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 2v8f_1_C DATA FIRST_RESID 1 DATA SEQUENCE IPPPPPLXXX XXIPPPPPLP G 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 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 1 I C 0.000 176.117 176.117 -0.000 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 1 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 2 P HA 0.498 4.918 4.420 -0.000 0.000 0.276 2 P C -2.644 174.656 177.300 -0.000 0.000 1.244 2 P CA -0.728 62.372 63.100 -0.000 0.000 0.801 2 P CB 0.154 31.854 31.700 -0.000 0.000 1.006 3 P HA 0.251 4.671 4.420 -0.000 0.000 0.275 3 P C -2.270 175.030 177.300 -0.000 0.000 1.228 3 P CA -0.919 62.181 63.100 -0.000 0.000 0.786 3 P CB -0.417 31.283 31.700 -0.000 0.000 0.927 4 P HA 0.346 4.766 4.420 -0.000 0.000 0.276 4 P C -2.334 174.966 177.300 -0.000 0.000 1.252 4 P CA -1.353 61.747 63.100 -0.000 0.000 0.802 4 P CB -0.788 30.912 31.700 -0.000 0.000 1.035 5 P HA 0.269 4.689 4.420 -0.000 0.000 0.274 5 P C -2.274 175.026 177.300 -0.000 0.000 1.237 5 P CA -1.202 61.898 63.100 -0.000 0.000 0.793 5 P CB -1.047 30.653 31.700 -0.000 0.000 0.977 6 P HA 0.180 4.600 4.420 -0.000 0.000 0.271 6 P C -0.054 177.246 177.300 -0.000 0.000 1.218 6 P CA -0.068 63.032 63.100 -0.000 0.000 0.780 6 P CB 0.831 32.531 31.700 -0.000 0.000 0.901 14 P HA 0.479 4.899 4.420 -0.000 0.000 0.274 14 P C -2.653 174.647 177.300 -0.000 0.000 1.231 14 P CA -1.162 61.938 63.100 -0.000 0.000 0.790 14 P CB -0.304 31.396 31.700 -0.000 0.000 0.951 15 P HA 0.177 4.597 4.420 -0.000 0.000 0.268 15 P C -2.114 175.186 177.300 -0.000 0.000 1.205 15 P CA -0.642 62.458 63.100 -0.000 0.000 0.771 15 P CB -0.722 30.978 31.700 -0.000 0.000 0.858 16 P HA 0.291 4.711 4.420 -0.000 0.000 0.276 16 P C -2.352 174.948 177.300 -0.000 0.000 1.252 16 P CA -1.283 61.817 63.100 -0.000 0.000 0.802 16 P CB -0.664 31.036 31.700 -0.000 0.000 1.035 17 P HA 0.294 4.714 4.420 -0.000 0.000 0.276 17 P C -2.341 174.959 177.300 -0.000 0.000 1.252 17 P CA -1.284 61.816 63.100 -0.000 0.000 0.802 17 P CB -0.959 30.741 31.700 -0.000 0.000 1.035 18 P HA 0.196 4.616 4.420 -0.000 0.000 0.271 18 P C -0.070 177.230 177.300 -0.000 0.000 1.218 18 P CA -0.030 63.070 63.100 -0.000 0.000 0.780 18 P CB 0.678 32.379 31.700 -0.000 0.000 0.901 19 L N 3.100 124.323 121.223 -0.000 0.000 2.468 19 L HA 0.347 4.687 4.340 -0.000 0.000 0.254 19 L C -1.549 175.321 176.870 -0.000 0.000 1.171 19 L CA -1.909 52.931 54.840 -0.000 0.000 0.809 19 L CB -0.392 41.667 42.059 -0.000 0.000 1.155 19 L HN 0.328 8.558 8.230 -0.000 0.000 0.473 20 P HA 0.322 4.742 4.420 -0.000 0.000 0.269 20 P C -0.181 177.119 177.300 -0.000 0.000 1.215 20 P CA 0.236 63.336 63.100 -0.000 0.000 0.780 20 P CB 0.497 32.197 31.700 -0.000 0.000 0.898 21 G N 0.000 108.800 108.800 -0.000 0.000 5.446 21 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 21 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 21 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 21 G HN 0.000 8.290 8.290 -0.000 0.000 0.925