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 2f9d_1_Q DATA FIRST_RESID 377 DATA SEQUENCE SXTPEQLQAW RWEREIDERN RPLSDEELDA XFPEGYKVL 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 377 S HA 0.000 nan 4.470 nan 0.000 0.327 377 S C 0.000 174.525 174.600 -0.125 0.000 1.055 377 S CA 0.000 58.128 58.200 -0.120 0.000 1.107 377 S CB 0.000 63.155 63.200 -0.075 0.000 0.593 380 P HA -0.227 nan 4.420 nan 0.000 0.218 380 P C 1.530 178.853 177.300 0.038 0.000 1.154 380 P CA 1.352 64.464 63.100 0.019 0.000 0.872 380 P CB 0.302 32.010 31.700 0.014 0.000 0.790 381 E N -0.395 119.827 120.200 0.038 0.000 2.276 381 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 381 E C 1.981 178.626 176.600 0.076 0.000 0.983 381 E CA 0.597 57.027 56.400 0.051 0.000 0.861 381 E CB -0.788 28.932 29.700 0.034 0.000 0.817 381 E HN 0.279 nan 8.360 nan 0.000 0.485 382 Q N 0.664 120.504 119.800 0.068 0.000 2.226 382 Q HA -0.072 4.267 4.340 -0.002 0.000 0.204 382 Q C 2.421 178.503 176.000 0.137 0.000 0.975 382 Q CA 1.143 56.998 55.803 0.087 0.000 0.866 382 Q CB -0.031 28.737 28.738 0.049 0.000 0.915 382 Q HN 0.415 nan 8.270 nan 0.000 0.440 383 L N -0.117 121.174 121.223 0.113 0.000 2.109 383 L HA -0.174 4.164 4.340 -0.002 0.000 0.207 383 L C 2.167 179.195 176.870 0.263 0.000 1.086 383 L CA 1.003 55.943 54.840 0.167 0.000 0.760 383 L CB -0.097 42.009 42.059 0.078 0.000 0.910 383 L HN 0.171 nan 8.230 nan 0.000 0.437 384 Q N 0.289 120.197 119.800 0.182 0.000 2.084 384 Q HA -0.142 4.196 4.340 -0.002 0.000 0.202 384 Q C 2.367 178.503 176.000 0.227 0.000 0.978 384 Q CA 1.733 57.642 55.803 0.177 0.000 0.844 384 Q CB -0.564 28.237 28.738 0.105 0.000 0.898 384 Q HN 0.694 nan 8.270 nan 0.000 0.426 385 A N -0.129 122.819 122.820 0.214 0.000 1.902 385 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 385 A C 1.904 179.653 177.584 0.276 0.000 1.181 385 A CA 1.410 53.591 52.037 0.241 0.000 0.623 385 A CB -1.078 18.031 19.000 0.182 0.000 0.818 385 A HN 0.540 nan 8.150 nan 0.000 0.443 386 W N 1.722 123.073 121.300 0.085 0.000 2.333 386 W HA -0.251 4.407 4.660 -0.003 0.000 0.316 386 W C 2.503 179.053 176.519 0.050 0.000 1.215 386 W CA 2.491 59.867 57.345 0.052 0.000 1.278 386 W CB -0.144 29.337 29.460 0.034 0.000 1.154 386 W HN 0.419 nan 8.180 nan 0.000 0.486 387 R N -0.251 120.325 120.500 0.126 0.000 2.240 387 R HA -0.082 4.257 4.340 -0.002 0.000 0.203 387 R C 2.312 178.582 176.300 -0.051 0.000 1.011 387 R CA 0.957 56.962 56.100 -0.159 0.000 1.007 387 R CB -1.708 28.634 30.300 0.069 0.000 0.911 387 R HN 0.483 nan 8.270 nan 0.000 0.468 388 W N 2.548 123.801 121.300 -0.077 0.000 2.379 388 W HA -0.102 4.559 4.660 0.001 0.000 0.307 388 W C 1.098 177.552 176.519 -0.110 0.000 1.200 388 W CA 1.047 58.349 57.345 -0.071 0.000 1.297 388 W CB 0.050 29.495 29.460 -0.026 0.000 1.140 388 W HN 0.069 nan 8.180 nan 0.000 0.507 389 E N 0.941 120.929 120.200 -0.353 0.000 2.086 389 E HA -0.257 4.092 4.350 -0.002 0.000 0.200 389 E C 2.086 178.371 176.600 -0.526 0.000 1.012 389 E CA 1.926 58.053 56.400 -0.455 0.000 0.812 389 E CB -0.512 29.048 29.700 -0.234 0.000 0.743 389 E HN 0.391 nan 8.360 nan 0.000 0.453 390 R N 0.062 120.250 120.500 -0.521 