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 2rkl_1_B DATA FIRST_RESID 281 DATA SEQUENCE KDELTKIMDR ASKIEQIQKL AKYAISALNY EDLPTAKDEL TKALDLLNSI 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 281 K HA 0.000 nan 4.320 nan 0.000 0.191 281 K C 0.000 176.599 176.600 -0.002 0.000 0.988 281 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 281 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 282 D N 1.703 122.102 120.400 -0.002 0.000 2.162 282 D HA -0.074 4.566 4.640 -0.000 0.000 0.203 282 D C 1.385 177.684 176.300 -0.002 0.000 0.967 282 D CA 0.943 54.942 54.000 -0.002 0.000 0.840 282 D CB 0.220 41.019 40.800 -0.002 0.000 0.972 282 D HN 0.252 nan 8.370 nan 0.000 0.482 283 E N 0.536 120.735 120.200 -0.002 0.000 2.204 283 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 283 E C 2.391 178.989 176.600 -0.003 0.000 0.989 283 E CA 0.317 56.715 56.400 -0.002 0.000 0.824 283 E CB -0.036 29.663 29.700 -0.002 0.000 0.756 283 E HN 0.399 nan 8.360 nan 0.000 0.477 284 L N 0.246 121.468 121.223 -0.002 0.000 2.072 284 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 284 L C 2.440 179.308 176.870 -0.003 0.000 1.079 284 L CA 1.251 56.090 54.840 -0.003 0.000 0.752 284 L CB -1.274 40.783 42.059 -0.002 0.000 0.906 284 L HN -0.014 nan 8.230 nan 0.000 0.436 285 T N 0.129 114.682 114.554 -0.003 0.000 2.737 285 T HA -0.243 4.107 4.350 -0.000 0.000 0.269 285 T C 1.946 176.644 174.700 -0.003 0.000 1.040 285 T CA 1.825 63.924 62.100 -0.003 0.000 1.142 285 T CB -0.138 68.728 68.868 -0.003 0.000 0.861 285 T HN 0.268 nan 8.240 nan 0.000 0.456 286 K N 0.596 120.994 120.400 -0.003 0.000 2.025 286 K HA 0.026 4.346 4.320 -0.000 0.000 0.207 286 K C 2.181 178.779 176.600 -0.004 0.000 1.049 286 K CA 1.143 57.428 56.287 -0.004 0.000 0.933 286 K CB -0.231 32.267 32.500 -0.003 0.000 0.714 286 K HN 0.300 nan 8.250 nan 0.000 0.438 287 I N 0.603 121.171 120.570 -0.004 0.000 2.315 287 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 287 I C 2.414 178.528 176.117 -0.006 0.000 1.117 287 I CA 1.051 62.347 61.300 -0.005 0.000 1.404 287 I CB -0.154 37.844 38.000 -0.004 0.000 1.071 287 I HN 0.228 nan 8.210 nan 0.000 0.419 288 M N 0.130 119.727 119.600 -0.005 0.000 2.156 288 M HA -0.174 4.306 4.480 -0.000 0.000 0.264 288 M C 1.805 178.101 176.300 -0.007 0.000 1.067 288 M CA 1.601 56.897 55.300 -0.006 0.000 1.131 288 M CB -0.509 32.088 32.600 -0.005 0.000 1.368 288 M HN 0.142 nan 8.290 nan 0.000 0.416 289 D N 0.124 120.520 120.400 -0.006 0.000 2.123 289 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 289 D C 1.953 178.248 176.300 -0.008 0.000 0.992 289 D CA 1.251 55.247 54.000 -0.007 0.000 0.833 289 D CB -0.311 40.486 40.800 -0.005 0.000 0.954 289 D HN 0.121 nan 8.370 nan 0.000 0.455 290 R N 1.116 121.611 120.500 -0.008 0.000 2.073 290 R HA -0.019 4.321 4.340 -0.000 0.000 0.234 290 R C 1.954 178.247 176.300 -0.011 0.000 1.134 290 R CA 1.843 57.938 