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 2pvf_1_B DATA FIRST_RESID 604 DATA SEQUENCE EEYL 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 604 E HA 0.000 nan 4.350 nan 0.000 0.291 604 E C 0.000 176.612 176.600 0.020 0.000 1.382 604 E CA 0.000 56.426 56.400 0.044 0.000 0.976 604 E CB 0.000 29.714 29.700 0.023 0.000 0.812 605 E N -0.286 119.928 120.200 0.024 0.000 2.208 605 E HA 0.085 4.429 4.350 -0.010 0.000 0.193 605 E C -0.259 176.153 176.600 -0.313 0.000 0.988 605 E CA 0.684 56.996 56.400 -0.147 0.000 0.828 605 E CB -0.181 29.400 29.700 -0.197 0.000 0.763 605 E HN 0.688 nan 8.360 nan 0.000 0.478 606 Y N 0.365 120.665 120.300 -0.000 0.000 2.334 606 Y HA 0.422 4.972 4.550 -0.000 0.000 0.336 606 Y C 0.416 176.316 175.900 -0.000 0.000 0.960 606 Y CA -0.428 57.672 58.100 -0.000 0.000 1.164 606 Y CB 0.874 39.334 38.460 -0.000 0.000 1.155 606 Y HN -0.234 nan 8.280 nan 0.000 0.478 607 L N 0.000 121.276 121.223 0.088 0.000 2.949 607 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 607 L CA 0.000 54.874 54.840 0.057 0.000 0.813 607 L CB 0.000 42.072 42.059 0.021 0.000 0.961 607 L HN 0.000 nan 8.230 nan 0.000 0.502