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 1d6g_1_B DATA FIRST_RESID 1 DATA SEQUENCE DYMGWMDF 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 D HA 0.000 4.469 4.640 -0.285 0.000 0.175 1 D C 0.000 176.157 176.300 -0.239 0.000 2.045 1 D CA 0.000 53.839 54.000 -0.268 0.000 0.868 1 D CB 0.000 40.720 40.800 -0.134 0.000 0.688 2 Y N 0.764 121.121 120.300 0.096 0.000 2.109 2 Y HA -0.181 4.638 4.550 0.448 0.000 0.285 2 Y C 1.036 177.047 175.900 0.185 0.000 1.131 2 Y CA 1.345 59.578 58.100 0.222 0.000 1.121 2 Y CB 0.529 39.078 38.460 0.149 0.000 0.987 2 Y HN 0.189 8.436 8.280 -0.055 0.000 0.495 3 M N -1.134 118.599 119.600 0.222 0.000 2.455 3 M HA -0.210 4.339 4.480 0.115 0.000 0.331 3 M C -0.029 176.300 176.300 0.049 0.000 1.481 3 M CA 0.147 55.516 55.300 0.114 0.000 1.362 3 M CB -2.541 30.106 32.600 0.078 0.000 1.564 3 M HN -0.227 8.283 8.290 0.232 -0.081 0.458 4 G N 2.229 111.050 108.800 0.036 0.000 4.197 4 G HA2 -0.072 3.858 3.960 -0.051 0.000 0.197 4 G HA3 -0.072 3.934 3.960 -0.146 -0.133 0.197 4 G C 0.581 175.440 174.900 -0.068 0.000 1.033 4 G CA 0.696 45.760 45.100 -0.061 0.000 0.876 4 G HN -0.097 8.248 8.290 0.092 0.000 0.314 5 W N 2.964 124.247 121.300 -0.029 0.000 2.315 5 W HA -0.289 4.366 4.660 -0.008 0.000 0.323 5 W C 0.819 177.300 176.519 -0.064 0.000 1.233 5 W CA 2.864 60.192 57.345 -0.028 0.000 1.267 5 W CB 0.469 29.917 29.460 -0.020 0.000 1.160 5 W HN -0.693 7.590 8.180 0.173 0.000 0.474 6 M N -3.750 115.880 119.600 0.051 0.000 1.998 6 M HA 0.393 4.662 4.480 -0.352 0.000 0.289 6 M C -0.886 175.203 176.300 -0.351 0.000 0.886 6 M CA -0.647 54.421 55.300 -0.386 0.000 0.853 6 M CB 0.001 32.176 32.600 -0.709 0.000 1.462 6 M HN -0.250 8.124 8.290 0.139 0.000 0.375 7 D N 2.569 122.887 120.400 -0.137 0.000 2.144 7 D HA -0.205 4.415 4.640 -0.034 0.000 0.199 7 D C 0.395 176.688 176.300 -0.012 0.000 0.984 7 D CA 1.731 55.711 54.000 -0.034 0.000 0.834 7 D CB 0.015 40.842 40.800 0.044 0.000 0.955 7 D HN 0.294 8.645 8.370 -0.032 0.000 0.465 8 F N 0.000 119.972 119.950 0.036 0.000 2.286 8 F HA 0.000 4.542 4.527 0.024 0.000 0.279 8 F CA 0.000 58.018 58.000 0.030 0.000 1.383 8 F CB 0.000 39.016 39.000 0.026 0.000 1.145 8 F HN 0.000 8.385 8.300 0.142 0.000 0.574