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 1d3t_1_H DATA FIRST_RESID 300 DATA SEQUENCE GDFEEIPEEX LQ 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 300 G HA2 0.000 nan 3.960 nan 0.000 0.244 300 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 300 G C 0.000 174.854 174.900 -0.077 0.000 0.946 300 G CA 0.000 45.064 45.100 -0.059 0.000 0.502 301 D N 0.149 120.531 120.400 -0.030 0.000 2.388 301 D HA 0.610 5.250 4.640 -0.001 0.000 0.254 301 D C -0.350 175.935 176.300 -0.025 0.000 1.111 301 D CA -0.549 53.485 54.000 0.056 0.000 0.993 301 D CB 0.827 41.693 40.800 0.110 0.000 1.118 301 D HN 0.093 nan 8.370 nan 0.000 0.502 302 F N -0.430 119.520 119.950 -0.000 0.000 2.373 302 F HA 0.223 4.750 4.527 -0.000 0.000 0.302 302 F C 1.392 177.192 175.800 -0.000 0.000 1.247 302 F CA -0.465 57.535 58.000 -0.000 0.000 1.169 302 F CB 0.293 39.293 39.000 -0.000 0.000 1.309 302 F HN 0.401 nan 8.300 nan 0.000 0.537 303 E N 0.208 120.523 120.200 0.192 0.000 2.212 303 E HA 0.274 4.624 4.350 -0.001 0.000 0.270 303 E C -1.237 175.427 176.600 0.106 0.000 0.956 303 E CA -0.825 55.636 56.400 0.103 0.000 0.825 303 E CB 0.957 30.691 29.700 0.056 0.000 1.167 303 E HN 0.605 nan 8.360 nan 0.000 0.400 304 E N 3.148 123.388 120.200 0.066 0.000 2.465 304 E HA 0.107 4.456 4.350 -0.001 0.000 0.260 304 E C 0.137 176.763 176.600 0.043 0.000 0.980 304 E CA 0.176 56.604 56.400 0.047 0.000 0.927 304 E CB 0.073 29.792 29.700 0.032 0.000 0.934 304 E HN 0.442 nan 8.360 nan 0.000 0.459 305 I N -1.166 119.424 120.570 0.034 0.000 2.562 305 I HA 0.509 4.678 4.170 -0.001 0.000 0.301 305 I C -2.340 173.787 176.117 0.016 0.000 1.003 305 I CA -3.298 58.018 61.300 0.027 0.000 1.127 305 I CB 1.025 39.040 38.000 0.024 0.000 1.304 305 I HN 0.230 nan 8.210 nan 0.000 0.446 306 P HA -0.057 nan 4.420 nan 0.000 0.263 306 P C 0.239 177.542 177.300 0.005 0.000 1.168 306 P CA 0.312 63.417 63.100 0.009 0.000 0.759 306 P CB 0.543 32.248 31.700 0.008 0.000 0.782 307 E N 2.242 122.444 120.200 0.004 0.000 2.268 307 E HA -0.140 4.210 4.350 -0.001 0.000 0.195 307 E C 0.509 177.109 176.600 -0.000 0.000 0.995 307 E CA 0.693 57.093 56.400 0.001 0.000 0.836 307 E CB -0.196 29.505 29.700 0.002 0.000 0.763 307 E HN 0.430 nan 8.360 nan 0.000 0.491 311 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 311 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 311 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 311 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 311 Q HN 0.000 nan 8.270 nan 0.000 0.481