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 2fx9_1_Q DATA FIRST_RESID 671 DATA SEQUENCE NWFCITXWLW KKKK 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 0.000 175.616 175.510 0.177 0.000 1.280 671 N CA 0.000 53.184 53.050 0.223 0.000 0.885 671 N CB 0.000 38.602 38.487 0.192 0.000 1.341 672 W N 4.586 125.861 121.300 -0.041 0.000 2.308 672 W HA -0.118 4.542 4.660 -0.000 0.000 0.301 672 W C 0.683 177.026 176.519 -0.293 0.000 1.220 672 W CA 1.516 58.748 57.345 -0.188 0.000 1.240 672 W CB -0.309 28.956 29.460 -0.326 0.000 1.142 672 W HN 0.608 nan 8.180 nan 0.000 0.521 673 F N -0.944 119.036 119.950 0.049 0.000 2.641 673 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 673 F C 2.219 177.778 175.800 -0.402 0.000 1.146 673 F CA 0.755 58.643 58.000 -0.187 0.000 1.464 673 F CB -0.647 38.345 39.000 -0.014 0.000 1.101 673 F HN -0.130 nan 8.300 nan 0.000 0.585 674 C N -0.709 118.336 119.300 -0.425 0.000 2.735 674 C HA 0.137 4.597 4.460 -0.000 0.000 0.271 674 C C 2.637 176.949 174.990 -1.129 0.000 1.281 674 C CA -0.355 58.125 59.018 -0.896 0.000 1.719 674 C CB -0.899 25.991 27.740 -1.418 0.000 2.024 674 C HN 0.426 nan 8.230 nan 0.000 0.566 675 I N 1.806 121.939 120.570 -0.727 0.000 2.087 675 I HA -0.195 3.975 4.170 -0.000 0.000 0.240 675 I C 1.926 177.900 176.117 -0.239 0.000 1.054 675 I CA 1.797 62.905 61.300 -0.320 0.000 1.311 675 I CB -1.143 36.706 38.000 -0.252 0.000 1.024 675 I HN 0.437 nan 8.210 nan 0.000 0.402 679 L N 0.426 121.807 121.223 0.264 0.000 2.056 679 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 679 L C 2.188 179.169 176.870 0.184 0.000 1.078 679 L CA 2.596 57.540 54.840 0.174 0.000 0.749 679 L CB -1.098 41.026 42.059 0.109 0.000 0.901 679 L HN 0.072 nan 8.230 nan 0.000 0.433 680 W N 0.756 122.069 121.300 0.021 0.000 2.355 680 W HA -0.192 4.468 4.660 -0.000 0.000 0.309 680 W C 2.344 178.882 176.519 0.032 0.000 1.206 680 W CA 1.780 59.132 57.345 0.011 0.000 1.284 680 W CB -0.033 29.420 29.460 -0.012 0.000 1.145 680 W HN -0.041 nan 8.180 nan 0.000 0.502 681 K N 0.687 121.291 120.400 0.339 0.000 2.063 681 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 681 K C 1.897 178.492 176.600 -0.008 0.000 1.048 681 K CA 1.907 58.289 56.287 0.160 0.000 0.928 681 K CB -0.889 31.792 32.500 0.302 0.000 0.713 681 K HN 0.299 nan 8.250 nan 0.000 0.442 682 K N 1.775 122.200 120.400 0.043 0.000 1.978 682 K HA -0.164 4.156 4.320 -0.000 0.000 0.214 682 K C 1.963 178.520 176.600 -0.072 0.000 1.049 682 K CA 1.685 57.970 56.287 -0.003 0.000 0.939 682 K CB -0.043 32.475 32.500 0.029 0.000 0.721 682 K HN -0.023 nan 8.250 nan 0.000 0.441 683 K N 0.999 121.344 120.400 -0.092 0.000 2.286 683 K HA -0.181 4.139 4.320 -0.000 0.000 0.203 683 K C 1.066 177.540 176.600 -0.210 0.000 1.045 683 K CA 0.816 57.025 56.287 -0.131 0.000 0.935 683 K CB -0.163 32.260 32.500 -0.128 0.000 0.737 683 K HN 0.031 nan 8.250 nan 0.000 0.460 684 K N 0.000 120.212 120.400 -0.313 0.000 2.780 684 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 684 K CA 0.000 56.063 56.287 -0.373 0.000 0.838 684 K CB 0.000 32.231 32.500 -0.449 0.000 1.064 684 K HN 0.000 nan 8.250 nan 0.000 0.543