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 1fkn_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVNXXAEF 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 0.000 176.606 176.600 0.009 0.000 1.382 1 E CA 0.000 56.405 56.400 0.008 0.000 0.976 1 E CB 0.000 29.706 29.700 0.010 0.000 0.812 2 V N 0.530 120.451 119.914 0.012 0.000 2.823 2 V HA 0.803 4.923 4.120 0.000 0.000 0.312 2 V C -0.506 175.600 176.094 0.019 0.000 1.072 2 V CA -0.653 61.655 62.300 0.013 0.000 0.937 2 V CB 1.782 33.612 31.823 0.012 0.000 1.013 2 V HN 0.761 nan 8.190 nan 0.000 0.430 7 E N -1.134 119.120 120.200 0.089 0.000 2.265 7 E HA -0.135 4.215 4.350 0.000 0.000 0.245 7 E C -1.028 175.709 176.600 0.228 0.000 1.150 7 E CA 1.289 57.754 56.400 0.109 0.000 0.720 7 E CB -1.263 28.474 29.700 0.062 0.000 1.245 7 E HN 1.504 nan 8.360 nan 0.000 0.403 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