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 3g2w_1_D DATA FIRST_RESID 6 DATA SEQUENCE LLDDELMS 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 6 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 6 L C 0.000 176.870 176.870 -0.000 0.000 1.165 6 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 6 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 7 L N 2.157 123.380 121.223 -0.000 0.000 3.565 7 L HA -0.255 4.085 4.340 -0.000 0.000 0.574 7 L C 0.038 176.908 176.870 -0.000 0.000 1.024 7 L CA 0.811 55.651 54.840 -0.000 0.000 1.050 7 L CB -0.552 41.507 42.059 -0.000 0.000 1.049 7 L HN 0.407 8.637 8.230 -0.000 0.000 0.689 8 D N 1.997 122.397 120.400 -0.000 0.000 2.341 8 D HA 0.128 4.768 4.640 -0.000 0.000 0.245 8 D C 0.492 176.792 176.300 -0.000 0.000 1.106 8 D CA -0.345 53.655 54.000 -0.000 0.000 0.905 8 D CB 0.750 41.550 40.800 -0.000 0.000 1.202 8 D HN 0.296 8.666 8.370 -0.000 0.000 0.426 9 D N 1.298 121.698 120.400 -0.000 0.000 2.273 9 D HA 0.055 4.695 4.640 -0.000 0.000 0.247 9 D C 0.386 176.686 176.300 -0.000 0.000 1.313 9 D CA 0.208 54.208 54.000 -0.000 0.000 0.974 9 D CB 0.292 41.092 40.800 -0.000 0.000 1.157 9 D HN 0.483 8.853 8.370 -0.000 0.000 0.533 10 E N -0.276 119.924 120.200 -0.000 0.000 2.232 10 E HA 0.329 4.679 4.350 -0.000 0.000 0.265 10 E C 0.016 176.616 176.600 -0.000 0.000 1.001 10 E CA -0.887 55.513 56.400 -0.000 0.000 0.870 10 E CB 1.047 30.747 29.700 -0.000 0.000 1.175 10 E HN 0.252 8.612 8.360 -0.000 0.000 0.407 11 L N 2.472 123.695 121.223 -0.000 0.000 2.601 11 L HA -0.065 4.275 4.340 -0.000 0.000 0.277 11 L C 1.181 178.051 176.870 -0.000 0.000 1.219 11 L CA 0.321 55.161 54.840 -0.000 0.000 0.915 11 L CB -0.248 41.811 42.059 -0.000 0.000 1.160 11 L HN 0.479 8.709 8.230 -0.000 0.000 0.494 12 M N 2.274 121.874 119.600 -0.000 0.000 2.018 12 M HA -0.319 4.161 4.480 -0.000 0.000 0.292 12 M C 0.588 176.888 176.300 -0.000 0.000 0.656 12 M CA 1.493 56.793 55.300 -0.000 0.000 0.607 12 M CB -0.554 32.046 32.600 -0.000 0.000 0.908 12 M HN 0.885 9.175 8.290 -0.000 0.000 0.310 13 S N 0.000 115.700 115.700 -0.000 0.000 2.498 13 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 13 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 13 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 13 S HN 0.000 8.310 8.310 -0.000 0.000 0.517