56.100 -0.009 0.000 0.952 290 R CB -0.862 29.434 30.300 -0.008 0.000 0.850 290 R HN 0.085 nan 8.270 nan 0.000 0.433 291 A N -0.437 122.377 122.820 -0.011 0.000 1.877 291 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 291 A C 2.266 179.840 177.584 -0.016 0.000 1.186 291 A CA 2.018 54.047 52.037 -0.013 0.000 0.620 291 A CB -0.826 18.167 19.000 -0.011 0.000 0.822 291 A HN 0.457 nan 8.150 nan 0.000 0.443 292 S N -0.503 115.188 115.700 -0.015 0.000 2.368 292 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 292 S C 1.989 176.576 174.600 -0.021 0.000 1.030 292 S CA 1.665 59.854 58.200 -0.017 0.000 0.999 292 S CB -0.244 62.948 63.200 -0.013 0.000 0.844 292 S HN 0.674 nan 8.310 nan 0.000 0.459 293 K N 1.050 121.439 120.400 -0.018 0.000 2.057 293 K HA 0.002 4.322 4.320 -0.000 0.000 0.207 293 K C 1.988 178.573 176.600 -0.025 0.000 1.049 293 K CA 1.162 57.438 56.287 -0.020 0.000 0.931 293 K CB -0.252 32.239 32.500 -0.015 0.000 0.714 293 K HN 0.289 nan 8.250 nan 0.000 0.440 294 I N 1.073 121.629 120.570 -0.023 0.000 2.226 294 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 294 I C 2.015 178.110 176.117 -0.037 0.000 1.100 294 I CA 1.464 62.748 61.300 -0.026 0.000 1.374 294 I CB -0.231 37.757 38.000 -0.021 0.000 1.057 294 I HN 0.284 nan 8.210 nan 0.000 0.413 295 E N 0.243 120.421 120.200 -0.038 0.000 2.110 295 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 295 E C 2.146 178.703 176.600 -0.072 0.000 0.988 295 E CA 1.062 57.432 56.400 -0.049 0.000 0.804 295 E CB -0.106 29.570 29.700 -0.041 0.000 0.745 295 E HN 0.481 nan 8.360 nan 0.000 0.458 296 Q N 0.623 120.384 119.800 -0.064 0.000 2.079 296 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 296 Q C 2.149 178.092 176.000 -0.095 0.000 0.974 296 Q CA 1.143 56.897 55.803 -0.081 0.000 0.840 296 Q CB 0.004 28.712 28.738 -0.051 0.000 0.898 296 Q HN 0.301 nan 8.270 nan 0.000 0.430 297 I N 0.641 121.172 120.570 -0.066 0.000 2.179 297 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 297 I C 2.476 178.547 176.117 -0.077 0.000 1.088 297 I CA 1.398 62.663 61.300 -0.059 0.000 1.357 297 I CB -0.271 37.707 38.000 -0.037 0.000 1.051 297 I HN 0.295 nan 8.210 nan 0.000 0.409 298 Q N 0.534 120.287 119.800 -0.078 0.000 2.084 298 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 298 Q C 2.275 178.192 176.000 -0.138 0.000 0.978 298 Q CA 1.558 57.312 55.803 -0.083 0.000 0.844 298 Q CB -0.223 28.477 28.738 -0.065 0.000 0.898 298 Q HN 0.416 nan 8.270 nan 0.000 0.426 299 K N 1.013 121.289 120.400 -0.206 0.000 2.026 299 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 299 K C 2.015 178.274 176.600 -0.568 0.000 1.048 299 K CA 1.012 57.058 56.287 -0.402 0.000 0.929 299 K CB -0.080 32.160 32.500 -0.434 0.000 0.713 299 K HN 0.159 nan 8.250 nan 0.000 0.439 300 L N 0.532 121.546 121.223 -0.348 0.000 2.046 300 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 300 L C 2.652 179.486 176.870 -0.059 0.000 1.077 300 L CA 1.264 55.995 54.840 -0.183 0.000 0.747 300 L CB -0.514 41.505 42.059 -0.067 0.000 0.896 300 L HN 0.294 nan 8.230 nan 0.000 0.432 301 A N 0.094 122.876 122.820 -0.064 0.000 1.902 301 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 301 A C 2.408 179.996 177.584 0.007 0.000 1.181 301 A CA 2.053 54.080 52.037 -0.017 0.000 0.623 301 A CB -0.489 18.497 19.000 -0.023 0.000 0.818 301 A HN 0.367 nan 8.150 nan 0.000 0.443 302 K N -1.660 118.723 120.400 -0.028 0.000 2.057 302 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 302 K C 1.834 178.525 176.600 0.152 0.000 1.049 302 K CA 1.700 58.003 56.287 0.026 0.000 0.931 302 K CB -0.389 32.097 32.500 -0.023 0.000 0.714 302 K HN 0.439 nan 8.250 nan 0.000 0.440 303 Y N 0.658 120.956 120.300 -0.003 0.000 2.165 303 Y HA -0.152 4.398 4.550 0.000 0.000 0.286 303 Y C 2.524 178.420 175.900 -0.007 0.000 1.155 303 Y CA 0.809 58.902 58.100 -0.012 0.000 1.164 303 Y CB -1.117 37.333 38.460 -0.017 0.000 0.978 303 Y HN 0.226 nan 8.280 nan 0.000 0.513 304 A N 0.053 122.976 122.820 0.172 0.000 1.898 304 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 304 A C 2.384 180.017 177.584 0.081 0.000 1.181 304 A CA 1.460 53.556 52.037 0.098 0.000 0.620 304 A CB -1.076 17.965 19.000 0.069 0.000 0.819 304 A HN 0.403 nan 8.150 nan 0.000 0.442 305 I N -0.581 120.037 120.570 0.080 0.000 2.151 305 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 305 I C 2.864 179.037 176.117 0.093 0.000 1.080 305 I CA 1.690 63.034 61.300 0.072 0.000 1.339 305 I CB -0.230 37.807 38.000 0.061 0.000 1.039 305 I HN 0.408 nan 8.210 nan 0.000 0.409 306 S N 0.266 116.030 115.700 0.107 0.000 2.355 306 S HA -0.159 4.311 4.470 -0.000 0.000 0.222 306 S C 2.249 176.929 174.600 0.133 0.000 1.031 306 S CA 1.294 59.569 58.200 0.125 0.000 0.993 306 S CB -0.278 62.974 63.200 0.087 0.000 0.859 306 S HN 0.464 nan 8.310 nan 0.000 0.453 307 A N 1.435 124.291 122.820 0.059 0.000 1.917 307 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 307 A C 2.180 179.831 177.584 0.111 0.000 1.182 307 A CA 1.635 53.695 52.037 0.039 0.000 0.633 307 A CB -0.847 18.160 19.000 0.011 0.000 0.819 307 A HN 0.594 nan 8.150 nan 0.000 0.448 308 L N -0.411 120.872 121.223 0.099 0.000 2.141 308 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 308 L C 2.158 179.090 176.870 0.102 0.000 1.094 308 L CA 0.777 55.670 54.840 0.087 0.000 0.763 308 L CB -0.621 41.474 42.059 0.060 0.000 0.908 308 L HN 0.350 nan 8.230 nan 0.000 0.437 309 N N -0.134 118.650 118.700 0.140 0.000 2.149 309 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 309 N C 1.165 176.711 175.510 0.059 0.000 1.019 309 N CA 1.482 54.593 53.050 0.103 0.000 0.857 309 N CB -0.230 38.337 38.487 0.133 0.000 0.997 309 N HN 0.354 nan 8.380 nan 0.000 0.426 310 Y N 0.826 121.127 120.300 0.001 0.000 2.495 310 Y HA 0.169 4.719 4.550 -0.000 0.000 0.293 310 Y C 0.381 176.279 175.900 -0.002 