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 1gzl_1_C DATA FIRST_RESID 628 DATA SEQUENCE WEEWDREIEN YT 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 628 W HA 0.000 nan 4.660 nan 0.000 0.303 628 W C 0.000 176.665 176.519 0.243 0.000 1.175 628 W CA 0.000 57.430 57.345 0.142 0.000 1.226 628 W CB 0.000 29.473 29.460 0.021 0.000 1.126 629 E N 1.198 121.605 120.200 0.346 0.000 2.086 629 E HA -0.054 4.297 4.350 0.001 0.000 0.190 629 E C 1.674 178.395 176.600 0.201 0.000 0.975 629 E CA 1.936 58.487 56.400 0.251 0.000 0.813 629 E CB 0.047 29.844 29.700 0.162 0.000 0.768 629 E HN 0.277 nan 8.360 nan 0.000 0.457 630 E N -0.599 119.701 120.200 0.166 0.000 2.058 630 E HA -0.204 4.146 4.350 0.001 0.000 0.194 630 E C 1.717 178.393 176.600 0.126 0.000 0.997 630 E CA 1.166 57.631 56.400 0.110 0.000 0.801 630 E CB -0.390 29.358 29.700 0.081 0.000 0.746 630 E HN 0.382 nan 8.360 nan 0.000 0.450 631 W N 2.188 123.485 121.300 -0.006 0.000 2.335 631 W HA -0.248 4.413 4.660 0.001 0.000 0.311 631 W C 1.890 178.446 176.519 0.062 0.000 1.213 631 W CA 2.168 59.496 57.345 -0.028 0.000 1.274 631 W CB -0.264 29.099 29.460 -0.162 0.000 1.148 631 W HN 0.018 nan 8.180 nan 0.000 0.498 632 D N -0.841 119.730 120.400 0.286 0.000 2.183 632 D HA -0.132 4.509 4.640 0.001 0.000 0.203 632 D C 2.218 178.495 176.300 -0.037 0.000 0.969 632 D CA 1.276 55.331 54.000 0.092 0.000 0.842 632 D CB -0.101 40.907 40.800 0.346 0.000 0.957 632 D HN 0.108 nan 8.370 nan 0.000 0.484 633 R N 0.241 120.747 120.500 0.010 0.000 2.066 633 R HA -0.057 4.284 4.340 0.001 0.000 0.232 633 R C 1.992 178.243 176.300 -0.082 0.000 1.131 633 R CA 0.968 57.054 56.100 -0.023 0.000 0.955 633 R CB -0.244 30.056 30.300 -0.000 0.000 0.851 633 R HN 0.243 nan 8.270 nan 0.000 0.432 634 E N 0.733 120.879 120.200 -0.090 0.000 2.204 634 E HA -0.138 4.212 4.350 0.001 0.000 0.195 634 E C 2.040 178.580 176.600 -0.101 0.000 0.990 634 E CA 0.721 57.078 56.400 -0.071 0.000 0.821 634 E CB -0.054 29.645 29.700 -0.002 0.000 0.750 634 E HN 0.236 nan 8.360 nan 0.000 0.477 635 I N 1.841 122.248 120.570 -0.272 0.000 2.113 635 I HA -0.259 3.911 4.170 0.001 0.000 0.238 635 I C 2.271 178.301 176.117 -0.146 0.000 1.070 635 I CA 1.464 62.580 61.300 -0.306 0.000 1.332 635 I CB -1.380 36.309 38.000 -0.517 0.000 1.044 635 I HN 0.224 nan 8.210 nan 0.000 0.402 636 E N 0.381 120.506 120.200 -0.125 0.000 2.268 636 E HA -0.198 4.152 4.350 0.001 0.000 0.195 636 E C 1.801 178.346 176.600 -0.092 0.000 0.995 636 E CA 0.897 57.248 56.400 -0.081 0.000 0.836 636 E CB -0.614 29.050 29.700 -0.060 0.000 0.763 636 E HN 0.594 nan 8.360 nan 0.000 0.491 637 N N 0.548 119.168 118.700 -0.133 0.000 2.080 637 N HA -0.162 4.578 4.740 0.001 0.000 0.189 637 N C 1.226 176.567 175.510 -0.281 0.000 1.036 637 N CA 1.069 53.980 53.050 -0.231 0.000 0.846 637 N CB -0.068 38.221 38.487 -0.330 0.000 1.015 637 N HN 0.157 nan 8.380 nan 0.000 0.423 638 Y N 0.842 121.092 120.300 -0.084 0.000 2.546 638 Y HA 0.150 4.700 4.550 0.001 0.000 0.287 638 Y C 1.243 177.105 175.900 -0.062 0.000 1.158 638 Y CA 0.362 58.419 58.100 -0.071 0.000 1.307 638 Y CB -0.035 38.376 38.460 -0.081 0.000 1.036 638 Y HN -0.034 nan 8.280 nan 0.000 0.532 639 T N 0.000 114.579 114.554 0.042 0.000 3.816 639 T HA 0.000 4.351 4.350 0.001 0.000 0.228 639 T CA 0.000 62.109 62.100 0.016 0.000 1.349 639 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 639 T HN 0.000 nan 8.240 nan 0.000 0.658