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 1w9q_1_S DATA FIRST_RESID 2 DATA SEQUENCE NEFAF 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.479 175.510 -0.051 0.000 1.280 2 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 2 N CB 0.000 38.403 38.487 -0.140 0.000 1.341 3 E N 1.941 122.077 120.200 -0.106 0.000 2.216 3 E HA 0.429 4.779 4.350 0.000 0.000 0.279 3 E C -1.167 175.312 176.600 -0.202 0.000 0.997 3 E CA -0.524 55.837 56.400 -0.066 0.000 0.817 3 E CB 1.410 31.075 29.700 -0.059 0.000 1.096 3 E HN 0.245 nan 8.360 nan 0.000 0.393 4 F N 1.343 121.122 119.950 -0.285 0.000 2.394 4 F HA 0.434 4.961 4.527 -0.000 0.000 0.340 4 F C 0.398 175.861 175.800 -0.562 0.000 1.105 4 F CA -0.759 56.985 58.000 -0.427 0.000 1.124 4 F CB 1.700 40.296 39.000 -0.673 0.000 1.145 4 F HN 0.599 nan 8.300 nan 0.000 0.505 5 A N 4.620 127.327 122.820 -0.188 0.000 2.249 5 A HA 0.672 4.993 4.320 0.000 0.000 0.314 5 A C -1.055 176.594 177.584 0.108 0.000 1.290 5 A CA -0.315 51.664 52.037 -0.096 0.000 0.893 5 A CB -0.125 18.862 19.000 -0.022 0.000 1.165 5 A HN 0.542 nan 8.150 nan 0.000 0.530 6 F N 0.000 119.999 119.950 0.081 0.000 0.000 6 F HA 0.000 4.527 4.527 0.000 0.000 0.000 6 F CA 0.000 58.038 58.000 0.063 0.000 0.000 6 F CB 0.000 39.030 39.000 0.050 0.000 0.000 6 F HN 0.000 nan 8.300 nan 0.000 0.000