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 2h7t_1_A DATA FIRST_RESID 183 DATA SEQUENCE GPPPARTPcQ QELDQVLERI STMRLPDERG PLEHLYSLHI PNcDKHGLYN DATA SEQUENCE LKQcKMSLNG QRGEcWcVNP NTGKLIQGAP TIRGDPEcHL FYNEQQEARG DATA SEQUENCE VHTQRMQ 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 183 G HA2 0.000 nan 3.960 nan 0.000 0.244 183 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 183 G C 0.000 174.898 174.900 -0.003 0.000 0.946 183 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 184 P HA 0.374 4.792 4.420 -0.003 0.000 0.269 184 P C -2.270 175.028 177.300 -0.004 0.000 1.209 184 P CA -1.014 62.084 63.100 -0.003 0.000 0.776 184 P CB -0.364 31.335 31.700 -0.001 0.000 0.876 185 P HA 0.178 4.595 4.420 -0.006 0.000 0.272 185 P C -2.245 175.052 177.300 -0.005 0.000 1.223 185 P CA -1.369 61.727 63.100 -0.006 0.000 0.784 185 P CB -0.249 31.446 31.700 -0.008 0.000 0.923 186 P HA 0.084 4.502 4.420 -0.003 0.000 0.276 186 P C -1.430 175.867 177.300 -0.005 0.000 1.243 186 P CA -0.301 62.796 63.100 -0.005 0.000 0.768 186 P CB 0.335 32.031 31.700 -0.006 0.000 0.856 187 A N 4.366 127.185 122.820 -0.002 0.000 2.281 187 A HA 0.224 4.543 4.320 -0.003 0.000 0.329 187 A C -0.477 177.107 177.584 0.000 0.000 1.122 187 A CA -0.564 51.472 52.037 -0.000 0.000 0.850 187 A CB 1.907 20.909 19.000 0.004 0.000 1.207 187 A HN 0.196 8.345 8.150 -0.001 0.000 0.495 188 R N -2.096 118.405 120.500 0.002 0.000 3.749 188 R HA 0.047 4.388 4.340 0.002 0.000 0.142 188 R C -0.552 175.753 176.300 0.009 0.000 0.750 188 R CA 0.181 56.282 56.100 0.001 0.000 1.004 188 R CB 0.245 30.541 30.300 -0.007 0.000 1.509 188 R HN 0.216 8.489 8.270 0.005 0.000 0.494 189 T N -0.360 114.202 114.554 0.013 0.000 2.829 189 T HA 0.223 4.589 4.350 0.027 0.000 0.293 189 T C 0.204 174.931 174.700 0.046 0.000 0.970 189 T CA -2.638 59.479 62.100 0.029 0.000 1.168 189 T CB 0.381 69.269 68.868 0.033 0.000 0.911 189 T HN -0.457 7.787 8.240 0.006 0.000 0.535 190 P HA -0.004 4.445 4.420 0.049 0.000 0.230 190 P C 0.767 178.134 177.300 0.112 0.000 1.158 190 P CA 0.888 64.028 63.100 0.066 0.000 0.769 190 P CB -0.112 31.621 31.700 0.055 0.000 0.807 191 c N -1.065 117.634 118.600 0.166 0.000 2.398 191 c HA -0.284 4.498 4.570 0.354 0.000 0.276 191 c C 1.823 175.946 174.090 0.055 0.000 1.222 191 c CA 3.102 59.555 56.329 0.207 0.000 1.746 191 c CB -1.788 40.864 42.510 0.237 0.000 2.039 191 c HN 0.293 8.577 8.230 0.151 0.036 0.470 192 Q N 0.057 119.876 119.800 0.032 0.000 2.124 192 Q HA -0.416 3.909 4.340 -0.025 0.000 0.202 192 Q C 2.299 178.302 176.000 0.005 0.000 0.977 192 Q CA 3.308 59.111 55.803 -0.000 0.000 0.850 192 Q CB -0.137 28.601 28.738 0.001 0.000 0.901 192 Q HN -0.150 8.149 8.270 0.049 0.000 0.429 193 Q N -0.025 119.788 119.800 0.023 0.000 2.079 193 Q HA -0.382 3.965 4.340 0.011 0.000 0.200 193 Q C 2.367 178.383 176.000 0.025 0.000 0.974 193 Q CA 3.383 59.199 55.803 0.021 0.000 0.840 193 Q CB -0.083 28.671 28.738 0.026 0.000 0.898 193 Q HN -0.546 7.653 8.270 0.036 0.092 0.430 194 E N -0.002 120.226 120.200 0.046 0.000 2.051 194 E HA -0.356 4.024 4.350 0.051 0.000 0.192 194 E C 2.488 179.097 176.600 0.014 0.000 0.991 194 E CA 2.920 59.352 56.400 0.053 0.000 0.799 194 E CB -0.056 29.711 29.700 0.111 0.000 0.748 194 E HN -0.009 8.284 8.360 0.065 0.105 0.449 195 L N -0.622 120.589 121.223 -0.020 0.000 2.042 195 L HA -0.392 3.891 4.340 -0.094 0.000 0.210 195 L C 1.427 178.271 176.870 -0.043 0.000 1.076 195 L CA 3.565 58.365 54.840 -0.066 0.000 0.749 195 L CB -0.031 41.970 42.059 -0.096 0.000 0.893 195 L HN 0.063 8.286 8.230 -0.011 0.000 0.432 196 D N -1.980 118.407 120.400 -0.023 0.000 2.183 196 D HA -0.265 4.361 4.640 -0.023 0.000 0.203 196 D C 2.243 178.539 176.300 -0.007 0.000 0.969 196 D CA 3.207 57.198 