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 3nhc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GYMLGS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.129 3.960 0.281 0.000 0.244 1 G C 0.000 174.944 174.900 0.073 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 Y N -2.051 118.249 120.300 -0.000 0.000 2.571 2 Y HA 0.880 5.430 4.550 -0.000 0.000 0.341 2 Y C -0.715 175.185 175.900 -0.000 0.000 1.076 2 Y CA -1.623 56.477 58.100 -0.000 0.000 1.029 2 Y CB 2.158 40.618 38.460 -0.000 0.000 1.308 2 Y HN 0.733 nan 8.280 nan 0.000 0.461 3 M N 4.275 123.970 119.600 0.160 0.000 2.433 3 M HA 0.644 5.293 4.480 0.281 0.000 0.290 3 M C -2.402 173.967 176.300 0.114 0.000 1.173 3 M CA -0.886 54.465 55.300 0.083 0.000 0.905 3 M CB 2.694 35.302 32.600 0.013 0.000 1.692 3 M HN 0.907 nan 8.290 nan 0.000 0.462 4 L N 3.318 124.599 121.223 0.097 0.000 2.438 4 L HA 0.971 5.480 4.340 0.281 0.000 0.270 4 L C -1.144 175.752 176.870 0.043 0.000 0.972 4 L CA -0.214 54.667 54.840 0.069 0.000 0.831 4 L CB 1.943 44.049 42.059 0.077 0.000 1.273 4 L HN 0.798 nan 8.230 nan 0.000 0.405 5 G N 2.054 110.872 108.800 0.030 0.000 2.591 5 G HA2 0.696 4.825 3.960 0.281 0.000 0.306 5 G HA3 0.696 4.825 3.960 0.281 0.000 0.306 5 G C -1.306 173.604 174.900 0.017 0.000 1.334 5 G CA -0.053 45.059 45.100 0.020 0.000 0.981 5 G HN 0.779 nan 8.290 nan 0.000 0.491 6 S N 0.000 115.708 115.700 0.014 0.000 2.498 6 S HA 0.000 4.639 4.470 0.281 0.000 0.327 6 S CA 0.000 58.207 58.200 0.011 0.000 1.107 6 S CB 0.000 63.207 63.200 0.012 0.000 0.593 6 S HN 0.000 nan 8.310 nan 0.000 0.517