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 3m5m_1_C DATA FIRST_RESID 1 DATA SEQUENCE FDEMEEC 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 1 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 1 F C 0.000 175.800 175.800 -0.000 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 1 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 2 D N 2.974 123.194 120.400 -0.300 0.000 2.664 2 D HA 0.719 5.359 4.640 0.001 0.000 0.292 2 D C -1.756 174.351 176.300 -0.322 0.000 1.214 2 D CA -0.607 53.240 54.000 -0.255 0.000 0.932 2 D CB 2.042 42.785 40.800 -0.094 0.000 1.420 2 D HN 0.453 nan 8.370 nan 0.000 0.471 3 E N -1.254 118.825 120.200 -0.201 0.000 2.401 3 E HA 0.426 4.777 4.350 0.001 0.000 0.283 3 E C -1.445 175.095 176.600 -0.099 0.000 1.053 3 E CA -0.748 55.554 56.400 -0.164 0.000 0.842 3 E CB 0.840 30.418 29.700 -0.203 0.000 1.222 3 E HN 0.442 nan 8.360 nan 0.000 0.429 4 M N 1.498 121.054 119.600 -0.073 0.000 2.146 4 M HA 0.352 4.833 4.480 0.001 0.000 0.357 4 M C -1.053 175.220 176.300 -0.045 0.000 1.261 4 M CA 0.367 55.637 55.300 -0.050 0.000 1.106 4 M CB 0.687 33.265 32.600 -0.037 0.000 1.612 4 M HN 0.495 nan 8.290 nan 0.000 0.470 5 E N 3.726 123.903 120.200 -0.038 0.000 2.199 5 E HA 0.249 4.600 4.350 0.001 0.000 0.265 5 E C -1.056 175.530 176.600 -0.024 0.000 0.882 5 E CA -0.649 55.732 56.400 -0.032 0.000 0.759 5 E CB 1.294 30.974 29.700 -0.033 0.000 1.148 5 E HN 0.642 nan 8.360 nan 0.000 0.412 6 E N 1.614 121.802 120.200 -0.020 0.000 2.452 6 E HA 0.017 4.368 4.350 0.001 0.000 0.261 6 E C -0.510 176.082 176.600 -0.014 0.000 0.987 6 E CA 0.177 56.568 56.400 -0.015 0.000 0.926 6 E CB 0.586 30.278 29.700 -0.013 0.000 0.934 6 E HN 0.396 nan 8.360 nan 0.000 0.452 7 C N 0.000 119.293 119.300 -0.012 0.000 2.653 7 C HA 0.000 4.461 4.460 0.001 0.000 0.325 7 C CA 0.000 59.012 59.018 -0.011 0.000 1.963 7 C CB 0.000 27.734 27.740 -0.010 0.000 2.134 7 C HN 0.000 nan 8.230 nan 0.000 0.568