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 2pw2_1_C DATA FIRST_RESID 1 DATA SEQUENCE ELDKW 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.586 176.600 -0.024 0.000 1.382 1 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 2 L N 2.531 123.737 121.223 -0.029 0.000 2.436 2 L HA 0.277 4.617 4.340 0.000 0.000 0.265 2 L C 0.681 177.521 176.870 -0.050 0.000 1.168 2 L CA -0.334 54.489 54.840 -0.029 0.000 0.815 2 L CB 0.460 42.504 42.059 -0.025 0.000 1.109 2 L HN 0.656 nan 8.230 nan 0.000 0.462 3 D N 0.932 121.308 120.400 -0.039 0.000 2.354 3 D HA -0.059 4.581 4.640 0.000 0.000 0.238 3 D C 1.052 177.261 176.300 -0.152 0.000 1.250 3 D CA 0.108 54.070 54.000 -0.064 0.000 0.911 3 D CB 0.805 41.605 40.800 0.001 0.000 1.163 3 D HN 0.431 nan 8.370 nan 0.000 0.456 4 K N 0.753 120.967 120.400 -0.309 0.000 2.063 4 K HA -0.097 4.223 4.320 0.000 0.000 0.208 4 K C 0.120 176.311 176.600 -0.681 0.000 1.048 4 K CA 1.000 56.909 56.287 -0.629 0.000 0.928 4 K CB 0.050 31.939 32.500 -1.017 0.000 0.713 4 K HN 0.480 nan 8.250 nan 0.000 0.442 5 W N 0.000 121.300 121.300 -0.000 0.000 0.000 5 W HA 0.000 4.660 4.660 -0.000 0.000 0.000 5 W CA 0.000 57.345 57.345 -0.000 0.000 0.000 5 W CB 0.000 29.460 29.460 -0.000 0.000 0.000 5 W HN 0.000 nan 8.180 nan 0.000 0.000