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 1pet_1_A DATA FIRST_RESID 325 DATA SEQUENCE GEYFTLQIRG RERFEMFREL NEALELKDAQ A 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 325 G HA2 0.000 nan 3.960 nan 0.000 0.244 325 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 325 G C 0.000 174.902 174.900 0.003 0.000 0.946 325 G CA 0.000 45.111 45.100 0.018 0.000 0.502 326 E N 0.807 120.987 120.200 -0.033 0.000 2.431 326 E HA 0.302 4.620 4.350 -0.053 0.000 0.268 326 E C -1.328 175.031 176.600 -0.402 0.000 0.953 326 E CA -0.995 55.294 56.400 -0.184 0.000 0.810 326 E CB 2.710 32.210 29.700 -0.333 0.000 1.369 326 E HN -0.015 8.369 8.360 0.040 0.000 0.440 327 Y N -0.445 119.515 120.300 -0.566 0.000 2.352 327 Y HA 0.228 4.654 4.550 -0.207 0.000 0.339 327 Y C -0.413 175.078 175.900 -0.681 0.000 0.992 327 Y CA -0.308 57.544 58.100 -0.412 0.000 1.100 327 Y CB 0.935 39.269 38.460 -0.212 0.000 1.192 327 Y HN 0.110 8.221 8.280 -0.282 0.000 0.458 328 F N 3.093 123.083 119.950 0.067 0.000 2.561 328 F HA 0.257 4.819 4.527 0.057 0.000 0.321 328 F C -0.371 175.460 175.800 0.052 0.000 1.065 328 F CA -1.034 56.991 58.000 0.042 0.000 0.934 328 F CB 2.326 41.319 39.000 -0.013 0.000 1.215 328 F HN 0.117 8.468 8.300 0.086 0.000 0.471 329 T N 2.813 117.505 114.554 0.230 0.000 2.794 329 T HA 0.179 4.618 4.350 0.149 0.000 0.280 329 T C -0.684 174.087 174.700 0.118 0.000 0.987 329 T CA -0.083 62.106 62.100 0.150 0.000 0.993 329 T CB 0.843 69.778 68.868 0.111 0.000 0.939 329 T HN 0.135 8.527 8.240 0.253 0.000 0.449 330 L N 5.824 127.107 121.223 0.100 0.000 2.337 330 L HA 0.207 4.563 4.340 0.026 0.000 0.269 330 L C -1.277 175.665 176.870 0.120 0.000 1.018 330 L CA -0.457 54.415 54.840 0.053 0.000 0.876 330 L CB 0.735 42.771 42.059 -0.039 0.000 1.236 330 L HN 0.343 8.648 8.230 0.124 0.000 0.436 331 Q N 4.667 124.524 119.800 0.095 0.000 2.337 331 Q HA 0.100 4.517 4.340 0.129 0.000 0.255 331 Q C -0.720 175.347 176.000 0.112 0.000 0.997 331 Q CA -0.237 55.627 55.803 0.102 0.000 0.925 331 Q CB 0.489 29.261 28.738 0.056 0.000 1.212 331 Q HN 0.181 8.491 8.270 0.067 0.000 0.436 332 I N 3.711 124.391 120.570 0.183 0.000 2.562 332 I HA 0.141 4.395 4.170 0.141 0.000 0.301 332 I C -0.743 175.456 176.117 0.137 0.000 1.003 332 I CA -0.951 60.467 61.300 0.196 0.000 1.127 332 I CB 1.625 39.835 38.000 0.350 0.000 1.304 332 I HN 0.230 8.586 8.210 0.243 0.000 0.446 333 R N 4.567 125.133 120.500 0.109 0.000 2.457 333 R HA 0.206 4.568 4.340 0.038 0.000 0.284 333 R C -0.128 176.221 176.300 0.082 0.000 1.024 333 R CA 0.020 56.160 56.100 0.066 0.000 1.025 333 R CB 1.147 31.477 30.300 0.049 0.000 1.063 333 R HN 0.399 8.739 8.270 0.115 0.000 0.493 334 G N 2.365 111.196 108.800 0.052 0.000 2.341 334 G HA2 -0.180 3.804 3.960 0.040 0.000 0.196 334 G HA3 -0.180 3.828 3.960 0.079 0.000 0.196 334 G C -1.206 173.727 174.900 0.054 0.000 1.231 334 G CA -0.313 44.821 45.100 0.058 0.000 1.155 334 G HN 0.211 8.517 8.290 0.026 0.000 0.529 335 R N -0.604 119.945 