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 3fma_1_N DATA FIRST_RESID 4 DATA SEQUENCE APPPGL 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 4 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 4 A C 0.000 177.584 177.584 -0.000 0.000 1.274 4 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 4 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 5 P HA 0.418 4.838 4.420 -0.000 0.000 0.265 5 P C -2.284 175.016 177.300 -0.000 0.000 1.187 5 P CA -0.306 62.794 63.100 -0.000 0.000 0.766 5 P CB 0.041 31.741 31.700 -0.000 0.000 0.820 6 P HA 0.161 4.581 4.420 -0.000 0.000 0.271 6 P C -2.469 174.831 177.300 -0.000 0.000 1.216 6 P CA -1.205 61.895 63.100 -0.000 0.000 0.771 6 P CB -0.324 31.376 31.700 -0.000 0.000 0.864 7 P HA 0.050 4.470 4.420 -0.000 0.000 0.268 7 P C 0.896 178.196 177.300 -0.000 0.000 1.204 7 P CA 0.652 63.752 63.100 -0.000 0.000 0.768 7 P CB 0.228 31.928 31.700 -0.000 0.000 0.842 8 G N 1.406 110.206 108.800 -0.000 0.000 2.162 8 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 8 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 8 G C -0.100 174.800 174.900 -0.000 0.000 0.976 8 G CA 0.336 45.436 45.100 -0.000 0.000 0.655 8 G HN 0.516 8.806 8.290 -0.000 0.000 0.533 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502