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_P 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 0.000 175.578 175.510 0.114 0.000 1.280 671 N CA 0.000 53.164 53.050 0.191 0.000 0.885 671 N CB 0.000 38.577 38.487 0.149 0.000 1.341 672 W N 4.358 125.615 121.300 -0.072 0.000 2.342 672 W HA 0.024 4.684 4.660 -0.000 0.000 0.297 672 W C 0.662 176.990 176.519 -0.319 0.000 1.213 672 W CA 1.285 58.501 57.345 -0.215 0.000 1.251 672 W CB -0.200 29.062 29.460 -0.331 0.000 1.136 672 W HN 0.587 nan 8.180 nan 0.000 0.526 673 F N -0.837 119.144 119.950 0.051 0.000 2.771 673 F HA -0.053 4.473 4.527 -0.001 0.000 0.299 673 F C 2.015 177.579 175.800 -0.392 0.000 1.177 673 F CA 0.440 58.341 58.000 -0.165 0.000 1.450 673 F CB -0.598 38.407 39.000 0.009 0.000 1.114 673 F HN -0.124 nan 8.300 nan 0.000 0.587 674 C N -0.759 118.267 119.300 -0.458 0.000 2.865 674 C HA 0.172 4.631 4.460 -0.001 0.000 0.280 674 C C 2.640 176.930 174.990 -1.167 0.000 1.255 674 C CA -0.301 58.160 59.018 -0.928 0.000 1.705 674 C CB -0.760 26.131 27.740 -1.416 0.000 2.080 674 C HN 0.449 nan 8.230 nan 0.000 0.591 675 I N 1.824 121.928 120.570 -0.776 0.000 2.151 675 I HA -0.162 4.008 4.170 -0.001 0.000 0.243 675 I C 1.864 177.837 176.117 -0.239 0.000 1.080 675 I CA 1.650 62.731 61.300 -0.365 0.000 1.339 675 I CB -0.940 36.863 38.000 -0.329 0.000 1.039 675 I HN 0.458 nan 8.210 nan 0.000 0.409 679 L N -0.463 120.917 121.223 0.263 0.000 2.056 679 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 679 L C 2.215 179.187 176.870 0.169 0.000 1.078 679 L CA 2.251 57.191 54.840 0.166 0.000 0.749 679 L CB -0.605 41.517 42.059 0.105 0.000 0.901 679 L HN 0.007 nan 8.230 nan 0.000 0.433 680 W N 1.404 122.720 121.300 0.026 0.000 2.381 680 W HA -0.219 4.441 4.660 -0.001 0.000 0.301 680 W C 2.714 179.252 176.519 0.032 0.000 1.205 680 W CA 1.729 59.082 57.345 0.014 0.000 1.285 680 W CB 0.060 29.516 29.460 -0.007 0.000 1.133 680 W HN -0.055 nan 8.180 nan 0.000 0.521 681 K N 0.787 121.330 120.400 0.238 0.000 2.057 681 K HA -0.235 4.085 4.320 -0.001 0.000 0.206 681 K C 2.239 178.809 176.600 -0.050 0.000 1.050 681 K CA 1.713 58.043 56.287 0.071 0.000 0.935 681 K CB -0.458 32.187 32.500 0.241 0.000 0.715 681 K HN 0.045 nan 8.250 nan 0.000 0.439 682 K N 1.131 121.541 120.400 0.017 0.000 2.152 682 K HA -0.216 4.103 4.320 -0.001 0.000 0.206 682 K C 1.899 178.453 176.600 -0.078 0.000 1.048 682 K CA 1.990 58.267 56.287 -0.017 0.000 0.933 682 K CB 0.043 32.555 32.500 0.020 0.000 0.721 682 K HN 0.214 nan 8.250 nan 0.000 0.447 683 K N 0.428 120.750 120.400 -0.130 0.000 2.099 683 K HA -0.014 4.306 4.320 -0.001 0.000 0.203 683 K C 1.105 177.545 176.600 -0.267 0.000 1.047 683 K CA 0.157 56.343 56.287 -0.168 0.000 0.963 683 K CB -0.200 32.208 32.500 -0.154 0.000 0.759 683 K HN -0.167 nan 8.250 nan 0.000 0.451 684 K N 0.000 120.111 120.400 -0.481 0.000 2.780 684 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 684 K CA 0.000 55.936 56.287 -0.585 0.000 0.838 684 K CB 0.000 31.782 32.500 -1.197 0.000 1.064 684 K HN 0.000 nan 8.250 nan 0.000 0.543