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 1pvc_1_0 DATA FIRST_RESID 7 DATA SEQUENCE ISEV 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 7 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 7 I C 0.000 176.117 176.117 -0.000 0.000 1.063 7 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 7 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 8 S N 1.187 116.887 115.700 -0.000 0.000 2.673 8 S HA 0.631 5.101 4.470 -0.000 0.000 0.256 8 S C -0.747 173.853 174.600 -0.000 0.000 1.141 8 S CA -0.533 57.667 58.200 -0.000 0.000 1.109 8 S CB 0.971 64.171 63.200 -0.000 0.000 1.101 8 S HN 1.045 9.355 8.310 -0.000 0.000 0.471 9 E N 2.615 122.815 120.200 -0.000 0.000 2.392 9 E HA 0.484 4.834 4.350 -0.000 0.000 0.264 9 E C 0.151 176.751 176.600 -0.000 0.000 1.024 9 E CA -0.295 56.105 56.400 -0.000 0.000 0.903 9 E CB 1.020 30.720 29.700 -0.000 0.000 0.963 9 E HN 0.947 9.307 8.360 -0.000 0.000 0.432 10 V N 0.000 119.914 119.914 -0.000 0.000 2.409 10 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 10 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 10 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 10 V HN 0.000 8.190 8.190 -0.000 0.000 0.556