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 1lj2_1_C DATA FIRST_RESID 138 DATA SEQUENCE KTIRIRDPNQ GGKDITEEIM SG 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 138 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 138 K C 0.000 176.600 176.600 -0.000 0.000 0.988 138 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 138 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 139 T N 2.029 116.583 114.554 -0.000 0.000 2.918 139 T HA 0.696 5.046 4.350 -0.000 0.000 0.286 139 T C 0.249 174.949 174.700 -0.000 0.000 1.026 139 T CA -0.615 61.485 62.100 -0.000 0.000 1.031 139 T CB 0.813 69.681 68.868 -0.000 0.000 1.046 139 T HN 0.518 8.758 8.240 -0.000 0.000 0.479 140 I N 3.382 123.952 120.570 -0.000 0.000 2.371 140 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 140 I C 0.424 176.541 176.117 -0.000 0.000 1.028 140 I CA -0.508 60.792 61.300 -0.000 0.000 1.345 140 I CB 0.375 38.374 38.000 -0.000 0.000 1.407 140 I HN 0.241 8.451 8.210 -0.000 0.000 0.501 141 R N 6.729 127.229 120.500 -0.000 0.000 2.854 141 R HA 0.647 4.987 4.340 -0.000 0.000 0.271 141 R C -0.842 175.458 176.300 -0.000 0.000 0.996 141 R CA -0.997 55.103 56.100 -0.000 0.000 0.961 141 R CB 1.975 32.275 30.300 -0.000 0.000 1.182 141 R HN 0.523 8.793 8.270 -0.000 0.000 0.479 142 I N 3.260 123.830 120.570 -0.000 0.000 2.328 142 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 142 I C 0.628 176.745 176.117 -0.000 0.000 1.012 142 I CA -0.743 60.557 61.300 -0.000 0.000 1.195 142 I CB 0.871 38.871 38.000 -0.000 0.000 1.350 142 I HN 0.113 8.323 8.210 -0.000 0.000 0.464 143 R N 3.452 123.952 120.500 -0.000 0.000 2.531 143 R HA 0.402 4.742 4.340 -0.000 0.000 0.260 143 R C -0.516 175.784 176.300 -0.000 0.000 1.144 143 R CA -0.628 55.472 56.100 -0.000 0.000 1.171 143 R CB 0.693 30.993 30.300 -0.000 0.000 1.199 143 R HN 0.480 8.750 8.270 -0.000 0.000 0.594 144 D N 0.834 121.234 120.400 -0.000 0.000 2.323 144 D HA 0.181 4.821 4.640 -0.000 0.000 0.242 144 D C -1.835 174.465 176.300 -0.000 0.000 1.347 144 D CA -1.723 52.277 54.000 -0.000 0.000 0.988 144 D CB 1.422 42.222 40.800 -0.000 0.000 1.314 144 D HN 0.065 8.435 8.370 -0.000 0.000 0.564 145 P HA -0.142 4.278 4.420 -0.000 0.000 0.216 145 P C 0.443 177.743 177.300 -0.000 0.000 1.150 145 P CA 0.801 63.901 63.100 -0.000 0.000 0.843 145 P CB 0.395 32.095 31.700 -0.000 0.000 0.787 146 N N 0.188 118.888 118.700 -0.000 0.000 2.441 146 N HA 0.020 4.760 4.740 -0.000 0.000 0.225 146 N C 0.513 176.023 175.510 -0.000 0.000 1.208 146 N CA 0.443 53.493 53.050 -0.000 0.000 0.847 146 N CB -0.009 38.478 38.487 -0.000 0.000 1.121 146 N HN 0.436 8.816 8.380 -0.000 0.000 0.479 147 Q N -1.587 118.213 119.800 -0.000 0.000 1.924 147 Q HA 0.179 4.519 4.340 -0.000 0.000 0.207 147 Q C 0.346 176.346 176.000 -0.000 0.000 0.831 147 Q CA -0.026 55.777 55.803 -0.000 0.000 0.940 147 Q CB 0.696 29.434 28.738 -0.000 0.000 1.263 147 Q HN 0.288 8.558 8.270 -0.000 0.000 0.397 148 G N 0.057 108.857 108.800 -0.000 0.000 2.148 148 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 148 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 148 G C 0.689 175.589 174.900 -0.000 0.000 0.981 148 G CA 0.329 45.429 45.100 -0.000 0.000 0.670 148 G HN 1.075 9.365 