 116.351 115.700 -0.067 0.000 2.451 238 S HA 0.197 4.641 4.470 -0.043 0.000 0.301 238 S C -1.234 173.340 174.600 -0.043 0.000 1.116 238 S CA -1.384 56.786 58.200 -0.050 0.000 1.093 238 S CB 2.094 65.266 63.200 -0.048 0.000 1.017 238 S HN 0.830 8.982 8.310 -0.080 0.110 0.482 239 c N 8.687 127.266 118.600 -0.035 0.000 2.416 239 c HA 0.174 4.867 4.570 0.001 -0.122 0.355 239 c C -0.908 173.152 174.090 -0.051 0.000 1.211 239 c CA -0.504 55.811 56.329 -0.023 0.000 1.699 239 c CB -1.134 41.365 42.510 -0.018 0.000 2.310 239 c HN 0.803 9.011 8.230 -0.037 0.000 0.539 240 K N 8.390 128.777 120.400 -0.021 0.000 2.259 240 K HA 0.471 4.749 4.320 -0.071 0.000 0.249 240 K C -1.282 175.336 176.600 0.031 0.000 0.942 240 K CA -2.619 53.651 56.287 -0.028 0.000 0.816 240 K CB 3.418 35.908 32.500 -0.017 0.000 1.155 240 K HN 0.426 8.683 8.250 0.011 0.000 0.428 241 V N 1.327 121.241 119.914 0.000 0.000 2.740 241 V HA -0.230 4.034 4.120 0.240 0.000 0.303 241 V C -0.431 175.851 176.094 0.313 0.000 1.054 241 V CA 1.792 64.180 62.300 0.146 0.000 1.106 241 V CB 0.432 32.296 31.823 0.068 0.000 0.957 241 V HN 0.268 8.429 8.190 -0.047 0.000 0.486 242 W N 9.364 130.771 121.300 0.178 0.000 2.587 242 W HA 0.246 4.963 4.660 0.095 0.000 0.324 242 W C -2.240 174.381 176.519 0.170 0.000 1.008 242 W CA -2.029 55.395 57.345 0.132 0.000 1.265 242 W CB 2.422 31.951 29.460 0.115 0.000 1.328 242 W HN 0.200 8.706 8.180 0.542 0.000 0.432 243 K N 8.227 128.849 120.400 0.370 0.000 2.315 243 K HA -0.066 4.431 4.320 0.295 0.000 0.291 243 K C -1.298 175.314 176.600 0.020 0.000 1.074 243 K CA 0.741 57.172 56.287 0.241 0.000 0.936 243 K CB 0.078 32.715 32.500 0.227 0.000 1.049 243 K HN 0.128 8.689 8.250 0.517 0.000 0.471 244 D N 4.555 124.866 120.400 -0.149 0.000 2.661 244 D HA -0.001 4.458 4.640 -0.302 0.000 0.228 244 D C -1.402 174.513 176.300 -0.641 0.000 1.183 244 D CA -1.112 52.591 54.000 -0.495 0.000 0.844 244 D CB 3.353 43.509 40.800 -1.074 0.000 1.555 244 D HN -0.368 8.110 8.370 0.180 0.000 0.453 245 A N 3.015 125.541 122.820 -0.489 0.000 2.993 245 A HA -0.061 3.849 4.320 -0.684 0.000 0.281 245 A C -0.839 176.448 177.584 -0.496 0.000 1.847 245 A CA 1.555 53.286 52.037 -0.510 0.000 1.470 245 A CB -1.441 17.393 19.000 -0.275 0.000 1.028 245 A HN 0.600 8.548 8.150 -0.336 0.000 0.604 246 T N 3.654 117.803 114.554 -0.675 0.000 3.466 246 T HA 0.036 4.206 4.350 -0.300 0.000 0.281 246 T C 1.137 175.644 174.700 -0.322 0.000 0.857 246 T CA 1.305 63.161 62.100 -0.406 0.000 0.961 246 T CB 1.057 69.733 68.868 -0.319 0.000 1.211 246 T HN 0.261 7.787 8.240 -1.145 0.027 0.559 247 Y N 1.511 121.727 120.300 -0.141 0.000 2.465 247 Y HA 0.003 4.589 4.550 -0.114 -0.104 0.289 247 Y C 1.467 177.323 175.900 -0.073 0.000 1.150 247 Y CA 0.114 58.147 58.100 -0.111 0.000 1.293 247 Y CB -1.914 36.478 38.460 -0.113 0.000 0.977 247 Y HN -0.715 7.060 8.280 -0.841 0.000 0.556 248 S N 0.712 116.399 115.700 -0.023 0.000 2.420 248 S HA -0.449 4.150 4.470 0.215 0.000 0.237 248 S C 1.370 175.991 174.600 0.035 0.000 1.023 248 S CA 2.748 60.982 58.200 0.056 0.000 0.991 248 S CB -0.749 62.403 63.200 -0.080 0.000 0.792 248 S HN 0.040 8.008 8.310 -0.472 