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 1ayb_1_P DATA FIRST_RESID -2 DATA SEQUENCE GEXVNIEF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 -2 G C 0.000 174.897 174.900 -0.006 0.000 0.946 -2 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 N N 2.825 121.498 118.700 -0.045 0.000 2.321 2 N HA 0.668 5.407 4.740 -0.002 0.000 0.299 2 N C -1.019 174.427 175.510 -0.107 0.000 1.048 2 N CA -0.452 52.567 53.050 -0.052 0.000 0.836 2 N CB 2.606 41.076 38.487 -0.029 0.000 1.269 2 N HN 0.523 nan 8.380 nan 0.000 0.486 3 I N 0.911 121.372 120.570 -0.183 0.000 2.577 3 I HA 0.182 4.350 4.170 -0.002 0.000 0.300 3 I C 0.623 176.511 176.117 -0.382 0.000 0.990 3 I CA -0.325 60.760 61.300 -0.358 0.000 1.283 3 I CB 1.032 38.654 38.000 -0.629 0.000 1.411 3 I HN 0.212 nan 8.210 nan 0.000 0.515 4 E N 3.945 123.927 120.200 -0.363 0.000 2.176 4 E HA 0.417 4.765 4.350 -0.002 0.000 0.267 4 E C -1.270 175.160 176.600 -0.282 0.000 0.893 4 E CA -0.486 55.788 56.400 -0.210 0.000 0.761 4 E CB 1.951 31.593 29.700 -0.097 0.000 1.133 4 E HN 0.228 nan 8.360 nan 0.000 0.409 5 F N 0.000 119.950 119.950 -0.000 0.000 2.286 5 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 5 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 5 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 5 F HN 0.000 nan 8.300 nan 0.000 0.574