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 2j7x_1_B DATA FIRST_RESID 342 DATA SEQUENCE IQSLINLLAD N 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 342 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 342 I C 0.000 176.117 176.117 -0.000 0.000 1.063 342 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 342 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 343 Q N 2.180 121.980 119.800 -0.000 0.000 2.241 343 Q HA 0.646 4.986 4.340 -0.000 0.000 0.254 343 Q C 0.539 176.539 176.000 -0.000 0.000 0.917 343 Q CA 0.282 56.085 55.803 -0.000 0.000 0.919 343 Q CB 1.591 30.329 28.738 -0.000 0.000 1.237 343 Q HN 1.005 9.275 8.270 -0.000 0.000 0.434 344 S N 2.575 118.275 115.700 -0.000 0.000 2.707 344 S HA 0.202 4.672 4.470 -0.000 0.000 0.276 344 S C 0.779 175.379 174.600 -0.000 0.000 1.179 344 S CA -0.757 57.443 58.200 -0.000 0.000 0.992 344 S CB 0.790 63.990 63.200 -0.000 0.000 1.030 344 S HN 0.742 9.052 8.310 -0.000 0.000 0.554 345 L N 1.325 122.548 121.223 -0.000 0.000 1.989 345 L HA -0.026 4.314 4.340 -0.000 0.000 0.211 345 L C 2.649 179.519 176.870 -0.000 0.000 1.071 345 L CA 2.040 56.880 54.840 -0.000 0.000 0.749 345 L CB -1.074 40.985 42.059 -0.000 0.000 0.890 345 L HN 0.817 9.047 8.230 -0.000 0.000 0.431 346 I N -0.137 120.433 120.570 -0.000 0.000 2.226 346 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 346 I C 2.488 178.605 176.117 -0.000 0.000 1.100 346 I CA 1.671 62.971 61.300 -0.000 0.000 1.374 346 I CB -1.148 36.852 38.000 -0.000 0.000 1.057 346 I HN 0.577 8.787 8.210 -0.000 0.000 0.413 347 N N 0.675 119.375 118.700 -0.000 0.000 2.120 347 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 347 N C 1.790 177.300 175.510 -0.000 0.000 1.024 347 N CA 1.753 54.803 53.050 -0.000 0.000 0.852 347 N CB -0.622 37.865 38.487 -0.000 0.000 1.003 347 N HN 0.495 8.875 8.380 -0.000 0.000 0.424 348 L N 0.440 121.663 121.223 -0.000 0.000 2.083 348 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 348 L C 2.201 179.071 176.870 -0.000 0.000 1.083 348 L CA 0.722 55.562 54.840 -0.000 0.000 0.752 348 L CB -0.298 41.761 42.059 -0.000 0.000 0.899 348 L HN 0.142 8.372 8.230 -0.000 0.000 0.433 349 L N -0.823 120.400 121.223 -0.000 0.000 2.072 349 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 349 L C 2.768 179.638 176.870 -0.000 0.000 1.079 349 L CA 1.080 55.920 54.840 -0.000 0.000 0.752 349 L CB -0.522 41.537 42.059 -0.000 0.000 0.906 349 L HN 0.222 8.452 8.230 -0.000 0.000 0.436 350 A N -1.342 121.478 122.820 -0.000 0.000 1.930 350 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 350 A C 0.946 178.530 177.584 -0.000 0.000 1.176 350 A CA 0.837 52.874 52.037 -0.000 0.000 0.632 350 A CB -0.188 18.812 19.000 -0.000 0.000 0.819 350 A HN 0.264 8.414 8.150 -0.000 0.000 0.445 351 D N -0.997 119.403 120.400 -0.000 0.000 2.387 351 D HA 0.353 4.993 4.640 -0.000 0.000 0.255 351 D C -0.246 176.054 176.300 -0.000 0.000 1.081 351 D CA -0.146 53.854 54.000 -0.000 0.000 0.994 351 D CB 0.790 41.590 40.800 -0.000 0.000 1.127 351 D HN 0.191 8.561 8.370 -0.000 0.000 0.513 352 N N 0.000 118.700 118.700 -0.000 0.000 0.000 352 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 352 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 352 N CB 0.000 38.487 38.487 -0.000 0.000 0.000 352 N HN 0.000 8.380 8.380 -0.000 0.000 0.000