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 1hoc_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNENMETM 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 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N 1.453 117.153 115.700 -0.000 0.000 2.576 2 S HA 0.180 4.650 4.470 -0.000 0.000 0.272 2 S C 0.671 175.271 174.600 -0.000 0.000 1.352 2 S CA -0.114 58.086 58.200 -0.000 0.000 1.021 2 S CB 0.367 63.567 63.200 -0.000 0.000 0.887 2 S HN 0.805 9.115 8.310 -0.000 0.000 0.542 3 N N 0.540 119.240 118.700 -0.000 0.000 2.482 3 N HA 0.259 4.999 4.740 -0.000 0.000 0.279 3 N C -0.974 174.536 175.510 -0.000 0.000 1.182 3 N CA -0.383 52.667 53.050 -0.000 0.000 0.969 3 N CB 1.042 39.529 38.487 -0.000 0.000 1.201 3 N HN 0.641 9.021 8.380 -0.000 0.000 0.523 4 E N 0.808 121.008 120.200 -0.000 0.000 2.246 4 E HA 0.230 4.580 4.350 -0.000 0.000 0.266 4 E C -1.442 175.158 176.600 -0.000 0.000 0.880 4 E CA -0.555 55.845 56.400 -0.000 0.000 0.762 4 E CB 1.204 30.904 29.700 -0.000 0.000 1.180 4 E HN 0.568 8.928 8.360 -0.000 0.000 0.416 5 N N 4.273 122.973 118.700 -0.000 0.000 2.514 5 N HA 0.125 4.865 4.740 -0.000 0.000 0.277 5 N C 0.576 176.086 175.510 -0.000 0.000 1.126 5 N CA -0.362 52.688 53.050 -0.000 0.000 0.978 5 N CB 0.836 39.323 38.487 -0.000 0.000 1.106 5 N HN 0.351 8.731 8.380 -0.000 0.000 0.461 6 M N 0.793 120.393 119.600 -0.000 0.000 1.925 6 M HA 0.116 4.596 4.480 -0.000 0.000 0.193 6 M C 0.622 176.922 176.300 -0.000 0.000 1.361 6 M CA 0.684 55.983 55.300 -0.000 0.000 1.092 6 M CB -1.377 31.223 32.600 -0.000 0.000 0.920 6 M HN 0.458 8.748 8.290 -0.000 0.000 0.430 7 E N 1.934 122.134 120.200 -0.000 0.000 2.384 7 E HA 0.081 4.431 4.350 -0.000 0.000 0.266 7 E C -0.381 176.219 176.600 -0.000 0.000 1.012 7 E CA -0.024 56.376 56.400 -0.000 0.000 0.901 7 E CB 0.638 30.338 29.700 -0.000 0.000 0.967 7 E HN 0.518 8.878 8.360 -0.000 0.000 0.435 8 T N 1.570 116.124 114.554 -0.000 0.000 2.698 8 T HA 0.210 4.561 4.350 -0.000 0.000 0.295 8 T C 0.996 175.696 174.700 -0.000 0.000 1.007 8 T CA -0.561 61.539 62.100 -0.000 0.000 0.980 8 T CB 0.396 69.264 68.868 -0.000 0.000 1.036 8 T HN 0.499 8.739 8.240 -0.000 0.000 0.526 9 M N 0.000 119.600 119.600 -0.000 0.000 2.572 9 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 9 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 9 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 9 M HN 0.000 8.290 8.290 -0.000 0.000 0.411