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 2w3o_1_D DATA FIRST_RESID 515 DATA SEQUENCE YAGXXDEN 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 515 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 515 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 515 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 515 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 516 A N 1.307 124.200 122.820 0.121 0.000 2.327 516 A HA 0.638 4.958 4.320 0.000 0.000 0.255 516 A C 1.129 178.741 177.584 0.047 0.000 1.099 516 A CA 1.016 53.098 52.037 0.076 0.000 0.801 516 A CB -0.481 18.549 19.000 0.050 0.000 1.062 516 A HN 1.187 nan 8.150 nan 0.000 0.496 521 E N 2.619 122.823 120.200 0.006 0.000 2.360 521 E HA 0.180 4.530 4.350 0.000 0.000 0.269 521 E C 0.327 176.930 176.600 0.005 0.000 1.022 521 E CA -0.548 55.855 56.400 0.006 0.000 0.887 521 E CB 0.530 30.233 29.700 0.005 0.000 0.990 521 E HN 0.356 nan 8.360 nan 0.000 0.426 522 N N 0.000 118.703 118.700 0.005 0.000 1.763 522 N HA 0.000 4.740 4.740 0.000 0.000 0.220 522 N CA 0.000 53.053 53.050 0.004 0.000 0.885 522 N CB 0.000 38.489 38.487 0.004 0.000 1.341 522 N HN 0.000 nan 8.380 nan 0.000 0.667