8.290 -0.000 0.000 0.528 149 G N -1.881 106.919 108.800 -0.000 0.000 2.182 149 G HA2 0.345 4.305 3.960 -0.000 0.000 0.248 149 G HA3 0.345 4.305 3.960 -0.000 0.000 0.248 149 G C 0.550 175.450 174.900 -0.000 0.000 1.042 149 G CA 1.348 46.448 45.100 -0.000 0.000 0.775 149 G HN 2.197 10.487 8.290 -0.000 0.000 0.501 150 K N 0.072 120.472 120.400 -0.000 0.000 2.414 150 K HA 0.481 4.801 4.320 -0.000 0.000 0.272 150 K C 0.368 176.968 176.600 -0.000 0.000 0.993 150 K CA 0.477 56.764 56.287 -0.000 0.000 0.964 150 K CB 0.278 32.778 32.500 -0.000 0.000 0.925 150 K HN 0.674 8.924 8.250 -0.000 0.000 0.487 151 D N 1.496 121.896 120.400 -0.000 0.000 2.374 151 D HA 0.169 4.809 4.640 -0.000 0.000 0.240 151 D C 0.899 177.199 176.300 -0.000 0.000 1.229 151 D CA -0.217 53.783 54.000 -0.000 0.000 0.895 151 D CB -0.114 40.686 40.800 -0.000 0.000 1.046 151 D HN 0.496 8.866 8.370 -0.000 0.000 0.498 152 I N 0.598 121.168 120.570 -0.000 0.000 3.855 152 I HA 0.125 4.295 4.170 -0.000 0.000 0.327 152 I C 1.019 177.136 176.117 -0.000 0.000 1.359 152 I CA -0.460 60.840 61.300 -0.000 0.000 1.142 152 I CB -0.097 37.903 38.000 -0.000 0.000 1.041 152 I HN 0.139 8.349 8.210 -0.000 0.000 0.403 153 T N 2.029 116.583 114.554 -0.000 0.000 2.516 153 T HA -0.273 4.077 4.350 -0.000 0.000 0.261 153 T C 2.253 176.953 174.700 -0.000 0.000 1.130 153 T CA 2.896 64.996 62.100 -0.000 0.000 1.193 153 T CB -0.542 68.326 68.868 -0.000 0.000 0.864 153 T HN 0.717 8.957 8.240 -0.000 0.000 0.410 154 E N 1.439 121.639 120.200 -0.000 0.000 2.130 154 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 154 E C 1.895 178.495 176.600 -0.000 0.000 0.998 154 E CA 1.997 58.397 56.400 -0.000 0.000 0.806 154 E CB -0.978 28.722 29.700 -0.000 0.000 0.738 154 E HN 0.804 9.164 8.360 -0.000 0.000 0.459 155 E N -0.198 120.002 120.200 -0.000 0.000 2.033 155 E HA -0.188 4.162 4.350 -0.000 0.000 0.199 155 E C 2.286 178.886 176.600 -0.000 0.000 1.011 155 E CA 1.557 57.957 56.400 -0.000 0.000 0.815 155 E CB -0.279 29.421 29.700 -0.000 0.000 0.755 155 E HN 0.621 8.981 8.360 -0.000 0.000 0.451 156 I N 0.625 121.195 120.570 -0.000 0.000 2.264 156 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 156 I C 2.407 178.524 176.117 -0.000 0.000 1.111 156 I CA 1.028 62.328 61.300 -0.000 0.000 1.382 156 I CB -0.205 37.795 38.000 -0.000 0.000 1.060 156 I HN 0.294 8.504 8.210 -0.000 0.000 0.418 157 M N -0.556 119.044 119.600 -0.000 0.000 2.748 157 M HA -0.097 4.383 4.480 -0.000 0.000 0.241 157 M C 1.919 178.219 176.300 -0.000 0.000 1.080 157 M CA 0.761 56.061 55.300 -0.000 0.000 1.068 157 M CB -0.263 32.337 32.600 -0.000 0.000 1.536 157 M HN 0.145 8.435 8.290 -0.000 0.000 0.540 158 S N -0.655 115.045 115.700 -0.000 0.000 2.524 158 S HA 0.384 4.854 4.470 -0.000 0.000 0.222 158 S C 0.546 175.146 174.600 -0.000 0.000 1.040 158 S CA 0.382 58.582 58.200 -0.000 0.000 0.915 158 S CB 0.491 63.691 63.200 -0.000 0.000 0.831 158 S HN 0.541 8.851 8.310 -0.000 0.000 0.492 159 G N 0.000 108.800 108.800 -0.000 0.000 5.446 159 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 159 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 159 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 159 G HN 0.000 8.290 8.290 -0.000 0.000 0.925