54.000 -0.016 0.000 0.842 196 D CB -0.076 40.718 40.800 -0.010 0.000 0.957 196 D HN -0.253 7.980 8.370 -0.014 0.129 0.484 197 Q N -0.066 119.734 119.800 0.001 0.000 2.084 197 Q HA -0.335 4.010 4.340 0.007 0.000 0.202 197 Q C 2.608 178.612 176.000 0.007 0.000 0.978 197 Q CA 3.387 59.195 55.803 0.008 0.000 0.844 197 Q CB 0.198 28.947 28.738 0.018 0.000 0.898 197 Q HN -0.570 7.605 8.270 0.004 0.097 0.426 198 V N 0.291 120.205 119.914 0.000 0.000 2.307 198 V HA -0.511 3.616 4.120 0.013 0.000 0.245 198 V C 1.562 177.650 176.094 -0.009 0.000 1.045 198 V CA 3.914 66.213 62.300 -0.002 0.000 1.024 198 V CB -0.385 31.425 31.823 -0.021 0.000 0.651 198 V HN -0.424 7.763 8.190 -0.004 0.000 0.449 199 L N 0.023 121.234 121.223 -0.020 0.000 2.012 199 L HA -0.495 3.832 4.340 -0.023 0.000 0.210 199 L C 1.558 178.423 176.870 -0.009 0.000 1.073 199 L CA 3.757 58.585 54.840 -0.020 0.000 0.748 199 L CB -0.155 41.887 42.059 -0.027 0.000 0.891 199 L HN 0.296 8.344 8.230 -0.027 0.166 0.431 200 E N -0.604 119.593 120.200 -0.005 0.000 2.051 200 E HA -0.423 3.925 4.350 -0.002 0.000 0.192 200 E C 2.180 178.783 176.600 0.004 0.000 0.991 200 E CA 3.883 60.283 56.400 -0.000 0.000 0.799 200 E CB -0.100 29.601 29.700 0.001 0.000 0.748 200 E HN 0.355 8.603 8.360 -0.006 0.109 0.449 201 R N -1.574 118.931 120.500 0.008 0.000 2.092 201 R HA -0.185 4.162 4.340 0.012 0.000 0.231 201 R C 2.422 178.732 176.300 0.016 0.000 1.119 201 R CA 2.479 58.587 56.100 0.013 0.000 0.970 201 R CB -0.914 29.396 30.300 0.017 0.000 0.864 201 R HN -0.559 7.715 8.270 0.007 0.000 0.440 202 I N -0.098 120.480 120.570 0.014 0.000 2.127 202 I HA -0.381 3.804 4.170 0.026 0.000 0.241 202 I C 1.004 177.128 176.117 0.012 0.000 1.075 202 I CA 2.398 63.707 61.300 0.016 0.000 1.334 202 I CB -0.795 37.211 38.000 0.010 0.000 1.040 202 I HN 0.240 8.456 8.210 0.009 0.000 0.405 203 S N -2.631 113.072 115.700 0.005 0.000 2.382 203 S HA -0.222 4.250 4.470 0.002 0.000 0.228 203 S C 1.423 176.026 174.600 0.006 0.000 1.027 203 S CA 2.788 60.990 58.200 0.003 0.000 0.991 203 S CB 0.244 63.444 63.200 -0.001 0.000 0.823 203 S HN 0.050 8.362 8.310 0.002 0.000 0.469 204 T N 3.219 117.778 114.554 0.008 0.000 2.737 204 T HA -0.235 4.119 4.350 0.007 0.000 0.265 204 T C 0.817 175.524 174.700 0.013 0.000 1.038 204 T CA 3.587 65.692 62.100 0.009 0.000 1.144 204 T CB 0.269 69.143 68.868 0.009 0.000 0.866 204 T HN -0.332 7.812 8.240 0.008 0.101 0.434 205 M N 1.949 121.560 119.600 0.018 0.000 3.237 205 M HA -0.015 4.478 4.480 0.022 0.000 0.266 205 M C -1.475 174.840 176.300 0.025 0.000 1.456 205 M CA -0.097 55.218 55.300 0.024 0.000 1.593 205 M CB -0.978 31.642 32.600 0.033 0.000 1.129 205 M HN -0.568 7.733 8.290 0.018 0.000 0.547 206 R N 4.320 124.831 120.500 0.018 0.000 2.229 206 R HA 0.152 4.503 4.340 0.018 0.000 0.332 206 R C -1.480 174.831 176.300 0.018 0.000 0.989 206 R CA -0.105 56.005 56.100 0.016 0.000 0.842 206 R CB 0.471 30.776 30.300 0.009 0.000 1.119 206 R HN -0.154 8.076 8.270 0.015 0.049 0.456 207 L N 3.138 124.375 121.223 0.023 0.000 2.705 207 L HA 0.543 4.894 4.340 0.019 0.000 0.260 207 L C -2.012 174.875 176.870 0.029 0.000 0.921 207 L CA -2.180 52.675 54.840 0.025 0.000 0.948 207 L CB 0.449 42.527 42.059 0.031 0.000 1.427 207 L HN -0.109 8.135 8.230 0.024 0.000 0.432 208 P HA -0.078 4.349 4.420 0.012 0.000 0.210 208 P C -1.109 176.217 177.300 0.044 0.000 1.189 208 P CA 1.513 64.626 63.100 0.022 0.000 0.920 208 P CB 0.412 32.120 31.700 0.014 0.000 0.782 209 D N -3.073 117.354 120.400 0.044 0.000 2.891 209 D HA 0.091 4.774 4.640 0.072 0.000 0.224 209 D C -1.963 174.360 176.300 0.038 0.000 1.321 209 D CA -0.236 53.798 54.000 0.056 0.000 0.929 209 D CB 1.114 41.954 40.800 0.066 0.000 1.551 209 D HN -0.548 7.841 8.370 0.033 0.000 0.574 