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 1jpl_1_G DATA FIRST_RESID 305 DATA SEQUENCE SDEDLLHI 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.594 174.600 -0.009 0.000 1.055 305 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 305 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 306 D N 1.931 122.325 120.400 -0.011 0.000 2.414 306 D HA 0.509 5.149 4.640 0.000 0.000 0.251 306 D C 0.352 176.642 176.300 -0.017 0.000 1.252 306 D CA 0.133 54.126 54.000 -0.013 0.000 0.999 306 D CB 1.108 41.900 40.800 -0.013 0.000 1.093 306 D HN 0.321 nan 8.370 nan 0.000 0.515 307 E N -0.499 119.689 120.200 -0.019 0.000 2.302 307 E HA 0.273 4.623 4.350 0.000 0.000 0.255 307 E C -0.802 175.776 176.600 -0.035 0.000 1.099 307 E CA -0.533 55.851 56.400 -0.026 0.000 0.929 307 E CB 0.656 30.342 29.700 -0.024 0.000 1.203 307 E HN 0.281 nan 8.360 nan 0.000 0.459 308 D N 0.617 120.987 120.400 -0.050 0.000 2.229 308 D HA 0.157 4.797 4.640 0.000 0.000 0.249 308 D C -0.445 175.801 176.300 -0.089 0.000 1.027 308 D CA -0.564 53.391 54.000 -0.075 0.000 0.923 308 D CB 1.036 41.775 40.800 -0.101 0.000 1.174 308 D HN 0.215 nan 8.370 nan 0.000 0.443 309 L N 2.181 123.343 121.223 -0.101 0.000 2.540 309 L HA 0.006 4.346 4.340 0.000 0.000 0.276 309 L C -0.461 176.332 176.870 -0.127 0.000 1.212 309 L CA -0.150 54.639 54.840 -0.085 0.000 0.893 309 L CB 0.076 42.100 42.059 -0.058 0.000 1.138 309 L HN 0.250 nan 8.230 nan 0.000 0.491 310 L N 6.297 127.487 121.223 -0.055 0.000 2.455 310 L HA 0.155 4.495 4.340 0.000 0.000 0.272 310 L C -0.278 176.620 176.870 0.047 0.000 1.174 310 L CA 0.598 55.422 54.840 -0.027 0.000 0.869 310 L CB -0.044 42.018 42.059 0.004 0.000 1.130 310 L HN 0.624 nan 8.230 nan 0.000 0.474 311 H N 5.396 124.466 119.070 -0.000 0.000 2.604 311 H HA 0.371 4.927 4.556 -0.000 0.000 0.306 311 H C -0.142 175.186 175.328 -0.000 0.000 1.075 311 H CA -0.963 55.085 56.048 -0.000 0.000 1.357 311 H CB 0.917 30.679 29.762 -0.000 0.000 1.426 311 H HN 0.468 nan 8.280 nan 0.000 0.470 312 I N 0.000 120.638 120.570 0.113 0.000 2.984 312 I HA 0.000 4.170 4.170 0.000 0.000 0.288 312 I CA 0.000 61.327 61.300 0.045 0.000 1.566 312 I CB 0.000 38.021 38.000 0.035 0.000 1.214 312 I HN 0.000 nan 8.210 nan 0.000 0.494