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 1w80_1_P DATA FIRST_RESID 2 DATA SEQUENCE PKGWVTFE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.956 177.300 -0.574 0.000 1.155 2 P CA 0.000 62.595 63.100 -0.842 0.000 0.800 2 P CB 0.000 30.912 31.700 -1.313 0.000 0.726 3 K N 0.649 120.879 120.400 -0.283 0.000 2.283 3 K HA -0.009 4.309 4.320 -0.004 0.000 0.202 3 K C 1.569 178.135 176.600 -0.056 0.000 1.048 3 K CA 1.601 57.805 56.287 -0.138 0.000 0.948 3 K CB -0.264 32.181 32.500 -0.091 0.000 0.742 3 K HN 0.650 nan 8.250 nan 0.000 0.458 4 G N 0.117 108.897 108.800 -0.033 0.000 2.776 4 G HA2 -0.118 3.840 3.960 -0.004 0.000 0.209 4 G HA3 -0.118 3.840 3.960 -0.004 0.000 0.209 4 G C -0.401 174.662 174.900 0.271 0.000 1.145 4 G CA -0.268 44.894 45.100 0.103 0.000 0.791 4 G HN 0.110 nan 8.290 nan 0.000 0.530 5 W N 0.079 121.369 121.300 -0.017 0.000 2.313 5 W HA 0.524 5.183 4.660 -0.002 0.000 0.328 5 W C 0.151 176.625 176.519 -0.076 0.000 1.197 5 W CA -1.951 55.383 57.345 -0.019 0.000 1.235 5 W CB 0.474 29.943 29.460 0.015 0.000 1.158 5 W HN -0.279 nan 8.180 nan 0.000 0.578 6 V N 3.158 123.128 119.914 0.093 0.000 2.788 6 V HA 0.129 4.246 4.120 -0.004 0.000 0.307 6 V C 0.755 176.623 176.094 -0.377 0.000 1.069 6 V CA 0.323 62.531 62.300 -0.154 0.000 1.173 6 V CB -0.277 31.438 31.823 -0.180 0.000 0.925 6 V HN 0.618 nan 8.190 nan 0.000 0.492 7 T N 0.929 115.138 114.554 -0.574 0.000 2.926 7 T HA 0.719 5.066 4.350 -0.004 0.000 0.289 7 T C -0.500 173.614 174.700 -0.976 0.000 1.054 7 T CA -0.492 61.242 62.100 -0.610 0.000 1.015 7 T CB 1.667 70.430 68.868 -0.174 0.000 1.167 7 T HN 0.239 nan 8.240 nan 0.000 0.526 8 F N -0.325 119.656 119.950 0.052 0.000 2.815 8 F HA 0.357 4.883 4.527 -0.002 0.000 0.335 8 F C 0.867 176.684 175.800 0.028 0.000 1.179 8 F CA -0.958 57.063 58.000 0.035 0.000 1.204 8 F CB 0.205 39.224 39.000 0.031 0.000 1.050 8 F HN 0.512 nan 8.300 nan 0.000 0.510 9 E N 0.000 120.242 120.200 0.069 0.000 2.725 9 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 9 E CA 0.000 56.437 56.400 0.061 0.000 0.976 9 E CB 0.000 29.717 29.700 0.028 0.000 0.812 9 E HN 0.000 nan 8.360 nan 0.000 0.440