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 2zjd_1_B DATA FIRST_RESID 335 DATA SEQUENCE GGDDDWTHLS 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 335 G HA2 0.000 nan 3.960 nan 0.000 0.244 335 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 335 G C 0.000 174.882 174.900 -0.031 0.000 0.946 335 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 336 G N 1.235 110.011 108.800 -0.041 0.000 2.938 336 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.234 336 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.234 336 G C 0.632 175.475 174.900 -0.096 0.000 1.707 336 G CA 0.825 45.890 45.100 -0.058 0.000 1.299 336 G HN 0.808 nan 8.290 nan 0.000 0.515 337 D N 1.621 121.959 120.400 -0.104 0.000 2.350 337 D HA 0.088 4.728 4.640 -0.000 0.000 0.216 337 D C 1.546 177.726 176.300 -0.199 0.000 0.968 337 D CA 0.974 54.883 54.000 -0.153 0.000 0.894 337 D CB -0.081 40.648 40.800 -0.120 0.000 0.909 337 D HN 0.407 nan 8.370 nan 0.000 0.520 338 D N 0.408 120.723 120.400 -0.142 0.000 2.333 338 D HA -0.020 4.620 4.640 -0.000 0.000 0.208 338 D C -0.017 176.192 176.300 -0.151 0.000 0.984 338 D CA 0.477 54.402 54.000 -0.125 0.000 0.873 338 D CB 0.474 41.246 40.800 -0.047 0.000 0.935 338 D HN 0.209 nan 8.370 nan 0.000 0.521 339 D N 0.035 120.338 120.400 -0.162 0.000 2.177 339 D HA 0.165 4.804 4.640 -0.000 0.000 0.247 339 D C -0.268 175.931 176.300 -0.168 0.000 1.063 339 D CA -0.275 53.679 54.000 -0.078 0.000 0.867 339 D CB 1.058 41.847 40.800 -0.017 0.000 1.168 339 D HN -0.050 nan 8.370 nan 0.000 0.445 340 W N 0.643 121.952 121.300 0.015 0.000 2.496 340 W HA 0.303 4.963 4.660 -0.000 0.000 0.327 340 W C 0.257 176.792 176.519 0.025 0.000 1.086 340 W CA -0.478 56.861 57.345 -0.010 0.000 1.222 340 W CB 1.463 30.899 29.460 -0.041 0.000 1.304 340 W HN -0.006 nan 8.180 nan 0.000 0.547 341 T N 3.045 117.742 114.554 0.238 0.000 2.791 341 T HA 0.223 4.573 4.350 -0.000 0.000 0.288 341 T C -0.527 174.258 174.700 0.143 0.000 0.999 341 T CA -0.669 61.544 62.100 0.188 0.000 0.952 341 T CB 0.194 69.126 68.868 0.107 0.000 0.938 341 T HN 0.239 nan 8.240 nan 0.000 0.444 342 H N 3.358 122.490 119.070 0.103 0.000 2.690 342 H HA 0.334 4.890 4.556 0.000 0.000 0.314 342 H C -0.100 175.258 175.328 0.050 0.000 1.069 342 H CA -0.185 55.903 56.048 0.066 0.000 1.436 342 H CB 1.064 30.847 29.762 0.036 0.000 1.462 342 H HN 0.332 nan 8.280 nan 0.000 0.511 343 L N 2.310 123.606 121.223 0.121 0.000 2.344 343 L HA 0.392 4.732 4.340 -0.000 0.000 0.272 343 L C 0.428 177.339 176.870 0.069 0.000 1.035 343 L CA -0.454 54.435 54.840 0.081 0.000 0.807 343 L CB 1.742 43.833 42.059 0.053 0.000 1.237 343 L HN 0.688 nan 8.230 nan 0.000 0.442 344 S N 0.000 115.731 115.700 0.051 0.000 2.498 344 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 344 S CA 0.000 58.222 58.200 0.037 0.000 1.107 344 S CB 0.000 63.221 63.200 0.036 0.000 0.593 344 S HN 0.000 nan 8.310 nan 0.000 0.517