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 1nb3_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 0.074 4.494 4.420 -0.000 0.000 0.266 77 P C -0.624 176.676 177.300 -0.000 0.000 1.215 77 P CA -0.151 62.949 63.100 -0.000 0.000 0.763 77 P CB 0.579 32.279 31.700 -0.000 0.000 0.806 78 Q N 2.556 122.356 119.800 -0.000 0.000 3.042 78 Q HA -0.159 4.181 4.340 -0.000 0.000 0.358 78 Q C 0.028 176.028 176.000 -0.000 0.000 1.064 78 Q CA 0.890 56.693 55.803 -0.000 0.000 1.188 78 Q CB -0.488 28.250 28.738 -0.000 0.000 0.967 78 Q HN 0.489 8.759 8.270 -0.000 0.000 0.414 79 N N 2.096 120.796 118.700 -0.000 0.000 2.817 79 N HA 0.209 4.949 4.740 -0.000 0.000 0.234 79 N C 0.034 175.544 175.510 -0.000 0.000 1.066 79 N CA -0.339 52.711 53.050 -0.000 0.000 0.926 79 N CB 0.246 38.733 38.487 -0.000 0.000 1.176 79 N HN 0.695 9.075 8.380 -0.000 0.000 0.506 80 C N 1.140 120.440 119.300 -0.000 0.000 4.543 80 C HA 0.363 4.823 4.460 -0.000 0.000 0.546 80 C C 0.126 175.116 174.990 -0.000 0.000 1.292 80 C CA -0.208 58.810 59.018 -0.000 0.000 2.519 80 C CB -0.314 27.425 27.740 -0.000 0.000 3.583 80 C HN 0.464 8.694 8.230 -0.000 0.000 0.489 81 S N 1.637 117.337 115.700 -0.000 0.000 2.577 81 S HA 0.795 5.265 4.470 -0.000 0.000 0.294 81 S C -0.422 174.178 174.600 -0.000 0.000 1.161 81 S CA 0.762 58.962 58.200 -0.000 0.000 1.143 81 S CB 0.195 63.395 63.200 -0.000 0.000 0.991 81 S HN 1.843 10.153 8.310 -0.000 0.000 0.475 82 A N 2.982 125.802 122.820 -0.000 0.000 2.549 82 A HA 0.531 4.851 4.320 -0.000 0.000 0.297 82 A C 0.156 177.740 177.584 -0.000 0.000 0.983 82 A CA -0.496 51.541 52.037 -0.000 0.000 0.654 82 A CB -0.502 18.498 19.000 -0.000 0.000 1.319 82 A HN 1.089 9.239 8.150 -0.000 0.000 0.428 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