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 2h4m_1_D DATA FIRST_RESID 263 DATA SEQUENCE FGNYNNQSSN FGPMKGGNFG GRSSGPY 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 263 F HA 0.000 nan 4.527 nan 0.000 0.279 263 F C 0.000 175.628 175.800 -0.286 0.000 0.967 263 F CA 0.000 57.911 58.000 -0.149 0.000 1.383 263 F CB 0.000 38.967 39.000 -0.055 0.000 1.145 264 G N -0.155 108.550 108.800 -0.158 0.000 2.562 264 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.241 264 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.241 264 G C -0.147 174.410 174.900 -0.571 0.000 1.120 264 G CA 0.630 45.573 45.100 -0.260 0.000 0.673 264 G HN 1.563 nan 8.290 nan 0.000 0.519 265 N N -0.445 117.910 118.700 -0.575 0.000 2.424 265 N HA 0.667 5.406 4.740 -0.001 0.000 0.271 265 N C -0.747 174.442 175.510 -0.535 0.000 0.985 265 N CA -0.330 52.460 53.050 -0.433 0.000 0.921 265 N CB 0.613 38.987 38.487 -0.189 0.000 1.149 265 N HN 0.493 nan 8.380 nan 0.000 0.492 266 Y N 0.971 121.282 120.300 0.017 0.000 2.478 266 Y HA 0.255 4.804 4.550 -0.001 0.000 0.329 266 Y C 0.778 176.681 175.900 0.005 0.000 0.967 266 Y CA -1.165 56.943 58.100 0.013 0.000 1.255 266 Y CB 0.701 39.173 38.460 0.021 0.000 1.103 266 Y HN 0.804 nan 8.280 nan 0.000 0.497 267 N N 3.285 122.040 118.700 0.091 0.000 2.276 267 N HA -0.201 4.538 4.740 -0.001 0.000 0.279 267 N C -0.486 175.075 175.510 0.085 0.000 1.379 267 N CA 0.422 53.509 53.050 0.061 0.000 0.886 267 N CB 0.231 38.736 38.487 0.031 0.000 1.199 267 N HN 0.541 nan 8.380 nan 0.000 0.493 268 N N 3.303 122.046 118.700 0.072 0.000 2.434 268 N HA 0.213 4.952 4.740 -0.001 0.000 0.272 268 N C -1.312 174.222 175.510 0.040 0.000 1.040 268 N CA -0.048 53.039 53.050 0.062 0.000 0.956 268 N CB 0.655 39.177 38.487 0.057 0.000 1.108 268 N HN 0.664 nan 8.380 nan 0.000 0.481 269 Q N 0.677 120.498 119.800 0.035 0.000 2.389 269 Q HA 0.279 4.619 4.340 -0.001 0.000 0.277 269 Q C -0.622 175.393 176.000 0.025 0.000 1.082 269 Q CA -0.911 54.909 55.803 0.028 0.000 0.810 269 Q CB 1.799 30.555 28.738 0.030 0.000 1.374 269 Q HN 0.722 nan 8.270 nan 0.000 0.422 270 S N 0.459 116.173 115.700 0.024 0.000 2.562 270 S HA 0.235 4.705 4.470 -0.001 0.000 0.281 270 S C 0.309 174.930 174.600 0.035 0.000 1.333 270 S CA -0.679 57.537 58.200 0.026 0.000 1.052 270 S CB 0.999 64.213 63.200 0.025 0.000 0.884 270 S HN 0.580 nan 8.310 nan 0.000 0.506 271 S N 2.016 117.742 115.700 0.043 0.000 2.565 271 S HA 0.253 4.723 4.470 -0.001 0.000 0.276 271 S C 0.255 174.906 174.600 0.086 0.000 1.326 271 S CA -0.766 57.474 58.200 0.067 0.000 1.045 271 S CB 0.213 63.457 63.200 0.074 0.000 0.918 271 S HN 0.716 nan 8.310 nan 0.000 0.505 272 N N 1.409 120.163 118.700 0.090 0.000 2.251 272 N HA 0.181 4.921 4.740 -0.001 0.000 0.217 272 N C -0.424 175.137 175.510 0.086 0.000 1.124 272 N CA -0.287 52.805 53.050 0.070 0.000 0.843 272 N CB -0.267 38.242 38.487 0.037 0.000 1.024 272 N HN 0.754 nan 8.380 nan 0.000 0.501 273 F N 1.766 121.717 119.950 0.001 0.000 2.602 273 F HA 0.322 4.848 4.527 -0.001 0.000 0.367 273 F C 1.101 176.902 175.800 0.002 0.000 1.126 273 F CA 1.001 59.001 58.000 0.001 0.000 1.321 273 F CB 0.230 39.230 39.000 0.000 0.000 1.094 273 F HN 0.260 nan 8.300 nan 0.000 0.594 274 G N 4.674 112.819 108.800 -1.092 0.000 2.462 274 G HA2 0.060 4.020 3.960 -0.001 0.000 0.685 274 G HA3 0.060 4.020 3.960 -0.001 0.000 0.685 274 G C -3.012 171.649 174.900 -0.398 0.000 1.295 274 G CA -0.791 43.790 45.100 -0.864 0.000 0.941 274 G HN 0.769 nan 8.290 nan 0.000 0.554 275 P HA 0.456 nan 4.420 nan 0.000 0.274 275 P C -0.151 177.088 177.300 -0.102 0.000 1.231 275 P CA -0.275 62.734 63.100 -0.152 0.000 0.790 275 P CB 0.545 32.180 31.700 -0.108 0.000 0.951 276 M N 1.316 120.872 119.600 -0.072 0.000 2.435 276 M HA 0.209 4.688 4.480 -0.001 0.000 0.344 276 