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 2kpl_1_B DATA FIRST_RESID 151 DATA SEQUENCE RSSRTRRETQ V 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 151 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 151 R C 0.000 176.300 176.300 -0.000 0.000 0.893 151 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 151 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 152 S N 1.258 116.958 115.700 -0.000 0.000 2.586 152 S HA 0.224 4.694 4.470 -0.000 0.000 0.274 152 S C 0.160 174.760 174.600 -0.000 0.000 1.281 152 S CA -0.702 57.498 58.200 -0.000 0.000 1.035 152 S CB 1.150 64.350 63.200 -0.000 0.000 0.962 152 S HN -0.106 8.204 8.310 -0.000 0.000 0.512 153 S N 1.030 116.730 115.700 -0.000 0.000 2.979 153 S HA -0.049 4.421 4.470 -0.000 0.000 0.243 153 S C 0.171 174.771 174.600 -0.000 0.000 1.036 153 S CA 0.668 58.868 58.200 -0.000 0.000 0.846 153 S CB 0.524 63.724 63.200 -0.000 0.000 0.806 153 S HN 0.310 8.620 8.310 -0.000 0.000 0.568 154 R N 1.950 122.450 120.500 -0.000 0.000 2.609 154 R HA 0.095 4.435 4.340 -0.000 0.000 0.271 154 R C -0.761 175.539 176.300 -0.000 0.000 1.403 154 R CA -0.174 55.926 56.100 -0.000 0.000 1.138 154 R CB -1.973 28.327 30.300 -0.000 0.000 1.142 154 R HN -0.078 8.192 8.270 -0.000 0.000 0.559 155 T N 3.623 118.177 114.554 -0.000 0.000 3.548 155 T HA 0.194 4.544 4.350 -0.000 0.000 0.329 155 T C -1.616 173.084 174.700 -0.000 0.000 0.960 155 T CA -0.715 61.385 62.100 -0.000 0.000 1.041 155 T CB 0.958 69.826 68.868 -0.000 0.000 1.065 155 T HN 0.000 8.204 8.240 -0.000 0.036 0.459 156 R N 6.188 126.688 120.500 -0.000 0.000 2.401 156 R HA 0.092 4.432 4.340 -0.000 0.000 0.299 156 R C -0.200 176.100 176.300 -0.000 0.000 1.064 156 R CA -0.215 55.885 56.100 -0.000 0.000 1.000 156 R CB 0.309 30.609 30.300 -0.000 0.000 0.973 156 R HN 0.148 8.418 8.270 -0.000 0.000 0.438 157 R N 3.242 123.742 120.500 -0.000 0.000 2.410 157 R HA 0.213 4.553 4.340 -0.000 0.000 0.288 157 R C 0.482 176.782 176.300 -0.000 0.000 1.051 157 R CA -1.692 54.408 56.100 -0.000 0.000 1.021 157 R CB 0.516 30.816 30.300 -0.000 0.000 1.032 157 R HN 0.149 8.419 8.270 -0.000 0.000 0.481 158 E N 3.561 123.761 120.200 -0.000 0.000 2.166 158 E HA 0.041 4.391 4.350 -0.000 0.000 0.279 158 E C -0.412 176.188 176.600 -0.000 0.000 1.095 158 E CA 0.027 56.427 56.400 -0.000 0.000 0.888 158 E CB 0.024 29.724 29.700 -0.000 0.000 1.041 158 E HN 0.275 8.635 8.360 -0.000 0.000 0.414 159 T N 8.942 123.496 114.554 -0.000 0.000 3.154 159 T HA 0.149 4.499 4.350 -0.000 0.000 0.381 159 T C -1.037 173.663 174.700 -0.000 0.000 1.368 159 T CA -0.892 61.208 62.100 -0.000 0.000 1.155 159 T CB -0.226 68.642 68.868 -0.000 0.000 1.120 159 T HN 0.172 8.412 8.240 -0.000 0.000 0.570 160 Q N 6.691 126.491 119.800 -0.000 0.000 2.307 160 Q HA 0.006 4.346 4.340 -0.000 0.000 0.261 160 Q C -1.254 174.746 176.000 -0.000 0.000 1.051 160 Q CA -0.322 55.481 55.803 -0.000 0.000 0.911 160 Q CB -0.649 28.089 28.738 -0.000 0.000 1.227 160 Q HN 0.246 8.516 8.270 -0.000 0.000 0.418 161 V N 0.000 119.914 119.914 -0.000 0.000 0.000 161 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 161 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 161 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 161 V HN 0.000 8.190 8.190 -0.000 0.000 0.000