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 1jcp_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 3.794 4.170 -0.626 0.000 0.288 2 I C 0.000 175.736 176.117 -0.635 0.000 1.063 2 I CA 0.000 60.933 61.300 -0.612 0.000 1.566 2 I CB 0.000 37.835 38.000 -0.275 0.000 1.214 3 W N 5.067 126.367 121.300 -0.000 0.000 2.587 3 W HA 0.243 4.903 4.660 -0.000 0.000 0.324 3 W C 0.407 176.926 176.519 -0.000 0.000 1.008 3 W CA -1.080 56.265 57.345 -0.000 0.000 1.265 3 W CB 0.066 29.526 29.460 -0.000 0.000 1.328 3 W HN 0.272 8.331 8.180 -0.202 0.000 0.432 4 G N 5.251 114.151 108.800 0.166 0.000 2.956 4 G HA2 -0.311 3.701 3.960 0.087 0.000 0.263 4 G HA3 -0.311 3.711 3.960 0.103 0.000 0.263 4 G C -1.271 173.659 174.900 0.051 0.000 1.090 4 G CA -0.084 45.075 45.100 0.099 0.000 1.185 4 G HN 0.234 8.627 8.290 0.171 0.000 0.566 5 E N 0.571 120.791 120.200 0.033 0.000 2.621 5 E HA 0.115 4.471 4.350 0.011 0.000 0.263 5 E C -1.349 175.257 176.600 0.011 0.000 1.033 5 E CA -0.248 56.158 56.400 0.011 0.000 0.778 5 E CB 0.757 30.451 29.700 -0.011 0.000 1.426 5 E HN -0.160 8.224 8.360 0.042 0.000 0.394 6 S N 6.139 121.847 115.700 0.013 0.000 2.511 6 S HA 0.232 4.706 4.470 0.008 0.000 0.233 6 S C 0.981 175.587 174.600 0.009 0.000 1.104 6 S CA -0.034 58.173 58.200 0.011 0.000 1.129 6 S CB 0.029 63.239 63.200 0.016 0.000 1.159 6 S HN 0.224 8.544 8.310 0.015 0.000 0.451 7 G N 6.877 115.681 108.800 0.005 0.000 4.391 7 G HA2 -0.309 3.653 3.960 0.003 0.000 0.210 7 G HA3 -0.309 3.655 3.960 0.006 0.000 0.210 7 G C -0.571 174.331 174.900 0.003 0.000 1.547 7 G CA -0.107 44.995 45.100 0.004 0.000 1.103 7 G HN 0.356 8.648 8.290 0.004 0.000 0.637 8 K N 3.758 124.161 120.400 0.005 0.000 2.368 8 K HA -0.015 4.307 4.320 0.003 0.000 0.282 8 K C 0.145 176.746 176.600 0.001 0.000 1.035 8 K CA -0.437 55.852 56.287 0.004 0.000 0.973 8 K CB 0.493 32.997 32.500 0.007 0.000 0.957 8 K HN -0.097 8.158 8.250 0.007 0.000 0.474 9 L N 7.411 128.634 121.223 -0.001 0.000 2.404 9 L HA 0.121 4.457 4.340 -0.007 0.000 0.277 9 L C -0.795 176.072 176.870 -0.005 0.000 1.184 9 L CA -0.004 54.834 54.840 -0.005 0.000 1.013 9 L CB -0.621 41.434 42.059 -0.005 0.000 1.318 9 L HN 0.300 8.530 8.230 -0.000 0.000 0.435 13 T N 4.722 119.212 114.554 -0.106 0.000 2.991 13 T HA 0.235 4.552 4.350 -0.056 0.000 0.303 13 T C -1.268 173.275 174.700 -0.263 0.000 1.015 13 T CA 0.414 62.435 62.100 -0.131 0.000 1.007 13 T CB 1.861 70.663 68.868 -0.109 0.000 1.034 13 T HN -0.293 7.866 8.240 -0.135 0.000 0.446 14 A N 0.000 122.709 122.820 -0.185 0.000 0.000 14 A HA 0.000 4.160 4.320 -0.266 0.000 0.000 14 A CA 0.000 51.918 52.037 -0.198 0.000 0.000 14 A CB 0.000 18.959 19.000 -0.068 0.000 0.000 14 A HN 0.000 8.105 8.150 -0.074 0.000 0.000