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_C 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 0.000 176.602 176.600 0.004 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.702 29.700 0.004 0.000 0.812 2 V N 0.943 120.860 119.914 0.005 0.000 2.769 2 V HA 0.794 4.921 4.120 0.012 0.000 0.312 2 V C -0.350 175.749 176.094 0.008 0.000 1.061 2 V CA -0.700 61.604 62.300 0.006 0.000 0.931 2 V CB 1.845 33.671 31.823 0.006 0.000 1.010 2 V HN 0.666 nan 8.190 nan 0.000 0.433 7 E N 2.528 122.800 120.200 0.120 0.000 2.383 7 E HA 0.367 4.724 4.350 0.012 0.000 0.257 7 E C 0.458 177.390 176.600 0.554 0.000 1.079 7 E CA 0.671 57.207 56.400 0.226 0.000 0.934 7 E CB -0.176 29.589 29.700 0.109 0.000 0.978 7 E HN 1.361 nan 8.360 nan 0.000 0.462 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