0.000 2.115 390 R HA -0.088 4.251 4.340 -0.002 0.000 0.226 390 R C 2.374 178.428 176.300 -0.411 0.000 1.100 390 R CA 1.266 57.079 56.100 -0.478 0.000 0.980 390 R CB -0.162 29.778 30.300 -0.599 0.000 0.875 390 R HN 0.269 nan 8.270 nan 0.000 0.445 391 E N 0.942 120.889 120.200 -0.423 0.000 2.077 391 E HA -0.199 4.149 4.350 -0.002 0.000 0.193 391 E C 1.820 178.123 176.600 -0.495 0.000 0.989 391 E CA 1.063 57.256 56.400 -0.345 0.000 0.800 391 E CB -0.026 29.587 29.700 -0.145 0.000 0.746 391 E HN 0.118 nan 8.360 nan 0.000 0.452 392 I N 2.069 122.107 120.570 -0.887 0.000 2.127 392 I HA -0.257 3.912 4.170 -0.002 0.000 0.241 392 I C 1.588 177.456 176.117 -0.415 0.000 1.075 392 I CA 1.671 62.497 61.300 -0.790 0.000 1.334 392 I CB -1.008 36.376 38.000 -1.026 0.000 1.040 392 I HN 0.267 nan 8.210 nan 0.000 0.405 393 D N 0.425 120.604 120.400 -0.369 0.000 2.116 393 D HA -0.225 4.413 4.640 -0.002 0.000 0.193 393 D C 2.074 178.259 176.300 -0.192 0.000 0.998 393 D CA 1.030 54.886 54.000 -0.239 0.000 0.836 393 D CB -0.381 40.289 40.800 -0.216 0.000 0.951 393 D HN 0.305 nan 8.370 nan 0.000 0.449 394 E N 0.727 120.805 120.200 -0.204 0.000 2.070 394 E HA -0.173 4.176 4.350 -0.002 0.000 0.197 394 E C 2.098 178.622 176.600 -0.128 0.000 1.004 394 E CA 1.004 57.313 56.400 -0.151 0.000 0.805 394 E CB -0.064 29.547 29.700 -0.148 0.000 0.744 394 E HN 0.302 nan 8.360 nan 0.000 0.451 395 R N -0.302 120.109 120.500 -0.149 0.000 2.240 395 R HA 0.019 4.358 4.340 -0.002 0.000 0.203 395 R C 1.306 177.554 176.300 -0.086 0.000 1.011 395 R CA 0.561 56.598 56.100 -0.104 0.000 1.007 395 R CB 0.071 30.315 30.300 -0.093 0.000 0.911 395 R HN -0.035 nan 8.270 nan 0.000 0.468 396 N N 0.764 119.399 118.700 -0.107 0.000 2.177 396 N HA 0.010 4.749 4.740 -0.002 0.000 0.218 396 N C -0.538 174.930 175.510 -0.070 0.000 1.182 396 N CA -0.259 52.743 53.050 -0.079 0.000 0.882 396 N CB 0.491 38.927 38.487 -0.085 0.000 1.052 396 N HN 0.111 nan 8.380 nan 0.000 0.519 397 R N 0.583 121.037 120.500 -0.077 0.000 2.707 397 R HA 0.372 4.711 4.340 -0.002 0.000 0.270 397 R C -2.102 174.170 176.300 -0.046 0.000 1.083 397 R CA -1.045 55.017 56.100 -0.064 0.000 1.182 397 R CB -0.737 29.521 30.300 -0.070 0.000 1.084 397 R HN -0.007 nan 8.270 nan 0.000 0.528 398 P HA 0.113 nan 4.420 nan 0.000 0.276 398 P C -0.870 176.415 177.300 -0.025 0.000 1.230 398 P CA -0.100 62.985 63.100 -0.026 0.000 0.776 398 P CB 0.742 32.429 31.700 -0.022 0.000 0.888 399 L N 1.762 122.973 121.223 -0.019 0.000 2.331 399 L HA 0.424 4.763 4.340 -0.002 0.000 0.275 399 L C 1.233 178.097 176.870 -0.009 0.000 1.022 399 L CA -0.803 54.025 54.840 -0.019 0.000 0.812 399 L CB 1.511 43.557 42.059 -0.022 0.000 1.257 399 L HN 0.423 nan 8.230 nan 0.000 0.435 400 S N -0.738 114.955 115.700 -0.011 0.000 2.655 400 S HA 0.173 4.642 4.470 -0.002 0.000 0.265 400 S C 0.393 174.997 174.600 0.006 0.000 1.240 400 S CA -0.605 57.592 58.200 -0.004 0.000 0.986 400 S CB 1.242 64.437 63.200 -0.008 0.000 0.985 400 S HN 0.614 nan 8.310 nan 0.000 0.562 401 D N 0.402 120.810 120.400 0.013 0.000 2.144 401 D HA -0.062 4.577 4.640 -0.002 0.000 0.200 401 D C 1.757 178.072 176.300 0.026 0.000 0.978 401 D CA 1.332 55.348 