210 E N 4.604 124.825 120.200 0.035 0.000 4.230 210 E HA 0.140 4.503 4.350 0.021 0.000 0.218 210 E C -1.362 175.249 176.600 0.019 0.000 1.140 210 E CA -0.101 56.313 56.400 0.023 0.000 1.405 210 E CB 0.868 30.580 29.700 0.021 0.000 1.193 210 E HN 0.082 8.467 8.360 0.041 0.000 0.423 211 R N -1.591 118.919 120.500 0.018 0.000 3.062 211 R HA 0.453 4.797 4.340 0.006 0.000 0.161 211 R C -0.464 175.839 176.300 0.005 0.000 0.778 211 R CA 0.156 56.261 56.100 0.008 0.000 1.168 211 R CB 3.267 33.567 30.300 0.001 0.000 1.618 211 R HN -0.139 8.338 8.270 0.023 -0.194 0.566 212 G N -0.758 108.047 108.800 0.009 0.000 2.336 212 G HA2 0.126 4.092 3.960 0.009 0.000 0.286 212 G HA3 0.126 4.086 3.960 -0.001 0.000 0.286 212 G C -3.195 171.712 174.900 0.012 0.000 1.269 212 G CA 0.192 45.296 45.100 0.006 0.000 0.873 212 G HN -0.794 7.686 8.290 0.015 -0.181 0.494 213 P HA -0.044 4.398 4.420 0.037 0.000 0.264 213 P C -1.705 175.601 177.300 0.011 0.000 1.236 213 P CA -0.049 63.066 63.100 0.025 0.000 0.811 213 P CB -0.575 31.143 31.700 0.030 0.000 0.840 214 L N 4.144 125.384 121.223 0.029 0.000 2.409 214 L HA 0.366 4.660 4.340 -0.076 0.000 0.272 214 L C -0.063 176.866 176.870 0.099 0.000 0.980 214 L CA -0.546 54.295 54.840 0.001 0.000 0.826 214 L CB 2.387 44.444 42.059 -0.004 0.000 1.268 214 L HN -0.073 8.189 8.230 0.052 0.000 0.407 215 E N 0.940 121.211 120.200 0.119 0.000 2.629 215 E HA 0.122 4.675 4.350 0.339 0.000 0.196 215 E C -1.302 175.467 176.600 0.282 0.000 0.977 215 E CA 0.516 57.076 56.400 0.265 0.000 1.663 215 E CB 1.969 31.822 29.700 0.255 0.000 2.258 215 E HN 0.436 8.779 8.360 -0.029 0.000 1.079 216 H N -3.925 115.117 119.070 -0.047 0.000 2.448 216 H HA 0.280 4.845 4.556 0.014 0.000 0.237 216 H C -1.309 173.916 175.328 -0.171 0.000 1.391 216 H CA -0.625 55.391 56.048 -0.054 0.000 1.477 216 H CB -0.477 29.282 29.762 -0.004 0.000 1.520 216 H HN -0.222 8.036 8.280 -0.036 0.000 0.502 217 L N 1.345 122.311 121.223 -0.428 0.000 3.616 217 L HA 0.169 4.343 4.340 -0.277 0.000 0.363 217 L C -1.613 174.941 176.870 -0.526 0.000 1.344 217 L CA 0.395 54.958 54.840 -0.463 0.000 0.997 217 L CB 0.402 42.169 42.059 -0.487 0.000 1.365 217 L HN -0.024 7.903 8.230 -0.506 0.000 0.607 218 Y N -0.352 119.960 120.300 0.020 0.000 2.361 218 Y HA 0.127 4.692 4.550 0.025 0.000 0.332 218 Y C -0.021 175.902 175.900 0.038 0.000 1.101 218 Y CA -0.366 57.752 58.100 0.030 0.000 1.137 218 Y CB 1.229 39.712 38.460 0.038 0.000 1.207 218 Y HN -0.083 8.127 8.280 -0.116 0.000 0.463 219 S N 1.502 117.317 115.700 0.192 0.000 2.787 219 S HA 0.115 4.670 4.470 0.140 0.000 0.140 219 S C -1.625 173.075 174.600 0.166 0.000 1.240 219 S CA 0.269 58.553 58.200 0.140 0.000 1.163 219 S CB 0.629 63.874 63.200 0.076 0.000 1.652 219 S HN 0.274 8.720 8.310 0.226 0.000 0.443 220 L N 4.797 126.128 121.223 0.181 0.000 2.261 220 L HA 0.240 4.669 4.340 0.148 0.000 0.289 220 L C -1.750 175.246 176.870 0.210 0.000 1.059 220 L CA -0.253 54.684 54.840 0.161 0.000 0.816 220 L CB 0.520 42.647 42.059 0.112 0.000 1.191 220 L HN 0.174 8.513 8.230 0.181 0.000 0.431 221 H N 5.830 124.954 119.070 0.091 0.000 2.865 221 H HA 0.339 4.947 4.556 0.087 0.000 0.362 221 H C -1.572 173.784 175.328 0.046 0.000 1.114 221 H CA -0.536 55.569 56.048 0.095 0.000 1.208 221 H CB 3.019 32.882 29.762 0.169 0.000 1.727 221 H HN 0.131 8.533 8.280 0.202 0.000 0.534 222 I N 4.881 125.129 120.570 -0.537 0.000 2.448 222 I HA 0.390 4.294 4.170 -0.444 0.000 0.281 222 I C -2.217 173.529 176.117 -0.618 0.000 1.027 222 I CA -3.301 57.708 61.300 -0.485 0.000 1.111 222 I CB 1.151 39.020 38.000 -0.217 0.000 1.236 222 I HN 0.396 8.380 8.210 -0.375 0.000 0.452 223 P HA 0.110 4.299 4.420 -0.385 0.000 0.260 223 P C -1.310 175.750 177.300 -0.400 0.000 1.651 223 P CA -0.849 61.956 