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 3d32_1_D DATA FIRST_RESID 1 DATA SEQUENCE DATYTWEHLA WP 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.249 176.300 -0.086 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.858 40.800 0.097 0.000 0.688 2 A N 0.766 123.467 122.820 -0.198 0.000 2.475 2 A HA 0.481 4.801 4.320 0.001 0.000 0.239 2 A C 0.476 177.694 177.584 -0.609 0.000 1.087 2 A CA 0.092 51.881 52.037 -0.413 0.000 0.779 2 A CB -0.179 18.495 19.000 -0.543 0.000 1.036 2 A HN 0.506 nan 8.150 nan 0.000 0.506 3 T N 1.558 115.817 114.554 -0.492 0.000 2.834 3 T HA 0.433 4.783 4.350 0.001 0.000 0.298 3 T C -0.898 173.442 174.700 -0.600 0.000 0.966 3 T CA 1.002 62.884 62.100 -0.364 0.000 1.141 3 T CB -0.416 68.352 68.868 -0.166 0.000 0.905 3 T HN 0.358 nan 8.240 nan 0.000 0.535 4 Y N 1.100 121.350 120.300 -0.083 0.000 2.562 4 Y HA 0.597 5.147 4.550 0.001 0.000 0.343 4 Y C 0.929 176.917 175.900 0.147 0.000 1.025 4 Y CA -1.195 56.829 58.100 -0.128 0.000 1.082 4 Y CB 1.773 40.096 38.460 -0.229 0.000 1.264 4 Y HN 0.702 nan 8.280 nan 0.000 0.478 5 T N -3.177 111.734 114.554 0.595 0.000 2.910 5 T HA 0.136 4.486 4.350 0.001 0.000 0.287 5 T C 0.536 175.450 174.700 0.357 0.000 1.050 5 T CA -0.774 61.561 62.100 0.392 0.000 1.011 5 T CB 1.124 70.163 68.868 0.285 0.000 1.195 5 T HN 0.856 nan 8.240 nan 0.000 0.540 6 W N 0.856 122.236 121.300 0.133 0.000 2.325 6 W HA -0.150 4.510 4.660 0.000 0.000 0.299 6 W C 1.227 177.792 176.519 0.077 0.000 1.215 6 W CA 1.922 59.323 57.345 0.093 0.000 1.244 6 W CB -0.174 29.322 29.460 0.059 0.000 1.140 6 W HN 0.801 nan 8.180 nan 0.000 0.523 7 E N -0.882 119.411 120.200 0.156 0.000 2.333 7 E HA -0.182 4.169 4.350 0.001 0.000 0.198 7 E C 1.423 177.955 176.600 -0.112 0.000 1.007 7 E CA 1.263 57.667 56.400 0.007 0.000 0.845 7 E CB -0.744 28.949 29.700 -0.011 0.000 0.766 7 E HN 0.422 nan 8.360 nan 0.000 0.507 8 H N -0.937 118.111 119.070 -0.036 0.000 2.555 8 H HA 0.123 4.679 4.556 0.001 0.000 0.269 8 H C 1.063 176.279 175.328 -0.186 0.000 0.988 8 H CA 0.534 56.538 56.048 -0.074 0.000 1.178 8 H CB 0.199 29.946 29.762 -0.026 0.000 1.373 8 H HN 0.094 nan 8.280 nan 0.000 0.588 9 L N -0.185 120.929 121.223 -0.182 0.000 2.607 9 L HA 0.294 4.634 4.340 0.001 0.000 0.228 9 L C 0.933 177.686 176.870 -0.194 0.000 1.123 9 L CA -0.497 54.168 54.840 -0.291 0.000 0.890 9 L CB 0.039 41.731 42.059 -0.613 0.000 1.103 9 L HN 0.137 nan 8.230 nan 0.000 0.468 10 A N 0.463 123.207 122.820 -0.127 0.000 2.524 10 A HA -0.079 4.241 4.320 0.001 0.000 0.250 10 A C -0.139 177.462 177.584 0.028 0.000 1.078 10 A CA -0.263 51.757 52.037 -0.028 0.000 0.761 10 A CB -0.055 18.934 19.000 -0.017 0.000 1.012 10 A HN 0.398 nan 8.150 nan 0.000 0.500 11 W N 5.412 126.671 121.300 -0.067 0.000 2.264 11 W HA 0.201 4.861 4.660 0.000 0.000 0.331 11 W C -1.601 174.899 176.519 -0.032 0.000 1.364 11 W CA -0.942 56.375 57.345 -0.046 0.000 1.253 11 W CB 0.471 29.913 29.460 -0.030 0.000 1.215 11 W HN 0.663 nan 8.180 nan 0.000 0.561 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P CA 0.000 62.889 63.100 -0.351 0.000 0.800 12 P CB 0.000 31.438 31.700 -0.438 0.000 0.726