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 3brh_1_C DATA FIRST_RESID 391 DATA SEQUENCE DNEYTAR 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 391 D HA 0.000 nan 4.640 nan 0.000 0.175 391 D C 0.000 176.305 176.300 0.008 0.000 2.045 391 D CA 0.000 54.004 54.000 0.007 0.000 0.868 391 D CB 0.000 40.803 40.800 0.005 0.000 0.688 392 N N 1.851 120.555 118.700 0.007 0.000 3.065 392 N HA -0.084 4.656 4.740 -0.000 0.000 0.266 392 N C -1.050 174.476 175.510 0.026 0.000 1.150 392 N CA 0.296 53.352 53.050 0.010 0.000 0.775 392 N CB 0.140 38.633 38.487 0.011 0.000 1.095 392 N HN 0.654 nan 8.380 nan 0.000 0.533 393 E N 1.357 121.571 120.200 0.023 0.000 2.447 393 E HA 0.539 4.889 4.350 -0.000 0.000 0.251 393 E C 0.027 176.681 176.600 0.090 0.000 0.910 393 E CA -0.488 55.946 56.400 0.056 0.000 0.841 393 E CB 1.806 31.530 29.700 0.041 0.000 1.403 393 E HN 0.513 nan 8.360 nan 0.000 0.400 394 Y N -1.382 118.918 120.300 -0.000 0.000 3.054 394 Y HA -0.051 4.499 4.550 -0.000 0.000 0.134 394 Y C 0.811 176.711 175.900 -0.000 0.000 0.934 394 Y CA 0.618 58.718 58.100 -0.000 0.000 1.895 394 Y CB 1.102 39.562 38.460 -0.000 0.000 1.298 394 Y HN 0.661 nan 8.280 nan 0.000 0.239 395 T N -0.010 114.675 114.554 0.218 0.000 14.116 395 T HA -0.174 4.176 4.350 -0.000 0.000 0.419 395 T C -0.012 174.736 174.700 0.080 0.000 1.441 395 T CA 1.636 63.810 62.100 0.124 0.000 2.334 395 T CB -1.681 67.228 68.868 0.067 0.000 2.761 395 T HN 1.088 nan 8.240 nan 0.000 0.282 396 A N 0.522 123.405 122.820 0.106 0.000 4.422 396 A HA 0.693 5.013 4.320 -0.000 0.000 0.098 396 A C -0.320 177.350 177.584 0.144 0.000 1.323 396 A CA 1.061 53.214 52.037 0.193 0.000 2.314 396 A CB -0.234 18.843 19.000 0.127 0.000 2.799 396 A HN 2.141 nan 8.150 nan 0.000 1.229 397 R N 0.000 120.617 120.500 0.196 0.000 2.786 397 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 397 R CA 0.000 56.167 56.100 0.112 0.000 0.921 397 R CB 0.000 30.340 30.300 0.066 0.000 0.687 397 R HN 0.000 nan 8.270 nan 0.000 0.535