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 1pz5_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDWNMHAA 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.157 176.300 -0.238 0.000 1.140 1 M CA 0.000 55.189 55.300 -0.184 0.000 0.988 1 M CB 0.000 32.391 32.600 -0.348 0.000 1.302 2 D N -0.211 119.975 120.400 -0.357 0.000 2.185 2 D HA 0.385 5.025 4.640 -0.000 0.000 0.247 2 D C -1.174 174.858 176.300 -0.447 0.000 1.027 2 D CA 0.061 53.916 54.000 -0.241 0.000 0.861 2 D CB 1.508 42.237 40.800 -0.118 0.000 1.202 2 D HN 0.698 9.068 8.370 -0.000 0.000 0.453 3 W N 1.424 122.735 121.300 0.019 0.000 2.693 3 W HA 0.126 4.786 4.660 -0.000 0.000 0.415 3 W C 0.141 176.673 176.519 0.021 0.000 0.932 3 W CA -0.485 56.870 57.345 0.017 0.000 2.200 3 W CB 0.160 29.627 29.460 0.013 0.000 1.188 3 W HN 0.368 8.548 8.180 -0.000 0.000 0.665 4 N N -2.338 116.454 118.700 0.154 0.000 2.745 4 N HA 0.207 4.947 4.740 -0.000 0.000 0.256 4 N C 0.281 175.840 175.510 0.082 0.000 1.268 4 N CA -0.717 52.409 53.050 0.126 0.000 0.887 4 N CB 0.644 39.213 38.487 0.137 0.000 1.575 4 N HN -0.156 8.224 8.380 -0.000 0.000 0.496 5 M N -0.270 119.374 119.600 0.073 0.000 2.267 5 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 5 M C 1.635 177.965 176.300 0.050 0.000 1.063 5 M CA 1.371 56.698 55.300 0.046 0.000 1.090 5 M CB -0.637 31.988 32.600 0.041 0.000 1.392 5 M HN 0.687 8.977 8.290 -0.000 0.000 0.422 6 H N 0.538 119.616 119.070 0.013 0.000 2.357 6 H HA -0.035 4.521 4.556 0.000 0.000 0.301 6 H C 1.932 177.264 175.328 0.007 0.000 1.082 6 H CA 1.961 58.016 56.048 0.011 0.000 1.342 6 H CB 0.211 29.982 29.762 0.016 0.000 1.389 6 H HN 0.340 8.620 8.280 -0.000 0.000 0.511 7 A N 1.587 124.486 122.820 0.132 0.000 1.968 7 A HA 0.249 4.569 4.320 -0.000 0.000 0.217 7 A C 1.769 179.342 177.584 -0.018 0.000 1.169 7 A CA 0.710 52.791 52.037 0.073 0.000 0.638 7 A CB -0.723 18.340 19.000 0.104 0.000 0.812 7 A HN 0.540 8.690 8.150 -0.000 0.000 0.446 8 A N 0.000 122.804 122.820 -0.027 0.000 2.254 8 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 8 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 8 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 8 A HN 0.000 8.150 8.150 -0.000 0.000 0.486