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_P 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 0.183 0.000 1.280 671 N CA 0.000 53.158 53.050 0.180 0.000 0.885 671 N CB 0.000 38.601 38.487 0.190 0.000 1.341 672 W N 4.535 125.830 121.300 -0.009 0.000 2.338 672 W HA -0.025 4.635 4.660 -0.000 0.000 0.304 672 W C 1.034 177.427 176.519 -0.210 0.000 1.212 672 W CA 1.502 58.751 57.345 -0.160 0.000 1.264 672 W CB -0.361 28.911 29.460 -0.314 0.000 1.142 672 W HN 0.600 nan 8.180 nan 0.000 0.512 673 F N 0.684 120.739 119.950 0.174 0.000 2.583 673 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 673 F C 1.797 177.536 175.800 -0.102 0.000 1.131 673 F CA 1.396 59.396 58.000 0.000 0.000 1.467 673 F CB -0.438 38.631 39.000 0.115 0.000 1.097 673 F HN -0.134 nan 8.300 nan 0.000 0.586 674 D N -0.426 119.990 120.400 0.027 0.000 2.366 674 D HA 0.089 4.729 4.640 -0.000 0.000 0.205 674 D C 2.374 178.627 176.300 -0.077 0.000 1.022 674 D CA 0.407 54.406 54.000 -0.002 0.000 0.868 674 D CB 0.045 40.866 40.800 0.034 0.000 0.953 674 D HN 0.259 nan 8.370 nan 0.000 0.514 675 I N 1.518 121.975 120.570 -0.187 0.000 2.208 675 I HA -0.259 3.910 4.170 -0.000 0.000 0.245 675 I C 2.427 178.449 176.117 -0.158 0.000 1.097 675 I CA 1.534 62.716 61.300 -0.197 0.000 1.363 675 I CB -0.635 37.173 38.000 -0.320 0.000 1.051 675 I HN 0.054 nan 8.210 nan 0.000 0.413 676 T N -1.570 112.859 114.554 -0.207 0.000 2.962 676 T HA -0.120 4.229 4.350 -0.000 0.000 0.270 676 T C 1.048 175.755 174.700 0.011 0.000 1.088 676 T CA 0.417 62.448 62.100 -0.114 0.000 1.127 676 T CB -0.600 68.175 68.868 -0.154 0.000 0.883 676 T HN 0.374 nan 8.240 nan 0.000 0.493 680 W N 1.841 123.114 121.300 -0.045 0.000 2.436 680 W HA 0.022 4.682 4.660 -0.000 0.000 0.284 680 W C 1.924 178.428 176.519 -0.026 0.000 1.225 680 W CA 1.807 59.132 57.345 -0.034 0.000 1.271 680 W CB 0.105 29.545 29.460 -0.034 0.000 1.114 680 W HN -0.029 nan 8.180 nan 0.000 0.559 681 R N 0.676 121.109 120.500 -0.112 0.000 2.307 681 R HA 0.029 4.369 4.340 -0.000 0.000 0.199 681 R C 1.032 177.176 176.300 -0.260 0.000 1.000 681 R CA 0.154 56.053 56.100 -0.334 0.000 1.023 681 R CB -0.180 30.077 30.300 -0.072 0.000 0.908 681 R HN -0.059 nan 8.270 nan 0.000 0.473 682 R N 0.000 120.398 120.500 -0.170 0.000 2.786 682 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 682 R CA 0.000 56.025 56.100 -0.125 0.000 0.921 682 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 682 R HN 0.000 nan 8.270 nan 0.000 0.535