120.500 0.081 0.000 3.359 335 R HA -0.002 4.384 4.340 0.077 0.000 0.098 335 R C 0.501 176.881 176.300 0.133 0.000 0.779 335 R CA 0.702 56.854 56.100 0.086 0.000 1.967 335 R CB 0.073 30.397 30.300 0.041 0.000 1.617 335 R HN 0.153 8.473 8.270 0.085 0.000 0.469 336 E N 0.730 120.981 120.200 0.085 0.000 2.046 336 E HA -0.162 4.228 4.350 0.066 0.000 0.190 336 E C 1.850 178.480 176.600 0.051 0.000 0.982 336 E CA 2.772 59.208 56.400 0.060 0.000 0.800 336 E CB -0.133 29.581 29.700 0.023 0.000 0.756 336 E HN 0.292 8.689 8.360 0.063 0.000 0.449 337 R N -1.491 119.037 120.500 0.047 0.000 2.103 337 R HA -0.281 3.985 4.340 -0.124 0.000 0.242 337 R C 2.299 178.625 176.300 0.043 0.000 1.142 337 R CA 3.068 59.159 56.100 -0.016 0.000 0.960 337 R CB -0.539 29.781 30.300 0.034 0.000 0.858 337 R HN 0.222 8.526 8.270 0.057 0.000 0.439 338 F N -0.966 119.022 119.950 0.063 0.000 2.161 338 F HA -0.330 4.359 4.527 0.269 0.000 0.300 338 F C 1.137 176.994 175.800 0.096 0.000 1.089 338 F CA 3.197 61.281 58.000 0.139 0.000 1.282 338 F CB -0.234 38.828 39.000 0.102 0.000 1.010 338 F HN 0.072 8.560 8.300 0.319 0.003 0.485 339 E N -1.195 119.081 120.200 0.128 0.000 2.106 339 E HA -0.445 3.927 4.350 0.038 0.000 0.192 339 E C 2.337 178.878 176.600 -0.098 0.000 0.984 339 E CA 2.799 59.214 56.400 0.024 0.000 0.806 339 E CB -0.335 29.404 29.700 0.065 0.000 0.750 339 E HN -0.408 7.950 8.360 0.206 0.124 0.458 340 M N -0.400 119.109 119.600 -0.152 0.000 2.082 340 M HA -0.459 3.920 4.480 -0.169 0.000 0.258 340 M C 2.251 178.404 176.300 -0.244 0.000 1.071 340 M CA 4.427 59.580 55.300 -0.245 0.000 1.103 340 M CB -0.048 32.309 32.600 -0.406 0.000 1.307 340 M HN -0.565 7.558 8.290 -0.124 0.092 0.409 341 F N -2.565 117.280 119.950 -0.176 0.000 2.161 341 F HA -0.348 4.093 4.527 -0.143 0.000 0.300 341 F C 2.221 177.862 175.800 -0.264 0.000 1.089 341 F CA 2.965 60.837 58.000 -0.214 0.000 1.282 341 F CB -1.029 37.812 39.000 -0.265 0.000 1.010 341 F HN -0.537 7.513 8.300 -0.417 0.000 0.485 342 R N -1.244 119.144 120.500 -0.187 0.000 2.096 342 R HA -0.426 3.788 4.340 -0.210 0.000 0.235 342 R C 2.222 178.480 176.300 -0.070 0.000 1.127 342 R CA 3.701 59.685 56.100 -0.194 0.000 0.968 342 R CB -0.356 29.816 30.300 -0.213 0.000 0.861 342 R HN -0.178 7.828 8.270 -0.271 0.102 0.440 343 E N 0.140 120.306 120.200 -0.057 0.000 2.047 343 E HA -0.250 4.088 4.350 -0.021 0.000 0.191 343 E C 2.466 179.057 176.600 -0.015 0.000 0.987 343 E CA 3.125 59.507 56.400 -0.031 0.000 0.799 343 E CB -0.335 29.341 29.700 -0.040 0.000 0.752 343 E HN -0.343 7.848 8.360 -0.080 0.121 0.449 344 L N -1.779 119.442 121.223 -0.003 0.000 2.079 344 L HA -0.332 4.013 4.340 0.008 0.000 0.210 344 L C 2.548 179.426 176.870 0.014 0.000 1.081 344 L CA 2.837 57.689 54.840 0.020 0.000 0.752 344 L CB -1.367 40.736 42.059 0.073 0.000 0.896 344 L HN -0.424 7.801 8.230 -0.009 0.000 0.433 345 N N -2.103 116.601 118.700 0.006 0.000 2.446 345 N HA -0.155 4.583 4.740 -0.004 0.000 0.179 345 N C 2.202 177.711 