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 1twx_1_C DATA FIRST_RESID 300 DATA SEQUENCE DFEEIPGEXL 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 300 D HA 0.000 nan 4.640 nan 0.000 0.175 300 D C 0.000 176.325 176.300 0.042 0.000 2.045 300 D CA 0.000 54.045 54.000 0.074 0.000 0.868 300 D CB 0.000 40.902 40.800 0.170 0.000 0.688 301 F N 2.994 122.944 119.950 -0.000 0.000 2.404 301 F HA 0.341 4.868 4.527 -0.000 0.000 0.345 301 F C 0.919 176.719 175.800 -0.000 0.000 1.110 301 F CA -0.714 57.286 58.000 -0.000 0.000 1.130 301 F CB 1.036 40.036 39.000 -0.000 0.000 1.129 301 F HN -0.158 nan 8.300 nan 0.000 0.500 302 E N 2.652 122.916 120.200 0.106 0.000 2.452 302 E HA -0.020 4.330 4.350 -0.000 0.000 0.261 302 E C -0.543 176.112 176.600 0.092 0.000 0.987 302 E CA -0.605 55.837 56.400 0.069 0.000 0.926 302 E CB 0.524 30.241 29.700 0.027 0.000 0.934 302 E HN 0.508 nan 8.360 nan 0.000 0.452 303 E N 2.917 123.155 120.200 0.063 0.000 2.502 303 E HA 0.112 4.461 4.350 -0.000 0.000 0.261 303 E C -0.160 176.468 176.600 0.046 0.000 0.974 303 E CA 0.261 56.692 56.400 0.051 0.000 0.936 303 E CB 0.054 29.774 29.700 0.034 0.000 0.926 303 E HN 0.430 nan 8.360 nan 0.000 0.459 304 I N -1.090 119.505 120.570 0.042 0.000 2.863 304 I HA 0.569 4.738 4.170 -0.000 0.000 0.311 304 I C -2.230 173.900 176.117 0.022 0.000 1.026 304 I CA -2.975 58.346 61.300 0.034 0.000 1.077 304 I CB -0.036 37.986 38.000 0.037 0.000 1.262 304 I HN 0.207 nan 8.210 nan 0.000 0.461 305 P HA 0.074 nan 4.420 nan 0.000 0.265 305 P C 1.006 178.312 177.300 0.010 0.000 1.167 305 P CA 0.557 63.665 63.100 0.012 0.000 0.760 305 P CB 0.425 32.132 31.700 0.011 0.000 0.783 306 G N 2.357 111.162 108.800 0.008 0.000 2.418 306 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 306 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 306 G C 0.277 175.180 174.900 0.004 0.000 1.158 306 G CA 0.356 45.460 45.100 0.006 0.000 0.771 306 G HN 0.712 nan 8.290 nan 0.000 0.545 309 L N 0.000 121.223 121.223 -0.001 0.000 2.949 309 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 309 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 309 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 309 L HN 0.000 nan 8.230 nan 0.000 0.502