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 1jaa_1_A DATA FIRST_RESID 2 DATA SEQUENCE IWGXSGKLIE 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 4.247 4.170 0.128 0.000 0.288 2 I C 0.000 176.230 176.117 0.189 0.000 1.063 2 I CA 0.000 61.388 61.300 0.147 0.000 1.566 2 I CB 0.000 38.032 38.000 0.053 0.000 1.214 3 W N 6.633 127.933 121.300 -0.000 0.000 2.433 3 W HA 0.146 4.806 4.660 -0.000 0.000 0.288 3 W C 0.235 176.754 176.519 -0.000 0.000 0.986 3 W CA -0.299 57.046 57.345 -0.000 0.000 1.680 3 W CB -0.049 29.411 29.460 -0.000 0.000 1.615 3 W HN 0.194 8.546 8.180 0.286 0.000 0.416 7 G N 6.364 115.174 108.800 0.016 0.000 4.165 7 G HA2 -0.272 3.695 3.960 0.012 0.000 0.211 7 G HA3 -0.272 3.696 3.960 0.013 0.000 0.211 7 G C -0.737 174.172 174.900 0.016 0.000 1.469 7 G CA 0.279 45.387 45.100 0.014 0.000 0.964 7 G HN 0.267 8.566 8.290 0.015 0.000 0.613 8 K N 4.901 125.313 120.400 0.019 0.000 2.206 8 K HA 0.226 4.556 4.320 0.017 0.000 0.268 8 K C -0.468 176.149 176.600 0.028 0.000 1.111 8 K CA -1.502 54.797 56.287 0.020 0.000 0.955 8 K CB -0.387 32.124 32.500 0.019 0.000 1.406 8 K HN -0.162 8.036 8.250 0.021 0.065 0.427 9 L N 7.737 128.976 121.223 0.027 0.000 2.533 9 L HA 0.129 4.494 4.340 0.042 0.000 0.239 9 L C -0.726 176.166 176.870 0.037 0.000 1.376 9 L CA 0.467 55.328 54.840 0.034 0.000 1.240 9 L CB -0.367 41.708 42.059 0.027 0.000 1.487 9 L HN 0.306 8.549 8.230 0.021 0.000 0.419 10 I N 0.580 121.174 120.570 0.041 0.000 2.646 10 I HA 0.198 4.394 4.170 0.043 0.000 0.265 10 I C -2.047 174.092 176.117 0.036 0.000 1.350 10 I CA -0.131 61.190 61.300 0.035 0.000 0.990 10 I CB 1.057 39.070 38.000 0.021 0.000 1.352 10 I HN -0.403 7.754 8.210 0.042 0.078 0.509 11 E N 6.673 126.910 120.200 0.062 0.000 2.460 11 E HA 0.332 4.692 4.350 0.017 0.000 0.249 11 E C -1.020 175.604 176.600 0.039 0.000 0.962 11 E CA -0.482 55.953 56.400 0.059 0.000 0.787 11 E CB 1.165 30.932 29.700 0.111 0.000 1.341 11 E HN -0.143 8.269 8.360 0.086 0.000 0.407 12 T N 4.288 118.785 114.554 -0.095 0.000 2.857 12 T HA -0.099 4.172 4.350 -0.130 0.000 0.266 12 T C 0.271 174.494 174.700 -0.795 0.000 1.048 12 T CA 2.691 64.637 62.100 -0.257 0.000 1.139 12 T CB 0.300 69.060 68.868 -0.180 0.000 0.874 12 T HN 0.322 8.516 8.240 -0.077 0.000 0.455 13 T N 0.378 114.545 114.554 -0.646 0.000 3.361 13 T HA 0.067 3.355 4.350 -1.770 0.000 0.241 13 T C -1.515 172.969 174.700 -0.359 0.000 0.998 13 T CA 0.071 61.656 62.100 -0.858 0.000 1.215 13 T CB 1.075 69.615 68.868 -0.546 0.000 1.196 13 T HN -0.648 7.384 8.240 -0.347 0.000 0.376 14 A N 0.000 122.729 122.820 -0.152 0.000 0.000 14 A HA 0.000 4.348 4.320 0.047 0.000 0.000 14 A CA 0.000 52.030 52.037 -0.011 0.000 0.000 14 A CB 0.000 18.985 19.000 -0.024 0.000 0.000 14 A HN 0.000 8.041 8.150 -0.181 0.000 0.000