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 2p8p_1_C DATA FIRST_RESID 0 DATA SEQUENCE LELDKWASLW 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.863 176.870 -0.012 0.000 1.165 0 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 0 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 1 E N 1.824 122.014 120.200 -0.016 0.000 2.397 1 E HA 0.645 4.995 4.350 -0.000 0.000 0.254 1 E C -1.152 175.434 176.600 -0.023 0.000 1.231 1 E CA -0.495 55.892 56.400 -0.022 0.000 0.954 1 E CB 0.933 30.617 29.700 -0.028 0.000 1.024 1 E HN 0.582 nan 8.360 nan 0.000 0.481 2 L N -0.318 120.886 121.223 -0.030 0.000 2.350 2 L HA 0.562 4.902 4.340 -0.000 0.000 0.260 2 L C -0.329 176.510 176.870 -0.052 0.000 1.015 2 L CA -1.274 53.548 54.840 -0.030 0.000 0.821 2 L CB 1.345 43.395 42.059 -0.016 0.000 1.370 2 L HN 0.443 nan 8.230 nan 0.000 0.416 3 D N 1.475 121.850 120.400 -0.041 0.000 2.548 3 D HA -0.084 4.556 4.640 -0.000 0.000 0.231 3 D C 1.088 177.300 176.300 -0.146 0.000 1.142 3 D CA 0.601 54.562 54.000 -0.066 0.000 0.866 3 D CB 1.104 41.908 40.800 0.007 0.000 1.190 3 D HN 0.744 nan 8.370 nan 0.000 0.469 4 K N 2.059 122.261 120.400 -0.331 0.000 2.127 4 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 4 K C 0.868 177.102 176.600 -0.611 0.000 1.047 4 K CA 1.473 57.374 56.287 -0.644 0.000 0.927 4 K CB -0.070 31.768 32.500 -1.103 0.000 0.716 4 K HN 0.642 nan 8.250 nan 0.000 0.450 5 W N -0.917 120.386 121.300 0.006 0.000 2.991 5 W HA 0.369 5.029 4.660 -0.000 0.000 0.391 5 W C 1.474 177.995 176.519 0.003 0.000 1.054 5 W CA -0.251 57.099 57.345 0.009 0.000 1.856 5 W CB 0.299 29.763 29.460 0.008 0.000 1.132 5 W HN -0.015 nan 8.180 nan 0.000 0.601 6 A N 0.174 123.085 122.820 0.152 0.000 2.139 6 A HA -0.206 4.114 4.320 -0.000 0.000 0.221 6 A C 2.006 179.641 177.584 0.085 0.000 1.159 6 A CA 2.142 54.232 52.037 0.089 0.000 0.662 6 A CB -0.413 18.610 19.000 0.038 0.000 0.796 6 A HN 0.177 nan 8.150 nan 0.000 0.463 7 S N -1.219 114.549 115.700 0.113 0.000 2.554 7 S HA 0.362 4.832 4.470 -0.000 0.000 0.226 7 S C 0.425 175.116 174.600 0.150 0.000 0.980 7 S CA -0.321 57.944 58.200 0.108 0.000 0.939 7 S CB -0.595 62.651 63.200 0.077 0.000 0.832 7 S HN 0.553 nan 8.310 nan 0.000 0.486 8 L N -0.725 120.614 121.223 0.194 0.000 2.334 8 L HA 0.708 5.048 4.340 -0.000 0.000 0.275 8 L C 0.180 177.154 176.870 0.174 0.000 1.036 8 L CA -1.072 53.894 54.840 0.210 0.000 0.807 8 L CB 0.639 42.839 42.059 0.234 0.000 1.231 8 L HN 0.306 nan 8.230 nan 0.000 0.438 9 W N 0.000 121.322 121.300 0.037 0.000 2.388 9 W HA 0.000 4.660 4.660 0.000 0.000 0.303 9 W CA 0.000 57.356 57.345 0.018 0.000 1.226 9 W CB 0.000 29.467 29.460 0.012 0.000 1.126 9 W HN 0.000 nan 8.180 nan 0.000 0.535