0.000 1.186 310 Y CA -0.501 57.597 58.100 -0.003 0.000 1.266 310 Y CB -0.505 37.950 38.460 -0.008 0.000 1.101 310 Y HN 0.016 nan 8.280 nan 0.000 0.517 311 E N 0.196 120.467 120.200 0.117 0.000 2.604 311 E HA -0.298 4.052 4.350 -0.000 0.000 0.255 311 E C -0.401 176.240 176.600 0.069 0.000 1.164 311 E CA 0.767 57.209 56.400 0.070 0.000 0.737 311 E CB -0.639 29.084 29.700 0.039 0.000 1.317 311 E HN 0.359 nan 8.360 nan 0.000 0.417 312 D N 0.600 121.052 120.400 0.086 0.000 2.517 312 D HA 0.082 4.722 4.640 -0.000 0.000 0.220 312 D C 1.153 177.474 176.300 0.034 0.000 1.158 312 D CA -0.005 54.026 54.000 0.052 0.000 0.992 312 D CB 0.059 40.880 40.800 0.035 0.000 1.058 312 D HN 0.247 nan 8.370 nan 0.000 0.516 313 L N 3.130 124.371 121.223 0.029 0.000 2.056 313 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 313 L C -0.520 176.360 176.870 0.018 0.000 1.078 313 L CA 0.868 55.722 54.840 0.024 0.000 0.749 313 L CB -1.535 40.536 42.059 0.021 0.000 0.901 313 L HN 0.279 nan 8.230 nan 0.000 0.433 314 P HA -0.142 nan 4.420 nan 0.000 0.215 314 P C 1.656 178.960 177.300 0.007 0.000 1.157 314 P CA 1.538 64.644 63.100 0.008 0.000 0.868 314 P CB -0.077 31.625 31.700 0.004 0.000 0.788 315 T N -0.524 114.031 114.554 0.002 0.000 2.708 315 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 315 T C 1.922 176.630 174.700 0.014 0.000 1.037 315 T CA 1.675 63.773 62.100 -0.004 0.000 1.146 315 T CB -1.051 67.800 68.868 -0.028 0.000 0.865 315 T HN 0.048 nan 8.240 nan 0.000 0.435 316 A N 1.809 124.642 122.820 0.021 0.000 1.908 316 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 316 A C 2.267 179.869 177.584 0.031 0.000 1.181 316 A CA 1.764 53.822 52.037 0.034 0.000 0.627 316 A CB -0.493 18.529 19.000 0.036 0.000 0.818 316 A HN 0.474 nan 8.150 nan 0.000 0.445 317 K N -0.752 119.662 120.400 0.023 0.000 2.026 317 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 317 K C 1.901 178.513 176.600 0.020 0.000 1.048 317 K CA 1.619 57.917 56.287 0.019 0.000 0.929 317 K CB -0.270 32.239 32.500 0.015 0.000 0.713 317 K HN 0.547 nan 8.250 nan 0.000 0.439 318 D N 0.818 121.230 120.400 0.020 0.000 2.123 318 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 318 D C 1.578 177.897 176.300 0.031 0.000 0.992 318 D CA 1.436 55.449 54.000 0.021 0.000 0.833 318 D CB 0.197 41.007 40.800 0.017 0.000 0.954 318 D HN 0.218 nan 8.370 nan 0.000 0.455 319 E N -0.518 119.709 120.200 0.044 0.000 2.072 319 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 319 E C 2.303 178.927 176.600 0.040 0.000 0.982 319 E CA 0.488 56.926 56.400 0.063 0.000 0.803 319 E CB -0.017 29.745 29.700 0.105 0.000 0.755 319 E HN 0.337 nan 8.360 nan 0.000 0.453 320 L N 0.640 121.883 121.223 0.033 0.000 2.141 320 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 320 L C 2.397 179.275 176.870 0.015 0.000 1.094 320 L CA 0.957 55.809 54.840 0.021 0.000 0.763 320 L CB -0.378 41.694 42.059 0.020 0.000 0.908 320 