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 3hds_1_F DATA FIRST_RESID 2 DATA SEQUENCE ASWSA 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 2 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 2 A C 0.000 177.585 177.584 0.001 0.000 1.274 2 A CA 0.000 52.047 52.037 0.017 0.000 0.836 2 A CB 0.000 19.022 19.000 0.036 0.000 0.831 3 S N 1.626 117.335 115.700 0.016 0.000 2.607 3 S HA 0.939 5.409 4.470 -0.001 0.000 0.273 3 S C -0.939 173.718 174.600 0.094 0.000 1.148 3 S CA -0.405 57.776 58.200 -0.031 0.000 0.833 3 S CB 1.724 64.875 63.200 -0.081 0.000 1.130 3 S HN 2.106 10.416 8.310 -0.000 0.000 0.470 4 W N 0.686 121.986 121.300 -0.000 0.000 3.107 4 W HA 0.782 5.442 4.660 -0.000 0.000 0.331 4 W C -1.244 175.275 176.519 -0.000 0.000 1.204 4 W CA -0.721 56.624 57.345 -0.000 0.000 1.184 4 W CB 0.950 30.410 29.460 -0.000 0.000 1.421 4 W HN 1.279 9.459 8.180 -0.000 0.000 0.544 5 S N 0.775 116.707 115.700 0.388 0.000 2.596 5 S HA 0.778 5.247 4.470 -0.001 0.000 0.270 5 S C -0.754 174.031 174.600 0.309 0.000 1.155 5 S CA -0.598 57.768 58.200 0.277 0.000 0.827 5 S CB 1.430 64.658 63.200 0.047 0.000 1.130 5 S HN 1.125 9.435 8.310 -0.000 0.000 0.467 6 A N 0.000 122.970 122.820 0.251 0.000 0.000 6 A HA 0.000 4.319 4.320 -0.001 0.000 0.000 6 A CA 0.000 52.135 52.037 0.163 0.000 0.000 6 A CB 0.000 19.088 19.000 0.146 0.000 0.000 6 A HN 0.000 8.150 8.150 -0.000 0.000 0.000