54.000 0.026 0.000 0.833 401 D CB -0.245 40.570 40.800 0.026 0.000 0.961 401 D HN 0.804 nan 8.370 nan 0.000 0.470 402 E N 0.567 120.773 120.200 0.011 0.000 2.028 402 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 402 E C 1.922 178.516 176.600 -0.010 0.000 0.988 402 E CA 0.777 57.180 56.400 0.005 0.000 0.799 402 E CB 0.076 29.775 29.700 -0.001 0.000 0.755 402 E HN 0.257 nan 8.360 nan 0.000 0.447 403 E N 0.051 120.237 120.200 -0.023 0.000 2.070 403 E HA -0.240 4.109 4.350 -0.002 0.000 0.197 403 E C 2.198 178.748 176.600 -0.084 0.000 1.004 403 E CA 1.084 57.453 56.400 -0.052 0.000 0.805 403 E CB -0.035 29.634 29.700 -0.051 0.000 0.744 403 E HN 0.165 nan 8.360 nan 0.000 0.451 404 L N 1.796 122.992 121.223 -0.046 0.000 2.012 404 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 404 L C 2.016 178.864 176.870 -0.038 0.000 1.073 404 L CA 1.887 56.703 54.840 -0.040 0.000 0.748 404 L CB -0.872 41.250 42.059 0.105 0.000 0.891 404 L HN 0.196 nan 8.230 nan 0.000 0.431 405 D N -0.411 120.032 120.400 0.071 0.000 2.158 405 D HA -0.105 4.534 4.640 -0.002 0.000 0.197 405 D C 1.186 177.505 176.300 0.031 0.000 0.995 405 D CA 1.087 55.164 54.000 0.128 0.000 0.846 405 D CB -0.021 40.831 40.800 0.087 0.000 0.941 405 D HN 0.379 nan 8.370 nan 0.000 0.456 409 P HA 0.331 nan 4.420 nan 0.000 0.277 409 P C -0.614 176.849 177.300 0.272 0.000 1.276 409 P CA -0.468 62.759 63.100 0.212 0.000 0.788 409 P CB 0.834 32.666 31.700 0.219 0.000 1.114 410 E N -1.317 118.998 120.200 0.192 0.000 2.391 410 E HA 0.387 4.735 4.350 -0.002 0.000 0.255 410 E C 0.554 177.235 176.600 0.136 0.000 1.187 410 E CA 0.164 56.655 56.400 0.152 0.000 0.941 410 E CB -0.080 29.666 29.700 0.076 0.000 1.010 410 E HN 0.799 nan 8.360 nan 0.000 0.458 411 G N 0.665 109.474 108.800 0.015 0.000 2.134 411 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.209 411 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.209 411 G C -0.880 173.718 174.900 -0.503 0.000 0.993 411 G CA -0.339 44.630 45.100 -0.218 0.000 0.669 411 G HN 0.346 nan 8.290 nan 0.000 0.519 412 Y N -0.013 120.271 120.300 -0.027 0.000 2.406 412 Y HA 0.570 5.119 4.550 -0.002 0.000 0.340 412 Y C 0.234 176.098 175.900 -0.060 0.000 0.975 412 Y CA -0.918 57.144 58.100 -0.064 0.000 1.056 412 Y CB 1.852 40.238 38.460 -0.124 0.000 1.210 412 Y HN 0.294 nan 8.280 nan 0.000 0.448 413 K N 1.601 122.035 120.400 0.057 0.000 2.159 413 K HA 0.741 5.059 4.320 -0.002 0.000 0.266 413 K C -1.383 175.225 176.600 0.013 0.000 0.975 413 K CA -0.733 55.569 56.287 0.026 0.000 0.865 413 K CB 1.524 34.025 32.500 0.001 0.000 1.087 413 K HN 0.413 nan 8.250 nan 0.000 0.446 414 V N 5.120 125.035 119.914 0.002 0.000 2.572 414 V HA 0.091 4.210 4.120 -0.002 0.000 0.291 414 V C 0.560 176.648 176.094 -0.009 0.000 1.039 414 V CA -0.330 61.962 62.300 -0.014 0.000 1.055 414 V CB 0.334 32.155 31.823 -0.003 0.000 0.969 414 V HN 0.680 nan 8.190 nan 0.000 0.482 415 L N 0.000 121.214 121.223 -0.016 0.000 2.949 415 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 415 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 415 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 415 L HN 0.000 nan 8.230 nan 0.000 0.502