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_D 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 0.000 176.565 176.600 -0.058 0.000 1.382 302 E CA 0.000 56.385 56.400 -0.024 0.000 0.976 302 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 303 N N 1.042 119.703 118.700 -0.064 0.000 2.492 303 N HA 0.315 5.055 4.740 -0.000 0.000 0.260 303 N C -0.513 174.859 175.510 -0.230 0.000 1.215 303 N CA 0.245 53.191 53.050 -0.174 0.000 0.923 303 N CB 0.389 38.785 38.487 -0.152 0.000 1.092 303 N HN 0.358 nan 8.380 nan 0.000 0.448 304 L N 1.603 122.554 121.223 -0.454 0.000 2.301 304 L HA 0.547 4.887 4.340 -0.000 0.000 0.264 304 L C -1.009 175.330 176.870 -0.885 0.000 1.016 304 L CA -0.947 53.638 54.840 -0.425 0.000 0.821 304 L CB 1.133 43.013 42.059 -0.299 0.000 1.346 304 L HN 0.402 nan 8.230 nan 0.000 0.429 305 Y N -0.431 119.738 120.300 -0.219 0.000 2.442 305 Y HA 0.438 4.988 4.550 0.000 0.000 0.344 305 Y C -0.465 175.337 175.900 -0.162 0.000 0.976 305 Y CA -0.791 57.186 58.100 -0.205 0.000 1.040 305 Y CB 1.499 39.910 38.460 -0.082 0.000 1.228 305 Y HN 0.169 nan 8.280 nan 0.000 0.451 306 F N 2.463 122.470 119.950 0.095 0.000 2.504 306 F HA 0.183 4.710 4.527 -0.000 0.000 0.369 306 F C 0.877 176.722 175.800 0.076 0.000 1.082 306 F CA -0.216 57.820 58.000 0.059 0.000 1.216 306 F CB 0.390 39.409 39.000 0.031 0.000 1.108 306 F HN 0.475 nan 8.300 nan 0.000 0.554 307 Q N 0.000 119.956 119.800 0.260 0.000 2.315 307 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 307 Q CA 0.000 55.896 55.803 0.155 0.000 1.022 307 Q CB 0.000 28.806 28.738 0.114 0.000 1.108 307 Q HN 0.000 nan 8.270 nan 0.000 0.481