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 2j7y_1_B DATA FIRST_RESID 343 DATA SEQUENCE QSLINLLAD 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 343 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 343 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 343 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 343 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 344 S N 0.410 116.110 115.700 -0.000 0.000 2.645 344 S HA 0.340 4.810 4.470 -0.000 0.000 0.266 344 S C 0.938 175.538 174.600 -0.000 0.000 1.258 344 S CA -0.646 57.554 58.200 -0.000 0.000 0.990 344 S CB 0.893 64.093 63.200 -0.000 0.000 0.967 344 S HN 0.674 8.984 8.310 -0.000 0.000 0.556 345 L N 1.213 122.436 121.223 -0.000 0.000 2.013 345 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 345 L C 2.559 179.429 176.870 -0.000 0.000 1.073 345 L CA 1.869 56.709 54.840 -0.000 0.000 0.753 345 L CB -1.017 41.042 42.059 -0.000 0.000 0.890 345 L HN 0.749 8.979 8.230 -0.000 0.000 0.432 346 I N -0.194 120.376 120.570 -0.000 0.000 2.226 346 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 346 I C 2.445 178.562 176.117 -0.000 0.000 1.100 346 I CA 1.341 62.642 61.300 -0.000 0.000 1.374 346 I CB -1.612 36.388 38.000 -0.000 0.000 1.057 346 I HN 0.496 8.706 8.210 -0.000 0.000 0.413 347 N N 0.559 119.259 118.700 -0.000 0.000 2.188 347 N HA -0.044 4.696 4.740 -0.000 0.000 0.184 347 N C 1.801 177.311 175.510 -0.000 0.000 1.018 347 N CA 1.188 54.238 53.050 -0.000 0.000 0.858 347 N CB -0.506 37.981 38.487 -0.000 0.000 0.989 347 N HN 0.410 8.790 8.380 -0.000 0.000 0.426 348 L N 0.249 121.472 121.223 -0.000 0.000 2.083 348 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 348 L C 2.098 178.968 176.870 -0.000 0.000 1.083 348 L CA 0.771 55.611 54.840 -0.000 0.000 0.752 348 L CB -0.317 41.742 42.059 -0.000 0.000 0.899 348 L HN 0.148 8.378 8.230 -0.000 0.000 0.433 349 L N -0.724 120.499 121.223 -0.000 0.000 2.109 349 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 349 L C 2.663 179.533 176.870 -0.000 0.000 1.086 349 L CA 1.000 55.840 54.840 -0.000 0.000 0.760 349 L CB -0.441 41.618 42.059 -0.000 0.000 0.910 349 L HN 0.215 8.445 8.230 -0.000 0.000 0.437 350 A N -0.209 122.611 122.820 -0.000 0.000 2.072 350 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 350 A C 1.217 178.801 177.584 -0.000 0.000 1.156 350 A CA 0.814 52.850 52.037 -0.000 0.000 0.701 350 A CB -1.042 17.958 19.000 -0.000 0.000 0.816 350 A HN 0.404 8.554 8.150 -0.000 0.000 0.458 351 D N 0.000 120.400 120.400 -0.000 0.000 6.856 351 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 351 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 351 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 351 D HN 0.000 8.370 8.370 -0.000 0.000 0.683