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 2hd4_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDEQGENK 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 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 D N -0.710 119.690 120.400 -0.000 0.000 3.171 2 D HA 0.408 5.048 4.640 -0.000 0.000 0.240 2 D C -0.048 176.252 176.300 -0.000 0.000 1.432 2 D CA -0.134 53.866 54.000 -0.000 0.000 0.892 2 D CB 0.539 41.339 40.800 -0.000 0.000 1.499 2 D HN 0.281 8.651 8.370 -0.000 0.000 0.597 3 E N 1.231 121.431 120.200 -0.000 0.000 3.555 3 E HA 0.118 4.468 4.350 -0.000 0.000 0.187 3 E C -0.509 176.091 176.600 -0.000 0.000 1.267 3 E CA 0.192 56.592 56.400 -0.000 0.000 1.353 3 E CB 0.381 30.081 29.700 -0.000 0.000 2.031 3 E HN 0.332 8.692 8.360 -0.000 0.000 0.522 4 Q N -0.451 119.349 119.800 -0.000 0.000 2.306 4 Q HA 0.615 4.955 4.340 -0.000 0.000 0.265 4 Q C 0.067 176.067 176.000 -0.000 0.000 1.022 4 Q CA -0.396 55.407 55.803 -0.000 0.000 0.853 4 Q CB 2.190 30.928 28.738 -0.000 0.000 1.327 4 Q HN 0.424 8.694 8.270 -0.000 0.000 0.449 5 G N 0.276 109.076 108.800 -0.000 0.000 2.293 5 G HA2 0.086 4.046 3.960 -0.000 0.000 0.180 5 G HA3 0.086 4.046 3.960 -0.000 0.000 0.180 5 G C 0.620 175.520 174.900 -0.000 0.000 1.517 5 G CA 0.183 45.283 45.100 -0.000 0.000 0.645 5 G HN 0.604 8.894 8.290 -0.000 0.000 1.119 6 E N -0.479 119.721 120.200 -0.000 0.000 2.321 6 E HA -0.011 4.339 4.350 -0.000 0.000 0.256 6 E C -0.187 176.413 176.600 -0.000 0.000 1.101 6 E CA -0.413 55.987 56.400 -0.000 0.000 1.790 6 E CB 0.203 29.903 29.700 -0.000 0.000 3.331 6 E HN 0.234 8.594 8.360 -0.000 0.000 1.027 7 N N 2.777 121.477 118.700 -0.000 0.000 1.830 7 N HA -0.158 4.582 4.740 -0.000 0.000 0.322 7 N C -0.134 175.376 175.510 -0.000 0.000 1.272 7 N CA 0.984 54.034 53.050 -0.000 0.000 0.789 7 N CB 0.448 38.935 38.487 -0.000 0.000 1.014 7 N HN 0.080 8.460 8.380 -0.000 0.000 0.502 8 K N 0.000 120.400 120.400 -0.000 0.000 2.780 8 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 8 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 8 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 8 K HN 0.000 8.250 8.250 -0.000 0.000 0.543