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 1xrp_1_Q DATA FIRST_RESID 401 DATA SEQUENCE PLGG 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 401 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 401 P C 0.000 177.300 177.300 -0.000 0.000 1.155 401 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 401 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 402 L N -2.641 118.582 121.223 -0.000 0.000 2.225 402 L HA 0.465 4.805 4.340 -0.000 0.000 0.274 402 L C 0.329 177.199 176.870 -0.000 0.000 0.571 402 L CA 0.188 55.028 54.840 -0.000 0.000 1.210 402 L CB 0.264 42.323 42.059 -0.000 0.000 1.661 402 L HN 0.401 8.631 8.230 -0.000 0.000 0.348 403 G N -0.500 108.300 108.800 -0.000 0.000 2.516 403 G HA2 0.261 4.221 3.960 -0.000 0.000 0.220 403 G HA3 0.261 4.221 3.960 -0.000 0.000 0.220 403 G C -0.298 174.602 174.900 -0.000 0.000 1.165 403 G CA 0.058 45.158 45.100 -0.000 0.000 1.013 403 G HN 1.427 9.717 8.290 -0.000 0.000 0.590 404 G N 0.000 108.800 108.800 -0.000 0.000 5.446 404 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 404 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 404 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 404 G HN 0.000 8.290 8.290 -0.000 0.000 0.925