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 1m4h_1_C DATA FIRST_RESID 1 DATA SEQUENCE ELDXXVEF 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.602 176.600 0.003 0.000 1.382 1 E CA 0.000 56.401 56.400 0.002 0.000 0.976 1 E CB 0.000 29.701 29.700 0.002 0.000 0.812 2 L N 2.451 123.676 121.223 0.002 0.000 2.307 2 L HA 0.441 4.781 4.340 0.000 0.000 0.282 2 L C -0.258 176.614 176.870 0.003 0.000 1.051 2 L CA -0.033 54.809 54.840 0.003 0.000 0.804 2 L CB 0.937 42.997 42.059 0.002 0.000 1.197 2 L HN 0.008 nan 8.230 nan 0.000 0.431 7 E N 3.679 123.927 120.200 0.080 0.000 2.343 7 E HA 0.477 4.827 4.350 0.000 0.000 0.269 7 E C -1.272 175.444 176.600 0.193 0.000 1.047 7 E CA -0.148 56.314 56.400 0.103 0.000 0.874 7 E CB 1.770 31.507 29.700 0.062 0.000 1.033 7 E HN 0.447 nan 8.360 nan 0.000 0.409 8 F N 0.000 119.950 119.950 -0.000 0.000 2.286 8 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 8 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 8 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 8 F HN 0.000 nan 8.300 nan 0.000 0.574