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 1twb_1_C DATA FIRST_RESID 102 DATA SEQUENCE ACNDENYA 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 102 A HA 0.000 nan 4.320 nan 0.000 0.244 102 A C 0.000 177.588 177.584 0.007 0.000 1.274 102 A CA 0.000 52.040 52.037 0.005 0.000 0.836 102 A CB 0.000 19.003 19.000 0.006 0.000 0.831 103 C N 1.580 120.884 119.300 0.007 0.000 2.457 103 C HA 0.045 4.505 4.460 0.000 0.000 0.278 103 C C 1.132 176.130 174.990 0.014 0.000 1.309 103 C CA 1.237 60.260 59.018 0.009 0.000 1.735 103 C CB -1.189 26.555 27.740 0.006 0.000 1.992 103 C HN 0.871 nan 8.230 nan 0.000 0.493 104 N N 1.538 120.247 118.700 0.016 0.000 2.524 104 N HA 0.147 4.887 4.740 0.000 0.000 0.283 104 N C -1.008 174.522 175.510 0.033 0.000 1.142 104 N CA -0.060 53.006 53.050 0.027 0.000 0.984 104 N CB 0.181 38.684 38.487 0.026 0.000 1.155 104 N HN 0.278 nan 8.380 nan 0.000 0.467 105 D N 0.845 121.271 120.400 0.044 0.000 2.478 105 D HA -0.050 4.590 4.640 0.000 0.000 0.234 105 D C 1.038 177.366 176.300 0.047 0.000 1.154 105 D CA 0.243 54.268 54.000 0.042 0.000 0.874 105 D CB 0.708 41.536 40.800 0.046 0.000 1.198 105 D HN 0.547 nan 8.370 nan 0.000 0.455 106 E N 0.423 120.644 120.200 0.035 0.000 2.204 106 E HA -0.110 4.240 4.350 0.000 0.000 0.195 106 E C -0.014 176.614 176.600 0.047 0.000 0.990 106 E CA 0.763 57.183 56.400 0.034 0.000 0.821 106 E CB 0.152 29.866 29.700 0.023 0.000 0.750 106 E HN 0.336 nan 8.360 nan 0.000 0.477 107 N N -0.353 118.378 118.700 0.052 0.000 2.399 107 N HA 0.030 4.770 4.740 0.000 0.000 0.280 107 N C -0.337 175.229 175.510 0.094 0.000 1.008 107 N CA -0.162 52.925 53.050 0.062 0.000 0.894 107 N CB 1.418 39.920 38.487 0.027 0.000 1.273 107 N HN 0.036 nan 8.380 nan 0.000 0.486 108 Y N 3.015 123.315 120.300 -0.000 0.000 2.176 108 Y HA 0.205 4.755 4.550 -0.000 0.000 0.291 108 Y C 1.022 176.922 175.900 -0.000 0.000 1.122 108 Y CA 0.794 58.894 58.100 -0.000 0.000 1.128 108 Y CB -0.055 38.405 38.460 -0.000 0.000 1.005 108 Y HN 0.580 nan 8.280 nan 0.000 0.509 109 A N 0.000 122.747 122.820 -0.122 0.000 2.254 109 A HA 0.000 4.320 4.320 0.000 0.000 0.244 109 A CA 0.000 51.918 52.037 -0.198 0.000 0.836 109 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486