L HN 0.192 nan 8.230 nan 0.000 0.437 321 T N -0.650 113.913 114.554 0.016 0.000 2.737 321 T HA -0.215 4.135 4.350 -0.000 0.000 0.265 321 T C 1.937 176.643 174.700 0.010 0.000 1.038 321 T CA 1.236 63.342 62.100 0.011 0.000 1.144 321 T CB -0.048 68.827 68.868 0.012 0.000 0.866 321 T HN 0.211 nan 8.240 nan 0.000 0.434 322 K N 0.962 121.370 120.400 0.013 0.000 2.063 322 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 322 K C 2.506 179.108 176.600 0.004 0.000 1.048 322 K CA 1.259 57.553 56.287 0.011 0.000 0.928 322 K CB -0.315 32.196 32.500 0.019 0.000 0.713 322 K HN 0.276 nan 8.250 nan 0.000 0.442 323 A N 1.170 123.991 122.820 0.002 0.000 1.877 323 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 323 A C 2.025 179.605 177.584 -0.006 0.000 1.186 323 A CA 1.387 53.419 52.037 -0.008 0.000 0.620 323 A CB -0.622 18.371 19.000 -0.011 0.000 0.822 323 A HN 0.374 nan 8.150 nan 0.000 0.443 324 L N -0.004 121.218 121.223 -0.001 0.000 2.093 324 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 324 L C 1.581 178.450 176.870 -0.001 0.000 1.085 324 L CA 2.349 57.189 54.840 -0.001 0.000 0.755 324 L CB -0.711 41.349 42.059 0.002 0.000 0.904 324 L HN 0.324 nan 8.230 nan 0.000 0.435 325 D N -0.519 119.881 120.400 -0.000 0.000 2.097 325 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 325 D C 2.350 178.648 176.300 -0.002 0.000 0.989 325 D CA 1.513 55.513 54.000 -0.000 0.000 0.827 325 D CB -0.225 40.576 40.800 0.002 0.000 0.966 325 D HN 0.339 nan 8.370 nan 0.000 0.456 326 L N 0.104 121.324 121.223 -0.004 0.000 2.017 326 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 326 L C 2.396 179.261 176.870 -0.008 0.000 1.073 326 L CA 0.514 55.350 54.840 -0.007 0.000 0.745 326 L CB -0.334 41.718 42.059 -0.011 0.000 0.894 326 L HN 0.091 nan 8.230 nan 0.000 0.432 327 L N 0.088 121.306 121.223 -0.008 0.000 2.046 327 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 327 L C 1.894 178.761 176.870 -0.006 0.000 1.077 327 L CA 1.924 56.759 54.840 -0.008 0.000 0.747 327 L CB -0.783 41.270 42.059 -0.008 0.000 0.896 327 L HN 0.253 nan 8.230 nan 0.000 0.432 328 N N -1.348 117.350 118.700 -0.004 0.000 2.459 328 N HA -0.131 4.609 4.740 -0.000 0.000 0.181 328 N C 1.615 177.123 175.510 -0.003 0.000 1.046 328 N CA 0.855 53.903 53.050 -0.003 0.000 0.904 328 N CB -0.012 38.474 38.487 -0.002 0.000 0.964 328 N HN 0.506 nan 8.380 nan 0.000 0.444 329 S N -0.049 115.649 115.700 -0.004 0.000 2.562 329 S HA 0.111 4.581 4.470 -0.000 0.000 0.221 329 S C 0.809 175.406 174.600 -0.004 0.000 0.975 329 S CA -0.184 58.014 58.200 -0.003 0.000 0.918 329 S CB -0.109 63.089 63.200 -0.003 0.000 0.772 329 S HN 0.114 nan 8.310 nan 0.000 0.531 330 I N 0.000 120.567 120.570 -0.005 0.000 0.000 330 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 330 I CA 0.000 61.297 61.300 -0.005 0.000 0.000 330 I CB 0.000 37.996 38.000 -0.006 0.000 0.000 330 I HN 0.000 nan 8.210 nan 0.000 0.000