63.100 -0.491 0.000 1.139 223 P CB -1.782 29.672 31.700 -0.412 0.000 1.756 224 N N 2.648 121.170 118.700 -0.297 0.000 2.508 224 N HA -0.128 4.501 4.740 -0.185 0.000 0.264 224 N C -1.032 174.349 175.510 -0.216 0.000 1.216 224 N CA 0.039 52.963 53.050 -0.210 0.000 0.943 224 N CB 1.083 39.481 38.487 -0.147 0.000 1.113 224 N HN -0.449 7.768 8.380 -0.271 0.000 0.447 225 c N 0.126 118.642 118.600 -0.140 0.000 2.454 225 c HA 0.405 5.022 4.570 -0.093 -0.102 0.336 225 c C 0.208 174.282 174.090 -0.026 0.000 1.189 225 c CA -1.495 54.787 56.329 -0.079 0.000 1.877 225 c CB 2.401 44.888 42.510 -0.038 0.000 2.348 225 c HN 0.299 8.463 8.230 -0.110 0.000 0.508 226 D N 2.649 123.059 120.400 0.015 0.000 2.368 226 D HA -0.008 4.641 4.640 0.015 0.000 0.240 226 D C 1.810 178.145 176.300 0.059 0.000 1.169 226 D CA 0.522 54.544 54.000 0.035 0.000 0.906 226 D CB 2.074 42.907 40.800 0.056 0.000 1.187 226 D HN 0.469 8.749 8.370 0.039 0.114 0.435 227 K N 3.975 124.421 120.400 0.076 0.000 2.211 227 K HA -0.233 4.126 4.320 0.064 0.000 0.204 227 K C 0.748 177.457 176.600 0.182 0.000 1.047 227 K CA 2.174 58.529 56.287 0.112 0.000 0.935 227 K CB -0.462 32.112 32.500 0.123 0.000 0.728 227 K HN 0.393 8.678 8.250 0.058 0.000 0.452 228 H N -2.717 116.358 119.070 0.008 0.000 2.526 228 H HA 0.079 4.641 4.556 0.011 0.000 0.274 228 H C 0.013 175.354 175.328 0.022 0.000 0.999 228 H CA -0.458 55.597 56.048 0.013 0.000 1.157 228 H CB 0.171 29.940 29.762 0.012 0.000 1.407 228 H HN -0.020 8.827 8.280 0.264 -0.408 0.568 229 G N -0.724 108.141 108.800 0.109 0.000 2.198 229 G HA2 -0.407 3.652 3.960 0.073 0.000 0.257 229 G HA3 -0.407 3.590 3.960 0.062 0.000 0.257 229 G C -0.981 173.988 174.900 0.115 0.000 1.042 229 G CA 0.208 45.358 45.100 0.085 0.000 0.791 229 G HN -0.030 8.111 8.290 0.108 0.214 0.502 230 L N -2.200 119.096 121.223 0.122 0.000 2.464 230 L HA -0.020 4.400 4.340 0.133 0.000 0.264 230 L C -0.548 176.440 176.870 0.197 0.000 1.199 230 L CA -0.373 54.549 54.840 0.136 0.000 0.818 230 L CB 1.098 43.218 42.059 0.101 0.000 1.102 230 L HN -0.614 7.686 8.230 0.117 0.000 0.473 231 Y N 1.041 121.354 120.300 0.022 0.000 2.379 231 Y HA -0.186 4.376 4.550 0.019 0.000 0.337 231 Y C 0.387 176.291 175.900 0.006 0.000 1.238 231 Y CA 0.879 58.990 58.100 0.019 0.000 1.405 231 Y CB 0.912 39.390 38.460 0.031 0.000 1.310 231 Y HN -0.113 8.335 8.280 0.280 0.000 0.569 232 N N 1.686 120.400 118.700 0.023 0.000 2.458 232 N HA -0.141 4.594 4.740 -0.007 0.000 0.258 232 N C 0.400 175.923 175.510 0.020 0.000 1.219 232 N CA 0.399 53.440 53.050 -0.016 0.000 0.902 232 N CB 1.110 39.541 38.487 -0.095 0.000 1.076 232 N HN -0.092 8.208 8.380 -0.132 0.000 0.455 233 L N 1.417 122.642 121.223 0.003 0.000 2.353 233 L HA -0.224 4.135 4.340 0.032 0.000 0.220 233 L C -0.722 176.119 176.870 -0.048 0.000 1.133 233 L CA 1.745 56.585 54.840 0.000 0.000 0.798 233 L CB 0.504 42.562 42.059 -0.002 0.000 0.922 233 L HN 0.240 8.465 8.230 -0.007 0.000 0.445 234 K N -4.129 116.203 120.400 -0.114 0.000 2.535 234 K HA 0.436 4.684 4.320 -0.291 -0.102 0.251 234 K C -1.621 174.763 176.600 -0.360 0.000 0.942 234 K CA -1.659 54.484 56.287 -0.241 0.000 0.798 234 K CB 1.847 34.236 32.500 -0.185 0.000 1.267 234 K HN -0.355 8.179 8.250 -0.101 -0.345 0.434 235 Q N 1.062 120.436 119.800 -0.710 0.000 2.240 235 Q HA 0.315 4.426 4.340 -0.382 0.000 0.260 235 Q C -1.988 173.325 176.000 -1.145 0.000 1.018 235 Q CA -1.247 54.082 55.803 -0.789 0.000 0.898 235 Q CB 4.281 32.548 28.738 -0.784 0.000 1.301 235 Q HN -0.071 7.579 8.270 -1.034 0.000 0.469 236 c N -3.201 115.005 118.600 -0.657 0.000 3.171 236 c HA 0.667 5.106 4.570 -0.397 -0.107 0.308 236 c C -1.821 172.375 174.090 0.177 0.000 1.334 236 c CA -1.024 55.131 56.329 -0.291 0.000 1.473 236 c CB 4.425 46.872 