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 2fx8_1_Q DATA FIRST_RESID 671 DATA SEQUENCE NWFDITNXLW RR 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 671 N HA 0.000 nan 4.740 nan 0.000 0.220 671 N C 0.000 175.620 175.510 0.184 0.000 1.280 671 N CA 0.000 53.157 53.050 0.177 0.000 0.885 671 N CB 0.000 38.603 38.487 0.193 0.000 1.341 672 W N 4.210 125.505 121.300 -0.008 0.000 2.338 672 W HA 0.021 4.681 4.660 0.000 0.000 0.304 672 W C 0.936 177.331 176.519 -0.206 0.000 1.212 672 W CA 1.401 58.655 57.345 -0.151 0.000 1.264 672 W CB -0.310 28.975 29.460 -0.291 0.000 1.142 672 W HN 0.590 nan 8.180 nan 0.000 0.512 673 F N 0.554 120.601 119.950 0.162 0.000 2.641 673 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 673 F C 1.756 177.485 175.800 -0.119 0.000 1.146 673 F CA 1.366 59.351 58.000 -0.026 0.000 1.464 673 F CB -0.333 38.734 39.000 0.113 0.000 1.101 673 F HN -0.139 nan 8.300 nan 0.000 0.585 674 D N -0.505 119.913 120.400 0.030 0.000 2.369 674 D HA 0.127 4.767 4.640 0.000 0.000 0.211 674 D C 2.303 178.559 176.300 -0.073 0.000 1.077 674 D CA 0.305 54.306 54.000 0.001 0.000 0.842 674 D CB 0.247 41.072 40.800 0.042 0.000 0.947 674 D HN 0.283 nan 8.370 nan 0.000 0.509 675 I N 1.555 122.012 120.570 -0.188 0.000 2.142 675 I HA -0.261 3.909 4.170 0.000 0.000 0.240 675 I C 2.631 178.654 176.117 -0.157 0.000 1.078 675 I CA 1.512 62.692 61.300 -0.199 0.000 1.343 675 I CB -0.593 37.205 38.000 -0.337 0.000 1.046 675 I HN 0.051 nan 8.210 nan 0.000 0.405 676 T N -0.829 113.593 114.554 -0.219 0.000 2.737 676 T HA -0.207 4.143 4.350 0.000 0.000 0.269 676 T C 1.141 175.846 174.700 0.009 0.000 1.040 676 T CA 0.942 62.971 62.100 -0.118 0.000 1.142 676 T CB -0.775 67.998 68.868 -0.158 0.000 0.861 676 T HN 0.373 nan 8.240 nan 0.000 0.456 680 W N 2.814 124.086 121.300 -0.045 0.000 2.381 680 W HA -0.046 4.614 4.660 0.000 0.000 0.301 680 W C 2.319 178.823 176.519 -0.026 0.000 1.205 680 W CA 1.657 58.981 57.345 -0.035 0.000 1.285 680 W CB 0.060 29.498 29.460 -0.036 0.000 1.133 680 W HN -0.093 nan 8.180 nan 0.000 0.521 681 R N 0.370 120.875 120.500 0.008 0.000 2.235 681 R HA -0.003 4.337 4.340 0.000 0.000 0.213 681 R C 1.231 177.416 176.300 -0.192 0.000 1.059 681 R CA 0.356 56.355 56.100 -0.169 0.000 0.997 681 R CB -0.264 30.055 30.300 0.033 0.000 0.884 681 R HN 0.138 nan 8.270 nan 0.000 0.462 682 R N 0.000 120.420 120.500 -0.134 0.000 2.786 682 R HA 0.000 4.340 4.340 0.000 0.000 0.208 682 R CA 0.000 56.034 56.100 -0.111 0.000 0.921 682 R CB 0.000 30.258 30.300 -0.069 0.000 0.687 682 R HN 0.000 nan 8.270 nan 0.000 0.535