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 1fu5_1_B DATA FIRST_RESID 1 DATA SEQUENCE EEEXMPMEDL XLDIL 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 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 E N 0.055 120.255 120.200 -0.000 0.000 3.659 2 E HA 0.293 4.643 4.350 -0.000 0.000 0.217 2 E C -1.119 175.481 176.600 -0.000 0.000 1.141 2 E CA -0.267 56.133 56.400 -0.000 0.000 1.340 2 E CB 0.380 30.080 29.700 -0.000 0.000 1.295 2 E HN 0.062 8.422 8.360 -0.000 0.000 0.434 6 P HA 0.350 4.770 4.420 -0.000 0.000 0.279 6 P C -1.563 175.737 177.300 -0.000 0.000 1.318 6 P CA 0.148 63.248 63.100 -0.000 0.000 0.819 6 P CB -0.447 31.253 31.700 -0.000 0.000 0.927 7 M N 2.483 122.083 119.600 -0.000 0.000 2.979 7 M HA 0.014 4.494 4.480 -0.000 0.000 0.246 7 M C -2.019 174.281 176.300 -0.000 0.000 0.854 7 M CA 0.096 55.396 55.300 -0.000 0.000 0.816 7 M CB 1.663 34.263 32.600 -0.000 0.000 1.646 7 M HN -0.258 8.032 8.290 -0.000 0.000 0.584 8 E N -0.132 120.068 120.200 -0.000 0.000 2.399 8 E HA -0.043 4.307 4.350 -0.000 0.000 0.280 8 E C -1.564 175.036 176.600 -0.000 0.000 1.255 8 E CA -0.340 56.060 56.400 -0.000 0.000 2.151 8 E CB 0.524 30.224 29.700 -0.000 0.000 2.054 8 E HN 0.189 8.549 8.360 -0.000 0.000 1.161 9 D N 0.777 121.177 120.400 -0.000 0.000 9.936 9 D HA -0.133 4.507 4.640 -0.000 0.000 0.297 9 D C -0.715 175.585 176.300 -0.000 0.000 2.809 9 D CA 1.109 55.109 54.000 -0.000 0.000 2.577 9 D CB -0.116 40.684 40.800 -0.000 0.000 1.078 9 D HN 0.222 8.592 8.370 -0.000 0.000 0.807 13 D N -1.452 118.948 120.400 -0.000 0.000 4.100 13 D HA -0.350 4.290 4.640 -0.000 0.000 0.287 13 D C -1.003 175.297 176.300 -0.000 0.000 2.266 13 D CA 0.587 54.587 54.000 -0.000 0.000 1.075 13 D CB 0.106 40.906 40.800 -0.000 0.000 1.032 13 D HN -0.196 8.174 8.370 -0.000 0.000 1.209 14 I N 1.304 121.874 120.570 -0.000 0.000 2.587 14 I HA -0.150 4.020 4.170 -0.000 0.000 0.284 14 I C 0.663 176.780 176.117 -0.000 0.000 1.134 14 I CA 0.535 61.835 61.300 -0.000 0.000 1.410 14 I CB 0.237 38.237 38.000 -0.000 0.000 1.392 14 I HN -0.112 8.098 8.210 -0.000 0.000 0.545 15 L N 0.000 121.223 121.223 -0.000 0.000 2.949 15 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 15 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 15 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 15 L HN 0.000 8.230 8.230 -0.000 0.000 0.502