42.510 -0.104 0.000 1.866 236 c HN 0.596 8.657 8.230 -0.282 0.000 0.465 237 K N -0.211 120.398 120.400 0.349 0.000 2.482 237 K HA 0.710 5.410 4.320 0.335 -0.180 0.251 237 K C -1.718 175.003 176.600 0.201 0.000 0.936 237 K CA -0.713 55.775 56.287 0.335 0.000 0.791 237 K CB 4.106 36.822 32.500 0.360 0.000 1.213 237 K HN 0.364 8.808 8.250 0.323 0.000 0.428 238 M N 3.291 122.986 119.600 0.158 0.000 2.644 238 M HA 0.394 4.930 4.480 0.093 0.000 0.316 238 M C -0.821 175.548 176.300 0.114 0.000 1.200 238 M CA -0.950 54.412 55.300 0.104 0.000 0.944 238 M CB 3.571 36.209 32.600 0.063 0.000 1.691 238 M HN 0.664 8.951 8.290 0.180 0.111 0.471 239 S N 1.259 117.009 115.700 0.083 0.000 4.198 239 S HA 0.189 4.793 4.470 0.223 0.000 0.202 239 S C -1.035 173.538 174.600 -0.045 0.000 1.124 239 S CA -0.037 58.236 58.200 0.121 0.000 1.050 239 S CB 0.972 64.269 63.200 0.161 0.000 1.401 239 S HN 0.472 8.813 8.310 0.052 0.000 0.589 240 L N -0.220 120.984 121.223 -0.031 0.000 2.350 240 L HA 0.346 4.573 4.340 -0.188 0.000 0.260 240 L C 0.347 177.189 176.870 -0.047 0.000 1.015 240 L CA -0.523 54.266 54.840 -0.085 0.000 0.821 240 L CB 2.965 45.006 42.059 -0.031 0.000 1.370 240 L HN -0.049 8.192 8.230 0.018 0.000 0.416 241 N N 1.737 120.402 118.700 -0.058 0.000 2.132 241 N HA -0.200 4.510 4.740 -0.049 0.000 0.191 241 N C 0.132 175.630 175.510 -0.019 0.000 1.015 241 N CA 2.453 55.478 53.050 -0.042 0.000 0.864 241 N CB 0.031 38.494 38.487 -0.040 0.000 1.006 241 N HN 0.560 8.891 8.380 -0.083 0.000 0.430 242 G N -4.806 103.988 108.800 -0.009 0.000 5.252 242 G HA2 0.047 4.010 3.960 0.005 0.000 0.214 242 G HA3 0.047 4.007 3.960 0.001 0.000 0.214 242 G C -1.306 173.600 174.900 0.010 0.000 0.817 242 G CA -0.041 45.060 45.100 0.002 0.000 0.715 242 G HN -0.243 8.033 8.290 -0.011 0.008 0.480 243 Q N 0.451 120.260 119.800 0.015 0.000 2.297 243 Q HA -0.083 4.269 4.340 0.019 0.000 0.203 243 Q C 0.109 176.129 176.000 0.033 0.000 0.931 243 Q CA 1.162 56.979 55.803 0.024 0.000 0.885 243 Q CB 0.979 29.734 28.738 0.028 0.000 0.991 243 Q HN -0.226 7.948 8.270 0.012 0.103 0.498 244 R N -2.748 117.776 120.500 0.040 0.000 2.766 244 R HA 0.311 4.676 4.340 0.043 0.000 0.270 244 R C -1.600 174.733 176.300 0.054 0.000 1.035 244 R CA -1.062 55.068 56.100 0.049 0.000 0.911 244 R CB 3.201 33.537 30.300 0.060 0.000 1.243 244 R HN -0.472 7.820 8.270 0.038 0.000 0.460 245 G N -0.110 108.729 108.800 0.064 0.000 3.594 245 G HA2 0.207 4.357 3.960 0.087 0.000 0.295 245 G HA3 0.207 4.201 3.960 0.056 0.000 0.295 245 G C -0.859 174.102 174.900 0.101 0.000 1.576 245 G CA 0.479 45.624 45.100 0.075 0.000 0.661 245 G HN 0.361 8.690 8.290 0.064 0.000 0.452 246 E N 0.311 120.599 120.200 0.147 0.000 2.415 246 E HA 0.009 4.456 4.350 0.163 0.000 0.262 246 E C -1.638 175.123 176.600 0.268 0.000 1.038 246 E CA -0.158 56.368 56.400 0.211 0.000 0.921 246 E CB 1.163 31.003 29.700 0.233 0.000 0.950 246 E HN -0.108 8.341 8.360 0.148 0.000 0.438 247 c N -1.248 117.504 118.600 0.253 0.000 3.171 247 c HA 0.732 5.334 4.570 -0.161 -0.129 0.308 247 c C -1.383 172.881 174.090 0.290 0.000 1.334 247 c CA -1.192 55.186 56.329 0.081 0.000 1.473 247 c CB 3.206 45.675 42.510 -0.069 0.000 1.866 247 c HN 0.285 8.668 8.230 0.256 0.000 0.465 248 W N -2.052 119.257 121.300 0.014 0.000 2.988 248 W HA 0.385 5.059 4.660 0.023 0.000 0.355 248 W C -2.678 173.855 176.519 0.024 0.000 1.233 248 W CA -1.597 55.758 57.345 0.016 0.000 1.176 248 W CB 0.950 30.410 29.460 0.001 0.000 1.477 248 W HN 0.590 8.318 8.180 -0.752 0.000 0.582 249 c N -2.579 116.061 118.600 0.066 0.000 2.345 249 c HA 0.823 5.468 4.570 -0.095 -0.133 0.370 249 c C 0.056 174.191 174.090 0.075 0.000 1.209 249 c CA -2.921 53.409 56.329 0.001 0.000 2.133 249 c CB 2.669 45.212 42.510 0.055 0.000 2.293 