0.059 0.488 249 S N -0.395 115.304 115.700 -0.001 0.000 2.353 249 S HA -0.238 4.228 4.470 -0.006 0.000 0.222 249 S C 0.818 175.433 174.600 0.024 0.000 1.035 249 S CA 2.848 61.049 58.200 0.002 0.000 1.025 249 S CB 0.382 63.577 63.200 -0.008 0.000 0.902 249 S HN -0.391 7.855 8.310 -0.037 0.041 0.440 250 K N -3.820 116.604 120.400 0.041 0.000 3.080 250 K HA -0.051 4.292 4.320 0.037 0.000 0.258 250 K C -1.398 175.223 176.600 0.036 0.000 2.628 250 K CA 0.240 56.549 56.287 0.036 0.000 1.553 250 K CB 0.567 33.083 32.500 0.026 0.000 2.878 250 K HN -0.392 7.889 8.250 0.052 0.000 0.454 251 A N 1.017 123.852 122.820 0.025 0.000 2.296 251 A HA 0.068 4.387 4.320 -0.001 0.000 0.264 251 A C -1.414 176.172 177.584 0.004 0.000 1.097 251 A CA -0.361 51.677 52.037 0.001 0.000 0.811 251 A CB 1.274 20.260 19.000 -0.022 0.000 1.072 251 A HN -0.072 8.094 8.150 0.025 0.000 0.495 252 R N -1.291 119.179 120.500 -0.050 0.000 2.457 252 R HA 0.080 4.434 4.340 0.023 0.000 0.284 252 R C -0.972 175.148 176.300 -0.301 0.000 1.024 252 R CA -0.317 55.736 56.100 -0.078 0.000 1.025 252 R CB 1.013 31.311 30.300 -0.004 0.000 1.063 252 R HN 0.252 8.493 8.270 -0.047 0.000 0.493 253 L N 2.408 123.545 121.223 -0.144 0.000 2.325 253 L HA 0.143 4.284 4.340 -0.332 0.000 0.279 253 L C -1.459 175.357 176.870 -0.091 0.000 1.054 253 L CA -0.494 54.217 54.840 -0.215 0.000 0.804 253 L CB 1.959 43.937 42.059 -0.136 0.000 1.200 253 L HN 0.246 8.525 8.230 0.082 0.000 0.436 254 H N 1.476 120.647 119.070 0.168 0.000 2.908 254 H HA 0.375 5.217 4.556 0.282 -0.117 0.350 254 H C -1.504 174.027 175.328 0.339 0.000 1.217 254 H CA -1.530 54.658 56.048 0.233 0.000 1.168 254 H CB 4.041 33.878 29.762 0.126 0.000 1.891 254 H HN -0.087 8.138 8.280 -0.091 0.000 0.566 255 V N -1.361 118.799 119.914 0.411 0.000 3.102 255 V HA 0.694 5.167 4.120 0.289 -0.179 0.312 255 V C -2.448 173.698 176.094 0.088 0.000 1.135 255 V CA -3.116 59.327 62.300 0.237 0.000 1.022 255 V CB 4.506 36.334 31.823 0.009 0.000 1.056 255 V HN 1.006 9.412 8.190 0.359 0.000 0.436 256 c N 3.907 122.520 118.600 0.021 0.000 2.370 256 c HA 0.351 5.032 4.570 -0.015 -0.119 0.354 256 c C -1.008 173.032 174.090 -0.084 0.000 1.218 256 c CA -1.320 54.992 56.329 -0.029 0.000 2.154 256 c CB 1.066 43.554 42.510 -0.036 0.000 2.391 256 c HN 0.494 8.736 8.230 0.021 0.000 0.540 257 Q N 1.696 121.439 119.800 -0.094 0.000 2.292 257 Q HA 0.217 4.489 4.340 -0.113 0.000 0.270 257 Q C -1.620 174.305 176.000 -0.125 0.000 1.024 257 Q CA -1.894 53.846 55.803 -0.106 0.000 0.768 257 Q CB 3.126 31.815 28.738 -0.082 0.000 1.250 257 Q HN 0.296 8.516 8.270 -0.082 0.000 0.447 258 K N 7.321 127.634 120.400 -0.145 0.000 2.382 258 K HA -0.150 4.049 4.320 -0.202 0.000 0.286 258 K C -0.739 175.810 176.600 -0.084 0.000 1.062 258 K CA 0.281 56.478 56.287 -0.151 0.000 1.000 258 K CB -0.628 31.794 32.500 -0.130 0.000 0.954 258 K HN 0.485 8.656 8.250 -0.131 0.000 0.470 259 I N 0.000 120.525 120.570 -0.075 0.000 2.984 259 I HA 0.000 4.142 4.170 -0.047 0.000 0.288 259 I CA 0.000 61.271 61.300 -0.049 0.000 1.566 259 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 259 I HN 0.000 8.156 8.210 -0.090 0.000 0.494