175.510 -0.002 0.000 1.054 345 N CA 2.716 55.763 53.050 -0.005 0.000 0.905 345 N CB 0.061 38.536 38.487 -0.021 0.000 0.973 345 N HN -0.050 8.232 8.380 0.005 0.101 0.448 346 E N 1.582 121.781 120.200 -0.003 0.000 2.107 346 E HA -0.228 4.127 4.350 0.009 0.000 0.191 346 E C 1.408 178.010 176.600 0.004 0.000 0.982 346 E CA 3.066 59.468 56.400 0.004 0.000 0.809 346 E CB -0.010 29.691 29.700 0.002 0.000 0.756 346 E HN -0.601 7.574 8.360 -0.008 0.180 0.459 347 A N -0.465 122.356 122.820 0.001 0.000 1.872 347 A HA -0.161 4.161 4.320 0.002 0.000 0.214 347 A C 2.017 179.602 177.584 0.002 0.000 1.187 347 A CA 2.968 55.006 52.037 0.002 0.000 0.614 347 A CB -0.621 18.379 19.000 -0.000 0.000 0.826 347 A HN -0.391 7.759 8.150 -0.000 0.000 0.442 348 L N -2.033 119.190 121.223 0.000 0.000 2.013 348 L HA -0.523 3.815 4.340 -0.003 0.000 0.212 348 L C 2.361 179.231 176.870 -0.000 0.000 1.073 348 L CA 3.280 58.119 54.840 -0.003 0.000 0.753 348 L CB -0.426 41.629 42.059 -0.007 0.000 0.890 348 L HN -0.569 7.661 8.230 0.000 0.000 0.432 349 E N -2.216 117.987 120.200 0.004 0.000 2.153 349 E HA -0.357 3.999 4.350 0.010 0.000 0.194 349 E C 2.556 179.163 176.600 0.011 0.000 0.988 349 E CA 2.990 59.397 56.400 0.011 0.000 0.811 349 E CB 0.038 29.750 29.700 0.019 0.000 0.746 349 E HN -0.423 7.939 8.360 0.004 0.000 0.466 350 L N -3.134 118.094 121.223 0.009 0.000 2.141 350 L HA -0.218 4.128 4.340 0.011 0.000 0.209 350 L C 0.306 177.180 176.870 0.007 0.000 1.094 350 L CA 2.722 57.567 54.840 0.008 0.000 0.763 350 L CB -0.274 41.789 42.059 0.006 0.000 0.908 350 L HN -0.505 7.586 8.230 0.007 0.143 0.437 351 K N -2.121 118.281 120.400 0.004 0.000 2.026 351 K HA -0.332 3.989 4.320 0.003 0.000 0.208 351 K C 2.483 179.086 176.600 0.005 0.000 1.048 351 K CA 2.872 59.161 56.287 0.003 0.000 0.929 351 K CB -0.160 32.340 32.500 0.000 0.000 0.713 351 K HN -0.539 7.568 8.250 0.004 0.146 0.439 352 D N -1.357 119.047 120.400 0.006 0.000 2.264 352 D HA -0.164 4.481 4.640 0.008 0.000 0.208 352 D C 0.726 177.033 176.300 0.013 0.000 0.966 352 D CA 2.599 56.605 54.000 0.010 0.000 0.864 352 D CB 0.074 40.882 40.800 0.014 0.000 0.933 352 D HN -0.665 7.630 8.370 0.006 0.078 0.499 353 A N -1.960 120.868 122.820 0.012 0.000 2.684 353 A HA 0.195 4.523 4.320 0.014 0.000 0.288 353 A C -0.336 177.254 177.584 0.009 0.000 1.337 353 A CA -0.510 51.535 52.037 0.012 0.000 0.946 353 A CB 0.117 19.125 19.000 0.014 0.000 1.093 353 A HN -0.598 7.383 8.150 0.011 0.176 0.543 354 Q N 0.394 120.199 119.800 0.008 0.000 3.254 354 Q HA -0.033 4.310 4.340 0.006 0.000 0.315 354 Q C -1.100 174.904 176.000 0.006 0.000 1.405 354 Q CA -0.225 55.582 55.803 0.006 0.000 0.966 354 Q CB -1.299 27.442 28.738 0.005 0.000 1.706 354 Q HN -0.407 7.777 8.270 0.008 0.090 0.525 355 A N 0.000 122.824 122.820 0.007 0.000 2.254 355 A HA 0.000 4.324 4.320 0.006 0.000 0.244 355 A CA 0.000 52.041 52.037 0.006 0.000 0.836 355 A CB 0.000 19.005 19.000 0.007 0.000 0.831 355 A HN 0.000 8.086 8.150 0.008 0.069 0.486