M C 0.884 177.165 176.300 -0.031 0.000 1.329 276 M CA -0.211 55.061 55.300 -0.046 0.000 1.320 276 M CB -0.003 32.574 32.600 -0.038 0.000 1.309 276 M HN 0.390 nan 8.290 nan 0.000 0.451 277 K N 2.455 122.840 120.400 -0.025 0.000 2.382 277 K HA 0.511 4.831 4.320 -0.001 0.000 0.275 277 K C 0.537 177.137 176.600 0.000 0.000 1.009 277 K CA 0.090 56.373 56.287 -0.007 0.000 0.970 277 K CB -0.102 32.396 32.500 -0.003 0.000 0.934 277 K HN 0.830 nan 8.250 nan 0.000 0.479 278 G N 0.458 109.269 108.800 0.018 0.000 2.606 278 G HA2 0.467 4.427 3.960 -0.001 0.000 0.252 278 G HA3 0.467 4.427 3.960 -0.001 0.000 0.252 278 G C 0.712 175.618 174.900 0.009 0.000 1.206 278 G CA -0.013 45.097 45.100 0.017 0.000 0.861 278 G HN 1.086 nan 8.290 nan 0.000 0.561 279 G N -0.327 108.445 108.800 -0.048 0.000 2.432 279 G HA2 0.327 4.287 3.960 -0.001 0.000 0.239 279 G HA3 0.327 4.287 3.960 -0.001 0.000 0.239 279 G C 0.416 175.278 174.900 -0.064 0.000 1.291 279 G CA -0.121 44.925 45.100 -0.089 0.000 0.863 279 G HN 1.002 nan 8.290 nan 0.000 0.560 280 N N -0.238 118.459 118.700 -0.005 0.000 2.482 280 N HA 0.195 4.934 4.740 -0.001 0.000 0.260 280 N C -0.143 175.397 175.510 0.049 0.000 1.236 280 N CA -0.490 52.626 53.050 0.109 0.000 0.938 280 N CB 0.598 39.134 38.487 0.081 0.000 1.128 280 N HN 0.360 nan 8.380 nan 0.000 0.448 281 F N -0.560 119.386 119.950 -0.008 0.000 2.701 281 F HA 0.358 4.884 4.527 -0.000 0.000 0.295 281 F C 1.670 177.465 175.800 -0.007 0.000 1.165 281 F CA -0.448 57.547 58.000 -0.007 0.000 1.399 281 F CB 0.199 39.195 39.000 -0.007 0.000 0.996 281 F HN 0.797 nan 8.300 nan 0.000 0.513 282 G N -0.375 108.485 108.800 0.100 0.000 2.598 282 G HA2 0.489 4.449 3.960 -0.001 0.000 0.225 282 G HA3 0.489 4.449 3.960 -0.001 0.000 0.225 282 G C 0.519 175.425 174.900 0.010 0.000 1.631 282 G CA 0.406 45.538 45.100 0.053 0.000 0.821 282 G HN 0.514 nan 8.290 nan 0.000 0.610 283 G N -0.850 107.946 108.800 -0.006 0.000 2.663 283 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.686 283 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.686 283 G C -0.367 174.522 174.900 -0.019 0.000 1.246 283 G CA -0.253 44.833 45.100 -0.024 0.000 0.795 283 G HN 0.592 nan 8.290 nan 0.000 0.627 284 R N -0.378 120.107 120.500 -0.026 0.000 2.524 284 R HA 0.717 5.056 4.340 -0.001 0.000 0.236 284 R C 0.886 177.168 176.300 -0.031 0.000 1.240 284 R CA -0.067 56.018 56.100 -0.026 0.000 1.111 284 R CB 0.493 30.776 30.300 -0.029 0.000 1.436 284 R HN 0.754 nan 8.270 nan 0.000 0.573 285 S N 0.394 116.073 115.700 -0.035 0.000 2.481 285 S HA -0.018 4.451 4.470 -0.001 0.000 0.276 285 S C 1.283 175.848 174.600 -0.058 0.000 1.247 285 S CA -0.343 57.832 58.200 -0.041 0.000 1.053 285 S CB 0.659 63.834 63.200 -0.040 0.000 0.925 285 S HN 0.646 nan 8.310 nan 0.000 0.491 286 S N 4.609 120.275 115.700 -0.057 0.000 2.402 286 S HA 0.207 4.676 4.470 -0.001 0.000 0.233 286 S C 1.341 175.871 174.600 -0.116 0.000 1.030 286 S CA 0.503 58.659 58.200 -0.072 0.000 1.003 286 S CB -1.409 61.759 63.200 -0.052 0.000 0.813 286 S HN 2.020 nan 8.310 nan 0.000 0.477 287 G N 1.163 109.895 108.800 -0.114 0.000 2.592 287 G HA2 0.010 3.970 3.960 -0.001 0.000 0.684 287 G HA3 0.010 3.970 3.960 -0.001 0.000 0.684 287 G C -2.109 172.699 174.900 -0.154 0.000 1.291 287 G CA -0.453 44.545 45.100 -0.169 0.000 0.891 287 G HN 0.211 nan 8.290 nan 0.000 0.544 288 P HA 0.154 nan 4.420 nan 0.000 0.220 288 P C 0.368 177.713 177.300 0.077 0.000 1.148 288 P CA 2.071 65.160 63.100 -0.019 0.000 0.803 288 P CB -0.145 31.603 31.700 0.079 0.000 0.782 289 Y N 0.000 120.298 120.300 -0.004 0.000 2.660 289 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 289 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 289 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 289 Y HN 0.000 nan 8.280 nan 0.000 0.758