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 1n09_4_A DATA FIRST_RESID 2 DATA SEQUENCE cTWEGNKLTc 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 c HA 0.000 4.508 4.570 -0.103 0.000 0.325 2 c C 0.000 174.039 174.090 -0.085 0.000 1.270 2 c CA 0.000 56.273 56.329 -0.094 0.000 1.963 2 c CB 0.000 42.434 42.510 -0.128 0.000 2.134 3 T N 2.043 116.519 114.554 -0.129 0.000 2.933 3 T HA 0.276 4.641 4.350 0.024 0.000 0.305 3 T C -2.222 172.403 174.700 -0.126 0.000 1.092 3 T CA -0.594 61.473 62.100 -0.055 0.000 1.008 3 T CB 2.709 71.573 68.868 -0.006 0.000 1.102 3 T HN 0.907 8.933 8.240 -0.173 0.110 0.469 4 W N 3.824 125.124 121.300 -0.000 0.000 2.316 4 W HA 0.268 5.078 4.660 -0.000 -0.150 0.311 4 W C 0.326 176.845 176.519 -0.000 0.000 1.217 4 W CA 0.053 57.398 57.345 -0.000 0.000 1.199 4 W CB 1.294 30.754 29.460 -0.000 0.000 1.202 4 W HN 0.477 8.834 8.180 0.295 0.000 0.528 5 E N 5.554 125.905 120.200 0.252 0.000 2.751 5 E HA 0.193 4.616 4.350 0.121 0.000 0.219 5 E C 0.725 177.423 176.600 0.164 0.000 1.060 5 E CA -2.120 54.367 56.400 0.146 0.000 0.893 5 E CB -0.868 28.872 29.700 0.067 0.000 1.300 5 E HN 0.873 9.281 8.360 0.266 0.111 0.433 6 G N 7.276 116.170 108.800 0.157 0.000 4.328 6 G HA2 -0.478 3.526 3.960 0.072 0.000 0.222 6 G HA3 -0.478 3.530 3.960 0.080 0.000 0.222 6 G C 0.527 175.498 174.900 0.120 0.000 1.366 6 G CA 2.021 47.185 45.100 0.107 0.000 1.115 6 G HN 0.279 8.663 8.290 0.157 0.000 0.667 7 N N -0.041 118.767 118.700 0.179 0.000 2.142 7 N HA 0.093 4.934 4.740 0.168 0.000 0.233 7 N C -1.819 173.893 175.510 0.337 0.000 1.335 7 N CA -0.236 52.935 53.050 0.201 0.000 0.837 7 N CB 2.454 40.999 38.487 0.096 0.000 1.238 7 N HN 0.084 8.495 8.380 0.174 0.074 0.501 8 K N 0.151 120.757 120.400 0.343 0.000 2.482 8 K HA 0.279 4.693 4.320 0.156 0.000 0.257 8 K C -2.488 174.090 176.600 -0.036 0.000 0.969 8 K CA -1.295 55.088 56.287 0.160 0.000 0.842 8 K CB 3.207 35.750 32.500 0.072 0.000 1.359 8 K HN -0.488 7.845 8.250 0.328 0.113 0.441 9 L N 3.446 124.465 121.223 -0.339 0.000 2.317 9 L HA 0.853 4.895 4.340 -0.739 -0.146 0.281 9 L C -0.867 175.824 176.870 -0.299 0.000 1.024 9 L CA -0.702 53.779 54.840 -0.598 0.000 0.810 9 L CB 2.285 43.823 42.059 -0.868 0.000 1.240 9 L HN 0.230 8.311 8.230 -0.249 0.000 0.427 10 T N 6.365 120.770 114.554 -0.248 0.000 2.893 10 T HA 0.389 4.660 4.350 -0.132 0.000 0.291 10 T C -1.971 172.644 174.700 -0.142 0.000 1.028 10 T CA -1.254 60.758 62.100 -0.147 0.000 0.995 10 T CB 1.602 70.419 68.868 -0.085 0.000 1.051 10 T HN 0.893 8.953 8.240 -0.299 0.000 0.470 11 c N 0.000 118.538 118.600 -0.103 0.000 2.653 11 c HA 0.000 4.521 4.570 -0.081 0.000 0.325 11 c CA 0.000 56.280 56.329 -0.082 0.000 1.963 11 c CB 0.000 42.459 42.510 -0.085 0.000 2.134 11 c HN 0.000 8.177 8.230 -0.088 0.000 0.568