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 1n4m_1_D DATA FIRST_RESID 410 DATA SEQUENCE DDYLWGLEAG EGISDLFD 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 410 D HA 0.000 nan 4.640 nan 0.000 0.175 410 D C 0.000 176.337 176.300 0.062 0.000 2.045 410 D CA 0.000 54.045 54.000 0.075 0.000 0.868 410 D CB 0.000 40.875 40.800 0.125 0.000 0.688 411 D N 1.757 122.191 120.400 0.056 0.000 2.992 411 D HA 0.137 4.778 4.640 0.002 0.000 0.372 411 D C -1.077 175.242 176.300 0.032 0.000 1.374 411 D CA -0.323 53.695 54.000 0.031 0.000 0.769 411 D CB -0.477 40.334 40.800 0.018 0.000 1.215 411 D HN 0.229 nan 8.370 nan 0.000 0.473 412 Y N 1.055 121.271 120.300 -0.139 0.000 2.331 412 Y HA 0.484 5.035 4.550 0.002 0.000 0.334 412 Y C -1.462 174.207 175.900 -0.385 0.000 0.960 412 Y CA -1.491 56.431 58.100 -0.296 0.000 1.130 412 Y CB 1.423 39.606 38.460 -0.461 0.000 1.164 412 Y HN 0.083 nan 8.280 nan 0.000 0.458 413 L N 7.016 127.594 121.223 -1.075 0.000 2.281 413 L HA 0.370 4.712 4.340 0.002 0.000 0.285 413 L C -1.493 174.657 176.870 -1.201 0.000 1.074 413 L CA -0.374 53.975 54.840 -0.819 0.000 0.817 413 L CB 0.134 41.953 42.059 -0.400 0.000 1.168 413 L HN 0.650 nan 8.230 nan 0.000 0.434 414 W N 5.322 126.301 121.300 -0.535 0.000 2.247 414 W HA 0.432 5.093 4.660 0.001 0.000 0.394 414 W C 1.408 177.830 176.519 -0.161 0.000 0.939 414 W CA -0.479 56.702 57.345 -0.273 0.000 1.548 414 W CB 0.472 29.900 29.460 -0.052 0.000 1.610 414 W HN 0.808 nan 8.180 nan 0.000 0.336 415 G N 2.076 110.855 108.800 -0.035 0.000 2.679 415 G HA2 -0.083 3.878 3.960 0.002 0.000 0.212 415 G HA3 -0.083 3.878 3.960 0.002 0.000 0.212 415 G C 0.475 175.406 174.900 0.052 0.000 1.137 415 G CA -0.199 44.898 45.100 -0.005 0.000 0.787 415 G HN 0.372 nan 8.290 nan 0.000 0.534 416 L N 1.921 123.211 121.223 0.112 0.000 2.401 416 L HA 0.241 4.582 4.340 0.002 0.000 0.283 416 L C 0.450 177.370 176.870 0.084 0.000 1.151 416 L CA -0.750 54.152 54.840 0.103 0.000 0.942 416 L CB 0.364 42.508 42.059 0.141 0.000 1.283 416 L HN 0.054 nan 8.230 nan 0.000 0.442 417 E N 1.792 122.024 120.200 0.053 0.000 2.683 417 E HA 0.192 4.543 4.350 0.002 0.000 0.266 417 E C 0.414 177.033 176.600 0.031 0.000 1.434 417 E CA 0.217 56.639 56.400 0.036 0.000 1.137 417 E CB 0.404 30.118 29.700 0.023 0.000 0.992 417 E HN 0.578 nan 8.360 nan 0.000 0.607 418 A N -0.226 122.605 122.820 0.019 0.000 2.466 418 A HA 0.440 4.761 4.320 0.002 0.000 0.238 418 A C 0.756 178.350 177.584 0.017 0.000 1.074 418 A CA 0.235 52.280 52.037 0.013 0.000 0.774 418 A CB -0.621 18.382 