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 3g2u_1_C DATA FIRST_RESID 7 DATA SEQUENCE SDEDLLE 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 7 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 7 S C 0.000 174.600 174.600 -0.000 0.000 1.055 7 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 7 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 8 D N 0.951 121.351 120.400 -0.000 0.000 2.722 8 D HA 0.285 4.925 4.640 -0.000 0.000 0.231 8 D C -1.120 175.180 176.300 -0.000 0.000 1.218 8 D CA -0.230 53.770 54.000 -0.000 0.000 0.753 8 D CB 1.534 42.334 40.800 -0.000 0.000 1.471 8 D HN 0.253 8.623 8.370 -0.000 0.000 0.455 9 E N 0.663 120.863 120.200 -0.000 0.000 2.425 9 E HA 0.157 4.507 4.350 -0.000 0.000 0.258 9 E C -0.326 176.274 176.600 -0.000 0.000 1.151 9 E CA -0.175 56.225 56.400 -0.000 0.000 0.958 9 E CB 0.503 30.203 29.700 -0.000 0.000 0.968 9 E HN 0.286 8.646 8.360 -0.000 0.000 0.451 10 D N 1.217 121.617 120.400 -0.000 0.000 2.339 10 D HA 0.045 4.685 4.640 -0.000 0.000 0.245 10 D C -0.115 176.185 176.300 -0.000 0.000 1.115 10 D CA -0.376 53.624 54.000 -0.000 0.000 0.917 10 D CB 0.620 41.420 40.800 -0.000 0.000 1.192 10 D HN 0.122 8.492 8.370 -0.000 0.000 0.428 11 L N 2.315 123.538 121.223 -0.000 0.000 2.584 11 L HA -0.022 4.318 4.340 -0.000 0.000 0.272 11 L C -0.474 176.396 176.870 -0.000 0.000 1.195 11 L CA -0.106 54.734 54.840 -0.000 0.000 0.920 11 L CB -0.067 41.992 42.059 -0.000 0.000 1.173 11 L HN 0.259 8.489 8.230 -0.000 0.000 0.489 12 L N 6.057 127.280 121.223 -0.000 0.000 2.385 12 L HA 0.247 4.587 4.340 -0.000 0.000 0.281 12 L C 0.464 177.334 176.870 -0.000 0.000 1.106 12 L CA 0.435 55.275 54.840 -0.000 0.000 0.856 12 L CB -0.171 41.888 42.059 -0.000 0.000 1.186 12 L HN 0.654 8.884 8.230 -0.000 0.000 0.453 13 E N 0.000 120.200 120.200 -0.000 0.000 2.725 13 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 13 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 13 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 13 E HN 0.000 8.360 8.360 -0.000 0.000 0.440