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 3f4z_1_B DATA FIRST_RESID 6 DATA SEQUENCE WDXAIAXYAX RIEXLIXAAQ XQQXKNEXAL XEL 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 6 W HA 0.000 4.611 4.660 -0.082 0.000 0.303 6 W C 0.000 176.470 176.519 -0.081 0.000 1.175 6 W CA 0.000 57.306 57.345 -0.065 0.000 1.226 6 W CB 0.000 29.437 29.460 -0.039 0.000 1.126 10 I N 1.331 121.662 120.570 -0.399 0.000 2.333 10 I HA -0.181 3.778 4.170 -0.352 0.000 0.246 10 I C -0.421 175.623 176.117 -0.121 0.000 1.106 10 I CA 0.874 62.023 61.300 -0.252 0.000 1.411 10 I CB 0.436 38.403 38.000 -0.055 0.000 1.082 10 I HN -0.207 7.844 8.210 -0.265 0.000 0.420 17 I N 0.944 121.540 120.570 0.044 0.000 2.233 17 I HA -0.199 3.980 4.170 0.015 0.000 0.243 17 I C 0.234 176.364 176.117 0.022 0.000 1.093 17 I CA 1.648 62.964 61.300 0.026 0.000 1.380 17 I CB 0.147 38.163 38.000 0.026 0.000 1.067 17 I HN 0.007 8.256 8.210 0.064 0.000 0.413 24 A N 0.803 123.624 122.820 0.002 0.000 1.929 24 A HA -0.192 4.129 4.320 0.001 0.000 0.216 24 A C 0.334 177.919 177.584 0.002 0.000 1.176 24 A CA 1.882 53.920 52.037 0.002 0.000 0.628 24 A CB 0.265 19.266 19.000 0.001 0.000 0.816 24 A HN 0.241 8.305 8.150 0.003 0.088 0.444 31 N N 0.229 118.929 118.700 0.000 0.000 2.216 31 N HA -0.122 4.618 4.740 0.000 0.000 0.183 31 N C 0.104 175.614 175.510 0.000 0.000 1.017 31 N CA 1.342 54.392 53.050 0.000 0.000 0.861 31 N CB 0.812 39.300 38.487 0.000 0.000 0.986 31 N HN -0.147 8.234 8.380 0.001 0.000 0.428 38 L N 0.000 121.223 121.223 0.000 0.000 2.949 38 L HA 0.000 4.340 4.340 0.000 0.000 0.249 38 L CA 0.000 54.840 54.840 0.000 0.000 0.813 38 L CB 0.000 42.059 42.059 0.000 0.000 0.961 38 L HN 0.000 8.230 8.230 0.000 0.000 0.502