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 2bug_4_B DATA FIRST_RESID 1 DATA SEQUENCE MEEVD 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 E N 4.824 125.024 120.200 -0.000 0.000 1.996 2 E HA 0.042 4.392 4.350 -0.000 0.000 0.280 2 E C -0.550 176.050 176.600 -0.000 0.000 1.092 2 E CA -0.230 56.170 56.400 -0.000 0.000 0.862 2 E CB 0.402 30.102 29.700 -0.000 0.000 1.066 2 E HN 0.154 8.514 8.360 -0.000 0.000 0.396 3 E N 6.579 126.779 120.200 -0.000 0.000 2.044 3 E HA 0.163 4.513 4.350 -0.000 0.000 0.282 3 E C -0.359 176.241 176.600 -0.000 0.000 1.031 3 E CA -0.682 55.718 56.400 -0.000 0.000 0.824 3 E CB 0.081 29.781 29.700 -0.000 0.000 1.076 3 E HN 0.408 8.768 8.360 -0.000 0.000 0.395 4 V N 0.953 120.867 119.914 -0.000 0.000 3.307 4 V HA 0.075 4.195 4.120 -0.000 0.000 0.253 4 V C -0.293 175.801 176.094 -0.000 0.000 1.149 4 V CA 0.172 62.472 62.300 -0.000 0.000 1.112 4 V CB 0.519 32.342 31.823 -0.000 0.000 0.777 4 V HN 0.232 8.422 8.190 -0.000 0.000 0.464 5 D N 0.000 120.400 120.400 -0.000 0.000 0.000 5 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 5 D HN 0.000 8.370 8.370 -0.000 0.000 0.000