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_D 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 0.359 120.759 120.400 -0.000 0.000 2.685 8 D HA 0.384 5.024 4.640 -0.000 0.000 0.236 8 D C -1.391 174.909 176.300 -0.000 0.000 1.233 8 D CA -0.299 53.701 54.000 -0.000 0.000 0.760 8 D CB 1.391 42.191 40.800 -0.000 0.000 1.410 8 D HN 0.323 8.693 8.370 -0.000 0.000 0.439 9 E N 0.753 120.953 120.200 -0.000 0.000 2.447 9 E HA 0.117 4.467 4.350 -0.000 0.000 0.259 9 E C -0.285 176.315 176.600 -0.000 0.000 1.196 9 E CA 0.239 56.639 56.400 -0.000 0.000 0.995 9 E CB 0.276 29.976 29.700 -0.000 0.000 0.974 9 E HN 0.368 8.728 8.360 -0.000 0.000 0.465 10 D N 0.428 120.828 120.400 -0.000 0.000 2.329 10 D HA 0.112 4.752 4.640 -0.000 0.000 0.246 10 D C 0.073 176.373 176.300 -0.000 0.000 1.111 10 D CA -0.626 53.374 54.000 -0.000 0.000 0.941 10 D CB 0.639 41.439 40.800 -0.000 0.000 1.169 10 D HN 0.109 8.479 8.370 -0.000 0.000 0.441 11 L N 2.228 123.451 121.223 -0.000 0.000 2.654 11 L HA -0.022 4.318 4.340 -0.000 0.000 0.271 11 L C -0.325 176.545 176.870 -0.000 0.000 1.169 11 L CA -0.157 54.683 54.840 -0.000 0.000 0.947 11 L CB -0.318 41.741 42.059 -0.000 0.000 1.232 11 L HN 0.255 8.485 8.230 -0.000 0.000 0.486 12 L N 5.887 127.110 121.223 -0.000 0.000 2.700 12 L HA 0.010 4.350 4.340 -0.000 0.000 0.272 12 L C 0.745 177.615 176.870 -0.000 0.000 1.176 12 L CA 0.931 55.771 54.840 -0.000 0.000 0.961 12 L CB -0.394 41.665 42.059 -0.000 0.000 1.249 12 L HN 0.671 8.901 8.230 -0.000 0.000 0.487 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