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 1qsu_1_C DATA FIRST_RESID 61 DATA SEQUENCE PXGPXGPXGP XGEKGPXGPX GPXGPXGP 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 61 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 61 P C 0.000 177.300 177.300 -0.000 0.000 1.155 61 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 61 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 73 E N -0.466 119.734 120.200 -0.000 0.000 2.390 73 E HA 0.647 4.997 4.350 -0.000 0.000 0.261 73 E C 0.699 177.299 176.600 -0.000 0.000 1.076 73 E CA 0.374 56.774 56.400 -0.000 0.000 0.905 73 E CB -0.008 29.692 29.700 -0.000 0.000 0.984 73 E HN 1.744 10.104 8.360 -0.000 0.000 0.427 74 K N 0.768 121.168 120.400 -0.000 0.000 2.485 74 K HA 0.483 4.803 4.320 -0.000 0.000 0.277 74 K C 0.961 177.561 176.600 -0.000 0.000 0.990 74 K CA 0.147 56.434 56.287 -0.000 0.000 0.994 74 K CB 0.099 32.599 32.500 -0.000 0.000 0.906 74 K HN 1.317 9.567 8.250 -0.000 0.000 0.488 75 G N 2.254 111.054 108.800 -0.000 0.000 2.712 75 G HA2 0.439 4.399 3.960 -0.000 0.000 0.258 75 G HA3 0.439 4.399 3.960 -0.000 0.000 0.258 75 G C -1.057 173.843 174.900 -0.000 0.000 1.241 75 G CA -0.214 44.886 45.100 -0.000 0.000 0.923 75 G HN 0.835 9.125 8.290 -0.000 0.000 0.548 88 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 88 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 88 P CB 0.000 31.700 31.700 -0.000 0.000 0.726