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_S 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 0.000 175.633 175.510 0.205 0.000 1.280 671 N CA 0.000 53.166 53.050 0.193 0.000 0.885 671 N CB 0.000 38.608 38.487 0.202 0.000 1.341 672 W N 4.564 125.867 121.300 0.005 0.000 2.325 672 W HA -0.033 4.627 4.660 0.000 0.000 0.299 672 W C 0.798 177.206 176.519 -0.184 0.000 1.215 672 W CA 1.413 58.676 57.345 -0.136 0.000 1.244 672 W CB -0.277 29.017 29.460 -0.278 0.000 1.140 672 W HN 0.588 nan 8.180 nan 0.000 0.523 673 F N 0.307 120.337 119.950 0.134 0.000 2.771 673 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 673 F C 1.776 177.501 175.800 -0.124 0.000 1.177 673 F CA 1.237 59.208 58.000 -0.047 0.000 1.450 673 F CB -0.315 38.739 39.000 0.091 0.000 1.114 673 F HN -0.141 nan 8.300 nan 0.000 0.587 674 D N -0.526 119.891 120.400 0.029 0.000 2.398 674 D HA 0.143 4.783 4.640 -0.000 0.000 0.210 674 D C 2.309 178.566 176.300 -0.072 0.000 1.094 674 D CA 0.301 54.301 54.000 -0.000 0.000 0.839 674 D CB 0.332 41.156 40.800 0.041 0.000 0.963 674 D HN 0.276 nan 8.370 nan 0.000 0.506 675 I N 1.553 122.012 120.570 -0.185 0.000 2.142 675 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 675 I C 2.637 178.659 176.117 -0.158 0.000 1.078 675 I CA 1.540 62.722 61.300 -0.197 0.000 1.343 675 I CB -0.619 37.180 38.000 -0.336 0.000 1.046 675 I HN 0.043 nan 8.210 nan 0.000 0.405 676 T N -0.828 113.592 114.554 -0.224 0.000 2.778 676 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 676 T C 1.114 175.817 174.700 0.004 0.000 1.050 676 T CA 0.888 62.915 62.100 -0.121 0.000 1.137 676 T CB -0.758 68.014 68.868 -0.159 0.000 0.860 676 T HN 0.374 nan 8.240 nan 0.000 0.468 680 W N 2.982 124.255 121.300 -0.045 0.000 2.363 680 W HA -0.056 4.604 4.660 -0.000 0.000 0.296 680 W C 2.369 178.873 176.519 -0.026 0.000 1.212 680 W CA 1.693 59.017 57.345 -0.035 0.000 1.260 680 W CB 0.056 29.495 29.460 -0.035 0.000 1.131 680 W HN -0.075 nan 8.180 nan 0.000 0.530 681 R N 0.317 120.836 120.500 0.032 0.000 2.189 681 R HA -0.012 4.328 4.340 -0.000 0.000 0.223 681 R C 1.215 177.408 176.300 -0.178 0.000 1.092 681 R CA 0.506 56.523 56.100 -0.140 0.000 0.989 681 R CB -0.296 30.024 30.300 0.033 0.000 0.876 681 R HN 0.161 nan 8.270 nan 0.000 0.457 682 R N 0.000 120.430 120.500 -0.117 0.000 2.786 682 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 682 R CA 0.000 56.039 56.100 -0.102 0.000 0.921 682 R CB 0.000 30.264 30.300 -0.060 0.000 0.687 682 R HN 0.000 nan 8.270 nan 0.000 0.535