249 c HN 0.008 8.374 8.230 0.228 0.000 0.544 250 V N -0.311 119.639 119.914 0.060 0.000 2.417 250 V HA 0.345 4.556 4.120 0.152 0.000 0.291 250 V C -1.062 175.078 176.094 0.076 0.000 1.024 250 V CA -1.344 61.020 62.300 0.108 0.000 0.861 250 V CB 2.432 34.339 31.823 0.141 0.000 0.985 250 V HN 0.343 8.448 8.190 0.025 0.100 0.436 251 N N 7.216 125.957 118.700 0.068 0.000 2.124 251 N HA 0.067 4.836 4.740 0.048 0.000 0.188 251 N C -0.878 174.647 175.510 0.025 0.000 1.045 251 N CA 2.115 55.193 53.050 0.046 0.000 0.846 251 N CB -1.459 37.054 38.487 0.042 0.000 1.020 251 N HN 0.532 8.960 8.380 0.079 0.000 0.432 252 P HA 0.168 4.575 4.420 -0.021 0.000 0.278 252 P C -0.803 176.470 177.300 -0.045 0.000 1.266 252 P CA -0.818 62.267 63.100 -0.026 0.000 0.807 252 P CB 0.630 32.300 31.700 -0.050 0.000 1.094 253 N N -2.305 116.340 118.700 -0.092 0.000 2.409 253 N HA -0.180 4.517 4.740 -0.072 0.000 0.179 253 N C 0.651 175.888 175.510 -0.454 0.000 1.032 253 N CA 1.483 54.437 53.050 -0.160 0.000 0.898 253 N CB 0.229 38.644 38.487 -0.121 0.000 0.971 253 N HN 0.297 8.622 8.380 -0.092 0.000 0.441 254 T N -2.404 111.930 114.554 -0.367 0.000 3.023 254 T HA -0.100 3.834 4.350 -0.692 0.000 0.266 254 T C 0.777 175.260 174.700 -0.362 0.000 1.093 254 T CA 1.130 62.953 62.100 -0.461 0.000 1.129 254 T CB 0.106 68.847 68.868 -0.211 0.000 0.899 254 T HN -0.436 7.655 8.240 -0.217 0.018 0.491 255 G N 1.322 110.058 108.800 -0.107 0.000 2.269 255 G HA2 -0.393 3.673 3.960 0.176 0.000 0.277 255 G HA3 -0.393 3.818 3.960 0.418 0.000 0.277 255 G C -0.613 174.413 174.900 0.211 0.000 1.008 255 G CA 0.981 46.193 45.100 0.187 0.000 0.774 255 G HN -0.451 7.607 8.290 -0.120 0.160 0.511 256 K N -2.520 117.918 120.400 0.063 0.000 2.438 256 K HA 0.160 4.507 4.320 0.044 0.000 0.205 256 K C 0.140 176.697 176.600 -0.071 0.000 1.033 256 K CA -0.390 55.906 56.287 0.015 0.000 1.089 256 K CB 0.084 32.587 32.500 0.005 0.000 0.857 256 K HN -0.174 8.018 8.250 -0.012 0.051 0.522 257 L N 0.709 121.886 121.223 -0.077 0.000 3.035 257 L HA 0.092 4.314 4.340 -0.197 0.000 0.232 257 L C -0.898 175.850 176.870 -0.203 0.000 1.341 257 L CA -1.197 53.544 54.840 -0.165 0.000 1.177 257 L CB -0.763 41.199 42.059 -0.162 0.000 1.555 257 L HN -0.179 7.981 8.230 -0.018 0.059 0.473 258 I N -0.471 119.965 120.570 -0.223 0.000 2.815 258 I HA -0.200 3.790 4.170 -0.300 0.000 0.291 258 I C 1.426 177.366 176.117 -0.293 0.000 1.209 258 I CA 0.433 61.533 61.300 -0.333 0.000 1.431 258 I CB 0.725 38.415 38.000 -0.516 0.000 1.351 258 I HN -0.783 7.205 8.210 -0.206 0.098 0.585 259 Q N 6.771 126.436 119.800 -0.224 0.000 2.557 259 Q HA -0.192 4.080 4.340 -0.114 0.000 0.217 259 Q C 0.227 176.175 176.000 -0.086 0.000 0.978 259 Q CA 0.839 56.584 55.803 -0.096 0.000 0.950 259 Q CB -0.941 27.815 28.738 0.030 0.000 0.991 259 Q HN 0.594 8.722 8.270 -0.237 0.000 0.533 260 G N -2.114 106.586 108.800 -0.166 0.000 2.159 260 G HA2 -0.282 3.577 3.960 -0.169 0.000 0.256 260 G HA3 -0.282 3.626 3.960 -0.087 0.000 0.256 260 G C -1.211 173.617 174.900 -0.120 0.000 0.977 260 G CA -0.117 44.902 45.100 -0.136 0.000 0.652 260 G HN -0.544 7.490 8.290 -0.236 0.113 0.531 261 A N -0.202 122.533 122.820 -0.140 0.000 2.644 261 A HA 0.401 4.666 4.320 -0.092 0.000 0.343 261 A C -2.622 174.847 177.584 -0.192 0.000 1.324 261 A CA -2.777 49.189 52.037 -0.118 0.000 0.846 261 A CB 0.718 19.681 19.000 -0.061 0.000 1.128 261 A HN -0.381 7.596 8.150 -0.169 0.071 0.484 262 P HA -0.081 4.087 4.420 -0.419 0.000 0.242 262 P C -1.221 175.987 177.300 -0.153 0.000 1.197 262 P CA 0.256 63.201 63.100 -0.259 0.000 0.765 262 P CB 0.567 32.135 31.700 -0.219 0.000 0.936 263 T N -1.692 112.811 114.554 -0.085 0.000 2.949 263 T HA 0.102 4.602 4.350 -0.006 -0.153 0.300 263 T C -1.857 172.840 174.700 -0.005 0.000 0.988 263 T CA -1.332 60.756 62.100 -0.020 0.000 0.993 263 T CB 1.132 70.006 68.868 0.011 0.000 0.984 263 T HN -0.764 7.326 8.240 -0.089 0.096 0.442 264 I N 6.308 126.897 120.570 0.031 0.000 2.577 264 I HA 0.097 4.287 4.170 0.033 0.000 0.300 264 I C 1.107 177.260 176.117 0.060 0.000 0.990 264 I CA -1.207 60.124 61.300 0.053 0.000 1.283 264 I CB 1.525 39.584 38.000 0.098 0.000 1.411 264 I HN -0.103 8.344 8.210 0.057 -0.202 0.515 265 R N 6.000 126.531 120.500 0.051 0.000 2.170 265 R HA -0.324 4.040 4.340 0.041 0.000 0.242 265 R C 0.422 176.753 176.300 0.052 0.000 1.145 265 R CA 2.295 58.423 56.100 0.046 0.000 0.984 265 R CB 0.047 30.370 30.300 0.039 0.000 0.869 265 R HN 0.664 8.962 8.270 0.047 0.000 0.455 266 G N -3.838 105.000 108.800 0.064 0.000 2.977 266 G HA2 -0.135 3.872 3.960 0.079 0.000 0.211 266 G HA3 -0.135 3.856 3.960 0.053 0.000 0.211 266 G C -1.399 173.538 174.900 0.063 0.000 0.994 266 G CA -0.468 44.671 45.100 0.065 0.000 0.795 266 G HN 0.010 8.311 8.290 0.073 0.033 0.518 267 D N 2.499 122.935 120.400 0.061 0.000 2.317 267 D HA 0.339 5.008 4.640 0.048 0.000 0.234 267 D C -1.135 175.211 176.300 0.076 0.000 1.112 267 D CA -3.136 50.898 54.000 0.057 0.000 0.840 267 D CB 1.484 42.311 40.800 0.045 0.000 1.078 267 D HN -0.235 8.172 8.370 0.060 0.000 0.486 268 P HA 0.126 4.716 4.420 0.144 -0.083 0.235 268 P C -1.243 176.112 177.300 0.091 0.000 1.765 268 P CA -0.126 63.035 63.100 0.102 0.000 1.034 268 P CB -1.546 30.198 31.700 0.073 0.000 1.984 269 E N 1.405 121.662 120.200 0.094 0.000 1.858 269 E HA -0.017 4.380 4.350 0.078 0.000 0.267 269 E C -0.586 176.095 176.600 0.134 0.000 1.215 269 E CA -0.185 56.273 56.400 0.096 0.000 0.952 269 E CB -0.884 28.867 29.700 0.086 0.000 1.058 269 E HN -0.127 8.221 8.360 0.095 0.069 0.407 270 c N 5.692 124.375 118.600 0.138 0.000 2.499 270 c HA 0.041 4.719 4.570 0.179 0.000 0.386 270 c C -0.141 174.078 174.090 0.215 0.000 1.293 270 c CA 0.769 57.199 56.329 0.168 0.000 1.884 270 c CB -0.962 41.637 42.510 0.148 0.000 2.509 270 c HN 0.503 8.799 8.230 0.111 0.000 0.566 271 H N 5.643 124.770 119.070 0.094 0.000 2.526 271 H HA 0.068 4.670 4.556 0.077 0.000 0.181 271 H C -1.041 174.352 175.328 0.109 0.000 0.885 271 H CA 0.015 56.114 56.048 0.084 0.000 0.889 271 H CB 1.158 30.957 29.762 0.062 0.000 1.050 271 H HN 0.664 9.089 8.280 0.241 0.000 0.465 272 L N -4.596 116.665 121.223 0.062 0.000 2.816 272 L HA 0.360 4.789 4.340 0.147 0.000 0.262 272 L C -1.990 174.991 176.870 0.186 0.000 1.106 272 L CA -0.749 54.120 54.840 0.047 0.000 0.973 272 L CB 0.935 42.889 42.059 -0.175 0.000 1.570 272 L HN -0.511 7.807 8.230 0.147 0.000 0.379 273 F N -6.576 113.361 119.950 -0.021 0.000 2.915 273 F HA 0.322 4.811 4.527 -0.062 0.000 0.347 273 F C -1.837 173.884 175.800 -0.131 0.000 1.104 273 F CA -0.992 56.953 58.000 -0.092 0.000 1.126 273 F CB 0.911 39.812 39.000 -0.165 0.000 1.145 273 F HN -0.156 8.016 8.300 -0.214 0.000 0.541 274 Y N 3.129 123.111 120.300 -0.530 0.000 2.676 274 Y HA 0.074 4.445 4.550 -0.299 0.000 0.338 274 Y C -0.242 175.547 175.900 -0.185 0.000 1.057 274 Y CA -0.463 57.399 58.100 -0.397 0.000 1.314 274 Y CB -1.146 37.009 38.460 -0.509 0.000 1.164 274 Y HN -0.338 7.747 8.280 -0.324 0.000 0.509 275 N N 5.051 123.767 118.700 0.026 0.000 2.482 275 N HA -0.093 4.661 4.740 0.024 0.000 0.260 275 N C 0.319 175.862 175.510 0.054 0.000 1.236 275 N CA 0.490 53.560 53.050 0.033 0.000 0.938 275 N CB 1.039 39.540 38.487 0.025 0.000 1.128 275 N HN 0.229 8.612 8.380 0.004 0.000 0.448 276 E N 1.691 121.910 120.200 0.031 0.000 2.099 276 E HA -0.099 4.278 4.350 0.045 0.000 0.191 276 E C -0.751 175.863 176.600 0.024 0.000 0.962 276 E CA 0.760 57.176 56.400 0.026 0.000 0.826 276 E CB 0.281 29.981 29.700 -0.001 0.000 0.788 276 E