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 1jdk_1_A DATA FIRST_RESID 2 DATA SEQUENCE IWGESGKLIX 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 4.190 4.170 0.034 0.000 0.288 2 I C 0.000 175.975 176.117 -0.237 0.000 1.063 2 I CA 0.000 61.215 61.300 -0.141 0.000 1.566 2 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 3 W N 8.010 129.310 121.300 -0.000 0.000 2.085 3 W HA 0.101 4.761 4.660 -0.000 0.000 0.392 3 W C -0.837 175.682 176.519 -0.000 0.000 0.862 3 W CA -0.001 57.344 57.345 -0.000 0.000 1.542 3 W CB -0.748 28.712 29.460 -0.000 0.000 1.672 3 W HN 0.506 9.028 8.180 0.570 0.000 0.309 4 G N 2.105 110.955 108.800 0.085 0.000 4.099 4 G HA2 -0.158 3.845 3.960 0.071 0.000 0.114 4 G HA3 -0.158 3.842 3.960 0.066 0.000 0.114 4 G C -1.745 173.161 174.900 0.010 0.000 1.603 4 G CA 0.804 45.939 45.100 0.059 0.000 1.010 4 G HN -0.391 7.847 8.290 -0.010 0.045 0.324 5 E N 2.399 122.594 120.200 -0.007 0.000 2.316 5 E HA 0.481 4.814 4.350 -0.028 0.000 0.254 5 E C -1.233 175.341 176.600 -0.044 0.000 0.902 5 E CA -0.546 55.841 56.400 -0.023 0.000 0.801 5 E CB 0.975 30.670 29.700 -0.009 0.000 1.270 5 E HN -0.048 8.314 8.360 0.003 0.000 0.414 6 S N 4.936 120.594 115.700 -0.071 0.000 3.756 6 S HA 0.200 4.630 4.470 -0.067 0.000 0.183 6 S C 0.616 175.170 174.600 -0.077 0.000 1.093 6 S CA -0.364 57.783 58.200 -0.088 0.000 1.303 6 S CB 1.761 64.875 63.200 -0.144 0.000 1.593 6 S HN 0.314 8.582 8.310 -0.070 0.000 0.841 7 G N 3.661 112.406 108.800 -0.092 0.000 5.064 7 G HA2 -0.315 3.600 3.960 -0.075 0.000 0.277 7 G HA3 -0.315 3.612 3.960 -0.056 0.000 0.277 7 G C 0.180 175.042 174.900 -0.063 0.000 1.580 7 G CA 0.572 45.630 45.100 -0.071 0.000 1.109 7 G HN 0.226 8.441 8.290 -0.125 0.000 0.695 8 K N 1.237 121.607 120.400 -0.050 0.000 1.991 8 K HA -0.067 4.230 4.320 -0.039 0.000 0.208 8 K C 0.278 176.851 176.600 -0.046 0.000 1.038 8 K CA 1.533 57.795 56.287 -0.042 0.000 0.943 8 K CB 0.232 32.713 32.500 -0.031 0.000 0.736 8 K HN 0.039 8.260 8.250 -0.047 0.000 0.440 9 L N -3.863 117.333 121.223 -0.044 0.000 2.604 9 L HA 0.083 4.392 4.340 -0.052 0.000 0.150 9 L C -0.985 175.858 176.870 -0.045 0.000 1.292 9 L CA 0.344 55.158 54.840 -0.043 0.000 0.977 9 L CB 1.112 43.154 42.059 -0.029 0.000 1.943 9 L HN -0.190 8.015 8.230 -0.041 0.000 0.508 13 T N 1.530 116.088 114.554 0.005 0.000 3.262 13 T HA 0.261 4.614 4.350 0.006 0.000 0.374 13 T C -0.439 174.262 174.700 0.002 0.000 1.504 13 T CA -0.777 61.326 62.100 0.006 0.000 1.158 13 T CB -0.118 68.757 68.868 0.010 0.000 1.157 13 T HN -0.326 7.917 8.240 0.005 0.000 0.644 14 A N 0.000 122.820 122.820 -0.001 0.000 0.000 14 A HA 0.000 4.396 4.320 -0.004 -0.078 0.000 14 A CA 0.000 52.035 52.037 -0.003 0.000 0.000 14 A CB 0.000 18.997 19.000 -0.005 0.000 0.000 14 A HN 0.000 8.150 8.150 -0.000 0.000 0.000