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_P DATA FIRST_RESID 4 DATA SEQUENCE APPPGLS 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 0.488 4.908 4.420 -0.000 0.000 0.267 5 P C -2.585 174.715 177.300 -0.000 0.000 1.200 5 P CA -0.386 62.714 63.100 -0.000 0.000 0.772 5 P CB -0.301 31.399 31.700 -0.000 0.000 0.855 6 P HA 0.245 4.665 4.420 -0.000 0.000 0.275 6 P C -2.380 174.920 177.300 -0.000 0.000 1.228 6 P CA -1.301 61.799 63.100 -0.000 0.000 0.786 6 P CB -0.698 31.002 31.700 -0.000 0.000 0.927 7 P HA 0.070 4.490 4.420 -0.000 0.000 0.264 7 P C 0.788 178.088 177.300 -0.000 0.000 1.193 7 P CA 0.600 63.700 63.100 -0.000 0.000 0.763 7 P CB 0.259 31.959 31.700 -0.000 0.000 0.810 8 G N 2.440 111.240 108.800 -0.000 0.000 2.148 8 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 8 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 8 G C 0.133 175.033 174.900 -0.000 0.000 0.981 8 G CA 0.048 45.148 45.100 -0.000 0.000 0.670 8 G HN 0.527 8.817 8.290 -0.000 0.000 0.528 9 L N 1.622 122.845 121.223 -0.000 0.000 2.999 9 L HA 0.347 4.687 4.340 -0.000 0.000 0.263 9 L C 1.062 177.932 176.870 -0.000 0.000 1.320 9 L CA -0.548 54.292 54.840 -0.000 0.000 0.913 9 L CB 0.577 42.636 42.059 -0.000 0.000 1.296 9 L HN 0.133 8.363 8.230 -0.000 0.000 0.546 10 S N 0.000 115.700 115.700 -0.000 0.000 2.498 10 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 10 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 10 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 10 S HN 0.000 8.310 8.310 -0.000 0.000 0.517