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 1jrr_1_P DATA FIRST_RESID 367 DATA SEQUENCE TEAAAGTGGV MTGR 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 367 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 367 T C 0.000 174.700 174.700 -0.000 0.000 1.109 367 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 367 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 368 E N 1.333 121.533 120.200 -0.000 0.000 2.176 368 E HA 0.745 5.095 4.350 -0.000 0.000 0.267 368 E C -1.129 175.471 176.600 -0.000 0.000 0.893 368 E CA -0.746 55.654 56.400 -0.000 0.000 0.761 368 E CB 1.205 30.905 29.700 -0.000 0.000 1.133 368 E HN 0.822 9.182 8.360 -0.000 0.000 0.409 369 A N 2.778 125.598 122.820 -0.000 0.000 2.475 369 A HA 0.914 5.234 4.320 -0.000 0.000 0.301 369 A C -1.443 176.141 177.584 -0.000 0.000 1.059 369 A CA -0.120 51.917 52.037 -0.000 0.000 0.710 369 A CB 1.866 20.866 19.000 -0.000 0.000 1.288 369 A HN 0.680 8.830 8.150 -0.000 0.000 0.408 370 A N 0.013 122.833 122.820 -0.000 0.000 2.606 370 A HA 1.042 5.362 4.320 -0.000 0.000 0.293 370 A C -0.577 177.007 177.584 -0.000 0.000 1.082 370 A CA 0.013 52.050 52.037 -0.000 0.000 0.685 370 A CB 1.189 20.189 19.000 -0.000 0.000 1.284 370 A HN 2.713 10.864 8.150 -0.000 0.000 0.408 371 A N -0.488 122.332 122.820 -0.000 0.000 2.612 371 A HA 0.919 5.239 4.320 -0.000 0.000 0.293 371 A C -0.298 177.286 177.584 -0.000 0.000 1.075 371 A CA -0.033 52.004 52.037 -0.000 0.000 0.680 371 A CB 1.283 20.283 19.000 -0.000 0.000 1.279 371 A HN 2.396 10.546 8.150 -0.000 0.000 0.411 372 G N -0.248 108.552 108.800 -0.000 0.000 2.620 372 G HA2 0.662 4.622 3.960 -0.000 0.000 0.301 372 G HA3 0.662 4.622 3.960 -0.000 0.000 0.301 372 G C -1.042 173.858 174.900 -0.000 0.000 1.347 372 G CA -0.405 44.695 45.100 -0.000 0.000 0.971 372 G HN 0.838 9.128 8.290 -0.000 0.000 0.488 373 T N -0.137 114.417 114.554 -0.000 0.000 2.886 373 T HA 0.713 5.063 4.350 -0.000 0.000 0.292 373 T C -0.113 174.587 174.700 -0.000 0.000 1.012 373 T CA -0.453 61.648 62.100 -0.000 0.000 0.982 373 T CB 2.033 70.901 68.868 -0.000 0.000 1.018 373 T HN 0.956 9.197 8.240 -0.000 0.000 0.451 374 G N 0.743 109.543 108.800 -0.000 0.000 2.702 374 G HA2 0.591 4.551 3.960 -0.000 0.000 0.295 374 G HA3 0.591 4.551 3.960 -0.000 0.000 0.295 374 G C -0.233 174.667 174.900 -0.000 0.000 1.446 374 G CA -0.774 44.326 45.100 -0.000 0.000 0.983 374 G HN 0.916 9.206 8.290 -0.000 0.000 0.520 375 G N 0.580 109.380 108.800 -0.000 0.000 2.319 375 G HA2 0.487 4.447 3.960 -0.000 0.000 0.308 375 G HA3 0.487 4.447 3.960 -0.000 0.000 0.308 375 G C -0.452 174.448 174.900 -0.000 0.000 1.117 375 G CA -0.336 44.764 45.100 -0.000 0.000 0.903 375 G HN 0.700 8.990 8.290 -0.000 0.000 0.436 376 V N 4.950 124.864 119.914 -0.000 0.000 2.350 376 V HA 0.319 4.439 4.120 -0.000 0.000 0.276 376 V C -0.051 176.042 176.094 -0.000 0.000 1.028 376 V CA -0.762 61.538 62.300 -0.000 0.000 0.860 376 V CB 1.181 33.004 31.823 -0.000 0.000 0.990 376 V HN 0.628 8.818 8.190 -0.000 0.000 0.453 377 M N 4.057 123.657 119.600 -0.000 0.000 2.157 377 M HA 0.470 4.950 4.480 -0.000 0.000 0.354 377 M C 0.015 176.315 176.300 -0.000 0.000 1.170 377 M CA 0.057 55.357 55.300 -0.000 0.000 1.060 377 M CB 1.020 33.620 32.600 -0.000 0.000 1.615 377 M HN 0.546 8.836 8.290 -0.000 0.000 0.460 378 T N 1.527 116.081 114.554 -0.000 0.000 2.887 378 T HA 0.683 5.033 4.350 -0.000 0.000 0.288 378 T C 0.383 175.083 174.700 -0.000 0.000 1.021 378 T CA -0.692 61.408 62.100 -0.000 0.000 1.000 378 T CB 2.023 70.891 68.868 -0.000 0.000 1.034 378 T HN 0.829 9.069 8.240 -0.000 0.000 0.467 379 G N 1.474 110.274 108.800 -0.000 0.000 2.503 379 G HA2 0.602 4.562 3.960 -0.000 0.000 0.257 379 G HA3 0.602 4.562 3.960 -0.000 0.000 0.257 379 G C -0.205 174.695 174.900 -0.000 0.000 1.214 379 G CA -0.597 44.503 45.100 -0.000 0.000 0.839 379 G HN 0.859 9.149 8.290 -0.000 0.000 0.559 380 R N 0.000 120.500 120.500 -0.000 0.000 2.786 380 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 380 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 380 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 380 R HN 0.000 8.270 8.270 -0.000 0.000 0.535