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_O 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 0.523 4.943 4.420 -0.000 0.000 0.269 5 P C -2.653 174.647 177.300 -0.000 0.000 1.209 5 P CA -0.536 62.564 63.100 -0.000 0.000 0.776 5 P CB -0.391 31.309 31.700 -0.000 0.000 0.876 6 P HA 0.205 4.625 4.420 -0.000 0.000 0.271 6 P C -2.325 174.975 177.300 -0.000 0.000 1.216 6 P CA -1.096 62.004 63.100 -0.000 0.000 0.771 6 P CB -0.737 30.963 31.700 -0.000 0.000 0.864 7 P HA 0.022 4.442 4.420 -0.000 0.000 0.265 7 P C 0.870 178.170 177.300 -0.000 0.000 1.193 7 P CA 0.732 63.832 63.100 -0.000 0.000 0.765 7 P CB 0.238 31.938 31.700 -0.000 0.000 0.823 8 G N 2.437 111.237 108.800 -0.000 0.000 2.155 8 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 8 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 8 G C 0.234 175.134 174.900 -0.000 0.000 0.983 8 G CA 0.073 45.173 45.100 -0.000 0.000 0.676 8 G HN 0.527 8.817 8.290 -0.000 0.000 0.528 9 L N 0.978 122.201 121.223 -0.000 0.000 3.108 9 L HA 0.535 4.875 4.340 -0.000 0.000 0.251 9 L C 0.534 177.404 176.870 -0.000 0.000 1.315 9 L CA -0.078 54.762 54.840 -0.000 0.000 1.048 9 L CB 0.476 42.535 42.059 -0.000 0.000 1.432 9 L HN 0.181 8.411 8.230 -0.000 0.000 0.543 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