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 1nb5_1_S DATA FIRST_RESID 76 DATA SEQUENCE EPQNCSAT 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 76 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 76 E C 0.000 176.600 176.600 -0.000 0.000 1.382 76 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 76 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 77 P HA 0.122 4.542 4.420 -0.000 0.000 0.267 77 P C -0.313 176.987 177.300 -0.000 0.000 1.205 77 P CA -0.042 63.058 63.100 -0.000 0.000 0.765 77 P CB 0.612 32.312 31.700 -0.000 0.000 0.828 78 Q N 1.722 121.522 119.800 -0.000 0.000 2.469 78 Q HA 0.028 4.368 4.340 -0.000 0.000 0.279 78 Q C 0.159 176.159 176.000 -0.000 0.000 1.097 78 Q CA 0.762 56.565 55.803 -0.000 0.000 0.951 78 Q CB 0.272 29.010 28.738 -0.000 0.000 1.297 78 Q HN 0.396 8.666 8.270 -0.000 0.000 0.465 79 N N 1.710 120.410 118.700 -0.000 0.000 2.573 79 N HA 0.299 5.039 4.740 -0.000 0.000 0.262 79 N C -1.383 174.127 175.510 -0.000 0.000 1.029 79 N CA -0.249 52.801 53.050 -0.000 0.000 0.882 79 N CB 0.790 39.277 38.487 -0.000 0.000 1.204 79 N HN 0.637 9.017 8.380 -0.000 0.000 0.519 80 C N 0.269 119.569 119.300 -0.000 0.000 5.325 80 C HA 0.037 4.497 4.460 -0.000 0.000 0.443 80 C C 0.694 175.684 174.990 -0.000 0.000 1.221 80 C CA -0.196 58.822 59.018 -0.000 0.000 2.364 80 C CB -0.693 27.047 27.740 -0.000 0.000 2.902 80 C HN 0.725 8.955 8.230 -0.000 0.000 0.470 81 S N 1.402 117.102 115.700 -0.000 0.000 2.585 81 S HA 0.892 5.362 4.470 -0.000 0.000 0.277 81 S C -0.375 174.225 174.600 -0.000 0.000 1.241 81 S CA 0.539 58.739 58.200 -0.000 0.000 1.041 81 S CB 1.986 65.186 63.200 -0.000 0.000 0.987 81 S HN 1.036 9.346 8.310 -0.000 0.000 0.512 82 A N 1.563 124.383 122.820 -0.000 0.000 2.524 82 A HA 0.884 5.204 4.320 -0.000 0.000 0.303 82 A C -0.345 177.239 177.584 -0.000 0.000 1.195 82 A CA -0.811 51.226 52.037 -0.000 0.000 0.651 82 A CB 0.911 19.912 19.000 -0.000 0.000 1.323 82 A HN 0.841 8.991 8.150 -0.000 0.000 0.479 83 T N 0.000 114.554 114.554 -0.000 0.000 3.816 83 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 83 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 83 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 83 T HN 0.000 8.240 8.240 -0.000 0.000 0.658