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 1akj_1_C DATA FIRST_RESID 1 DATA SEQUENCE ILKEPVHGV 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.117 176.117 0.000 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 1 I CB 0.000 38.000 38.000 -0.001 0.000 1.214 2 L N 2.631 123.853 121.223 -0.001 0.000 2.472 2 L HA 0.355 4.694 4.340 -0.000 0.000 0.260 2 L C 0.580 177.450 176.870 -0.001 0.000 1.209 2 L CA -0.196 54.642 54.840 -0.002 0.000 0.817 2 L CB 0.314 42.370 42.059 -0.005 0.000 1.106 2 L HN 0.596 nan 8.230 nan 0.000 0.479 3 K N 2.007 122.407 120.400 0.000 0.000 2.098 3 K HA 0.335 4.655 4.320 -0.000 0.000 0.257 3 K C -0.816 175.780 176.600 -0.006 0.000 0.999 3 K CA -0.287 56.002 56.287 0.003 0.000 0.924 3 K CB 1.361 33.868 32.500 0.012 0.000 1.028 3 K HN 0.795 nan 8.250 nan 0.000 0.466 4 E N 2.933 123.129 120.200 -0.006 0.000 2.363 4 E HA 0.445 4.795 4.350 -0.000 0.000 0.281 4 E C -2.553 174.037 176.600 -0.018 0.000 0.953 4 E CA -1.400 54.984 56.400 -0.025 0.000 0.778 4 E CB 1.597 31.282 29.700 -0.025 0.000 1.220 4 E HN 0.393 nan 8.360 nan 0.000 0.431 5 P HA 0.374 nan 4.420 nan 0.000 0.323 5 P C -0.722 176.450 177.300 -0.213 0.000 1.309 5 P CA -0.567 62.445 63.100 -0.146 0.000 0.739 5 P CB 0.611 32.186 31.700 -0.208 0.000 1.454 6 V N -0.202 119.528 119.914 -0.308 0.000 2.588 6 V HA 0.325 4.445 4.120 -0.000 0.000 0.304 6 V C -0.223 175.644 176.094 -0.377 0.000 1.042 6 V CA -0.659 61.496 62.300 -0.242 0.000 0.877 6 V CB 1.477 33.241 31.823 -0.098 0.000 0.996 6 V HN 0.545 nan 8.190 nan 0.000 0.425 7 H N 2.288 121.358 119.070 -0.000 0.000 2.469 7 H HA 0.564 5.120 4.556 -0.000 0.000 0.342 7 H C 0.334 175.662 175.328 -0.000 0.000 1.115 7 H CA -0.283 55.765 56.048 -0.000 0.000 1.204 7 H CB 2.371 32.133 29.762 -0.000 0.000 1.492 7 H HN 0.838 nan 8.280 nan 0.000 0.499 8 G N 1.277 110.137 108.800 0.100 0.000 2.507 8 G HA2 0.357 4.316 3.960 -0.000 0.000 0.271 8 G HA3 0.357 4.316 3.960 -0.000 0.000 0.271 8 G C 0.644 175.579 174.900 0.059 0.000 1.189 8 G CA -0.437 44.698 45.100 0.058 0.000 0.859 8 G HN 0.522 nan 8.290 nan 0.000 0.542 9 V N 0.000 119.936 119.914 0.037 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.316 62.300 0.027 0.000 1.235 9 V CB 0.000 31.834 31.823 0.018 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556