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 3g03_1_D DATA FIRST_RESID 17 DATA SEQUENCE LTFEHYWAQL T 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.854 176.870 -0.027 0.000 1.165 17 L CA 0.000 54.686 54.840 -0.257 0.000 0.813 17 L CB 0.000 41.749 42.059 -0.516 0.000 0.961 18 T N -0.984 113.565 114.554 -0.008 0.000 2.934 18 T HA 0.516 4.870 4.350 0.006 0.000 0.283 18 T C 1.117 175.991 174.700 0.291 0.000 1.005 18 T CA 0.073 62.271 62.100 0.163 0.000 1.041 18 T CB 1.059 70.006 68.868 0.132 0.000 1.042 18 T HN 0.674 nan 8.240 nan 0.000 0.505 19 F N 1.879 121.975 119.950 0.244 0.000 2.063 19 F HA -0.191 4.339 4.527 0.004 0.000 0.298 19 F C 2.117 178.084 175.800 0.278 0.000 1.105 19 F CA 2.199 60.369 58.000 0.283 0.000 1.215 19 F CB -0.542 38.540 39.000 0.137 0.000 0.972 19 F HN 0.757 nan 8.300 nan 0.000 0.483 20 E N -0.991 119.326 120.200 0.195 0.000 2.118 20 E HA -0.283 4.071 4.350 0.006 0.000 0.195 20 E C 1.996 178.605 176.600 0.015 0.000 0.992 20 E CA 1.683 58.134 56.400 0.084 0.000 0.804 20 E CB -0.589 29.197 29.700 0.142 0.000 0.741 20 E HN 0.731 nan 8.360 nan 0.000 0.458 21 H N -0.787 118.238 119.070 -0.075 0.000 2.290 21 H HA -0.183 4.378 4.556 0.008 0.000 0.298 21 H C 1.602 176.806 175.328 -0.206 0.000 1.087 21 H CA 1.946 57.886 56.048 -0.179 0.000 1.291 21 H CB -0.257 29.317 29.762 -0.314 0.000 1.369 21 H HN 0.270 nan 8.280 nan 0.000 0.492 22 Y N -1.151 119.146 120.300 -0.005 0.000 2.200 22 Y HA -0.258 4.296 4.550 0.005 0.000 0.290 22 Y C 2.721 178.506 175.900 -0.193 0.000 1.137 22 Y CA 0.961 59.015 58.100 -0.078 0.000 1.163 22 Y CB -0.380 38.080 38.460 -0.000 0.000 0.988 22 Y HN 0.428 nan 8.280 nan 0.000 0.518 23 W N 0.611 121.701 121.300 -0.350 0.000 2.388 23 W HA -0.171 4.490 4.660 0.001 0.000 0.294 23 W C 2.230 178.621 176.519 -0.215 0.000 1.212 23 W CA 1.479 58.597 57.345 -0.378 0.000 1.271 23 W CB -0.204 28.866 29.460 -0.649 0.000 1.126 23 W HN 0.057 nan 8.180 nan 0.000 0.535 24 A N 0.436 123.193 122.820 -0.106 0.000 2.070 24 A HA -0.235 4.089 4.320 0.006 0.000 0.220 24 A C 1.748 179.196 177.584 -0.227 0.000 1.159 24 A CA 1.474 53.424 52.037 -0.146 0.000 0.656 24 A CB -0.782 18.144 19.000 -0.124 0.000 0.800 24 A HN 0.501 nan 8.150 nan 0.000 0.453 25 Q N -0.815 118.825 119.800 -0.267 0.000 2.482 25 Q HA 0.173 4.517 4.340 0.006 0.000 0.209 25 Q C 1.340 177.201 176.000 -0.232 0.000 0.961 25 Q CA 0.213 55.879 55.803 -0.229 0.000 0.945 25 Q CB -0.147 28.475 28.738 -0.193 0.000 1.012 25 Q HN 0.673 nan 8.270 nan 0.000 0.515 26 L N -0.511 120.505 121.223 -0.345 0.000 2.418 26 L HA 0.020 4.363 4.340 0.006 0.000 0.218 26 L C 0.677 177.386 176.870 -0.269 0.000 1.125 26 L CA 0.502 55.115 54.840 -0.379 0.000 0.835 26 L CB 0.304 41.955 42.059 -0.680 0.000 0.953 26 L HN 0.094 nan 8.230 nan 0.000 0.454 27 T N 0.000 114.421 114.554 -0.222 0.000 0.000 27 T HA 0.000 4.354 4.350 0.006 0.000 0.000 27 T CA 0.000 62.015 62.100 -0.141 0.000 0.000 27 T CB 0.000 68.804 68.868 -0.106 0.000 0.000 27 T HN 0.000 nan 8.240 nan 0.000 0.000