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 1le0_1_A DATA FIRST_RESID 1 DATA SEQUENCE SWTWEGNKWT WK 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 S HA 0.000 3.403 4.470 -1.778 0.000 0.327 1 S C 0.000 174.072 174.600 -0.880 0.000 1.055 1 S CA 0.000 57.331 58.200 -1.447 0.000 1.107 1 S CB 0.000 62.902 63.200 -0.497 0.000 0.593 2 W N 4.558 125.766 121.300 -0.152 0.000 2.446 2 W HA 0.182 5.250 4.660 0.291 -0.233 0.316 2 W C 0.678 177.378 176.519 0.301 0.000 1.376 2 W CA -0.167 57.297 57.345 0.197 0.000 1.300 2 W CB 0.043 29.587 29.460 0.140 0.000 1.351 2 W HN 0.327 8.523 8.180 0.026 0.000 0.530 3 T N -0.732 114.198 114.554 0.627 0.000 2.912 3 T HA 0.385 5.068 4.350 0.554 0.000 0.288 3 T C -1.655 173.399 174.700 0.590 0.000 1.030 3 T CA -2.218 60.197 62.100 0.525 0.000 1.020 3 T CB 2.705 71.716 68.868 0.238 0.000 1.056 3 T HN 0.861 9.350 8.240 0.595 0.108 0.480 4 W N 5.324 126.653 121.300 0.048 0.000 2.338 4 W HA 0.190 4.754 4.660 -0.371 -0.127 0.307 4 W C -1.244 175.190 176.519 -0.142 0.000 1.167 4 W CA -0.893 56.275 57.345 -0.295 0.000 1.208 4 W CB 1.560 30.622 29.460 -0.662 0.000 1.228 4 W HN 0.517 8.917 8.180 0.366 0.000 0.499 5 E N 7.927 127.851 120.200 -0.461 0.000 2.830 5 E HA 0.070 4.293 4.350 -0.212 0.000 0.225 5 E C 0.494 176.727 176.600 -0.613 0.000 1.109 5 E CA -0.743 55.430 56.400 -0.379 0.000 1.392 5 E CB 0.153 29.744 29.700 -0.182 0.000 1.349 5 E HN 0.611 8.524 8.360 -0.568 0.107 0.433 6 G N 1.834 110.117 108.800 -0.862 0.000 3.329 6 G HA2 -0.402 3.386 3.960 -0.287 0.000 0.220 6 G HA3 -0.402 3.324 3.960 -0.391 0.000 0.220 6 G C -0.139 174.237 174.900 -0.874 0.000 1.358 6 G CA 1.368 46.106 45.100 -0.604 0.000 0.856 6 G HN 0.166 7.792 8.290 -0.986 0.072 0.551 7 N N 0.256 118.317 118.700 -1.065 0.000 2.129 7 N HA 0.129 4.316 4.740 -0.923 0.000 0.222 7 N C -1.430 173.424 175.510 -1.093 0.000 1.303 7 N CA -0.187 52.294 53.050 -0.949 0.000 0.897 7 N CB 1.821 40.081 38.487 -0.379 0.000 1.093 7 N HN -0.118 7.679 8.380 -0.851 0.073 0.501 8 K N -2.166 117.610 120.400 -1.040 0.000 2.443 8 K HA 0.289 4.418 4.320 -0.318 0.000 0.251 8 K C -1.775 174.628 176.600 -0.327 0.000 0.972 8 K CA -1.558 54.438 56.287 -0.485 0.000 0.833 8 K CB 2.533 34.927 32.500 -0.176 0.000 1.317 8 K HN -0.733 6.885 8.250 -1.054 0.000 0.441 9 W N 0.638 121.997 121.300 0.099 0.000 2.215 9 W HA 0.647 5.685 4.660 0.350 -0.168 0.342 9 W C 0.517 177.224 176.519 0.313 0.000 1.237 9 W CA 0.159 57.654 57.345 0.250 0.000 1.283 9 W CB 1.305 30.846 29.460 0.133 0.000 1.131 9 W HN 0.271 8.645 8.180 0.323 0.000 0.606 10 T N 0.364 115.382 114.554 0.774 0.000 2.932 10 T HA 0.173 4.984 4.350 0.768 0.000 0.318 10 T C -2.374 172.702 174.700 0.626 0.000 1.265 10 T CA -1.134 61.365 62.100 0.665 0.000 1.036 10 T CB 1.788 70.852 68.868 0.326 0.000 1.209 10 T HN 0.854 9.589 8.240 0.826 0.000 0.484 11 W N 8.360 129.718 121.300 0.097 0.000 2.351 11 W HA 0.157 4.817 4.660 -0.321 -0.193 0.311 11 W C -1.214 175.234 176.519 -0.118 0.000 1.168 11 W CA -1.006 56.164 57.345 -0.291 0.000 1.200 11 W CB 1.732 30.756 29.460 -0.727 0.000 1.221 11 W HN 0.343 8.772 8.180 0.414 0.000 0.519 12 K N 0.000 120.014 120.400 -0.643 0.000 2.780 12 K HA 0.000 4.212 4.320 -0.180 0.000 0.191 12 K CA 0.000 56.036 56.287 -0.419 0.000 0.838 12 K CB 0.000 32.311 32.500 -0.315 0.000 1.064 12 K HN 0.000 7.566 8.250 -0.952 0.113 0.543