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 3ln4_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEMYXXXXXX XXPSPL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 E N 1.255 121.475 120.200 0.033 0.000 2.392 2 E HA 0.250 4.600 4.350 -0.000 0.000 0.256 2 E C 0.082 176.714 176.600 0.054 0.000 1.145 2 E CA -0.369 56.051 56.400 0.034 0.000 0.929 2 E CB 0.775 30.490 29.700 0.025 0.000 0.998 2 E HN 0.705 nan 8.360 nan 0.000 0.442 3 M N 2.471 122.099 119.600 0.047 0.000 2.217 3 M HA 0.059 4.539 4.480 -0.000 0.000 0.354 3 M C -0.486 175.872 176.300 0.096 0.000 1.225 3 M CA -0.010 55.332 55.300 0.069 0.000 1.137 3 M CB 0.383 33.009 32.600 0.044 0.000 1.576 3 M HN 0.508 nan 8.290 nan 0.000 0.461 14 S N 1.466 117.152 115.700 -0.022 0.000 2.406 14 S HA 0.543 5.013 4.470 -0.000 0.000 0.224 14 S C -2.148 172.443 174.600 -0.015 0.000 1.426 14 S CA -0.788 57.404 58.200 -0.013 0.000 1.179 14 S CB 0.078 63.274 63.200 -0.007 0.000 1.042 14 S HN 0.334 nan 8.310 nan 0.000 0.479 15 P HA 0.324 nan 4.420 nan 0.000 0.272 15 P C -0.118 177.177 177.300 -0.009 0.000 1.240 15 P CA -0.698 62.394 63.100 -0.013 0.000 0.791 15 P CB 0.415 32.108 31.700 -0.012 0.000 0.978 16 L N 0.000 121.218 121.223 -0.009 0.000 2.949 16 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 16 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 16 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 16 L HN 0.000 nan 8.230 nan 0.000 0.502