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 1lvm_1_C DATA FIRST_RESID 302 DATA SEQUENCE ENLYFQ 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 302 E HA 0.000 nan 4.350 nan 0.000 0.291 302 E C 0.000 176.584 176.600 -0.026 0.000 1.382 302 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 302 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 303 N N 0.707 119.396 118.700 -0.019 0.000 2.492 303 N HA 0.328 5.068 4.740 0.000 0.000 0.260 303 N C -0.546 174.947 175.510 -0.029 0.000 1.215 303 N CA 0.294 53.328 53.050 -0.026 0.000 0.923 303 N CB 0.360 38.841 38.487 -0.011 0.000 1.092 303 N HN 0.352 nan 8.380 nan 0.000 0.448 304 L N 1.354 122.533 121.223 -0.074 0.000 2.283 304 L HA 0.575 4.915 4.340 0.000 0.000 0.259 304 L C -0.863 175.944 176.870 -0.106 0.000 1.027 304 L CA -1.252 53.525 54.840 -0.106 0.000 0.828 304 L CB 1.450 43.387 42.059 -0.204 0.000 1.380 304 L HN 0.528 nan 8.230 nan 0.000 0.425 305 Y N -1.114 119.064 120.300 -0.204 0.000 2.457 305 Y HA 0.624 5.174 4.550 0.000 0.000 0.343 305 Y C -1.138 174.662 175.900 -0.166 0.000 0.994 305 Y CA -1.446 56.536 58.100 -0.197 0.000 1.031 305 Y CB 0.866 39.283 38.460 -0.072 0.000 1.246 305 Y HN 0.199 nan 8.280 nan 0.000 0.449 306 F N 3.284 123.239 119.950 0.008 0.000 2.538 306 F HA 0.214 4.741 4.527 0.000 0.000 0.371 306 F C 0.874 176.642 175.800 -0.053 0.000 1.087 306 F CA 0.245 58.198 58.000 -0.077 0.000 1.250 306 F CB 0.674 39.678 39.000 0.006 0.000 1.110 306 F HN 0.699 nan 8.300 nan 0.000 0.570 307 Q N 0.000 119.808 119.800 0.013 0.000 2.315 307 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 307 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 307 Q CB 0.000 28.665 28.738 -0.121 0.000 1.108 307 Q HN 0.000 nan 8.270 nan 0.000 0.481