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 1j4l_1_P DATA FIRST_RESID 599 DATA SEQUENCE EVELXQELP 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 599 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 599 E C 0.000 176.600 176.600 -0.000 0.000 1.382 599 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 599 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 600 V N -0.536 119.378 119.914 -0.000 0.000 2.914 600 V HA 0.375 4.495 4.120 -0.000 0.000 0.314 600 V C -1.122 174.972 176.094 -0.000 0.000 1.084 600 V CA -0.254 62.046 62.300 -0.000 0.000 0.963 600 V CB 1.251 33.074 31.823 -0.000 0.000 1.025 600 V HN 0.064 8.254 8.190 -0.000 0.000 0.432 601 E N 5.121 125.321 120.200 -0.000 0.000 3.850 601 E HA 0.095 4.445 4.350 -0.000 0.000 0.168 601 E C -1.308 175.292 176.600 -0.000 0.000 1.035 601 E CA 0.023 56.423 56.400 -0.000 0.000 1.528 601 E CB 0.787 30.487 29.700 -0.000 0.000 1.154 601 E HN 0.253 8.613 8.360 -0.000 0.000 0.383 605 E N 2.225 122.425 120.200 -0.000 0.000 2.406 605 E HA -0.046 4.304 4.350 -0.000 0.000 0.258 605 E C -0.500 176.100 176.600 -0.000 0.000 1.043 605 E CA 0.114 56.514 56.400 -0.000 0.000 0.929 605 E CB 0.339 30.039 29.700 -0.000 0.000 0.969 605 E HN 0.007 8.367 8.360 -0.000 0.000 0.462 606 L N 6.361 127.584 121.223 -0.000 0.000 2.436 606 L HA 0.360 4.700 4.340 -0.000 0.000 0.265 606 L C -0.156 176.714 176.870 -0.000 0.000 1.168 606 L CA -1.555 53.285 54.840 -0.000 0.000 0.815 606 L CB -0.487 41.572 42.059 -0.000 0.000 1.109 606 L HN 0.220 8.450 8.230 -0.000 0.000 0.462 607 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 607 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 607 P CB 0.000 31.700 31.700 -0.000 0.000 0.726