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 2zpn_1_H DATA FIRST_RESID 1 DATA SEQUENCE WEEL 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 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 1 W C 0.000 176.519 176.519 -0.000 0.000 1.175 1 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 1 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 2 E N 2.397 122.757 120.200 0.268 0.000 2.133 2 E HA 0.170 4.523 4.350 0.006 0.000 0.274 2 E C -0.570 176.124 176.600 0.156 0.000 0.930 2 E CA -0.781 55.713 56.400 0.157 0.000 0.770 2 E CB 1.681 31.435 29.700 0.089 0.000 1.104 2 E HN 0.363 nan 8.360 nan 0.000 0.403 3 E N 4.884 125.148 120.200 0.107 0.000 2.129 3 E HA 0.145 4.499 4.350 0.006 0.000 0.283 3 E C -0.802 175.829 176.600 0.052 0.000 1.080 3 E CA -0.057 56.385 56.400 0.069 0.000 0.867 3 E CB 0.150 29.875 29.700 0.041 0.000 1.056 3 E HN 0.413 nan 8.360 nan 0.000 0.404 4 L N 0.000 121.253 121.223 0.051 0.000 2.949 4 L HA 0.000 4.344 4.340 0.006 0.000 0.249 4 L CA 0.000 54.863 54.840 0.038 0.000 0.813 4 L CB 0.000 42.084 42.059 0.042 0.000 0.961 4 L HN 0.000 nan 8.230 nan 0.000 0.502