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 2dp4_1_I 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 0.517 120.917 120.400 -0.000 0.000 1.631 2 D HA -0.200 4.440 4.640 -0.000 0.000 0.630 2 D C 0.992 177.292 176.300 -0.000 0.000 0.622 2 D CA 2.489 56.489 54.000 -0.000 0.000 1.708 2 D CB 0.084 40.884 40.800 -0.000 0.000 0.357 2 D HN 0.533 8.903 8.370 -0.000 0.000 0.200 3 E N -1.866 118.334 120.200 -0.000 0.000 2.433 3 E HA 0.244 4.594 4.350 -0.000 0.000 0.264 3 E C -1.427 175.173 176.600 -0.000 0.000 0.960 3 E CA -0.453 55.947 56.400 -0.000 0.000 0.866 3 E CB 1.058 30.758 29.700 -0.000 0.000 1.615 3 E HN 0.298 8.658 8.360 -0.000 0.000 0.442 4 Q N 0.030 119.830 119.800 -0.000 0.000 2.368 4 Q HA -0.256 4.084 4.340 -0.000 0.000 0.277 4 Q C -0.567 175.433 176.000 -0.000 0.000 1.217 4 Q CA 1.085 56.888 55.803 -0.000 0.000 0.927 4 Q CB -1.300 27.438 28.738 -0.000 0.000 1.032 4 Q HN 0.624 8.894 8.270 -0.000 0.000 0.299 5 G N 2.439 111.239 108.800 -0.000 0.000 3.420 5 G HA2 0.064 4.024 3.960 -0.000 0.000 0.183 5 G HA3 0.064 4.024 3.960 -0.000 0.000 0.183 5 G C 0.072 174.972 174.900 -0.000 0.000 1.315 5 G CA 0.195 45.295 45.100 -0.000 0.000 0.958 5 G HN 0.425 8.715 8.290 -0.000 0.000 0.745 6 E N -0.150 120.050 120.200 -0.000 0.000 2.274 6 E HA 0.104 4.454 4.350 -0.000 0.000 0.194 6 E C 0.640 177.240 176.600 -0.000 0.000 0.996 6 E CA 0.586 56.986 56.400 -0.000 0.000 0.840 6 E CB 0.086 29.786 29.700 -0.000 0.000 0.772 6 E HN 0.352 8.712 8.360 -0.000 0.000 0.491 7 N N -1.240 117.460 118.700 -0.000 0.000 4.844 7 N HA -0.104 4.636 4.740 -0.000 0.000 0.209 7 N C -1.506 174.004 175.510 -0.000 0.000 1.196 7 N CA -0.288 52.762 53.050 -0.000 0.000 0.770 7 N CB 0.110 38.597 38.487 -0.000 0.000 1.559 7 N HN 0.041 8.421 8.380 -0.000 0.000 0.471 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