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_L 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 0.517 4.937 4.420 -0.000 0.000 0.269 5 P C -2.633 174.667 177.300 -0.000 0.000 1.215 5 P CA -0.502 62.597 63.100 -0.000 0.000 0.780 5 P CB -0.416 31.284 31.700 -0.000 0.000 0.898 6 P HA 0.236 4.656 4.420 -0.000 0.000 0.275 6 P C -2.381 174.919 177.300 -0.000 0.000 1.228 6 P CA -1.251 61.849 63.100 -0.000 0.000 0.786 6 P CB -0.793 30.907 31.700 -0.000 0.000 0.927 7 P HA 0.047 4.467 4.420 -0.000 0.000 0.266 7 P C 0.892 178.192 177.300 -0.000 0.000 1.195 7 P CA 0.711 63.811 63.100 -0.000 0.000 0.768 7 P CB 0.224 31.924 31.700 -0.000 0.000 0.838 8 G N 1.746 110.546 108.800 -0.000 0.000 2.184 8 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.264 8 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.264 8 G C -0.225 174.675 174.900 -0.000 0.000 0.975 8 G CA 0.045 45.145 45.100 -0.000 0.000 0.642 8 G HN 0.511 8.801 8.290 -0.000 0.000 0.536 9 L N 0.626 121.849 121.223 -0.000 0.000 2.372 9 L HA 0.801 5.141 4.340 -0.000 0.000 0.274 9 L C -0.041 176.829 176.870 -0.000 0.000 0.988 9 L CA -0.645 54.195 54.840 -0.000 0.000 0.833 9 L CB 2.095 44.154 42.059 -0.000 0.000 1.236 9 L HN 0.109 8.339 8.230 -0.000 0.000 0.410 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