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 3d3x_1_D DATA FIRST_RESID 180 DATA SEQUENCE RIME 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 180 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 180 R C 0.000 176.300 176.300 -0.000 0.000 0.893 180 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 180 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 181 I N 1.976 122.546 120.570 -0.000 0.000 2.454 181 I HA 0.091 4.261 4.170 -0.000 0.000 0.254 181 I C 0.459 176.576 176.117 -0.000 0.000 1.156 181 I CA 1.553 62.853 61.300 -0.000 0.000 1.433 181 I CB 0.042 38.042 38.000 -0.000 0.000 1.082 181 I HN 0.656 8.866 8.210 -0.000 0.000 0.432 182 M N -0.062 119.538 119.600 -0.000 0.000 2.602 182 M HA 0.294 4.774 4.480 -0.000 0.000 0.312 182 M C 0.179 176.479 176.300 -0.000 0.000 1.181 182 M CA -0.666 54.634 55.300 -0.000 0.000 0.910 182 M CB 1.548 34.148 32.600 -0.000 0.000 1.723 182 M HN 0.103 8.393 8.290 -0.000 0.000 0.459 183 E N 0.000 120.200 120.200 -0.000 0.000 2.725 183 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 183 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 183 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 183 E HN 0.000 8.360 8.360 -0.000 0.000 0.440