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 1j8z_1_A DATA FIRST_RESID 2 DATA SEQUENCE IWGXSGKLIC TTA 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 2 I HA 0.000 4.105 4.170 -0.108 0.000 0.288 2 I C 0.000 175.776 176.117 -0.568 0.000 1.063 2 I CA 0.000 61.134 61.300 -0.277 0.000 1.566 2 I CB 0.000 37.837 38.000 -0.272 0.000 1.214 3 W N 4.144 125.444 121.300 -0.000 0.000 3.167 3 W HA 0.291 4.951 4.660 -0.000 0.000 0.324 3 W C -0.021 176.498 176.519 -0.000 0.000 1.230 3 W CA -0.435 56.910 57.345 -0.000 0.000 1.184 3 W CB 1.301 30.761 29.460 -0.000 0.000 1.414 3 W HN -0.100 8.123 8.180 0.073 0.000 0.551 7 G N 4.300 113.052 108.800 -0.080 0.000 4.172 7 G HA2 -0.188 3.713 3.960 -0.097 0.000 0.204 7 G HA3 -0.188 3.662 3.960 -0.183 0.000 0.204 7 G C -0.293 174.562 174.900 -0.074 0.000 1.256 7 G CA 0.199 45.232 45.100 -0.112 0.000 0.886 7 G HN -0.119 8.141 8.290 -0.049 0.000 0.344 8 K N 0.161 120.534 120.400 -0.045 0.000 1.991 8 K HA 0.048 4.380 4.320 0.020 0.000 0.208 8 K C -0.509 176.104 176.600 0.021 0.000 1.038 8 K CA 0.846 57.145 56.287 0.021 0.000 0.943 8 K CB 0.407 32.969 32.500 0.103 0.000 0.736 8 K HN -0.143 8.075 8.250 -0.053 0.000 0.440 9 L N -1.415 119.823 121.223 0.024 0.000 2.737 9 L HA 0.209 4.556 4.340 0.011 0.000 0.261 9 L C -2.134 174.746 176.870 0.017 0.000 0.949 9 L CA -0.504 54.348 54.840 0.019 0.000 0.952 9 L CB 2.051 44.126 42.059 0.027 0.000 1.337 9 L HN -0.452 7.799 8.230 0.034 0.000 0.430 10 I N 2.346 122.920 120.570 0.007 0.000 2.880 10 I HA -0.059 4.114 4.170 0.005 0.000 0.296 10 I C 0.393 176.516 176.117 0.011 0.000 1.220 10 I CA -0.912 60.391 61.300 0.005 0.000 1.435 10 I CB -0.202 37.797 38.000 -0.001 0.000 1.339 10 I HN 0.016 8.227 8.210 0.002 0.000 0.583 11 C N 9.969 129.276 119.300 0.012 0.000 2.345 11 C HA 0.074 4.544 4.460 0.016 0.000 0.349 11 C C 0.386 175.381 174.990 0.009 0.000 1.130 11 C CA -0.311 58.715 59.018 0.013 0.000 1.574 11 C CB -2.662 25.088 27.740 0.016 0.000 2.108 11 C HN 0.264 8.499 8.230 0.009 0.000 0.516 12 T N 5.827 120.386 114.554 0.008 0.000 2.750 12 T HA -0.045 4.308 4.350 0.005 0.000 0.286 12 T C -0.356 174.348 174.700 0.006 0.000 0.911 12 T CA 0.759 62.863 62.100 0.006 0.000 1.130 12 T CB -0.528 68.343 68.868 0.006 0.000 0.873 12 T HN 0.142 8.388 8.240 0.010 0.000 0.536 13 T N 3.612 118.169 114.554 0.005 0.000 3.078 13 T HA 0.255 4.609 4.350 0.005 0.000 0.328 13 T C -0.489 174.214 174.700 0.004 0.000 0.987 13 T CA -0.466 61.637 62.100 0.005 0.000 1.049 13 T CB 0.943 69.814 68.868 0.006 0.000 1.011 13 T HN 0.020 8.263 8.240 0.005 0.000 0.463 14 A N 0.000 122.822 122.820 0.003 0.000 0.000 14 A HA 0.000 4.321 4.320 0.002 0.000 0.000 14 A CA 0.000 52.038 52.037 0.003 0.000 0.000 14 A CB 0.000 19.001 19.000 0.002 0.000 0.000 14 A HN 0.000 8.152 8.150 0.004 0.000 0.000