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 1le1_1_A DATA FIRST_RESID 1 DATA SEQUENCE SWTWENGKWT 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 4.142 4.470 -0.546 0.000 0.327 1 S C 0.000 174.250 174.600 -0.583 0.000 1.055 1 S CA 0.000 57.674 58.200 -0.877 0.000 1.107 1 S CB 0.000 62.962 63.200 -0.397 0.000 0.593 2 W N 6.289 127.570 121.300 -0.032 0.000 2.304 2 W HA 0.269 5.291 4.660 0.304 -0.179 0.313 2 W C 0.427 177.132 176.519 0.311 0.000 1.323 2 W CA -0.221 57.241 57.345 0.195 0.000 1.223 2 W CB 0.722 30.214 29.460 0.052 0.000 1.237 2 W HN 0.483 8.805 8.180 0.237 0.000 0.535 3 T N 3.525 118.514 114.554 0.725 0.000 2.893 3 T HA 0.313 5.117 4.350 0.757 0.000 0.291 3 T C -2.080 172.996 174.700 0.626 0.000 1.028 3 T CA -1.086 61.399 62.100 0.641 0.000 0.995 3 T CB 2.951 71.997 68.868 0.298 0.000 1.051 3 T HN 0.766 9.424 8.240 0.698 0.000 0.470 4 W N 6.146 127.475 121.300 0.050 0.000 2.311 4 W HA 0.320 4.865 4.660 -0.500 -0.185 0.310 4 W C -0.753 175.674 176.519 -0.153 0.000 1.274 4 W CA -0.116 57.003 57.345 -0.376 0.000 1.215 4 W CB 1.242 30.273 29.460 -0.715 0.000 1.227 4 W HN 0.264 8.687 8.180 0.404 0.000 0.523 5 E N 8.310 128.146 120.200 -0.608 0.000 2.274 5 E HA 0.195 4.348 4.350 -0.328 0.000 0.269 5 E C -0.871 175.258 176.600 -0.785 0.000 0.891 5 E CA -0.804 55.301 56.400 -0.491 0.000 0.784 5 E CB 2.797 32.383 29.700 -0.189 0.000 1.225 5 E HN 0.752 8.509 8.360 -0.827 0.107 0.412 6 N N 7.148 125.475 118.700 -0.622 0.000 2.684 6 N HA -0.334 4.233 4.740 -0.288 0.000 0.284 6 N C -0.268 174.885 175.510 -0.595 0.000 1.067 6 N CA 0.782 53.566 53.050 -0.444 0.000 0.791 6 N CB -1.315 37.035 38.487 -0.228 0.000 0.934 6 N HN 0.774 8.921 8.380 -0.388 0.000 0.566 7 G N -5.312 102.928 108.800 -0.934 0.000 2.179 7 G HA2 -0.389 3.353 3.960 -0.363 0.000 0.260 7 G HA3 -0.389 3.360 3.960 -0.351 0.000 0.260 7 G C -1.228 173.062 174.900 -1.018 0.000 0.977 7 G CA 0.150 44.798 45.100 -0.752 0.000 0.641 7 G HN 0.154 7.799 8.290 -1.075 0.000 0.533 8 K N -1.282 118.332 120.400 -1.310 0.000 2.466 8 K HA 0.422 4.499 4.320 -0.406 0.000 0.260 8 K C -2.196 174.058 176.600 -0.578 0.000 1.011 8 K CA -2.030 53.864 56.287 -0.654 0.000 0.871 8 K CB 3.248 35.584 32.500 -0.273 0.000 1.404 8 K HN -0.238 6.938 8.250 -1.484 0.184 0.450 9 W N 1.276 122.572 121.300 -0.007 0.000 2.469 9 W HA 0.620 5.614 4.660 0.272 -0.171 0.320 9 W C 0.250 177.010 176.519 0.400 0.000 1.086 9 W CA -0.678 56.793 57.345 0.210 0.000 1.211 9 W CB 1.782 31.271 29.460 0.049 0.000 1.298 9 W HN 0.162 8.455 8.180 0.188 0.000 0.525 10 T N 2.592 117.576 114.554 0.716 0.000 2.887 10 T HA 0.272 5.021 4.350 0.666 0.000 0.288 10 T C -1.843 173.151 174.700 0.490 0.000 1.021 10 T CA -1.760 60.679 62.100 0.566 0.000 1.000 10 T CB 2.155 71.177 68.868 0.257 0.000 1.034 10 T HN 0.933 9.585 8.240 0.687 0.000 0.467 11 W N 9.622 130.855 121.300 -0.112 0.000 2.433 11 W HA 0.085 4.553 4.660 -0.569 -0.149 0.331 11 W C -1.276 175.125 176.519 -0.196 0.000 1.110 11 W CA -0.791 56.271 57.345 -0.472 0.000 1.450 11 W CB 0.343 29.301 29.460 -0.836 0.000 1.348 11 W HN 0.447 8.766 8.180 0.232 0.000 0.415 12 K N 0.000 120.147 120.400 -0.422 0.000 2.780 12 K HA 0.000 4.188 4.320 -0.219 0.000 0.191 12 K CA 0.000 56.085 56.287 -0.337 0.000 0.838 12 K CB 0.000 32.410 32.500 -0.150 0.000 1.064 12 K HN 0.000 7.988 8.250 -0.437 0.000 0.543