19.000 0.006 0.000 1.015 418 A HN 0.887 nan 8.150 nan 0.000 0.498 419 G N 0.874 109.684 108.800 0.017 0.000 2.334 419 G HA2 -0.186 3.775 3.960 0.002 0.000 0.279 419 G HA3 -0.186 3.775 3.960 0.002 0.000 0.279 419 G C 0.165 175.080 174.900 0.025 0.000 0.918 419 G CA 0.866 45.978 45.100 0.019 0.000 1.314 419 G HN 0.882 nan 8.290 nan 0.000 0.463 420 E N -0.604 119.617 120.200 0.034 0.000 3.293 420 E HA 0.311 4.663 4.350 0.002 0.000 0.218 420 E C 1.697 178.328 176.600 0.052 0.000 1.112 420 E CA -0.166 56.257 56.400 0.039 0.000 1.642 420 E CB -0.059 29.666 29.700 0.041 0.000 1.630 420 E HN 1.474 nan 8.360 nan 0.000 0.820 421 G N 2.489 111.327 108.800 0.063 0.000 2.894 421 G HA2 -0.317 3.644 3.960 0.002 0.000 0.562 421 G HA3 -0.317 3.644 3.960 0.002 0.000 0.562 421 G C 0.649 175.608 174.900 0.098 0.000 1.424 421 G CA 0.368 45.515 45.100 0.078 0.000 0.958 421 G HN 0.214 nan 8.290 nan 0.000 0.555 422 I N 0.478 121.121 120.570 0.122 0.000 2.335 422 I HA -0.123 4.048 4.170 0.002 0.000 0.251 422 I C 2.760 179.009 176.117 0.219 0.000 1.129 422 I CA 2.559 63.972 61.300 0.188 0.000 1.402 422 I CB -0.456 37.649 38.000 0.174 0.000 1.069 422 I HN 0.482 nan 8.210 nan 0.000 0.424 423 S N 0.324 116.110 115.700 0.142 0.000 2.469 423 S HA -0.145 4.326 4.470 0.002 0.000 0.238 423 S C 1.401 176.066 174.600 0.109 0.000 0.998 423 S CA 1.268 59.545 58.200 0.129 0.000 0.957 423 S CB -0.404 62.843 63.200 0.079 0.000 0.764 423 S HN 0.523 nan 8.310 nan 0.000 0.514 424 D N 0.834 121.282 120.400 0.080 0.000 2.348 424 D HA 0.146 4.787 4.640 0.002 0.000 0.211 424 D C 1.353 177.651 176.300 -0.004 0.000 0.998 424 D CA 0.382 54.405 54.000 0.037 0.000 0.873 424 D CB 0.029 40.845 40.800 0.027 0.000 0.925 424 D HN 0.352 nan 8.370 nan 0.000 0.524 425 L N -1.137 120.081 121.223 -0.008 0.000 2.554 425 L HA 0.191 4.532 4.340 0.002 0.000 0.225 425 L C -0.160 176.389 176.870 -0.535 0.000 1.104 425 L CA 0.277 54.974 54.840 -0.238 0.000 0.866 425 L CB 0.283 42.188 42.059 -0.258 0.000 1.047 425 L HN -0.158 nan 8.230 nan 0.000 0.468 426 F N -0.310 119.649 119.950 0.015 0.000 2.536 426 F HA 0.307 4.834 4.527 0.001 0.000 0.322 426 F C 0.182 175.988 175.800 0.010 0.000 1.144 426 F CA -1.488 56.520 58.000 0.012 0.000 0.924 426 F CB 1.087 40.095 39.000 0.012 0.000 1.181 426 F HN -0.163 nan 8.300 nan 0.000 0.438 427 D N 0.000 120.488 120.400 0.147 0.000 0.000 427 D HA 0.000 4.641 4.640 0.002 0.000 0.000 427 D CA 0.000 54.056 54.000 0.092 0.000 0.000 427 D CB 0.000 40.836 40.800 0.059 0.000 0.000 427 D HN 0.000 nan 8.370 nan 0.000 0.000