HN 0.268 8.640 8.360 0.019 0.000 0.461 277 Q N -0.308 119.502 119.800 0.017 0.000 2.239 277 Q HA -0.111 4.236 4.340 0.012 0.000 0.286 277 Q C 0.041 176.051 176.000 0.017 0.000 1.102 277 Q CA 0.283 56.095 55.803 0.014 0.000 0.936 277 Q CB -0.182 28.563 28.738 0.011 0.000 1.127 277 Q HN -0.203 8.076 8.270 0.014 0.000 0.380 278 Q N 6.314 126.124 119.800 0.016 0.000 2.962 278 Q HA -0.221 4.129 4.340 0.018 0.000 0.251 278 Q C -0.649 175.358 176.000 0.013 0.000 1.380 278 Q CA 0.120 55.933 55.803 0.016 0.000 0.926 278 Q CB -1.801 26.947 28.738 0.016 0.000 1.704 278 Q HN 0.416 8.695 8.270 0.015 0.000 0.563 279 E N 2.206 122.413 120.200 0.012 0.000 2.017 279 E HA -0.225 4.131 4.350 0.010 0.000 0.193 279 E C -0.303 176.303 176.600 0.010 0.000 0.997 279 E CA 1.582 57.989 56.400 0.011 0.000 0.804 279 E CB 0.447 30.153 29.700 0.011 0.000 0.757 279 E HN -0.047 8.258 8.360 0.014 0.063 0.448 280 A N -2.712 120.114 122.820 0.010 0.000 2.386 280 A HA 0.337 4.664 4.320 0.011 0.000 0.308 280 A C -0.583 177.009 177.584 0.012 0.000 1.128 280 A CA -0.666 51.377 52.037 0.011 0.000 0.789 280 A CB 1.961 20.966 19.000 0.009 0.000 1.325 280 A HN -0.078 8.078 8.150 0.011 0.000 0.437 281 R N -0.591 119.917 120.500 0.014 0.000 2.437 281 R HA 0.024 4.374 4.340 0.018 0.000 0.257 281 R C -0.150 176.165 176.300 0.025 0.000 0.927 281 R CA -0.457 55.654 56.100 0.018 0.000 1.078 281 R CB 0.471 30.781 30.300 0.017 0.000 1.161 281 R HN 0.593 8.871 8.270 0.014 0.000 0.529 282 G N 0.691 109.506 108.800 0.025 0.000 2.755 282 G HA2 -0.137 3.840 3.960 0.028 0.000 0.686 282 G HA3 -0.137 3.851 3.960 0.046 0.000 0.686 282 G C -1.693 173.237 174.900 0.051 0.000 1.427 282 G CA -0.616 44.507 45.100 0.038 0.000 0.873 282 G HN -0.599 7.653 8.290 0.019 0.049 0.580 283 V N -1.105 118.847 119.914 0.063 0.000 2.733 283 V HA 0.365 4.500 4.120 0.024 0.000 0.306 283 V C -1.212 174.948 176.094 0.109 0.000 1.084 283 V CA -1.126 61.203 62.300 0.049 0.000 0.905 283 V CB 2.129 33.964 31.823 0.020 0.000 1.010 283 V HN 0.188 8.416 8.190 0.063 0.000 0.424 284 H N 5.203 124.259 119.070 -0.024 0.000 3.049 284 H HA 0.052 4.589 4.556 -0.031 0.000 0.212 284 H C -0.989 174.322 175.328 -0.029 0.000 0.894 284 H CA 0.173 56.203 56.048 -0.030 0.000 0.968 284 H CB 0.957 30.697 29.762 -0.038 0.000 1.271 284 H HN 0.149 8.363 8.280 -0.111 0.000 0.531 285 T N 2.627 116.799 114.554 -0.636 0.000 2.734 285 T HA -0.147 3.998 4.350 -0.343 0.000 0.269 285 T C -0.268 174.323 174.700 -0.181 0.000 0.964 285 T CA 1.196 63.045 62.100 -0.418 0.000 1.226 285 T CB -0.860 67.740 68.868 -0.447 0.000 0.910 285 T HN -0.167 7.479 8.240 -0.991 0.000 0.534 286 Q N 4.792 124.527 119.800 -0.108 0.000 2.444 286 Q HA 0.072 4.371 4.340 -0.069 0.000 0.239 286 Q C -1.096 174.874 176.000 -0.051 0.000 0.853 286 Q CA -0.169 55.593 55.803 -0.069 0.000 0.856 286 Q CB 1.911 30.616 28.738 -0.055 0.000 1.413 286 Q HN 0.346 8.560 8.270 -0.094 0.000 0.437 287 R N 3.598 124.071 120.500 -0.045 0.000 2.747 287 R HA 0.134 4.456 4.340 -0.030 0.000 0.278 287 R C -0.734 175.546 176.300 -0.033 0.000 1.153 287 R CA 0.130 56.210 56.100 -0.034 0.000 1.206 287 R CB 0.901 31.183 30.300 -0.029 0.000 1.161 287 R HN 0.236 8.478 8.270 -0.047 0.000 0.589 288 M N 2.657 122.240 119.600 -0.029 0.000 2.022 288 M HA 0.186 4.646 4.480 -0.033 0.000 0.298 288 M C -1.409 174.877 176.300 -0.023 0.000 0.909 288 M CA -0.149 55.133 55.300 -0.029 0.000 0.914 288 M CB -0.325 32.255 32.600 -0.033 0.000 1.486 288 M HN 0.062 8.337 8.290 -0.024 0.000 0.415 289 Q N 0.000 119.787 119.800 -0.022 0.000 2.315 289 Q HA 0.000 4.331 4.340 -0.016 0.000 0.214 289 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 289 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 289 Q HN 0.000 8.256 8.270 -0.024 0.000 0.481