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_M DATA FIRST_RESID 3 DATA SEQUENCE IAPPPGL 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 3 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 3 I C 0.000 176.117 176.117 -0.000 0.000 1.063 3 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 3 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 4 A N 7.196 130.016 122.820 -0.000 0.000 2.440 4 A HA 0.679 4.999 4.320 -0.000 0.000 0.251 4 A C -1.956 175.628 177.584 -0.000 0.000 1.089 4 A CA -0.791 51.246 52.037 -0.000 0.000 0.779 4 A CB -0.433 18.567 19.000 -0.000 0.000 1.022 4 A HN 0.494 8.644 8.150 -0.000 0.000 0.492 5 P HA 0.227 4.647 4.420 -0.000 0.000 0.267 5 P C -2.484 174.816 177.300 -0.000 0.000 1.200 5 P CA -0.636 62.464 63.100 -0.000 0.000 0.772 5 P CB -0.421 31.279 31.700 -0.000 0.000 0.855 6 P HA 0.234 4.654 4.420 -0.000 0.000 0.275 6 P C -2.368 174.932 177.300 -0.000 0.000 1.228 6 P CA -1.365 61.734 63.100 -0.000 0.000 0.786 6 P CB -0.753 30.947 31.700 -0.000 0.000 0.927 7 P HA 0.059 4.479 4.420 -0.000 0.000 0.269 7 P C 0.861 178.161 177.300 -0.000 0.000 1.209 7 P CA 0.564 63.664 63.100 -0.000 0.000 0.776 7 P CB 0.119 31.819 31.700 -0.000 0.000 0.876 8 G N 0.851 109.651 108.800 -0.000 0.000 2.166 8 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 8 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 8 G C -0.070 174.830 174.900 -0.000 0.000 0.986 8 G CA 0.387 45.487 45.100 -0.000 0.000 0.683 8 G HN 0.490 8.780 8.290 -0.000 0.000 0.527 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