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 3od5_1_C DATA FIRST_RESID 301 DATA SEQUENCE VEI 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 301 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 301 V C 0.000 176.094 176.094 -0.000 0.000 1.182 301 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 301 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 302 E N 3.398 123.598 120.200 -0.000 0.000 2.336 302 E HA 0.671 5.021 4.350 -0.000 0.000 0.267 302 E C -1.127 175.473 176.600 -0.000 0.000 0.906 302 E CA -0.976 55.424 56.400 -0.000 0.000 0.781 302 E CB 2.735 32.435 29.700 -0.000 0.000 1.261 302 E HN 0.405 8.765 8.360 -0.000 0.000 0.436 303 I N 0.000 120.570 120.570 -0.000 0.000 2.984 303 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 303 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 303 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 303 I HN 0.000 8.210 8.210 -0.000 0.000 0.494